From 8f94610b598c35c76fc5f31eeb8c00402b488b1a Mon Sep 17 00:00:00 2001 From: Shaun Weatherly Date: Fri, 13 Dec 2024 15:12:32 -0500 Subject: [PATCH 01/96] Added default dmrg `settings.py` to `external`, modified workflow, + initial testing. --- .github/workflows/quemb_unittest.yml | 4 ++-- src/quemb/shared/external/dmrgscf_settings.py | 18 ++++++++++++++++++ tests/dmrg_molBE_test.py | 4 ++-- 3 files changed, 22 insertions(+), 4 deletions(-) create mode 100644 src/quemb/shared/external/dmrgscf_settings.py diff --git a/.github/workflows/quemb_unittest.yml b/.github/workflows/quemb_unittest.yml index 733e54d5..e61607ab 100644 --- a/.github/workflows/quemb_unittest.yml +++ b/.github/workflows/quemb_unittest.yml @@ -107,9 +107,9 @@ jobs: run: | pip install -r tests/test_requirements.txt pip install git+https://github.com/pyscf/dmrgscf + pip install block2 PYSCFHOME=$(pip show pyscf-dmrgscf | grep 'Location' | tr ' ' '\n' | tail -n 1) - wget https://raw.githubusercontent.com/pyscf/dmrgscf/master/pyscf/dmrgscf/settings.py.example - mv settings.py.example ${PYSCFHOME}/pyscf/dmrgscf/settings.py + cp src/quemb/shared/external/dmrgscf_settings.py ${PYSCFHOME}/pyscf/dmrgscf/settings.py pip install . diff --git a/src/quemb/shared/external/dmrgscf_settings.py b/src/quemb/shared/external/dmrgscf_settings.py new file mode 100644 index 00000000..be2a248a --- /dev/null +++ b/src/quemb/shared/external/dmrgscf_settings.py @@ -0,0 +1,18 @@ +# +#This file sets the environment. +#Configs will be used in dmrgsci.py and chemps2.py +# + +import os +from pyscf import lib + +#For Block and Block2 solvers +BLOCKEXE = 'block2main' +BLOCKEXE_COMPRESS_NEVPT = 'block2main' +BLOCKSCRATCHDIR = str(os.getpid()) +BLOCKRUNTIMEDIR = str(os.getpid()) +MPIPREFIX = '' +BLOCKVERSION = None + +#For chemps2 solvers +#PYCHEMPS2BIN = '/path/to/CheMPS2/build/PyCheMPS2/PyCheMPS2.so' diff --git a/tests/dmrg_molBE_test.py b/tests/dmrg_molBE_test.py index 11020e32..45b0397a 100644 --- a/tests/dmrg_molBE_test.py +++ b/tests/dmrg_molBE_test.py @@ -19,8 +19,8 @@ class TestBE_DMRG(unittest.TestCase): @unittest.skipIf( - not os.getenv("QUEMB_DO_KNOWN_TO_FAIL_TESTS") == "true", - reason="This test is known to fail.", + dmrgscf is None, + reason="Optional module 'dmrgscf' not imported correctly.", ) def test_h8_sto3g_pipek(self): mol = gto.M() From 1a1fb396dbcd6469cdd00bb896fe898b8fbadad4 Mon Sep 17 00:00:00 2001 From: Shaun Weatherly Date: Fri, 13 Dec 2024 15:30:46 -0500 Subject: [PATCH 02/96] `ruff` fixes in `dmrgscf_settings` --- src/quemb/shared/external/dmrgscf_settings.py | 11 +++++------ 1 file changed, 5 insertions(+), 6 deletions(-) diff --git a/src/quemb/shared/external/dmrgscf_settings.py b/src/quemb/shared/external/dmrgscf_settings.py index be2a248a..c34f8f30 100644 --- a/src/quemb/shared/external/dmrgscf_settings.py +++ b/src/quemb/shared/external/dmrgscf_settings.py @@ -1,12 +1,11 @@ # -#This file sets the environment. -#Configs will be used in dmrgsci.py and chemps2.py +# This file sets the environment. +# Configs will be used in dmrgsci.py and chemps2.py # import os -from pyscf import lib -#For Block and Block2 solvers +# For Block and Block2 solvers BLOCKEXE = 'block2main' BLOCKEXE_COMPRESS_NEVPT = 'block2main' BLOCKSCRATCHDIR = str(os.getpid()) @@ -14,5 +13,5 @@ MPIPREFIX = '' BLOCKVERSION = None -#For chemps2 solvers -#PYCHEMPS2BIN = '/path/to/CheMPS2/build/PyCheMPS2/PyCheMPS2.so' +# For chemps2 solvers +# PYCHEMPS2BIN = '/path/to/CheMPS2/build/PyCheMPS2/PyCheMPS2.so' From e7d557096e00fc420a4a966266c48f77c46f4948 Mon Sep 17 00:00:00 2001 From: Shaun Weatherly Date: Fri, 13 Dec 2024 15:33:11 -0500 Subject: [PATCH 03/96] `ruff` fixes again. --- src/quemb/shared/external/dmrgscf_settings.py | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/src/quemb/shared/external/dmrgscf_settings.py b/src/quemb/shared/external/dmrgscf_settings.py index c34f8f30..8fbc90cf 100644 --- a/src/quemb/shared/external/dmrgscf_settings.py +++ b/src/quemb/shared/external/dmrgscf_settings.py @@ -6,11 +6,11 @@ import os # For Block and Block2 solvers -BLOCKEXE = 'block2main' -BLOCKEXE_COMPRESS_NEVPT = 'block2main' +BLOCKEXE = "block2main" +BLOCKEXE_COMPRESS_NEVPT = "block2main" BLOCKSCRATCHDIR = str(os.getpid()) BLOCKRUNTIMEDIR = str(os.getpid()) -MPIPREFIX = '' +MPIPREFIX = "" BLOCKVERSION = None # For chemps2 solvers From 72818056124c2a5a66858090dca255e50352de3f Mon Sep 17 00:00:00 2001 From: Shaun Weatherly Date: Tue, 14 Jan 2025 14:37:15 -0500 Subject: [PATCH 04/96] Merging and bringing up to date. --- example/molbe_dmrg_block2.py | 4 ++-- example/molbe_h8_chemical_potential.py | 11 ++++++++--- src/quemb/shared/helper.py | 8 ++++++++ 3 files changed, 18 insertions(+), 5 deletions(-) diff --git a/example/molbe_dmrg_block2.py b/example/molbe_dmrg_block2.py index 8660ead2..4206e1d0 100644 --- a/example/molbe_dmrg_block2.py +++ b/example/molbe_dmrg_block2.py @@ -46,7 +46,7 @@ # any clear advantage to using any one scheme over another, # the Pipek-Mezey scheme continues to be the most popular. With # BE-DMRG, localization takes place prior to fragmentation: - fobj = fragpart(be_type="be1", mol=mol) + fobj = fragpart(be_type="be1", frag_type="graphgen", mol=mol) mybe = BE( mf, fobj, @@ -91,7 +91,7 @@ mol.charge = 0 mol.spin = 0 mol.build() -fobj = fragpart(be_type="be2", mol=mol) +fobj = fragpart(be_type="be2", frag_type="graphgen", mol=mol) mybe = BE(mf, fobj, lo_method="pipek-mezey", pop_method="lowdin") # We automatically construct the fragment DMRG schedules based on user keywords. diff --git a/example/molbe_h8_chemical_potential.py b/example/molbe_h8_chemical_potential.py index 456f8016..56815d7f 100644 --- a/example/molbe_h8_chemical_potential.py +++ b/example/molbe_h8_chemical_potential.py @@ -33,7 +33,7 @@ # Perform BE calculations with different fragment schemes: # Define BE1 fragments -fobj = fragpart(be_type="be1", mol=mol) +fobj = fragpart(be_type="be1", frag_type="autogen", mol=mol) # Initialize BE mybe = BE(mf, fobj) # Perform chemical potential optimization @@ -45,7 +45,12 @@ print(f"*** BE1 Correlation Energy Error (%) : {err_:>8.4f} %") # Define BE2 fragments -fobj = fragpart(be_type="be2", mol=mol) +fobj = fragpart(be_type="be2", frag_type="autogen", mol=mol) +mybe = BE(mf, fobj) +mybe.optimize(solver="FCI", only_chem=True) + +# Define BE2 fragments +fobj = fragpart(be_type="be2", frag_type="graphgen", mol=mol) mybe = BE(mf, fobj) mybe.optimize(solver="FCI", only_chem=True) @@ -55,7 +60,7 @@ print(f"*** BE2 Correlation Energy Error (%) : {err_:>8.4f} %") # Define BE3 fragments -fobj = fragpart(be_type="be3", mol=mol) +fobj = fragpart(be_type="be3", frag_type="graphgen", mol=mol) mybe = BE(mf, fobj) mybe.optimize(solver="FCI", only_chem=True) diff --git a/src/quemb/shared/helper.py b/src/quemb/shared/helper.py index df5bc037..ffaccd9c 100644 --- a/src/quemb/shared/helper.py +++ b/src/quemb/shared/helper.py @@ -62,3 +62,11 @@ def ncore_(z: int) -> int: else: raise ValueError("Ncore not computed in helper.ncore(), add it yourself!") return nc + + +def delete_multiple_files(*args: Iterable[Path]) -> None: + for file in args: + if file.is_file(): + file.unlink() + else: + delete_multiple_files(file.iterdir()) From cf7d9e4d4ea03cb82498868bbb3fc004a0441fce Mon Sep 17 00:00:00 2001 From: Shaun <102768645+ShaunWeatherly@users.noreply.github.com> Date: Tue, 14 Jan 2025 14:38:50 -0500 Subject: [PATCH 05/96] Merge from Main (#87) * Automatic generation of API documentation (#70) - Create API reference automatically for all public members of quemb Before this change one had to manually create rst files and manage them. Now they are recursively created automatically. The layout of the documentation matches the layout of the namespace - This change automatically ensures that all (public) docstrings are actually parsed by Sphinx and it is ensured that they are properly written. Had to fix some docstrings - Type-hinting is now picked up by sphinx. * H5py use contextmanager (#73) * put if __main__ guard to test * use h5py contextmanager nearly everywhere * fixed a bug from wrong close statement * Fix parallelization and add parallel tests (#75) * fix _opt to work with be_parallel * modify oneshot to work with be_func_parallel * modify two tests to use nproc > 1 * fix ruff errors * modify octane test * Remove CCSD reference from octane test * Final scratch dir attempt (#74) # Mayor changes This PR unifies the use of the ScratchDir. It is now guaranteed, that files are cleaned up if the calculation exits with no error. (If the user passes `WorkDir(cleanup_at_end=False)` the files are retained). A `WorkDir` is passed from the top of the call stack to the bottom. This allows the user to change the WorkDir if necessary. (Fixes #19) Got rid of some special cased keyword arguments for DMRG and moved them into an explicit `DMRG_solver_kwargs`. This way we can catch arguments that are supplied and do nothing. It is probably a good idea to do the same for SHCI specific keywords @lweisburn . It is probably a good idea to get rid of the dictionary altogether and to replace it with a dataclass. # Minor changes If the `__init__` of a class was just populating the attributes, then I replaced the class definition with `attrs.define`. On the way I did a lot of type hinting. It is probably a good idea to double check my assumptions in review. Additionally, I did some refactoring, where explicit open-close pairs where replaced with context managers. The same was true for multiprocessing Pools. Here and there I encountered constructs that could be simplified a lot ```python3 veffs = [] [veffs.append(result.get()) for result in results] # becomes veffs = [result.get() for result in results] ``` or ```python3 self.frozen_core = False if not fobj.frozen_core else True # becomes self.frozen_core = fobj.frozen_core ``` or ```python3 rdm_return = False if relax_density: rdm_return = True # becomes rdm_return = relax_density ``` * Update fragment energies (#79) * Untangling eeval and frag_energy energy evaluation options * small changes for frag_energy consistency * start changing eeval and ereturn in parallel functions, making serial and parallel consistent * put if __main__ guard to test * use h5py contextmanager nearly everywhere * changed mbe.StoreBE into attrs defined class * ignore broken link to numpy.float64 in documentation * fixed a bug from wrong close statement * testsuite don't wait for analysis * added types for molbe BE object * fixed wrong close statements * fixed scratch-dir for molbe-be * added typing for molbe.BE.optimize - this fixed a likely bug in optimize. previously we had J0 = [[J0[-1, -1]]] now it is J0 = [[J0[-1][-1]]] since it is a list[list[float]] * renamed _opt.py to opt.py finished BEOPT attrs refactoring * pass on solver_kwargs to be_func * added types to be_func * added delete multiple_files function * use the new scratch dir in be_func * added types to molbe.BE.optimize + call self.scratch_dir.cleanup call self.scratch_dir.cleanup in both `optimize` and `oneshot` * moved schmidt_decomposition to prevent circular import makes much more sense like this * added type hints to be_func_parallel * fixed typo * fixed several small errors in the code * fixed be_func_parallel calls * simplified be_func_parallel * added types to run_solver * use frag_scratch in be_func_parallel * use frag_scratch in run_solver * added typehints to kbe BE class * simplified a few boolean expressions * the tests should be working now * ensure scratch cleanup for kbe * removed call to self.compute_energy_full (related to #35) * write nicer Pool statements - used proper list comprehensions - use contextmanager for Pool * fixed naming error * use more explicit way of freeing memory (it is still ugly... ) * refactored expression * use Tuple[int, ...] for numpy shapes :-( * refactored WorkDir to use atexit.register for cleanup * added better docstring for config * require static analysis to be ok for running test suite * renamed DMRG specific solver kwargs to its proper name * better naming for DMRG stuff * added types to block2 DMRG function * refactor some DMRG arguments * change behaviour of scratch contextmanager now it is ensured, that files are deleted even after an exception when using it as context manager and cleanup_at_end=True * fixed the deadlock in the test requirements * added new scratch dir also to ube * avoid list[list[float]]; use consistently array instead * Update energy keywords and logic in restricted BE, serial and parallel, oneshot and parallel. Update and rearrange some documentation for the keywords TODO: add non-cumulant energy, update unrestricted BE * Update kbe/pbe and kbe/misc for consistency * Fix kbe/pbe and kbe/misc to raise error for non-cumulant * Add non-cumulant energy option for molecular code * remove mypy attempt from get_energy_frag for now * fix be2puffin call of oneshot and update ube oneshot default * Update get_frag_energy function to work for periodic calculations * Remove double del line * remove redundant frag_energy keyword * Update src/quemb/molbe/helper.py, eri_file to be optional Co-authored-by: Minsik * Update src/quemb/molbe/mbe.py: ebe_tot readability Co-authored-by: Minsik * move use_cumulant to optimize and oneshot, not BE --------- Co-authored-by: Leah Weisburn Co-authored-by: Oskar Weser Co-authored-by: Minsik * Adding back veff0 for molecular code, removing the now-unnecessary hf_veff from be_func (#81) * More type annotations + simpler boolean expressions (#76) Simplifications in the code - A couple more type annotations - simpler boolean expressions - removed keyword arguments if they are always true in the code * Dataclass for solver kwargs (#77) - Introduced a dataclass for solver kwargs. This is makes it much more explicit what arguments are supported by DMRG and SHCI - Could simplify the interface of BE by removing a couple of arguments * Simplify init (#82) - moved the saving operation out of the __init__ method. - don't redundantly store information from `fobj`, but use `fobj` itself directly. * Make numpy shorter (#83) - replacing `np.dot` with `@` - replacing the `numpy.something` calls with `from numpy import something` if functions appear several times - replacing the `numpy.something` call with `np.something` if a function appears rarely --------- Co-authored-by: Oskar Weser Co-authored-by: Leah Weisburn <51750430+lweisburn@users.noreply.github.com> Co-authored-by: Leah Weisburn Co-authored-by: Minsik --- .github/workflows/build_docs.yml | 4 +- .github/workflows/quemb_unittest.yml | 2 +- .gitignore | 1 + .../_templates/custom-class-template.rst | 28 + .../_templates/custom-module-template.rst | 66 ++ docs/source/api_reference.rst | 13 + docs/source/conf.py | 32 +- docs/source/fragment.rst | 27 - docs/source/index.rst | 13 +- docs/source/kernel.rst | 33 - docs/source/misc.rst | 9 - docs/source/nitpick-exceptions | 1 + docs/source/optimize.rst | 15 - docs/source/pfrag.rst | 19 - docs/source/solvers.rst | 58 -- docs/source/usage.rst | 49 -- example/kbe_polyacetylene.py | 4 +- example/molbe_dmrg_block2.py | 49 +- example/molbe_hexene_oneshot_uccsd.py | 2 +- mypy.ini | 2 +- src/quemb/kbe/autofrag.py | 61 +- src/quemb/kbe/helper.py | 12 +- src/quemb/kbe/lo.py | 230 +++-- src/quemb/kbe/lo_k.py | 148 ++-- src/quemb/kbe/misc.py | 54 +- src/quemb/kbe/pbe.py | 555 ++++++------ src/quemb/kbe/pfrag.py | 118 ++- src/quemb/kbe/solver.py | 8 +- src/quemb/molbe/be_parallel.py | 508 +++++------ src/quemb/molbe/eri_onthefly.py | 12 +- src/quemb/molbe/helper.py | 108 +-- src/quemb/molbe/lo.py | 254 +++--- src/quemb/molbe/mbe.py | 536 ++++++------ src/quemb/molbe/misc.py | 85 +- src/quemb/molbe/{_opt.py => opt.py} | 137 ++- src/quemb/molbe/pfrag.py | 173 +++- src/quemb/molbe/solver.py | 788 +++++++++--------- src/quemb/molbe/ube.py | 159 ++-- src/quemb/shared/config.py | 33 +- src/quemb/shared/external/ccsd_rdm.py | 22 +- src/quemb/shared/external/lo_helper.py | 9 +- src/quemb/shared/external/optqn.py | 60 +- src/quemb/shared/external/uccsd_eri.py | 9 +- .../shared/external/unrestricted_utils.py | 6 +- src/quemb/shared/helper.py | 38 +- src/quemb/shared/io.py | 9 +- src/quemb/shared/manage_scratch.py | 145 ++-- src/quemb/shared/typing.py | 31 +- tests/chem_dm_kBE_test.py | 6 +- tests/molbe_octane_get_rdms_test.py | 3 +- tests/molbe_octane_test.py | 36 +- tests/molbe_oneshot_rbe_hcore_test.py | 2 +- tests/molbe_oneshot_rbe_qmmm-fromchk_test.py | 2 +- tests/scratch_manager_test.py | 6 +- tests/ube-oneshot_test.py | 2 +- 55 files changed, 2348 insertions(+), 2444 deletions(-) create mode 100644 docs/source/_templates/custom-class-template.rst create mode 100644 docs/source/_templates/custom-module-template.rst create mode 100644 docs/source/api_reference.rst delete mode 100644 docs/source/fragment.rst delete mode 100644 docs/source/kernel.rst delete mode 100644 docs/source/misc.rst delete mode 100644 docs/source/optimize.rst delete mode 100644 docs/source/pfrag.rst delete mode 100644 docs/source/solvers.rst delete mode 100644 docs/source/usage.rst rename src/quemb/molbe/{_opt.py => opt.py} (70%) diff --git a/.github/workflows/build_docs.yml b/.github/workflows/build_docs.yml index bb27b717..38792d1c 100644 --- a/.github/workflows/build_docs.yml +++ b/.github/workflows/build_docs.yml @@ -18,10 +18,10 @@ jobs: steps: - uses: actions/checkout@v4 - - name: Set up Python 3.10 + - name: Set up Python 3.12 uses: actions/setup-python@v5 with: - python-version: "3.10" + python-version: "3.12" cache: 'pip' - name: Install dependencies run: | diff --git a/.github/workflows/quemb_unittest.yml b/.github/workflows/quemb_unittest.yml index e61607ab..75ed468c 100644 --- a/.github/workflows/quemb_unittest.yml +++ b/.github/workflows/quemb_unittest.yml @@ -17,7 +17,7 @@ jobs: runs-on: ubuntu-latest strategy: matrix: - python-version: ["3.10"] + python-version: ["3.12"] steps: diff --git a/.gitignore b/.gitignore index e0b4ccfe..dafdd7b0 100644 --- a/.gitignore +++ b/.gitignore @@ -71,6 +71,7 @@ instance/ # Sphinx documentation docs/_build/ +docs/source/_autosummary # PyBuilder .pybuilder/ diff --git a/docs/source/_templates/custom-class-template.rst b/docs/source/_templates/custom-class-template.rst new file mode 100644 index 00000000..3313fefd --- /dev/null +++ b/docs/source/_templates/custom-class-template.rst @@ -0,0 +1,28 @@ +{{ fullname | escape | underline}} + +.. currentmodule:: {{ module }} + +.. autoclass:: {{ objname }} + + + {% block attributes %} + {% if attributes %} + .. rubric:: {{ _('Attributes') }} + + {% for item in attributes %} + .. autoattribute:: {{ name }}.{{ item }} + {%- endfor %} + {% endif %} + {% endblock %} + + {% block methods %} + {% if methods %} + .. rubric:: {{ _('Methods') }} + + .. autosummary:: + :toctree: + {% for item in methods %} + ~{{ name }}.{{ item }} + {%- endfor %} + {% endif %} + {% endblock %} \ No newline at end of file diff --git a/docs/source/_templates/custom-module-template.rst b/docs/source/_templates/custom-module-template.rst new file mode 100644 index 00000000..6adfe405 --- /dev/null +++ b/docs/source/_templates/custom-module-template.rst @@ -0,0 +1,66 @@ +{{ fullname | escape | underline}} + +.. automodule:: {{ fullname }} + + {% block attributes %} + {% if attributes %} + .. rubric:: Module Attributes + + .. autosummary:: + :toctree: + {% for item in attributes %} + {{ item }} + {%- endfor %} + {% endif %} + {% endblock %} + + {% block functions %} + {% if functions %} + .. rubric:: {{ _('Functions') }} + + .. autosummary:: + :toctree: + {% for item in functions %} + {{ item }} + {%- endfor %} + {% endif %} + {% endblock %} + + {% block classes %} + {% if classes %} + .. rubric:: {{ _('Classes') }} + + .. autosummary:: + :toctree: + :template: custom-class-template.rst + {% for item in classes %} + {{ item }} + {%- endfor %} + {% endif %} + {% endblock %} + + {% block exceptions %} + {% if exceptions %} + .. rubric:: {{ _('Exceptions') }} + + .. autosummary:: + :toctree: + {% for item in exceptions %} + {{ item }} + {%- endfor %} + {% endif %} + {% endblock %} + +{% block modules %} +{% if modules %} +.. rubric:: Modules + +.. autosummary:: + :toctree: + :template: custom-module-template.rst + :recursive: +{% for item in modules %} + {{ item }} +{%- endfor %} +{% endif %} +{% endblock %} diff --git a/docs/source/api_reference.rst b/docs/source/api_reference.rst new file mode 100644 index 00000000..539fbbb0 --- /dev/null +++ b/docs/source/api_reference.rst @@ -0,0 +1,13 @@ +API reference +============= + +.. currentmodule:: quemb + +.. autosummary:: + :toctree: _autosummary + :template: custom-module-template.rst + :recursive: + + molbe + kbe + shared diff --git a/docs/source/conf.py b/docs/source/conf.py index 51fb3e76..6e2813c8 100644 --- a/docs/source/conf.py +++ b/docs/source/conf.py @@ -14,30 +14,52 @@ # -- General configuration --------------------------------------------------- # https://www.sphinx-doc.org/en/master/usage/configuration.html#general-configuration +rst_prolog = """ +.. role:: python(code) + :language: python + :class: highlight + +.. role:: bash(code) + :language: bash + :class: highlight +""" + extensions = [ "sphinx.ext.autodoc", "sphinx.ext.napoleon", - "sphinx_rtd_theme", "sphinx.ext.intersphinx", "sphinx_autodoc_typehints", # https://github.com/tox-dev/sphinx-autodoc-typehints + "sphinx.ext.autosummary", + "sphinx_rtd_theme", ] +autodoc_typehints_format = "short" +autodoc_default_flags = [ + "members", + "special-members", + "private-members", + "undoc-members", +] +always_use_bars_union = True +python_use_unqualified_type_names = True + + napoleon_google_docstring = False napoleon_include_init_with_doc = True napoleon_numpy_docstring = True -exclude_patterns = [] +napoleon_use_param = True + +templates_path = ["_templates"] intersphinx_mapping = { "numpy": ("https://docs.scipy.org/doc/numpy/", None), "pandas": ("http://pandas.pydata.org/pandas-docs/stable/", None), "python": ("https://docs.python.org/3", None), "pyscf": ("https://pyscf.org/", None), + "h5py": ("https://docs.h5py.org/en/stable/", None), } -autodoc_typehints_format = "short" -python_use_unqualified_type_names = True - # -- Options for HTML output ------------------------------------------------- # https://www.sphinx-doc.org/en/master/usage/configuration.html#options-for-html-output diff --git a/docs/source/fragment.rst b/docs/source/fragment.rst deleted file mode 100644 index 57c0f926..00000000 --- a/docs/source/fragment.rst +++ /dev/null @@ -1,27 +0,0 @@ -Fragment Builder -**************** - -Fragments for molecular systems -=============================== - -.. toctree:: - :maxdepth: 4 -.. autoclass:: quemb.molbe.fragment.fragpart - :members: - :show-inheritance: - :undoc-members: - -.. automodule:: quemb.molbe.autofrag - :members: - -Fragments for perioric systems -============================== - -.. toctree:: - :maxdepth: 4 -.. autoclass:: quemb.kbe.fragment.fragpart - :members: - :show-inheritance: - :undoc-members: - -.. autofunction:: quemb.kbe.autofrag.autogen diff --git a/docs/source/index.rst b/docs/source/index.rst index 30d6edfa..89a24022 100644 --- a/docs/source/index.rst +++ b/docs/source/index.rst @@ -29,15 +29,4 @@ References :maxdepth: 1 install - usage - fragment - pfrag - kernel - optimize - solvers - misc - - - -.. role:: bash(code) - :language: bash \ No newline at end of file + api_reference \ No newline at end of file diff --git a/docs/source/kernel.rst b/docs/source/kernel.rst deleted file mode 100644 index c0705f32..00000000 --- a/docs/source/kernel.rst +++ /dev/null @@ -1,33 +0,0 @@ -BE Kernel -********* - -Molecular BE kernel -=================== - -.. toctree:: - :maxdepth: 4 -.. automodule:: quemb.molbe.mbe - :members: - -Periodic BE kernel -=================== - -.. toctree:: - :maxdepth: 4 -.. automodule:: quemb.kbe.pbe - :members: - -Parallel BE Solver -================== - -.. toctree:: - :maxdepth: 4 -.. automodule:: quemb.molbe.be_parallel - :members: - -Serial BE Solver -================ - -.. toctree:: - :maxdepth: 4 -.. autofunction:: quemb.molbe.solver.be_func diff --git a/docs/source/misc.rst b/docs/source/misc.rst deleted file mode 100644 index b120f715..00000000 --- a/docs/source/misc.rst +++ /dev/null @@ -1,9 +0,0 @@ -Misc. functionalities -********************* - -.. toctree:: - :maxdepth: 4 -.. autofunction:: quemb.molbe.misc.libint2pyscf -.. autofunction:: quemb.molbe.misc.be2fcidump -.. autofunction:: quemb.molbe.misc.ube2fcidump -.. autofunction:: quemb.molbe.misc.be2puffin diff --git a/docs/source/nitpick-exceptions b/docs/source/nitpick-exceptions index 357361e3..ccc310dc 100644 --- a/docs/source/nitpick-exceptions +++ b/docs/source/nitpick-exceptions @@ -1 +1,2 @@ py:class optional +py:class numpy.float64 diff --git a/docs/source/optimize.rst b/docs/source/optimize.rst deleted file mode 100644 index 14f46426..00000000 --- a/docs/source/optimize.rst +++ /dev/null @@ -1,15 +0,0 @@ -Optimization Routines -********************* - -Main BE optimization -==================== - -.. toctree:: - :maxdepth: 4 -.. autoclass:: quemb.molbe._opt.BEOPT - :members: - -Quasi-Newton optimization -========================= - -.. autoclass:: quemb.shared.external.optqn.FrankQN diff --git a/docs/source/pfrag.rst b/docs/source/pfrag.rst deleted file mode 100644 index 9a35c063..00000000 --- a/docs/source/pfrag.rst +++ /dev/null @@ -1,19 +0,0 @@ -Handling Fragments -****************** - -Molecular fragments -=================== - -.. toctree:: - :maxdepth: 4 -.. automodule:: quemb.molbe.pfrag - :members: - - -Periodic fragments -=================== - -.. toctree:: - :maxdepth: 4 -.. automodule:: quemb.kbe.pfrag - :members: diff --git a/docs/source/solvers.rst b/docs/source/solvers.rst deleted file mode 100644 index 48edb30d..00000000 --- a/docs/source/solvers.rst +++ /dev/null @@ -1,58 +0,0 @@ -Solver Routines -*************** - - -Orbital Localization -==================== - - -Density Matching Error -====================== - -.. autofunction:: quemb.molbe.solver.solve_error - -Interface to Quantum Chemistry Methods -====================================== - -.. autofunction:: quemb.molbe.solver.solve_mp2 - -.. autofunction:: quemb.molbe.solver.solve_ccsd - -.. autofunction:: quemb.molbe.helper.get_scfObj - -Schmidt Decomposition -===================== - -Molecular Schmidt decomposition -------------------------------- - -.. autofunction:: quemb.molbe.solver.schmidt_decomposition - -Periodic Schmidt decomposition ------------------------------- - -.. autofunction:: quemb.kbe.solver.schmidt_decomp_svd - -Handling Hamiltonian -==================== - -.. autofunction:: quemb.molbe.helper.get_eri - -.. autofunction:: quemb.molbe.helper.get_core - - -Build molecular HF potential ----------------------------- - -.. autofunction:: quemb.molbe.helper.get_veff - -Build perioidic HF potential ----------------------------- - -.. autofunction:: quemb.kbe.helper.get_veff - - -Handling Energies -================= - -.. autofunction:: quemb.molbe.helper.get_frag_energy \ No newline at end of file diff --git a/docs/source/usage.rst b/docs/source/usage.rst deleted file mode 100644 index c9a931c0..00000000 --- a/docs/source/usage.rst +++ /dev/null @@ -1,49 +0,0 @@ -Basic Usage -*********** - -There are only three steps to run BE calculations using QuEmb: - 1. Define fragments using ``fragpart``. - 2. Initialize BE using ``BE``. - 3. Density matching or chemical potential optimization using ``BE.optimize`` - -QuEmb requires molecular & Hartree-Fock calculation objects from pyscf. Refer to pyscf documentations: Molecules: `1 `_ & `2 `_, Solids: `3 `_ & `4 `_ - - -Simple example of BE calculation on molecular system:: - - from quemb.quemb.molbe import fragpart, BE - - # Perform pyscf calculations to get mol, mf objects - # See quemb/example/quemb.molbe_h8_density_matching.py - # get mol: pyscf.gto.M - # get mf: pyscf.scf.RHF - - # Define fragments - myFrag = fragpart(be_type='be2', mol=mol) - - # Initialize BE - mybe = BE(mf, myFrag) - - # Perform density matching in BE - mybe.optimize(solver='CCSD') - - -Simple example of periodic BE calculation on 1D periodic system:: - - from quemb.quemb.kbe import fragpart, BE - - # Perform pyscf pbc calculations to get cell, kmf, kpts - # See quemb/example/quemb.kbe_polyacetylene.py - # get cell: pyscf.pbc.gto.Cell - # get kmf: pyscf.pbc.scf.KRHF - # get kpts: 2D array of k-points - - nk = 3 # no. of kpoints - # Define fragments - myFrag = fragpart(be_type='be2', mol=cell, kpt=[1,1,nk]) - - # Initialize BE - mybe = BE(mf, myFrag, kpts=kpts) - - # Perform density matching in BE - mybe.optimize(solver='CCSD') diff --git a/example/kbe_polyacetylene.py b/example/kbe_polyacetylene.py index 1ce7dbb2..22f0f613 100644 --- a/example/kbe_polyacetylene.py +++ b/example/kbe_polyacetylene.py @@ -2,7 +2,7 @@ # A supercell with 4 carbon & 4 hydrogen atoms is defined as unit cell in # pyscf's periodic HF calculation -import numpy +import numpy as np from pyscf.pbc import df, gto, scf from quemb.kbe import BE, fragpart @@ -14,7 +14,7 @@ b = 8.0 c = 2.455 * 2.0 -lat = numpy.eye(3) +lat = np.eye(3) lat[0, 0] = a lat[1, 1] = b lat[2, 2] = c diff --git a/example/molbe_dmrg_block2.py b/example/molbe_dmrg_block2.py index 8660ead2..d1e99e32 100644 --- a/example/molbe_dmrg_block2.py +++ b/example/molbe_dmrg_block2.py @@ -2,22 +2,18 @@ # `block2` is a DMRG and sparse tensor network library developed by the # Garnet-Chan group at Caltech: https://block2.readthedocs.io/en/latest/index.html -import os - import matplotlib.pyplot as plt -import numpy +import numpy as np from pyscf import cc, fci, gto, scf from quemb.molbe import BE, fragpart +from quemb.molbe.solver import DMRG_ArgsUser # We'll consider the dissociation curve for a 1D chain of 8 H-atoms: num_points = 3 -seps = numpy.linspace(0.60, 1.6, num=num_points) +seps = np.linspace(0.60, 1.6, num=num_points) fci_ecorr, ccsd_ecorr, ccsdt_ecorr, bedmrg_ecorr = [], [], [], [] -# Specify a scratch directory for fragment DMRG files: -scratch = os.getcwd() - for a in seps: # Hartree-Fock serves as the starting point for all BE calculations: mol = gto.M() @@ -57,9 +53,10 @@ # Next, run BE-DMRG with default parameters and maxM=100. mybe.oneshot( solver="block2", # or 'DMRG', 'DMRGSCF', 'DMRGCI' - scratch_dir=scratch, # Scratch dir for fragment DMRG - maxM=100, # Max fragment bond dimension - force_cleanup=True, # Remove all fragment DMRG tmpfiles + solver_args=DMRG_ArgsUser( + maxM=100, # Max fragment bond dimension + force_cleanup=True, # Remove all fragment DMRG tmpfiles + ), ) bedmrg_ecorr.append(mybe.ebe_tot - mf.e_tot) @@ -79,7 +76,7 @@ ax.plot(seps, bedmrg_ecorr, "o-", linewidth=1, label="BE1-DMRG") ax.legend() -plt.savefig(os.path.join(scratch, f"BEDMRG_H8_PES{num_points}.png")) +plt.savefig(f"BEDMRG_H8_PES{num_points}.png") # (See ../quemb/example/figures/BEDMRG_H8_PES20.png for an example.) @@ -102,21 +99,22 @@ mybe.optimize( solver="block2", # or 'DMRG', 'DMRGSCF', 'DMRGCI' - scratch=scratch, # Scratch dir for fragment DMRG - startM=20, # Initial fragment bond dimension (1st sweep) - maxM=200, # Maximum fragment bond dimension max_iter=60, # Max number of sweeps - twodot_to_onedot=50, # Sweep num to switch from two- to one-dot algo. - max_mem=40, # Max memory (in GB) allotted to fragment DMRG - max_noise=1e-3, # Max MPS noise introduced per sweep - min_tol=1e-8, # Tighest Davidson tolerance per sweep - block_extra_keyword=["fiedler"], # Specify orbital reordering algorithm - force_cleanup=True, # Remove all fragment DMRG tmpfiles only_chem=True, + solver_args=DMRG_ArgsUser( + startM=20, # Initial fragment bond dimension (1st sweep) + maxM=200, # Maximum fragment bond dimension + twodot_to_onedot=50, # Sweep num to switch from two- to one-dot algo. + max_mem=40, # Max memory (in GB) allotted to fragment DMRG + max_noise=1e-3, # Max MPS noise introduced per sweep + min_tol=1e-8, # Tighest Davidson tolerance per sweep + block_extra_keyword=["fiedler"], # Specify orbital reordering algorithm + force_cleanup=True, # Remove all fragment DMRG tmpfiles + ), ) # Or, alternatively, we can construct a full schedule by hand: -schedule = { +schedule: dict[str, list[int] | list[float]] = { "scheduleSweeps": [0, 10, 20, 30, 40, 50], # Sweep indices "scheduleMaxMs": [25, 50, 100, 200, 500, 500], # Sweep maxMs "scheduleTols": [1e-5, 1e-5, 1e-6, 1e-6, 1e-8, 1e-8], # Sweep Davidson tolerances @@ -126,11 +124,12 @@ # and pass it to the fragment solver through `schedule_kwargs`: mybe.optimize( solver="block2", - scratch=scratch, - schedule_kwargs=schedule, - block_extra_keyword=["fiedler"], - force_cleanup=True, only_chem=True, + solver_args=DMRG_ArgsUser( + schedule_kwargs=schedule, + block_extra_keyword=["fiedler"], + force_cleanup=True, + ), ) # To make sure the calculation is proceeding as expected, make sure to check diff --git a/example/molbe_hexene_oneshot_uccsd.py b/example/molbe_hexene_oneshot_uccsd.py index c54ba570..e4118617 100644 --- a/example/molbe_hexene_oneshot_uccsd.py +++ b/example/molbe_hexene_oneshot_uccsd.py @@ -32,4 +32,4 @@ # Perform one round of BE, without density or chemical potential matching, # and return the energy. # clean_eri will delete all of the ERI files from scratch -mybe.oneshot(solver="UCCSD", nproc=nproc, calc_frag_energy=True, clean_eri=True) +mybe.oneshot(solver="UCCSD", nproc=nproc) diff --git a/mypy.ini b/mypy.ini index 80b2b678..9fb77851 100644 --- a/mypy.ini +++ b/mypy.ini @@ -6,7 +6,7 @@ # explicitly blacklist files, this means we can easily add in stricter type checks # by removing them from the blacklist -[mypy-quemb.molbe.ube,quemb.molbe.be_parallel,quemb.molbe.autofrag,quemb.molbe.eri_onthefly,quemb.molbe.fragment,quemb.molbe.helper,quemb.molbe.lchain,quemb.molbe.lo,quemb.molbe.mbe,quemb.molbe.misc,quemb.molbe._opt,quemb.molbe.pfrag,quemb.molbe.solver] +[mypy-quemb.molbe.ube,quemb.molbe.be_parallel,quemb.molbe.autofrag,quemb.molbe.eri_onthefly,quemb.molbe.fragment,quemb.molbe.helper,quemb.molbe.lchain,quemb.molbe.lo,quemb.molbe.mbe,quemb.molbe.misc,quemb.molbe.opt,quemb.molbe.pfrag,quemb.molbe.solver] disallow_untyped_defs = False check_untyped_defs = False diff --git a/src/quemb/kbe/autofrag.py b/src/quemb/kbe/autofrag.py index a159fd67..fc62dcb3 100644 --- a/src/quemb/kbe/autofrag.py +++ b/src/quemb/kbe/autofrag.py @@ -1,7 +1,7 @@ # Author(s): Oinam Romesh Meitei -import numpy +from numpy import arange, asarray, where from numpy.linalg import norm from pyscf import lib @@ -83,10 +83,10 @@ def sidefunc( rlist=[], ): if ext_list == []: - main_list.extend(unit2[numpy.where(unit1 == Idx)[0]]) - sub_list.extend(unit2[numpy.where(unit1 == Idx)[0]]) + main_list.extend(unit2[where(unit1 == Idx)[0]]) + sub_list.extend(unit2[where(unit1 == Idx)[0]]) else: - for sub_i in unit2[numpy.where(unit1 == Idx)[0]]: + for sub_i in unit2[where(unit1 == Idx)[0]]: if sub_i in rlist: continue if sub_i in ext_list: @@ -104,7 +104,7 @@ def sidefunc( close_be3 = [] if be_type == "be3" or be_type == "be4": - for lmin1 in unit2[numpy.where(unit1 == Idx)[0]]: + for lmin1 in unit2[where(unit1 == Idx)[0]]: for jdx, j in enumerate(coord): if ( jdx not in unit1 @@ -396,11 +396,9 @@ def autogen( lnk2 = 1 lattice_vector = cell.lattice_vectors() - Ts = lib.cartesian_prod( - (numpy.arange(lkpt[0]), numpy.arange(lkpt[1]), numpy.arange(lkpt[2])) - ) + Ts = lib.cartesian_prod((arange(lkpt[0]), arange(lkpt[1]), arange(lkpt[2]))) - Ls = numpy.dot(Ts, lattice_vector) + Ls = Ts @ lattice_vector # 1-2-(1-2)-1-2 # * * @@ -469,12 +467,12 @@ def autogen( kmsites = [] ktsites = [] - lunit = numpy.asarray(lunit) - runit = numpy.asarray(runit) - uunit = numpy.asarray(uunit) - dunit = numpy.asarray(dunit) - munit = numpy.asarray(munit) - tunit = numpy.asarray(tunit) + lunit = asarray(lunit) + runit = asarray(runit) + uunit = asarray(uunit) + dunit = asarray(dunit) + munit = asarray(munit) + tunit = asarray(tunit) inter_dist = 1000.0 if twoD and interlayer: @@ -1307,7 +1305,7 @@ def autogen( continue if be_type == "be3" or be_type == "be4": if jdx in lunit: - lmin1 = runit[numpy.where(lunit == jdx)[0]] + lmin1 = runit[where(lunit == jdx)[0]] if not twoD: flist.extend(lmin1) lsts.extend(lmin1) @@ -1387,7 +1385,7 @@ def autogen( bond=bond, ) if jdx in runit: - rmin1 = lunit[numpy.where(runit == jdx)[0]] + rmin1 = lunit[where(runit == jdx)[0]] if not twoD: flist.extend(rmin1) rsts.extend(rmin1) @@ -1467,7 +1465,7 @@ def autogen( ) if jdx in uunit: - umin1 = dunit[numpy.where(uunit == jdx)[0]] + umin1 = dunit[where(uunit == jdx)[0]] add_check_k(umin1, flist, usts, kusts, 2) if be_type == "be4": for kdx, k in enumerate(coord): @@ -1534,7 +1532,7 @@ def autogen( bond=bond, ) if jdx in dunit: - dmin1 = uunit[numpy.where(dunit == jdx)[0]] + dmin1 = uunit[where(dunit == jdx)[0]] add_check_k(dmin1, flist, dsts, kdsts, nk1) if be_type == "be4": @@ -1602,7 +1600,7 @@ def autogen( bond=bond, ) if jdx in munit: # - mmin1 = tunit[numpy.where(munit == jdx)[0]] + mmin1 = tunit[where(munit == jdx)[0]] add_check_k(mmin1, flist, msts, kmsts, nk1 * nk2) if be_type == "be4": for kdx, k in enumerate(coord): @@ -1656,7 +1654,7 @@ def autogen( ) if jdx in tunit: - tmin1 = munit[numpy.where(tunit == jdx)[0]] + tmin1 = munit[where(tunit == jdx)[0]] add_check_k(tmin1, flist, tsts, ktsts, nk1 + 2) if be_type == "be4": @@ -1724,7 +1722,7 @@ def autogen( pedg.append(kdx) if be_type == "be4": if kdx in lunit: - lmin1 = runit[numpy.where(lunit == kdx)[0]] + lmin1 = runit[where(lunit == kdx)[0]] for zdx in lmin1: if ( zdx in lsts @@ -1740,7 +1738,7 @@ def autogen( else: klsts.append(nk1) if kdx in runit: - rmin1 = lunit[numpy.where(runit == kdx)[0]] + rmin1 = lunit[where(runit == kdx)[0]] for zdx in rmin1: if ( zdx in rsts @@ -1755,7 +1753,7 @@ def autogen( else: krsts.append(2) if kdx in uunit: - umin1 = dunit[numpy.where(uunit == kdx)[0]] + umin1 = dunit[where(uunit == kdx)[0]] for zdx in umin1: if ( zdx in usts @@ -1767,7 +1765,7 @@ def autogen( usts.append(zdx) kusts.append(2) if kdx in dunit: - dmin1 = uunit[numpy.where(dunit == kdx)[0]] + dmin1 = uunit[where(dunit == kdx)[0]] for zdx in dmin1: if ( zdx in dsts @@ -1779,7 +1777,7 @@ def autogen( dsts.append(zdx) kdsts.append(nk1) if kdx in munit: - mmin1 = tunit[numpy.where(munit == kdx)[0]] + mmin1 = tunit[where(munit == kdx)[0]] for zdx in mmin1: if ( zdx in msts @@ -1791,7 +1789,7 @@ def autogen( msts.append(zdx) kmsts.append(nk1 * nk2) if kdx in tunit: - tmin1 = munit[numpy.where(tunit == kdx)[0]] + tmin1 = munit[where(tunit == kdx)[0]] for zdx in tmin1: if ( zdx in tsts @@ -1924,10 +1922,7 @@ def autogen( ) w.close() - if valence_basis is not None: - pao = True - else: - pao = False + pao = valence_basis is not None if pao: cell2 = cell.copy() @@ -1994,10 +1989,8 @@ def autogen( centerf_idx = [] edge = [] - conmax = True nkcon = True - if gamma_2d or gamma_1d: - conmax = False + conmax = not (gamma_2d or gamma_1d) Ns = Nsite + 1 uNs = Ns * unitcell Sites = sites__.copy() diff --git a/src/quemb/kbe/helper.py b/src/quemb/kbe/helper.py index 1a8860e5..dd3c52b6 100644 --- a/src/quemb/kbe/helper.py +++ b/src/quemb/kbe/helper.py @@ -1,6 +1,6 @@ # Author(s): Oinam Romesh Meitei -import numpy +from numpy import asarray, complex128, float64, zeros from numpy.linalg import multi_dot from pyscf import scf @@ -33,21 +33,21 @@ def get_veff(eri_, dm, S, TA, hf_veff, return_veff0=False): # construct rdm nk, nao, neo = TA.shape unused(nao) - P_ = numpy.zeros((neo, neo), dtype=numpy.complex128) + P_ = zeros((neo, neo), dtype=complex128) for k in range(nk): - Cinv = numpy.dot(TA[k].conj().T, S[k]) + Cinv = TA[k].conj().T @ S[k] P_ += multi_dot((Cinv, dm[k], Cinv.conj().T)) P_ /= float(nk) - P_ = numpy.asarray(P_.real, dtype=numpy.double) + P_ = asarray(P_.real, dtype=float64) - eri_ = numpy.asarray(eri_, dtype=numpy.double) + eri_ = asarray(eri_, dtype=float64) vj, vk = scf.hf.dot_eri_dm(eri_, P_, hermi=1, with_j=True, with_k=True) Veff_ = vj - 0.5 * vk # remove core contribution from hf_veff - Veff0 = numpy.zeros((neo, neo), dtype=numpy.complex128) + Veff0 = zeros((neo, neo), dtype=complex128) for k in range(nk): Veff0 += multi_dot((TA[k].conj().T, hf_veff[k], TA[k])) Veff0 /= float(nk) diff --git a/src/quemb/kbe/lo.py b/src/quemb/kbe/lo.py index 488e45f1..4fca07b4 100644 --- a/src/quemb/kbe/lo.py +++ b/src/quemb/kbe/lo.py @@ -3,8 +3,21 @@ # import os -import numpy +import numpy as np from libdmet.lo import pywannier90 +from numpy import ( + allclose, + array, + asarray, + complex128, + diag, + eye, + hstack, + sqrt, + where, + zeros, + zeros_like, +) from numpy.linalg import eigh, multi_dot, svd from quemb.kbe.lo_k import ( @@ -59,52 +72,52 @@ def localize( if lo_method == "lowdin": # Lowdin orthogonalization with k-points - W = numpy.zeros_like(self.S) + W = zeros_like(self.S) nk, nao, nmo = self.C.shape if self.frozen_core: - W_nocore = numpy.zeros_like(self.S[:, :, self.ncore :]) - lmo_coeff = numpy.zeros_like(self.C[:, self.ncore :, self.ncore :]) - cinv_ = numpy.zeros((nk, nmo - self.ncore, nao), dtype=numpy.complex128) + W_nocore = zeros_like(self.S[:, :, self.ncore :]) + lmo_coeff = zeros_like(self.C[:, self.ncore :, self.ncore :]) + cinv_ = zeros((nk, nmo - self.ncore, nao), dtype=complex128) else: - lmo_coeff = numpy.zeros_like(self.C) - cinv_ = numpy.zeros((nk, nmo, nao), dtype=numpy.complex128) + lmo_coeff = zeros_like(self.C) + cinv_ = zeros((nk, nmo, nao), dtype=complex128) for k in range(self.nkpt): es_, vs_ = eigh(self.S[k]) edx = es_ > 1.0e-14 - W[k] = (vs_[:, edx] / numpy.sqrt(es_[edx])) @ vs_[:, edx].conj().T + W[k] = (vs_[:, edx] / sqrt(es_[edx])) @ vs_[:, edx].conj().T for i in range(W[k].shape[1]): if W[k][i, i] < 0: W[:, i] *= -1 if self.frozen_core: - pcore = numpy.eye(W[k].shape[0]) - (self.P_core[k] @ self.S[k]) - C_ = numpy.dot(pcore, W[k]) + pcore = eye(W[k].shape[0]) - (self.P_core[k] @ self.S[k]) + C_ = pcore @ W[k] # PYSCF has basis in 1s2s3s2p2p2p3p3p3p format # fix no_core_idx - use population for now # C_ = C_[:,self.no_core_idx] Cpop = multi_dot((C_.conj().T, self.S[k], C_)) - Cpop = numpy.diag(Cpop.real) + Cpop = diag(Cpop.real) - no_core_idx = numpy.where(Cpop > 0.7)[0] + no_core_idx = where(Cpop > 0.7)[0] C_ = C_[:, no_core_idx] S_ = multi_dot((C_.conj().T, self.S[k], C_)) es_, vs_ = eigh(S_) edx = es_ > 1.0e-14 - W_ = (vs_[:, edx] / numpy.sqrt(es_[edx])) @ vs_[:, edx].conj().T - W_nocore[k] = numpy.dot(C_, W_) + W_ = (vs_[:, edx] / sqrt(es_[edx])) @ vs_[:, edx].conj().T + W_nocore[k] = C_ @ W_ lmo_coeff[k] = multi_dot( (W_nocore[k].conj().T, self.S[k], self.C[k][:, self.ncore :]), ) - cinv_[k] = numpy.dot(W_nocore[k].conj().T, self.S[k]) + cinv_[k] = W_nocore[k].conj().T @ self.S[k] else: lmo_coeff[k] = multi_dot((W[k].conj().T, self.S[k], self.C[k])) - cinv_[k] = numpy.dot(W[k].conj().T, self.S[k]) + cinv_[k] = W[k].conj().T @ self.S[k] if self.frozen_core: self.W = W_nocore else: @@ -118,19 +131,15 @@ def localize( S12, S2 = get_xovlp_k(self.cell, self.kpts, basis=valence_basis) ciao_ = get_iao_k(Co, S12, self.S, S2=S2) - arrange_by_atom = True # tmp - aos are not rearrange and so below is not necessary - if arrange_by_atom: - nk, nao, nlo = ciao_.shape - Ciao_ = numpy.zeros((nk, nao, nlo), dtype=numpy.complex128) - for k in range(self.nkpt): - aoind_by_atom = get_aoind_by_atom(self.cell) - ctmp, iaoind_by_atom = reorder_by_atom_( - ciao_[k], aoind_by_atom, self.S[k] - ) - Ciao_[k] = ctmp - else: - Ciao_ = ciao_.copy() + nk, nao, nlo = ciao_.shape + Ciao_ = zeros((nk, nao, nlo), dtype=complex128) + for k in range(self.nkpt): + aoind_by_atom = get_aoind_by_atom(self.cell) + ctmp, iaoind_by_atom = reorder_by_atom_( + ciao_[k], aoind_by_atom, self.S[k] + ) + Ciao_[k] = ctmp # get_pao_k returns canonical orthogonalized orbitals # Cpao = get_pao_k(Ciao, self.S, S12, S2, self.cell) @@ -139,24 +148,19 @@ def localize( Ciao_, self.S, self.cell, valence_basis, self.kpts ) - if arrange_by_atom: - nk, nao, nlo = cpao_.shape - Cpao_ = numpy.zeros((nk, nao, nlo), dtype=numpy.complex128) - for k in range(self.nkpt): - aoind_by_atom = get_aoind_by_atom(self.cell) - ctmp, paoind_by_atom = reorder_by_atom_( - cpao_[k], aoind_by_atom, self.S[k] - ) - Cpao_[k] = ctmp - else: - Cpao_ = cpao_.copy() + nk, nao, nlo = cpao_.shape + Cpao_ = zeros((nk, nao, nlo), dtype=complex128) + for k in range(self.nkpt): + aoind_by_atom = get_aoind_by_atom(self.cell) + ctmp, paoind_by_atom = reorder_by_atom_( + cpao_[k], aoind_by_atom, self.S[k] + ) + Cpao_[k] = ctmp nk, nao, nlo = Ciao_.shape if self.frozen_core: nk, nao, nlo = Ciao_.shape - Ciao_nocore = numpy.zeros( - (nk, nao, nlo - self.ncore), dtype=numpy.complex128 - ) + Ciao_nocore = zeros((nk, nao, nlo - self.ncore), dtype=complex128) for k in range(nk): Ccore = self.C[k][:, : self.ncore] Ciao_nocore[k] = remove_core_mo_k(Ciao_[k], Ccore, self.S[k]) @@ -169,17 +173,17 @@ def localize( s12_core_, s2_core = get_xovlp_k(self.cell, self.kpts, basis=core_basis) C_core_ = self.C[:, :, : self.ncore].copy() nk_, nao_, nmo_ = C_core_.shape - s1_core = numpy.zeros((nk_, nmo_, nmo_), dtype=self.S.dtype) - s12_core = numpy.zeros( + s1_core = zeros((nk_, nmo_, nmo_), dtype=self.S.dtype) + s12_core = zeros( (nk_, nmo_, s12_core_.shape[-1]), dtype=s12_core_.dtype ) - C_core = numpy.zeros((nk_, self.ncore, self.ncore), dtype=C_core_.dtype) + C_core = zeros((nk_, self.ncore, self.ncore), dtype=C_core_.dtype) for k in range(nk_): C_core[k] = C_core_[k].conj().T @ self.S[k] @ C_core_[k] s1_core[k] = C_core_[k].conj().T @ self.S[k] @ C_core_[k] s12_core[k] = C_core_[k].conj().T @ s12_core_[k] ciao_core_ = get_iao_k(C_core, s12_core, s1_core, s2_core, ortho=False) - ciao_core = numpy.zeros( + ciao_core = zeros( (nk_, nao_, ciao_core_.shape[-1]), dtype=ciao_core_.dtype ) for k in range(nk_): @@ -193,11 +197,9 @@ def localize( C_nocore = self.C[:, :, self.ncore :].copy() C_nocore_occ_ = C_nocore[:, :, : self.Nocc].copy() nk_, nao_, nmo_ = C_nocore.shape - s1_val = numpy.zeros((nk_, nmo_, nmo_), dtype=self.S.dtype) - s12_val = numpy.zeros( - (nk_, nmo_, s12_val_.shape[-1]), dtype=s12_val_.dtype - ) - C_nocore_occ = numpy.zeros( + s1_val = zeros((nk_, nmo_, nmo_), dtype=self.S.dtype) + s12_val = zeros((nk_, nmo_, s12_val_.shape[-1]), dtype=s12_val_.dtype) + C_nocore_occ = zeros( (nk_, nao_ - self.ncore, C_nocore_occ_.shape[-1]), dtype=C_nocore_occ_.dtype, ) @@ -210,44 +212,39 @@ def localize( ciao_val_ = get_iao_k( C_nocore_occ, s12_val, s1_val, s2_val, ortho=False ) - Ciao_ = numpy.zeros( - (nk_, nao_, ciao_val_.shape[-1]), dtype=ciao_val_.dtype - ) + Ciao_ = zeros((nk_, nao_, ciao_val_.shape[-1]), dtype=ciao_val_.dtype) for k in range(nk_): Ciao_[k] = C_nocore[k] @ ciao_val_[k] Ciao_[k] = symm_orth_k(Ciao_[k], ovlp=self.S[k]) # stack core|val nao = self.S.shape[-1] - c_core_val = numpy.zeros( + c_core_val = zeros( (nk_, nao, Ciao_.shape[-1] + self.ncore), dtype=Ciao_.dtype ) for k in range(nk_): - c_core_val[k] = numpy.hstack((ciao_core[k], Ciao_[k])) + c_core_val[k] = hstack((ciao_core[k], Ciao_[k])) - arrange_by_atom = True # tmp - aos are not rearrange and so below is not necessary # (iaoind_by_atom is used to stack iao|pao later) - if arrange_by_atom: - nk, nao, nlo = c_core_val.shape - for k in range(self.nkpt): - aoind_by_atom = get_aoind_by_atom(self.cell) - ctmp, iaoind_by_atom = reorder_by_atom_( - c_core_val[k], aoind_by_atom, self.S[k] - ) + nk, nao, nlo = c_core_val.shape + for k in range(self.nkpt): + aoind_by_atom = get_aoind_by_atom(self.cell) + ctmp, iaoind_by_atom = reorder_by_atom_( + c_core_val[k], aoind_by_atom, self.S[k] + ) cpao_ = get_pao_native_k( c_core_val, self.S, self.cell, valence_basis, self.kpts, ortho=True ) - if arrange_by_atom: - nk, nao, nlo = cpao_.shape - Cpao_ = numpy.zeros((nk, nao, nlo), dtype=numpy.complex128) - for k in range(self.nkpt): - aoind_by_atom = get_aoind_by_atom(self.cell) - ctmp, paoind_by_atom = reorder_by_atom_( - cpao_[k], aoind_by_atom, self.S[k] - ) - Cpao_[k] = ctmp + nk, nao, nlo = cpao_.shape + Cpao_ = zeros((nk, nao, nlo), dtype=complex128) + for k in range(self.nkpt): + aoind_by_atom = get_aoind_by_atom(self.cell) + ctmp, paoind_by_atom = reorder_by_atom_( + cpao_[k], aoind_by_atom, self.S[k] + ) + Cpao_[k] = ctmp Cpao = Cpao_.copy() Ciao = Ciao_.copy() @@ -264,7 +261,7 @@ def localize( self.mol, kpts=self.kpts, mo_coeff=Ciao_, mo_energy=mo_energy_ ) - num_wann = numpy.asarray(iaomf.mo_coeff).shape[2] + num_wann = asarray(iaomf.mo_coeff).shape[2] keywords = """ num_iter = 5000 dis_num_iter = 0 @@ -280,38 +277,31 @@ def localize( iaomf, self.kmesh, num_wann, other_keywords=keywords ) - A_matrix = numpy.zeros( - (self.nkpt, num_wann, num_wann), dtype=numpy.complex128 - ) + A_matrix = zeros((self.nkpt, num_wann, num_wann), dtype=complex128) - i_init = True for k in range(self.nkpt): - if i_init: - A_matrix[k] = numpy.eye(num_wann, dtype=numpy.complex128) - else: - ovlp_ciao = Ciao[k].conj().T @ self.S[k] @ Ciao[k] - A_matrix[k] = ovlp_ciao + A_matrix[k] = eye(num_wann, dtype=complex128) A_matrix = A_matrix.transpose(1, 2, 0) w90.kernel(A_matrix=A_matrix) - u_mat = numpy.array( - w90.U_matrix.transpose(2, 0, 1), order="C", dtype=numpy.complex128 + u_mat = array( + w90.U_matrix.transpose(2, 0, 1), order="C", dtype=complex128 ) os.system("cp wannier90.wout wannier90_iao.wout") os.system("rm wannier90.*") nk, nao, nlo = Ciao_.shape - Ciao = numpy.zeros((nk, nao, nlo), dtype=numpy.complex128) + Ciao = zeros((nk, nao, nlo), dtype=complex128) for k in range(self.nkpt): - Ciao[k] = numpy.dot(Ciao_[k], u_mat[k]) + Ciao[k] = Ciao_[k] @ u_mat[k] # Stack Ciao - Wstack = numpy.zeros( + Wstack = zeros( (self.nkpt, Ciao.shape[1], Ciao.shape[2] + Cpao.shape[2]), - dtype=numpy.complex128, + dtype=complex128, ) if self.frozen_core: for k in range(self.nkpt): @@ -350,18 +340,16 @@ def localize( nlo = self.W.shape[2] nao = self.S.shape[2] - lmo_coeff = numpy.zeros((self.nkpt, nlo, nmo), dtype=numpy.complex128) - cinv_ = numpy.zeros((self.nkpt, nlo, nao), dtype=numpy.complex128) + lmo_coeff = zeros((self.nkpt, nlo, nmo), dtype=complex128) + cinv_ = zeros((self.nkpt, nlo, nao), dtype=complex128) if nmo > nlo: Co_nocore = self.C[:, :, self.ncore : self.Nocc] Cv = self.C[:, :, self.Nocc :] # Ensure that the LOs span the occupied space for k in range(self.nkpt): - assert numpy.allclose( - numpy.sum( - (self.W[k].conj().T @ self.S[k] @ Co_nocore[k]) ** 2.0 - ), + assert allclose( + np.sum((self.W[k].conj().T @ self.S[k] @ Co_nocore[k]) ** 2.0), self.Nocc - self.ncore, ) # Find virtual orbitals that lie in the span of LOs @@ -370,23 +358,21 @@ def localize( ) unused(u) nvlo = nlo - self.Nocc - self.ncore - assert numpy.allclose(numpy.sum(l[:nvlo]), nvlo) - C_ = numpy.hstack([Co_nocore[k], Cv[k] @ vt[:nvlo].conj().T]) + assert allclose(np.sum(l[:nvlo]), nvlo) + C_ = hstack([Co_nocore[k], Cv[k] @ vt[:nvlo].conj().T]) lmo_ = self.W[k].conj().T @ self.S[k] @ C_ - assert numpy.allclose( - lmo_.conj().T @ lmo_, numpy.eye(lmo_.shape[1]) - ) + assert allclose(lmo_.conj().T @ lmo_, eye(lmo_.shape[1])) lmo_coeff.append(lmo_) else: for k in range(self.nkpt): lmo_coeff[k] = multi_dot( (self.W[k].conj().T, self.S[k], self.C[k][:, self.ncore :]), ) - cinv_[k] = numpy.dot(self.W[k].conj().T, self.S[k]) + cinv_[k] = self.W[k].conj().T @ self.S[k] - assert numpy.allclose( + assert allclose( lmo_coeff[k].conj().T @ lmo_coeff[k], - numpy.eye(lmo_coeff[k].shape[1]), + eye(lmo_coeff[k].shape[1]), ) self.lmo_coeff = lmo_coeff @@ -394,16 +380,12 @@ def localize( elif lo_method == "wannier": nk, nao, nmo = self.C.shape - lorb = numpy.zeros((nk, nao, nmo), dtype=numpy.complex128) - lorb_nocore = numpy.zeros( - (nk, nao, nmo - self.ncore), dtype=numpy.complex128 - ) + lorb = zeros((nk, nao, nmo), dtype=complex128) + lorb_nocore = zeros((nk, nao, nmo - self.ncore), dtype=complex128) for k in range(nk): es_, vs_ = eigh(self.S[k]) edx = es_ > 1.0e-14 - lorb[k] = numpy.dot( - vs_[:, edx] / numpy.sqrt(es_[edx]), vs_[:, edx].conj().T - ) + lorb[k] = vs_[:, edx] / sqrt(es_[edx]) @ vs_[:, edx].conj().T if self.frozen_core: Ccore = self.C[k][:, : self.ncore] @@ -443,41 +425,33 @@ def localize( """ w90 = pywannier90.W90(lmf, self.kmesh, num_wann, other_keywords=keywords) - A_matrix = numpy.zeros( - (self.nkpt, num_wann, num_wann), dtype=numpy.complex128 - ) + A_matrix = zeros((self.nkpt, num_wann, num_wann), dtype=complex128) # Using A=I + lowdin orbital and A= + |psi> is the same - i_init = True for k in range(self.nkpt): - if i_init: - A_matrix[k] = numpy.eye(num_wann, dtype=numpy.complex128) + A_matrix[k] = eye(num_wann, dtype=complex128) A_matrix = A_matrix.transpose(1, 2, 0) w90.kernel(A_matrix=A_matrix) - u_mat = numpy.array( - w90.U_matrix.transpose(2, 0, 1), order="C", dtype=numpy.complex128 - ) + u_mat = array(w90.U_matrix.transpose(2, 0, 1), order="C", dtype=complex128) nk, nao, nlo = lmf.mo_coeff.shape - W = numpy.zeros((nk, nao, nlo), dtype=numpy.complex128) + W = zeros((nk, nao, nlo), dtype=complex128) for k in range(nk): - W[k] = numpy.dot(lmf.mo_coeff[k], u_mat[k]) + W[k] = lmf.mo_coeff[k] @ u_mat[k] self.W = W - lmo_coeff = numpy.zeros( - (self.nkpt, nlo, nmo - self.ncore), dtype=numpy.complex128 - ) - cinv_ = numpy.zeros((self.nkpt, nlo, nao), dtype=numpy.complex128) + lmo_coeff = zeros((self.nkpt, nlo, nmo - self.ncore), dtype=complex128) + cinv_ = zeros((self.nkpt, nlo, nao), dtype=complex128) for k in range(nk): lmo_coeff[k] = multi_dot( (self.W[k].conj().T, self.S[k], self.C[k][:, self.ncore :]), ) - cinv_[k] = numpy.dot(self.W[k].conj().T, self.S[k]) - assert numpy.allclose( + cinv_[k] = self.W[k].conj().T @ self.S[k] + assert allclose( lmo_coeff[k].conj().T @ lmo_coeff[k], - numpy.eye(lmo_coeff[k].shape[1]), + eye(lmo_coeff[k].shape[1]), ) self.lmo_coeff = lmo_coeff self.cinv = cinv_ diff --git a/src/quemb/kbe/lo_k.py b/src/quemb/kbe/lo_k.py index 584d7d38..b174f9e7 100644 --- a/src/quemb/kbe/lo_k.py +++ b/src/quemb/kbe/lo_k.py @@ -2,8 +2,19 @@ # Oinam Meitei # -import numpy +import numpy as np import scipy +from numpy import ( + allclose, + array, + asarray, + complex128, + diag, + eye, + where, + zeros, + zeros_like, +) from numpy.linalg import eigh, inv, multi_dot, norm from pyscf.pbc import gto as pgto @@ -35,13 +46,13 @@ def cano_orth(A, thr=1.0e-7, ovlp=None): def get_symm_orth_mat_k(A, thr=1.0e-7, ovlp=None): S = dot_gen(A, A, ovlp) e, u = scipy.linalg.eigh(S) - if int(numpy.sum(e < thr)) > 0: + if (e < thr).any(): raise ValueError( "Linear dependence is detected in the column space of A: " "smallest eigenvalue (%.3E) is less than thr (%.3E). " - "Please use 'cano_orth' instead." % (numpy.min(e), thr) + "Please use 'cano_orth' instead." % (np.min(e), thr) ) - return u @ numpy.diag(e**-0.5) @ u.conj().T + return u @ diag(e**-0.5) @ u.conj().T def symm_orth_k(A, thr=1.0e-7, ovlp=None): @@ -50,40 +61,44 @@ def symm_orth_k(A, thr=1.0e-7, ovlp=None): def get_xovlp_k(cell, kpts, basis="sto-3g"): - """ - Gets set of valence orbitals based on smaller (should be minimal) basis - inumpy.t: - cell - pyscf cell object, just need it for the working basis - basis - the IAO basis, Knizia recommended 'minao' - returns: - S12 - Overlap of two basis sets + """Gets set of valence orbitals based on smaller (should be minimal) basis + + Parameters + ---------- + cell: + pyscf cell object, just need it for the working basis + basis: + the IAO basis, Knizia recommended 'minao' + + Returns + ------- + tuple: + S12 - Overlap of two basis sets, S22 - Overlap in new basis set """ cell_alt = cell.copy() cell_alt.basis = basis cell_alt.build() - S22 = numpy.array( - cell_alt.pbc_intor("int1e_ovlp", hermi=1, kpts=kpts), dtype=numpy.complex128 - ) - S12 = numpy.array( + S22 = array(cell_alt.pbc_intor("int1e_ovlp", hermi=1, kpts=kpts), dtype=complex128) + S12 = array( pgto.cell.intor_cross("int1e_ovlp", cell, cell_alt, kpts=kpts), - dtype=numpy.complex128, + dtype=complex128, ) return (S12, S22) def remove_core_mo_k(Clo, Ccore, S, thr=0.5): - assert numpy.allclose(Clo.conj().T @ S @ Clo, numpy.eye(Clo.shape[1])) - assert numpy.allclose(Ccore.conj().T @ S @ Ccore, numpy.eye(Ccore.shape[1])) + assert allclose(Clo.conj().T @ S @ Clo, eye(Clo.shape[1])) + assert allclose(Ccore.conj().T @ S @ Ccore, eye(Ccore.shape[1])) n, nlo = Clo.shape ncore = Ccore.shape[1] Pcore = Ccore @ Ccore.conj().T @ S - Clo1 = (numpy.eye(n) - Pcore) @ Clo - pop = numpy.diag(Clo1.conj().T @ S @ Clo1) - idx_keep = numpy.where(pop > thr)[0] + Clo1 = (eye(n) - Pcore) @ Clo + pop = diag(Clo1.conj().T @ S @ Clo1) + idx_keep = where(pop > thr)[0] assert len(idx_keep) == nlo - ncore Clo2 = symm_orth_k(Clo1[:, idx_keep], ovlp=S) @@ -92,41 +107,49 @@ def remove_core_mo_k(Clo, Ccore, S, thr=0.5): def get_iao_k(Co, S12, S1, S2=None, ortho=True): """ - Args: - Co: occupied coefficient matrix with core - p: valence AO matrix in AO - no: number of occ orbitals - S12: ovlp between working basis and valence basis - can be thought of as working basis in valence basis - S1: ao ovlp matrix - S2: valence AO ovlp + + Parameters + ---------- + Co: + occupied coefficient matrix with core + p: + valence AO matrix in AO + no: + number of occ orbitals + S12: + ovlp between working basis and valence basis + can be thought of as working basis in valence basis + S1: + ao ovlp matrix + S2: + valence AO ovlp """ nk, nao, nmo = S12.shape unused(nmo) - P1 = numpy.zeros_like(S1, dtype=numpy.complex128) - P2 = numpy.zeros_like(S2, dtype=numpy.complex128) + P1 = zeros_like(S1, dtype=complex128) + P2 = zeros_like(S2, dtype=complex128) for k in range(nk): P1[k] = scipy.linalg.inv(S1[k]) P2[k] = scipy.linalg.inv(S2[k]) - Ciao = numpy.zeros((nk, nao, S12.shape[-1]), dtype=numpy.complex128) + Ciao = zeros((nk, nao, S12.shape[-1]), dtype=complex128) for k in range(nk): # Cotil = P1[k] @ S12[k] @ P2[k] @ S12[k].conj().T @ Co[k] Cotil = multi_dot((P1[k], S12[k], P2[k], S12[k].conj().T, Co[k])) - ptil = numpy.dot(P1[k], S12[k]) + ptil = P1[k] @ S12[k] Stil = multi_dot((Cotil.conj().T, S1[k], Cotil)) - Po = numpy.dot(Co[k], Co[k].conj().T) + Po = Co[k] @ Co[k].conj().T Stil_inv = inv(Stil) Potil = multi_dot((Cotil, Stil_inv, Cotil.conj().T)) Ciao[k] = ( - numpy.eye(nao, dtype=numpy.complex128) - - numpy.dot((Po + Potil - 2.0 * multi_dot((Po, S1[k], Potil))), S1[k]) + eye(nao, dtype=complex128) + - (Po + Potil - 2.0 * multi_dot([Po, S1[k], Potil])) @ S1[k] ) @ ptil if ortho: Ciao[k] = symm_orth_k(Ciao[k], ovlp=S1[k]) @@ -140,36 +163,53 @@ def get_iao_k(Co, S12, S1, S2=None, ortho=True): def get_pao_k(Ciao, S, S12): """ - Args: - Ciao: output of :func:`get_iao` - S: ao ovlp matrix - S12: valence orbitals projected into ao basis - Return: - Cpao (orthogonalized) + + Parameters + ---------- + Ciao: + output of :func:`quemb.kbe.lo_k.get_iao_k` + S: + ao ovlp matrix + S12: + valence orbitals projected into ao basis + + Returns + ------- + Cpao: numpy.ndarray + (orthogonalized) """ nk, nao, niao = Ciao.shape unused(niao) Cpao = [] for k in range(nk): s12 = scipy.linalg.inv(S[k]) @ S12[k] - nonval = numpy.eye(nao) - s12 @ s12.conj().T + nonval = eye(nao) - s12 @ s12.conj().T Piao = Ciao[k] @ Ciao[k].conj().T @ S[k] - cpao_ = (numpy.eye(nao) - Piao) @ nonval + cpao_ = (eye(nao) - Piao) @ nonval Cpao.append(cano_orth(cpao_, ovlp=S[k])) - return numpy.asarray(Cpao) + return asarray(Cpao) def get_pao_native_k(Ciao, S, mol, valence_basis, ortho=True): """ - Args: - Ciao: output of :func:`get_iao_native` - S: ao ovlp matrix - mol: mol object - valence basis: basis used for valence orbitals - Return: - Cpao (symmetrically orthogonalized) + + Parameters + ---------- + Ciao : + output of :code:`get_iao_native` + S : + ao ovlp matrix + mol : + mol object + valence_basis: + basis used for valence orbitals + + Returns + -------- + Cpao : numpy.ndarray + (symmetrically orthogonalized) """ nk, nao, niao = Ciao.shape @@ -188,10 +228,10 @@ def get_pao_native_k(Ciao, S, mol, valence_basis, ortho=True): ] niao = len(vir_idx) - Cpao = numpy.zeros((nk, nao, niao), dtype=numpy.complex128) + Cpao = zeros((nk, nao, niao), dtype=complex128) for k in range(nk): Piao = multi_dot((Ciao[k], Ciao[k].conj().T, S[k])) - cpao_ = (numpy.eye(nao) - Piao)[:, vir_idx] + cpao_ = (eye(nao) - Piao)[:, vir_idx] if ortho: try: Cpao[k] = symm_orth_k(cpao_, ovlp=S[k]) diff --git a/src/quemb/kbe/misc.py b/src/quemb/kbe/misc.py index 457b1137..f78f1f20 100644 --- a/src/quemb/kbe/misc.py +++ b/src/quemb/kbe/misc.py @@ -1,9 +1,12 @@ # Author(s): Oinam Romesh Meitei -from numpy import arange, exp, sqrt +from attrs import define +from numpy import arange, exp, floating, sqrt from pyscf.lib import cartesian_prod from pyscf.pbc import tools +from quemb.shared.typing import Matrix + def sgeom(cell, kmesh=None): """ @@ -31,40 +34,23 @@ def get_phase1(cell, kpts, kmesh): return exp(-1.0j * (Ts @ a_vec @ kpts.T)) +@define class storePBE: - def __init__( - self, - Nocc, - hf_veff, - hcore, - S, - C, - hf_dm, - hf_etot, - W, - lmo_coeff, - enuc, - ek, - E_core, - C_core, - P_core, - core_veff, - ): - self.Nocc = Nocc - self.hf_veff = hf_veff - self.hcore = hcore - self.S = S - self.C = C - self.hf_dm = hf_dm - self.hf_etot = hf_etot - self.W = W - self.lmo_coeff = lmo_coeff - self.enuc = enuc - self.ek = ek - self.E_core = E_core - self.C_core = C_core - self.P_core = P_core - self.core_veff = core_veff + Nocc: int + hf_veff: Matrix[floating] + hcore: Matrix[floating] + S: Matrix[floating] + C: Matrix[floating] + hf_dm: Matrix[floating] + hf_etot: float + W: Matrix[floating] + lmo_coeff: Matrix[floating] + enuc: float + ek: float + E_core: float + C_core: Matrix[floating] + P_core: Matrix[floating] + core_veff: Matrix[floating] def print_energy(ecorr, e_V_Kapprox, e_F_dg, e_hf, unitcell_nkpt): diff --git a/src/quemb/kbe/pbe.py b/src/quemb/kbe/pbe.py index d35736bf..583cbc64 100644 --- a/src/quemb/kbe/pbe.py +++ b/src/quemb/kbe/pbe.py @@ -5,24 +5,27 @@ from multiprocessing import Pool import h5py -import numpy +import numpy as np from libdmet.basis_transform.eri_transform import get_emb_eri_fast_gdf -from pyscf import ao2mo +from numpy import array, einsum, floating, result_type, zeros, zeros_like +from pyscf import ao2mo, pbc from pyscf.pbc import df, gto from pyscf.pbc.df.df_jk import _ewald_exxdiv_for_G0 +from quemb.kbe.fragment import fragpart from quemb.kbe.lo import Mixin_k_Localize from quemb.kbe.misc import print_energy, storePBE from quemb.kbe.pfrag import Frags -from quemb.molbe._opt import BEOPT from quemb.molbe.be_parallel import be_func_parallel from quemb.molbe.helper import get_eri, get_scfObj, get_veff -from quemb.molbe.solver import be_func -from quemb.shared.config import settings +from quemb.molbe.opt import BEOPT +from quemb.molbe.solver import UserSolverArgs, be_func from quemb.shared.external.optqn import ( get_be_error_jacobian as _ext_get_be_error_jacobian, ) from quemb.shared.helper import copy_docstring +from quemb.shared.manage_scratch import WorkDir +from quemb.shared.typing import Matrix, PathLike class BE(Mixin_k_Localize): @@ -47,65 +50,57 @@ class BE(Mixin_k_Localize): def __init__( self, - mf, - fobj, - eri_file="eri_file.h5", - lo_method="lowdin", - compute_hf=True, - restart=False, - save=False, - restart_file="storebe.pk", - save_file="storebe.pk", - hci_pt=False, - nproc=1, - ompnum=4, - hci_cutoff=0.001, - ci_coeff_cutoff=None, - select_cutoff=None, - iao_val_core=True, - exxdiv="ewald", - kpts=None, - cderi=None, - iao_wannier=False, - ): + mf: pbc.scf.hf.SCF, + fobj: fragpart, + eri_file: PathLike = "eri_file.h5", + lo_method: str = "lowdin", + compute_hf: bool = True, + restart: bool = False, + restart_file: PathLike = "storebe.pk", + nproc: int = 1, + ompnum: int = 4, + iao_val_core: bool = True, + exxdiv: str = "ewald", + kpts: list[list[float]] | None = None, + cderi: PathLike | None = None, + iao_wannier: bool = False, + scratch_dir: WorkDir | None = None, + ) -> None: """ Constructor for BE object. Parameters ---------- - mf : pyscf.pbc.scf.hf.SCF + mf : PySCF periodic mean-field object. - fobj : quemb.kbe.fragment.fragpart + fobj : Fragment object containing sites, centers, edges, and indices. - kpts : list of list of float + kpts : k-points in the reciprocal space for periodic computation - eri_file : str, optional + eri_file : Path to the file storing two-electron integrals, by default 'eri_file.h5'. - lo_method : str, optional + lo_method : Method for orbital localization, by default 'lowdin'. - iao_wannier : bool, optional + iao_wannier : Whether to perform Wannier localization on the IAO space, by default False. - compute_hf : bool, optional + compute_hf : Whether to compute Hartree-Fock energy, by default True. - restart : bool, optional + restart : Whether to restart from a previous calculation, by default False. - save : bool, optional - Whether to save intermediate objects for restart, by default False. - restart_file : str, optional + restart_file : Path to the file storing restart information, by default 'storebe.pk'. - save_file : str, optional - Path to the file storing save information, by default 'storebe.pk'. - nproc : int, optional + nproc : Number of processors for parallel calculations, by default 1. If set to >1, multi-threaded parallel computation is invoked. - ompnum : int, optional + ompnum : Number of OpenMP threads, by default 4. + scratch_dir : + Scratch directory. """ if restart: # Load previous calculation data from restart file with open(restart_file, "rb") as rfile: store_ = pickle.load(rfile) - rfile.close() self.Nocc = store_.Nocc self.hf_veff = store_.hf_veff self.hcore = store_.hcore @@ -126,41 +121,22 @@ def __init__( self.ompnum = ompnum # Fragment information from fobj - self.frag_type = fobj.frag_type - self.Nfrag = fobj.Nfrag - self.fsites = fobj.fsites - self.edge = fobj.edge - self.center = fobj.center - self.edge_idx = fobj.edge_idx - self.center_idx = fobj.center_idx - self.centerf_idx = fobj.centerf_idx - self.ebe_weight = fobj.ebe_weight - self.be_type = fobj.be_type - self.unitcell = fobj.unitcell - self.mol = fobj.mol - self.cell = fobj.mol - self.kmesh = fobj.kpt + self.fobj = fobj unitcell_nkpt = 1 - for i in self.kmesh: + for i in self.fobj.kpt: if i > 1: - unitcell_nkpt *= self.unitcell + unitcell_nkpt *= self.fobj.unitcell self.unitcell_nkpt = unitcell_nkpt self.ebe_hf = 0.0 nkpts_ = 1 - for i in self.kmesh: + for i in self.fobj.kpt: if i > 1: nkpts_ *= i self.nkpt = nkpts_ self.kpts = kpts - # HCI parameters - self.hci_cutoff = hci_cutoff - self.ci_coeff_cutoff = ci_coeff_cutoff - self.select_cutoff = select_cutoff - self.hci_pt = hci_pt - if not restart: self.mo_energy = mf.mo_energy mf.exxdiv = None @@ -169,35 +145,31 @@ def __init__( self.enuc = mf.energy_nuc() self.hcore = mf.get_hcore() self.S = mf.get_ovlp() - self.C = numpy.array(mf.mo_coeff) + self.C = array(mf.mo_coeff) self.hf_dm = mf.make_rdm1() self.hf_veff = mf.get_veff( - self.cell, dm_kpts=self.hf_dm, hermi=1, kpts=self.kpts, kpts_band=None + self.fobj.mol, + dm_kpts=self.hf_dm, + hermi=1, + kpts=self.kpts, + kpts_band=None, ) self.hf_etot = mf.e_tot self.W = None self.lmo_coeff = None self.print_ini() - self.Fobjs = [] - self.pot = initialize_pot(self.Nfrag, self.edge_idx) + self.Fobjs: list[Frags] = [] + self.pot = initialize_pot(self.fobj.Nfrag, self.fobj.edge_idx) self.eri_file = eri_file self.cderi = cderi - # Set scratch directory - jobid = "" - if settings.CREATE_SCRATCH_DIR: - jobid = os.environ.get("SLURM_JOB_ID", "") - if settings.SCRATCH: - os.system("mkdir " + settings.SCRATCH + str(jobid)) - if not jobid: - self.eri_file = settings.SCRATCH + eri_file - if cderi: - self.cderi = settings.SCRATCH + cderi + if scratch_dir is None: + self.scratch_dir = WorkDir.from_environment() else: - self.eri_file = settings.SCRATCH + str(jobid) + "/" + eri_file - if cderi: - self.cderi = settings.SCRATCH + str(jobid) + "/" + cderi + self.scratch_dir = scratch_dir + self.eri_file = self.scratch_dir / eri_file + self.cderi = self.scratch_dir / cderi if cderi else None if exxdiv == "ewald": if not restart: @@ -218,7 +190,7 @@ def __init__( print("Energy may diverse.", flush=True) print(flush=True) - self.frozen_core = False if not fobj.frozen_core else True + self.frozen_core = fobj.frozen_core self.ncore = 0 if not restart: self.E_core = 0 @@ -237,27 +209,23 @@ def __init__( nk, nao = self.hf_dm.shape[:2] - dm_nocore = numpy.zeros( - (nk, nao, nao), dtype=numpy.result_type(self.C, self.C) - ) - C_core = numpy.zeros((nk, nao, self.ncore), dtype=self.C.dtype) - P_core = numpy.zeros( - (nk, nao, nao), dtype=numpy.result_type(self.C, self.C) - ) + dm_nocore = zeros((nk, nao, nao), dtype=result_type(self.C, self.C)) + C_core = zeros((nk, nao, self.ncore), dtype=self.C.dtype) + P_core = zeros((nk, nao, nao), dtype=result_type(self.C, self.C)) for k in range(nk): - dm_nocore[k] += 2.0 * numpy.dot( - self.C[k][:, self.ncore : self.ncore + self.Nocc], - self.C[k][:, self.ncore : self.ncore + self.Nocc].conj().T, + dm_nocore[k] += 2.0 * ( + self.C[k][:, self.ncore : self.ncore + self.Nocc] + @ self.C[k][:, self.ncore : self.ncore + self.Nocc].conj().T ) C_core[k] += self.C[k][:, : self.ncore] - P_core[k] += numpy.dot(C_core[k], C_core[k].conj().T) + P_core[k] += C_core[k] @ C_core[k].conj().T self.C_core = C_core self.P_core = P_core self.hf_dm = dm_nocore self.core_veff = mf.get_veff( - self.cell, + self.fobj.mol, dm_kpts=self.P_core * 2.0, hermi=1, kpts=self.kpts, @@ -267,23 +235,20 @@ def __init__( ecore_h1 = 0.0 ecore_veff = 0.0 for k in range(nk): - ecore_h1 += numpy.einsum( - "ij,ji", self.hcore[k], 2.0 * self.P_core[k] - ) + ecore_h1 += einsum("ij,ji", self.hcore[k], 2.0 * self.P_core[k]) ecore_veff += ( - numpy.einsum("ij,ji", 2.0 * self.P_core[k], self.core_veff[k]) - * 0.5 + einsum("ij,ji", 2.0 * self.P_core[k], self.core_veff[k]) * 0.5 ) ecore_h1 /= float(nk) ecore_veff /= float(nk) E_core = ecore_h1 + ecore_veff - if numpy.abs(E_core.imag).max() < 1.0e-10: + if np.abs(E_core.imag).max() < 1.0e-10: self.E_core = E_core.real else: raise ValueError( - f"Imaginary density in E_core {numpy.abs(E_core.imag).max()}" + f"Imaginary density in E_core {np.abs(E_core.imag).max()}" ) for k in range(nk): @@ -302,44 +267,23 @@ def __init__( iao_wannier=iao_wannier, iao_val_core=iao_val_core, ) - if save: - # Save intermediate results for restart - store_ = storePBE( - self.Nocc, - self.hf_veff, - self.hcore, - self.S, - self.C, - self.hf_dm, - self.hf_etot, - self.W, - self.lmo_coeff, - self.enuc, - self.ek, - self.E_core, - self.C_core, - self.P_core, - self.core_veff, - ) - with open(save_file, "wb") as rfile: - pickle.dump(store_, rfile, pickle.HIGHEST_PROTOCOL) - rfile.close() if not restart: self.initialize(compute_hf) def optimize( self, - solver="MP2", - method="QN", - only_chem=False, - conv_tol=1.0e-6, - relax_density=False, - J0=None, - nproc=1, - ompnum=4, - max_iter=500, - ): + solver: str = "MP2", + method: str = "QN", + only_chem: bool = False, + use_cumulant: bool = True, + conv_tol: float = 1.0e-6, + relax_density: bool = False, + J0: Matrix[floating] | None = None, + nproc: int = 1, + ompnum: int = 4, + max_iter: int = 500, + ) -> None: """BE optimization function Interfaces BEOPT to perform bootstrap embedding optimization. @@ -353,6 +297,8 @@ def optimize( only_chem : bool, optional If true, density matching is not performed -- only global chemical potential is optimized, by default False + use_cumulant : + Whether to use the cumulant energy expression, by default True. conv_tol : float, optional Convergence tolerance, by default 1.e-6 relax_density : bool, optional @@ -375,7 +321,7 @@ def optimize( # Check if only chemical potential optimization is required if not only_chem: pot = self.pot - if self.be_type == "be1": + if self.fobj.be_type == "be1": raise ValueError( "BE1 only works with chemical potential optimization. " "Set only_chem=True" @@ -383,22 +329,19 @@ def optimize( else: pot = [0.0] - # Initialize the BEOPT object be_ = BEOPT( pot, self.Fobjs, self.Nocc, self.enuc, - hf_veff=self.hf_veff, nproc=nproc, ompnum=ompnum, + scratch_dir=self.scratch_dir, max_space=max_iter, conv_tol=conv_tol, only_chem=only_chem, - hci_cutoff=self.hci_cutoff, - ci_coeff_cutoff=self.ci_coeff_cutoff, + use_cumulant=use_cumulant, relax_density=relax_density, - select_cutoff=self.select_cutoff, solver=solver, ebe_hf=self.ebe_hf, ) @@ -406,9 +349,9 @@ def optimize( if method == "QN": # Prepare the initial Jacobian matrix if only_chem: - J0 = [[0.0]] + J0 = array([[0.0]]) J0 = self.get_be_error_jacobian(jac_solver="HF") - J0 = [[J0[-1, -1]]] + J0 = J0[-1:, -1:] else: J0 = self.get_be_error_jacobian(jac_solver="HF") @@ -416,21 +359,54 @@ def optimize( be_.optimize(method, J0=J0) self.ebe_tot = self.ebe_hf + be_.Ebe[0] # Print the energy components - print_energy( - be_.Ebe[0], - be_.Ebe[1][1], - be_.Ebe[1][0] + be_.Ebe[1][2], - self.ebe_hf, - self.unitcell_nkpt, - ) + if use_cumulant: + print_energy( + be_.Ebe[0], + be_.Ebe[1][1], + be_.Ebe[1][0] + be_.Ebe[1][2], + self.ebe_hf, + self.unitcell_nkpt, + ) + else: + raise NotImplementedError("""Non-cumulant energy not yet supported + for periodic code""") else: raise ValueError("This optimization method for BE is not supported") + def save(self, restart_file: PathLike = "storebe.pk") -> None: + """ + Save the current state of the BE calculation to a file. + + Parameters + ---------- + restart_file : str, optional + Path to the file storing restart information, by default 'storebe.pk'. + """ + store_ = storePBE( + self.Nocc, + self.hf_veff, + self.hcore, + self.S, + self.C, + self.hf_dm, + self.hf_etot, + self.W, + self.lmo_coeff, + self.enuc, + self.ek, + self.E_core, + self.C_core, + self.P_core, + self.core_veff, + ) + with open(restart_file, "wb") as rfile: + pickle.dump(store_, rfile, pickle.HIGHEST_PROTOCOL) + @copy_docstring(_ext_get_be_error_jacobian) - def get_be_error_jacobian(self, jac_solver="HF"): - return _ext_get_be_error_jacobian(self.Nfrag, self.Fobjs, jac_solver) + def get_be_error_jacobian(self, jac_solver: str = "HF") -> Matrix[floating]: + return _ext_get_be_error_jacobian(self.fobj.Nfrag, self.Fobjs, jac_solver) - def print_ini(self): + def print_ini(self) -> None: """ Print initialization banner for the kBE calculation. """ @@ -449,7 +425,7 @@ def print_ini(self): print(flush=True) print(" PERIODIC BOOTSTRAP EMBEDDING", flush=True) - print(" BEn = ", self.be_type, flush=True) + print(" BEn = ", self.fobj.be_type, flush=True) print( "-----------------------------------------------------------", flush=True, @@ -460,7 +436,7 @@ def ewald_sum(self): dm_ = self.mf.make_rdm1() nk, nao = dm_.shape[:2] - vk_kpts = numpy.zeros(dm_.shape) * 1j + vk_kpts = zeros(dm_.shape) * 1j _ewald_exxdiv_for_G0( self.mf.cell, self.kpts, @@ -468,12 +444,12 @@ def ewald_sum(self): vk_kpts.reshape(-1, nk, nao, nao), kpts_band=self.kpts, ) - e_ = numpy.einsum("kij,kji->", vk_kpts, dm_) * 0.25 + e_ = einsum("kij,kji->", vk_kpts, dm_) * 0.25 e_ /= float(nk) return e_.real - def initialize(self, compute_hf, restart=False): + def initialize(self, compute_hf: bool, restart: bool = False) -> None: """ Initialize the Bootstrap Embedding calculation. @@ -490,26 +466,26 @@ def initialize(self, compute_hf, restart=False): # Create a file to store ERIs if not restart: file_eri = h5py.File(self.eri_file, "w") - lentmp = len(self.edge_idx) + lentmp = len(self.fobj.edge_idx) transform_parallel = False # hard set for now - for fidx in range(self.Nfrag): + for fidx in range(self.fobj.Nfrag): if lentmp: fobjs_ = Frags( - self.fsites[fidx], + self.fobj.fsites[fidx], fidx, - edge=self.edge[fidx], + edge=self.fobj.edge[fidx], eri_file=self.eri_file, - center=self.center[fidx], - edge_idx=self.edge_idx[fidx], - center_idx=self.center_idx[fidx], - efac=self.ebe_weight[fidx], - centerf_idx=self.centerf_idx[fidx], - unitcell=self.unitcell, + center=self.fobj.center[fidx], + edge_idx=self.fobj.edge_idx[fidx], + center_idx=self.fobj.center_idx[fidx], + efac=self.fobj.ebe_weight[fidx], + centerf_idx=self.fobj.centerf_idx[fidx], + unitcell=self.fobj.unitcell, unitcell_nkpt=self.unitcell_nkpt, ) else: fobjs_ = Frags( - self.fsites[fidx], + self.fobj.fsites[fidx], fidx, edge=[], center=[], @@ -517,8 +493,8 @@ def initialize(self, compute_hf, restart=False): edge_idx=[], center_idx=[], centerf_idx=[], - efac=self.ebe_weight[fidx], - unitcell=self.unitcell, + efac=self.fobj.ebe_weight[fidx], + unitcell=self.fobj.unitcell, unitcell_nkpt=self.unitcell_nkpt, ) @@ -526,15 +502,15 @@ def initialize(self, compute_hf, restart=False): self.W, self.lmo_coeff, self.Nocc, - kmesh=self.kmesh, - cell=self.cell, - frag_type=self.frag_type, + kmesh=self.fobj.kpt, + cell=self.fobj.mol, + frag_type=self.fobj.frag_type, kpts=self.kpts, h1=self.hcore, ) fobjs_.cons_h1(self.hcore) - fobjs_.heff = numpy.zeros_like(fobjs_.h1) + fobjs_.heff = zeros_like(fobjs_.h1) fobjs_.dm_init = fobjs_.get_nsocc( self.S, self.C, self.Nocc, ncore=self.ncore ) @@ -561,97 +537,89 @@ def initialize(self, compute_hf, restart=False): if self.nproc == 1: raise ValueError("If cderi is set, try again with nproc > 1") - nprocs = int(self.nproc / self.ompnum) - pool_ = Pool(nprocs) + nprocs = self.nproc // self.ompnum os.system("export OMP_NUM_THREADS=" + str(self.ompnum)) - results = [] - eris = [] - for frg in range(self.Nfrag): - result = pool_.apply_async( - eritransform_parallel, - [ - self.mf.cell.a, - self.mf.cell.atom, - self.mf.cell.basis, - self.kpts, - self.Fobjs[frg].TA, - self.cderi, - ], - ) - results.append(result) - [eris.append(result.get()) for result in results] - pool_.close() + with Pool(nprocs) as pool_: + results = [] + for frg in range(self.fobj.Nfrag): + result = pool_.apply_async( + eritransform_parallel, + [ + self.mf.cell.a, + self.mf.cell.atom, + self.mf.cell.basis, + self.kpts, + self.Fobjs[frg].TA, + self.cderi, + ], + ) + results.append(result) + eris = [result.get() for result in results] - for frg in range(self.Nfrag): + for frg in range(self.fobj.Nfrag): file_eri.create_dataset(self.Fobjs[frg].dname, data=eris[frg]) - eris = None + del eris file_eri.close() - nprocs = int(self.nproc / self.ompnum) - pool_ = Pool(nprocs) - results = [] - veffs = [] - for frg in range(self.Nfrag): - result = pool_.apply_async( - parallel_fock_wrapper, - [ - self.Fobjs[frg].dname, - self.Fobjs[frg].nao, - self.hf_dm, - self.S, - self.Fobjs[frg].TA, - self.hf_veff, - self.eri_file, - ], - ) - results.append(result) - [veffs.append(result.get()) for result in results] - pool_.close() + nprocs = self.nproc // self.ompnum + with Pool(nprocs) as pool_: + results = [] + for frg in range(self.fobj.Nfrag): + result = pool_.apply_async( + parallel_fock_wrapper, + [ + self.Fobjs[frg].dname, + self.Fobjs[frg].nao, + self.hf_dm, + self.S, + self.Fobjs[frg].TA, + self.hf_veff, + self.eri_file, + ], + ) + results.append(result) + veffs = [result.get() for result in results] - for frg in range(self.Nfrag): + for frg in range(self.fobj.Nfrag): veff0, veff_ = veffs[frg] - if numpy.abs(veff_.imag).max() < 1.0e-6: + if np.abs(veff_.imag).max() < 1.0e-6: self.Fobjs[frg].veff = veff_.real self.Fobjs[frg].veff0 = veff0.real else: - raise ValueError(f"Imaginary Veff {numpy.abs(veff_.imag).max()}") + raise ValueError(f"Imaginary Veff {np.abs(veff_.imag).max()}") self.Fobjs[frg].fock = self.Fobjs[frg].h1 + veff_.real - veffs = None + del veffs # SCF parallelized if self.nproc == 1 and not transform_parallel: - for frg in range(self.Nfrag): + for frg in range(self.fobj.Nfrag): # SCF self.Fobjs[frg].scf(fs=True, dm0=self.Fobjs[frg].dm_init) else: nprocs = int(self.nproc / self.ompnum) - pool_ = Pool(nprocs) - os.system("export OMP_NUM_THREADS=" + str(self.ompnum)) - results = [] - mo_coeffs = [] - for frg in range(self.Nfrag): - nao = self.Fobjs[frg].nao - nocc = self.Fobjs[frg].nsocc - dname = self.Fobjs[frg].dname - h1 = self.Fobjs[frg].fock + self.Fobjs[frg].heff - result = pool_.apply_async( - parallel_scf_wrapper, - [dname, nao, nocc, h1, self.Fobjs[frg].dm_init, self.eri_file], - ) - results.append(result) - [mo_coeffs.append(result.get()) for result in results] - pool_.close() - for frg in range(self.Nfrag): + with Pool(nprocs) as pool_: + os.system("export OMP_NUM_THREADS=" + str(self.ompnum)) + results = [] + for frg in range(self.fobj.Nfrag): + nao = self.Fobjs[frg].nao + nocc = self.Fobjs[frg].nsocc + dname = self.Fobjs[frg].dname + h1 = self.Fobjs[frg].fock + self.Fobjs[frg].heff + result = pool_.apply_async( + parallel_scf_wrapper, + [dname, nao, nocc, h1, self.Fobjs[frg].dm_init, self.eri_file], + ) + results.append(result) + mo_coeffs = [result.get() for result in results] + + for frg in range(self.fobj.Nfrag): self.Fobjs[frg]._mo_coeffs = mo_coeffs[frg] - for frg in range(self.Nfrag): - self.Fobjs[frg].dm0 = ( - numpy.dot( - self.Fobjs[frg]._mo_coeffs[:, : self.Fobjs[frg].nsocc], - self.Fobjs[frg]._mo_coeffs[:, : self.Fobjs[frg].nsocc].conj().T, - ) - * 2.0 + for frg in range(self.fobj.Nfrag): + self.Fobjs[frg].dm0 = 2.0 * ( + self.Fobjs[frg]._mo_coeffs[:, : self.Fobjs[frg].nsocc] + @ self.Fobjs[frg]._mo_coeffs[:, : self.Fobjs[frg].nsocc].conj().T ) if compute_hf: @@ -681,27 +649,31 @@ def initialize(self, compute_hf, restart=False): couti = fobj.set_udim(couti) def oneshot( - self, solver="MP2", nproc=1, ompnum=4, calc_frag_energy=False, clean_eri=False - ): + self, + solver: str = "MP2", + use_cumulant: bool = True, + nproc: int = 1, + ompnum: int = 4, + solver_args: UserSolverArgs | None = None, + ) -> None: """ Perform a one-shot bootstrap embedding calculation. Parameters ---------- - solver : str, optional + solver : High-level quantum chemistry method, by default 'MP2'. 'CCSD', 'FCI', and variants of selected CI are supported. - nproc : int, optional + use_cumulant : + Whether to use the cumulant energy expression, by default True. + nproc : Number of processors for parallel calculations, by default 1. If set to >1, threaded parallel computation is invoked. - ompnum : int, optional + ompnum : Number of OpenMP threads, by default 4. - calc_frag_energy : bool, optional - Whether to calculate fragment energies, by default False. - clean_eri : bool, optional + clean_eri : Whether to clean up ERI files after calculation, by default False. """ - print("Calculating Energy by Fragment? ", calc_frag_energy) if nproc == 1: rets = be_func( None, @@ -709,14 +681,12 @@ def oneshot( self.Nocc, solver, self.enuc, - hf_veff=self.hf_veff, - hci_cutoff=self.hci_cutoff, - ci_coeff_cutoff=self.ci_coeff_cutoff, - select_cutoff=self.select_cutoff, nproc=ompnum, - frag_energy=calc_frag_energy, - ereturn=True, eeval=True, + scratch_dir=self.scratch_dir, + solver_args=solver_args, + use_cumulant=use_cumulant, + return_vec=False, ) else: rets = be_func_parallel( @@ -725,15 +695,13 @@ def oneshot( self.Nocc, solver, self.enuc, - hf_veff=self.hf_veff, - hci_cutoff=self.hci_cutoff, - ci_coeff_cutoff=self.ci_coeff_cutoff, - select_cutoff=self.select_cutoff, - ereturn=True, eeval=True, - frag_energy=calc_frag_energy, nproc=nproc, ompnum=ompnum, + scratch_dir=self.scratch_dir, + solver_args=solver_args, + use_cumulant=use_cumulant, + return_vec=False, ) print("-----------------------------------------------------", flush=True) @@ -741,33 +709,21 @@ def oneshot( print(" Solver : ", solver, flush=True) print("-----------------------------------------------------", flush=True) print(flush=True) - if calc_frag_energy: - print( - "Final Tr(F del g) is : {:>12.8f} Ha".format( - rets[1][0] + rets[1][2] - ), - flush=True, - ) - print( - "Final Tr(V K_approx) is : {:>12.8f} Ha".format(rets[1][1]), - flush=True, - ) - print( - "Final e_corr is : {:>12.8f} Ha".format(rets[0]), - flush=True, - ) - - self.ebe_tot = rets[0] - if not calc_frag_energy: - self.compute_energy_full(approx_cumulant=True, return_rdm=False) - - if clean_eri: - try: - os.remove(self.eri_file) - os.rmdir(self.scratch_dir) - except (FileNotFoundError, TypeError): - print("Scratch directory not removed") + print( + "Final Tr(F del g) is : {:>12.8f} Ha".format( + rets[1][0] + rets[1][2] + ), + flush=True, + ) + print( + "Final Tr(V K_approx) is : {:>12.8f} Ha".format(rets[1][1]), + flush=True, + ) + print( + "Final e_corr is : {:>12.8f} Ha".format(rets[0]), + flush=True, + ) def update_fock(self, heff=None): """ @@ -794,11 +750,10 @@ def write_heff(self, heff_file="bepotfile.h5"): heff_file : str, optional Path to the file to store effective Hamiltonian, by default 'bepotfile.h5'. """ - filepot = h5py.File(heff_file, "w") - for fobj in self.Fobjs: - print(fobj.heff.shape, fobj.dname, flush=True) - filepot.create_dataset(fobj.dname, data=fobj.heff) - filepot.close() + with h5py.File(heff_file, "w") as filepot: + for fobj in self.Fobjs: + print(fobj.heff.shape, fobj.dname, flush=True) + filepot.create_dataset(fobj.dname, data=fobj.heff) def read_heff(self, heff_file="bepotfile.h5"): """ @@ -809,10 +764,9 @@ def read_heff(self, heff_file="bepotfile.h5"): heff_file : str, optional Path to the file storing effective Hamiltonian, by default 'bepotfile.h5'. """ - filepot = h5py.File(heff_file, "r") - for fobj in self.Fobjs: - fobj.heff = filepot.get(fobj.dname) - filepot.close() + with h5py.File(heff_file, "r") as filepot: + for fobj in self.Fobjs: + fobj.heff = filepot.get(fobj.dname) def initialize_pot(Nfrag, edge_idx): @@ -820,7 +774,8 @@ def initialize_pot(Nfrag, edge_idx): Initialize the potential array for bootstrap embedding. This function initializes a potential array for a given number of - fragments (`Nfrag`) and their corresponding edge indices (`edge_idx`). + fragments (:python:`Nfrag`) and their corresponding edge indices + (:python:`edge_idx`). The potential array is initialized with zeros for each pair of edge site indices within each fragment, followed by an additional zero for the global chemical potential. diff --git a/src/quemb/kbe/pfrag.py b/src/quemb/kbe/pfrag.py index ca5f9d90..0b8fc387 100644 --- a/src/quemb/kbe/pfrag.py +++ b/src/quemb/kbe/pfrag.py @@ -2,7 +2,19 @@ import h5py -import numpy +import numpy as np +from numpy import ( + abs, + complex128, + diag_indices, + einsum, + outer, + result_type, + trace, + tril_indices, + zeros, + zeros_like, +) from numpy.linalg import multi_dot from quemb.kbe.helper import get_veff @@ -35,7 +47,7 @@ def __init__( centerf_idx=None, unitcell=1, ): - """Constructor function for `Frags` class. + """Constructor function for :python:`Frags` class. Parameters ---------- @@ -53,8 +65,9 @@ def __init__( list of lists of indices for edge site AOs within the fragment, by default None center_idx : list, optional - list of lists of indices within the fragment specified in `center` that - points to the edge site AOs , by default None + list of lists of indices within the fragment specified + in :python:`center` that points to the edge site AOs, + by default :python:`None` efac : list, optional weight used for energy contributions, by default None eri_file : str, optional @@ -92,8 +105,8 @@ def __init__( self.udim = None self._rdm1 = None - self.__rdm1 = None - self.__rdm2 = None + self.rdm1__ = None + self.rdm2__ = None self._del_rdm1 = None self.rdm1 = None self.genvs = None @@ -141,20 +154,18 @@ def sd( Number of k-points in each lattice vector direction """ nk, nao, nlo = lao.shape - rdm1_lo_k = numpy.zeros((nk, nlo, nlo), dtype=numpy.result_type(lmo, lmo)) + rdm1_lo_k = zeros((nk, nlo, nlo), dtype=result_type(lmo, lmo)) for k in range(nk): - rdm1_lo_k[k] += numpy.dot(lmo[k][:, :nocc], lmo[k][:, :nocc].conj().T) + rdm1_lo_k[k] += lmo[k][:, :nocc] @ lmo[k][:, :nocc].conj().T self.rdm1_lo_k = rdm1_lo_k phase = get_phase(cell, kpts, kmesh) - supcell_rdm = numpy.einsum("Rk,kuv,Sk->RuSv", phase, rdm1_lo_k, phase.conj()) + supcell_rdm = einsum("Rk,kuv,Sk->RuSv", phase, rdm1_lo_k, phase.conj()) supcell_rdm = supcell_rdm.reshape(nk * nlo, nk * nlo) - if numpy.abs(supcell_rdm.imag).max() < 1.0e-6: + if (max_val := np.abs(supcell_rdm.imag).max()) < 1.0e-6: supcell_rdm = supcell_rdm.real else: - raise ValueError( - f"Imaginary density in Full SD {numpy.abs(supcell_rdm.imag).max()}" - ) + raise ValueError(f"Imaginary density in Full SD {max_val}") Sites = [i + (nlo * 0) for i in self.fsites] if not frag_type == "autogen": @@ -165,31 +176,27 @@ def sd( TA_R = TA_R.reshape(nk, nlo, teo) phase1 = get_phase1(cell, kpts, kmesh) - TA_k = numpy.einsum("Rim, Rk -> kim", TA_R, phase1) + TA_k = einsum("Rim, Rk -> kim", TA_R, phase1) self.TA_lo_eo = TA_k - TA_ao_eo_k = numpy.zeros( - (nk, nao, teo), dtype=numpy.result_type(lao.dtype, TA_k.dtype) - ) + TA_ao_eo_k = zeros((nk, nao, teo), dtype=result_type(lao.dtype, TA_k.dtype)) for k in range(nk): - TA_ao_eo_k[k] = numpy.dot(lao[k], TA_k[k]) + TA_ao_eo_k[k] = lao[k] @ TA_k[k] self.TA = TA_ao_eo_k self.nao = TA_ao_eo_k.shape[-1] # useful for debugging -- - rdm1_eo = numpy.zeros((teo, teo), dtype=numpy.complex128) + rdm1_eo = zeros((teo, teo), dtype=complex128) for k in range(nk): rdm1_eo += multi_dot((TA_k[k].conj().T, rdm1_lo_k[k], TA_k[k])) rdm1_eo /= float(nk) - h1_eo = numpy.zeros((teo, teo), dtype=numpy.complex128) + h1_eo = zeros((teo, teo), dtype=complex128) for k in range(nk): h1_eo += multi_dot((self.TA[k].conj().T, h1[k], self.TA[k])) h1_eo /= float(nk) - e1 = 2.0 * numpy.einsum( - "ij,ij->i", h1_eo[: self.nfsites], rdm1_eo[: self.nfsites] - ) + e1 = 2.0 * einsum("ij,ij->i", h1_eo[: self.nfsites], rdm1_eo[: self.nfsites]) e_h1 = 0.0 for i in self.efac[1]: e_h1 += self.efac[0] * e1[i] @@ -206,15 +213,15 @@ def cons_h1(self, h1): nk, nao, teo = self.TA.shape unused(nao) - h1_eo = numpy.zeros((teo, teo), dtype=numpy.complex128) + h1_eo = zeros((teo, teo), dtype=complex128) for k in range(nk): h1_eo += multi_dot((self.TA[k].conj().T, h1[k], self.TA[k])) h1_eo /= float(nk) - if numpy.abs(h1_eo.imag).max() < 1.0e-7: + if np.abs(h1_eo.imag).max() < 1.0e-7: self.h1 = h1_eo.real else: - raise ValueError(f"Imaginary Hcore {numpy.abs(h1_eo.imag).max()}") + raise ValueError(f"Imaginary Hcore {np.abs(h1_eo.imag).max()}") def cons_fock(self, hf_veff, S, dm, eri_=None): """ @@ -238,11 +245,11 @@ def cons_fock(self, hf_veff, S, dm, eri_=None): ) veff0, veff_ = get_veff(eri_, dm, S, self.TA, hf_veff, return_veff0=True) - if numpy.abs(veff_.imag).max() < 1.0e-6: + if np.abs(veff_.imag).max() < 1.0e-6: self.veff = veff_.real self.veff0 = veff0.real else: - raise ValueError(f"Imaginary Veff {numpy.abs(veff_.imag).max()}") + raise ValueError(f"Imaginary Veff {abs(veff_.imag).max()}") self.fock = self.h1 + veff_.real @@ -268,26 +275,24 @@ def get_nsocc(self, S, C, nocc, ncore=0): """ nk, nao, neo = self.TA.shape - dm_ = numpy.zeros((nk, nao, nao), dtype=numpy.result_type(C, C)) + dm_ = zeros((nk, nao, nao), dtype=result_type(C, C)) for k in range(nk): - dm_[k] = 2.0 * numpy.dot( - C[k][:, ncore : ncore + nocc], C[k][:, ncore : ncore + nocc].conj().T + dm_[k] = 2.0 * ( + C[k][:, ncore : ncore + nocc] @ C[k][:, ncore : ncore + nocc].conj().T ) - P_ = numpy.zeros((neo, neo), dtype=numpy.complex128) + P_ = zeros((neo, neo), dtype=complex128) for k in range(nk): - Cinv = numpy.dot(self.TA[k].conj().T, S[k]) + Cinv = self.TA[k].conj().T @ S[k] P_ += multi_dot((Cinv, dm_[k], Cinv.conj().T)) P_ /= float(nk) - if numpy.abs(P_.imag).max() < 1.0e-6: + if np.abs(P_.imag).max() < 1.0e-6: P_ = P_.real else: - raise ValueError( - f"Imaginary density in get_nsocc {numpy.abs(P_.imag).max()}" - ) + raise ValueError(f"Imaginary density in get_nsocc {abs(P_.imag).max()}") - nsocc_ = numpy.trace(P_) - nsocc = int(numpy.round(nsocc_.real) / 2) + nsocc_ = trace(P_) + nsocc = int(round(nsocc_.real) / 2) self.nsocc = nsocc return P_ @@ -325,12 +330,9 @@ def scf( eri = get_eri(self.dname, self.nao, eri_file=self.eri_file) if dm0 is None: - dm0 = ( - numpy.dot( - self._mo_coeffs[:, : self.nsocc], - self._mo_coeffs[:, : self.nsocc].conj().T, - ) - * 2.0 + dm0 = 2.0 * ( + self._mo_coeffs[:, : self.nsocc] + @ self._mo_coeffs[:, : self.nsocc].conj().T ) mf_ = get_scfObj( @@ -357,7 +359,7 @@ def update_heff( only_chem=False, ): """Update the effective Hamiltonian for the fragment.""" - heff_ = numpy.zeros_like(self.h1) + heff_ = zeros_like(self.h1) if cout is None: cout = self.udim @@ -397,22 +399,18 @@ def update_ebe_hf( mo_coeffs = self._mo_coeffs if rdm_hf is None: - rdm_hf = numpy.dot( - mo_coeffs[:, : self.nsocc], mo_coeffs[:, : self.nsocc].conj().T - ) + rdm_hf = mo_coeffs[:, : self.nsocc] @ mo_coeffs[:, : self.nsocc].conj().T unrestricted = 1.0 if unrestricted else 2.0 - e1 = unrestricted * numpy.einsum( + e1 = unrestricted * einsum( "ij,ij->i", self.h1[: self.nfsites], rdm_hf[: self.nfsites] ) ec = ( 0.5 * unrestricted - * numpy.einsum( - "ij,ij->i", self.veff[: self.nfsites], rdm_hf[: self.nfsites] - ) + * einsum("ij,ij->i", self.veff[: self.nfsites], rdm_hf[: self.nfsites]) ) if self.TA.ndim == 3: @@ -420,21 +418,19 @@ def update_ebe_hf( else: jmax = self.TA.shape[1] if eri is None: - r = h5py.File(self.eri_file, "r") - eri = r[self.dname][()] - - r.close() + with h5py.File(self.eri_file, "r") as r: + eri = r[self.dname][()] - e2 = numpy.zeros_like(e1) + e2 = zeros_like(e1) for i in range(self.nfsites): for j in range(jmax): ij = i * (i + 1) // 2 + j if i > j else j * (j + 1) // 2 + i - Gij = (2.0 * rdm_hf[i, j] * rdm_hf - numpy.outer(rdm_hf[i], rdm_hf[j]))[ + Gij = (2.0 * rdm_hf[i, j] * rdm_hf - outer(rdm_hf[i], rdm_hf[j]))[ :jmax, :jmax ] - Gij[numpy.diag_indices(jmax)] *= 0.5 + Gij[diag_indices(jmax)] *= 0.5 Gij += Gij.T - e2[i] += 0.5 * unrestricted * Gij[numpy.tril_indices(jmax)] @ eri[ij] + e2[i] += 0.5 * unrestricted * Gij[tril_indices(jmax)] @ eri[ij] e_ = e1 + e2 + ec etmp = 0.0 diff --git a/src/quemb/kbe/solver.py b/src/quemb/kbe/solver.py index 26f9bd7e..4a384db1 100644 --- a/src/quemb/kbe/solver.py +++ b/src/quemb/kbe/solver.py @@ -1,7 +1,7 @@ # Author(s): Oinam Romesh Meitei -import numpy import scipy.linalg +from numpy import array, complex128, eye, zeros from quemb.shared.helper import unused @@ -31,15 +31,15 @@ def schmidt_decomp_svd(rdm, Frag_sites): Fragsites = [i if i >= 0 else Tot_sites + i for i in Frag_sites] - Env_sites1 = numpy.array([i for i in range(Tot_sites) if i not in Fragsites]) + Env_sites1 = array([i for i in range(Tot_sites) if i not in Fragsites]) nfs = len(Frag_sites) Denv = rdm[Env_sites1][:, Fragsites] U, sigma, V = scipy.linalg.svd(Denv, full_matrices=False, lapack_driver="gesvd") unused(V) nbath = (sigma >= thres).sum() - TA = numpy.zeros((Tot_sites, nfs + nbath), dtype=numpy.complex128) - TA[Fragsites, :nfs] = numpy.eye(nfs) + TA = zeros((Tot_sites, nfs + nbath), dtype=complex128) + TA[Fragsites, :nfs] = eye(nfs) TA[Env_sites1, nfs:] = U[:, :nbath] return TA diff --git a/src/quemb/molbe/be_parallel.py b/src/quemb/molbe/be_parallel.py index b7b935ab..7dcc9679 100644 --- a/src/quemb/molbe/be_parallel.py +++ b/src/quemb/molbe/be_parallel.py @@ -3,17 +3,22 @@ import os from multiprocessing import Pool -import numpy +from numpy import asarray, diag_indices, einsum, float64, zeros_like from numpy.linalg import multi_dot from pyscf import ao2mo, fci, mcscf +from quemb.kbe.pfrag import Frags as pFrags from quemb.molbe.helper import ( get_eri, get_frag_energy, get_frag_energy_u, get_scfObj, ) +from quemb.molbe.pfrag import Frags from quemb.molbe.solver import ( + SHCI_ArgsUser, + UserSolverArgs, + _SHCI_Args, make_rdm1_ccsd_t1, make_rdm2_urlx, solve_ccsd, @@ -24,77 +29,82 @@ from quemb.shared.external.ccsd_rdm import make_rdm1_uccsd, make_rdm2_uccsd from quemb.shared.external.unrestricted_utils import make_uhf_obj from quemb.shared.helper import unused +from quemb.shared.manage_scratch import WorkDir +from quemb.shared.typing import Matrix def run_solver( - h1, - dm0, - dname, - nao, - nocc, - nfsites, - efac, - TA, - hf_veff, - h1_e, - solver="MP2", - eri_file="eri_file.h5", - veff0=None, - hci_cutoff=0.001, - ci_coeff_cutoff=None, - select_cutoff=None, - ompnum=4, - writeh1=False, - eeval=True, - return_rdm_ao=True, - use_cumulant=True, - relax_density=False, - frag_energy=False, + h1: Matrix[float64], + dm0: Matrix[float64], + scratch_dir: WorkDir, + dname: str, + nao: int, + nocc: int, + nfsites: int, + efac: float, + TA: Matrix[float64], + h1_e: Matrix[float64], + solver: str = "MP2", + eri_file: str = "eri_file.h5", + veff: Matrix[float64] | None = None, + veff0: Matrix[float64] | None = None, + ompnum: int = 4, + writeh1: bool = False, + eeval: bool = True, + ret_vec: bool = False, + use_cumulant: bool = True, + relax_density: bool = False, + solver_args: UserSolverArgs | None = None, ): """ Run a quantum chemistry solver to compute the reduced density matrices. Parameters ---------- - h1 : numpy.ndarray + h1 : One-electron Hamiltonian matrix. - dm0 : numpy.ndarray + dm0 : Initial guess for the density matrix. - dname : str + scratch_dir : + The scratch dir root. + dname : Directory name for storing intermediate files. - nao : int + Fragment files will be stored in :code:`scratch_dir / dname`. + scratch_dir : + The scratch directory. + Fragment files will be stored in :code:`scratch_dir / dname`. + nao : Number of atomic orbitals. - nocc : int + nocc : Number of occupied orbitals. - nfsites : int + nfsites : Number of fragment sites. - efac : float + efac : Scaling factor for the electronic energy. - TA : numpy.ndarray + TA : Transformation matrix for embedding orbitals. - hf_veff : numpy.ndarray - Hartree-Fock effective potential matrix. - h1_e : numpy.ndarray + h1_e : One-electron integral matrix. - solver : str, optional + solver : Solver to use for the calculation ('MP2', 'CCSD', 'FCI', 'HCI', 'SHCI', 'SCI'). Default is 'MP2'. - eri_file : str, optional + eri_file : Filename for the electron repulsion integrals. Default is 'eri_file.h5'. - ompnum : int, optional + veff : + Veff matrix to be passed to energy, if non-cumulant energy. + veff0 : + Veff0 matrix, passed to energy, the hf_veff in the fragment Schmidt space + ompnum : Number of OpenMP threads. Default is 4. - writeh1 : bool, optional + writeh1 : If True, write the one-electron integrals to a file. Default is False. - eeval : bool, optional - If True, evaluate the electronic energy. Default is True. - return_rdm_ao : bool, optional - If True, return the reduced density matrices in the atomic orbital basis. - Default is True. - use_cumulant : bool, optional + use_cumulant : If True, use the cumulant approximation for RDM2. Default is True. - frag_energy : bool, optional - If True, compute the fragment energy. Default is False. - relax_density : bool, optional + eeval : + If True, evaluate the electronic energy. Default is True. + ret_vec : + If True, return vector with error and rdms. Default is True. + relax_density : If True, use CCSD relaxed density. Default is False Returns @@ -109,10 +119,6 @@ def run_solver( eri = get_eri(dname, nao, eri_file=eri_file) # Initialize SCF object mf_ = get_scfObj(h1, eri, nocc, dm0=dm0) - rdm_return = False - - if relax_density: - rdm_return = True # Select solver if solver == "MP2": @@ -120,7 +126,7 @@ def run_solver( rdm1_tmp = mc_.make_rdm1() elif solver == "CCSD": - if not rdm_return: + if not relax_density: t1, t2 = solve_ccsd(mf_, mo_energy=mf_.mo_energy, rdm_return=False) rdm1_tmp = make_rdm1_ccsd_t1(t1) else: @@ -141,25 +147,23 @@ def run_solver( # pylint: disable-next=E0611 from pyscf import hci # noqa: PLC0415 # hci is an optional module + assert isinstance(solver_args, SHCI_ArgsUser) + SHCI_args = _SHCI_Args.from_user_input(solver_args) + nao, nmo = mf_.mo_coeff.shape eri = ao2mo.kernel(mf_._eri, mf_.mo_coeff, aosym="s4", compact=False).reshape( 4 * ((nmo),) ) ci_ = hci.SCI(mf_.mol) - if select_cutoff is None and ci_coeff_cutoff is None: - select_cutoff = hci_cutoff - ci_coeff_cutoff = hci_cutoff - elif select_cutoff is None or ci_coeff_cutoff is None: - raise ValueError - ci_.select_cutoff = select_cutoff - ci_.ci_coeff_cutoff = ci_coeff_cutoff + ci_.select_cutoff = SHCI_args.select_cutoff + ci_.ci_coeff_cutoff = SHCI_args.ci_coeff_cutoff nelec = (nocc, nocc) h1_ = multi_dot((mf_.mo_coeff.T, h1, mf_.mo_coeff)) eci, civec = ci_.kernel(h1_, eri, nmo, nelec) unused(eci) - civec = numpy.asarray(civec) + civec = asarray(civec) (rdm1a_, rdm1b_), (rdm2aa, rdm2ab, rdm2bb) = ci_.make_rdm12s(civec, nmo, nelec) rdm1_tmp = rdm1a_ + rdm1b_ @@ -169,16 +173,21 @@ def run_solver( # pylint: disable-next=E0401,E0611 from pyscf.shciscf import shci # noqa: PLC0415 # shci is an optional module + frag_scratch = WorkDir(scratch_dir / dname) + + assert isinstance(solver_args, SHCI_ArgsUser) + SHCI_args = _SHCI_Args.from_user_input(solver_args) + nao, nmo = mf_.mo_coeff.shape nelec = (nocc, nocc) - mch = shci.SHCISCF(mf_, nmo, nelec, orbpath=dname) + mch = shci.SHCISCF(mf_, nmo, nelec, orbpath=frag_scratch) mch.fcisolver.mpiprefix = "mpirun -np " + str(ompnum) mch.fcisolver.stochastic = True # this is for PT and doesnt add PT to rdm mch.fcisolver.nPTiter = 0 mch.fcisolver.sweep_iter = [0] mch.fcisolver.DoRDM = True - mch.fcisolver.sweep_epsilon = [hci_cutoff] - mch.fcisolver.scratchDirectory = "/scratch/oimeitei/" + dname + mch.fcisolver.sweep_epsilon = [solver_args.hci_cutoff] + mch.fcisolver.scratchDirectory = frag_scratch if not writeh1: mch.fcisolver.restart = True mch.mc1step() @@ -188,6 +197,11 @@ def run_solver( # pylint: disable-next=E0611 from pyscf import cornell_shci # noqa: PLC0415 # optional module + assert isinstance(solver_args, SHCI_ArgsUser) + SHCI_args = _SHCI_Args.from_user_input(solver_args) + + frag_scratch = WorkDir(scratch_dir / dname) + nao, nmo = mf_.mo_coeff.shape nelec = (nocc, nocc) cas = mcscf.CASCI(mf_, nmo, nelec) @@ -198,10 +212,10 @@ def run_solver( ) ci = cornell_shci.SHCI() - ci.runtimedir = dname + ci.runtimedir = frag_scratch ci.restart = True ci.config["var_only"] = True - ci.config["eps_vars"] = [hci_cutoff] + ci.config["eps_vars"] = [solver_args.hci_cutoff] ci.config["get_1rdm_csv"] = True ci.config["get_2rdm_csv"] = True ci.kernel(h1, eri, nmo, nelec) @@ -212,31 +226,28 @@ def run_solver( # Compute RDM1 rdm1 = multi_dot((mf_.mo_coeff, rdm1_tmp, mf_.mo_coeff.T)) * 0.5 - if eeval: - if solver == "CCSD" and not rdm_return: - with_dm1 = True - if use_cumulant: - with_dm1 = False - rdm2s = make_rdm2_urlx(t1, t2, with_dm1=with_dm1) + if eeval: + if solver == "CCSD" and not relax_density: + rdm2s = make_rdm2_urlx(t1, t2, with_dm1=not use_cumulant) elif solver == "MP2": rdm2s = mc_.make_rdm2() elif solver == "FCI": rdm2s = mc_.make_rdm2(civec, mc_.norb, mc_.nelec) if use_cumulant: - hf_dm = numpy.zeros_like(rdm1_tmp) - hf_dm[numpy.diag_indices(nocc)] += 2.0 + hf_dm = zeros_like(rdm1_tmp) + hf_dm[diag_indices(nocc)] += 2.0 del_rdm1 = rdm1_tmp.copy() - del_rdm1[numpy.diag_indices(nocc)] -= 2.0 + del_rdm1[diag_indices(nocc)] -= 2.0 nc = ( - numpy.einsum("ij,kl->ijkl", hf_dm, hf_dm) - + numpy.einsum("ij,kl->ijkl", hf_dm, del_rdm1) - + numpy.einsum("ij,kl->ijkl", del_rdm1, hf_dm) + einsum("ij,kl->ijkl", hf_dm, hf_dm) + + einsum("ij,kl->ijkl", hf_dm, del_rdm1) + + einsum("ij,kl->ijkl", del_rdm1, hf_dm) ) nc -= ( - numpy.einsum("ij,kl->iklj", hf_dm, hf_dm) - + numpy.einsum("ij,kl->iklj", hf_dm, del_rdm1) - + numpy.einsum("ij,kl->iklj", del_rdm1, hf_dm) + einsum("ij,kl->iklj", hf_dm, hf_dm) + + einsum("ij,kl->iklj", hf_dm, del_rdm1) + + einsum("ij,kl->iklj", del_rdm1, hf_dm) ) * 0.5 rdm2s -= nc e_f = get_frag_energy( @@ -246,20 +257,18 @@ def run_solver( efac, TA, h1_e, - hf_veff, rdm1_tmp, rdm2s, dname, - eri_file, veff0, + veff, + use_cumulant, + eri_file, ) - if frag_energy: - return e_f - - if return_rdm_ao: - return (e_f, mf_.mo_coeff, rdm1, rdm2s, rdm1_tmp) + if eeval and not ret_vec: + return e_f - return (e_f, mf_.mo_coeff, rdm1, rdm2s) + return (e_f, mf_.mo_coeff, rdm1, rdm2s, rdm1_tmp) def run_solver_u( @@ -268,7 +277,6 @@ def run_solver_u( solver, enuc, # noqa: ARG001 hf_veff, - frag_energy=True, relax_density=False, frozen=False, use_cumulant=True, @@ -289,8 +297,6 @@ def run_solver_u( Nuclear component of the energy hf_veff : tuple of numpy.ndarray, optional Alpha and beta spin Hartree-Fock effective potentials. - frag_energy : bool, optional - If True, calculates and returns fragment energies, defaults to True. relax_density : bool, optional If True, uses relaxed density matrix for UCCSD, defaults to False. frozen : bool, optional @@ -313,12 +319,8 @@ def run_solver_u( # Construct UHF object full_uhf, eris = make_uhf_obj(fobj_a, fobj_b, frozen=frozen) - rdm_return = False - if relax_density: - rdm_return = True - if solver == "UCCSD": - if rdm_return: + if relax_density: ucc, rdm1_tmp, rdm2s = solve_uccsd( full_uhf, eris, @@ -348,65 +350,54 @@ def run_solver_u( # Calculate Energies if ereturn: - if solver == "UCCSD" and not rdm_return: - with_dm1 = True - if use_cumulant: - with_dm1 = False - rdm2s = make_rdm2_uccsd(ucc, with_dm1=with_dm1) - else: - raise NotImplementedError("RDM Return not Implemented") + if solver == "UCCSD" and not relax_density: + rdm2s = make_rdm2_uccsd(ucc, with_dm1=not use_cumulant) fobj_a.rdm2__ = rdm2s[0].copy() fobj_b.rdm2__ = rdm2s[1].copy() # Calculate energy on a per-fragment basis - if frag_energy: - if frozen: - h1_ab = [ - full_uhf.h1[0] + full_uhf.full_gcore[0] + full_uhf.core_veffs[0], - full_uhf.h1[1] + full_uhf.full_gcore[1] + full_uhf.core_veffs[1], - ] - else: - h1_ab = [fobj_a.h1, fobj_b.h1] - e_f = get_frag_energy_u( - (fobj_a._mo_coeffs, fobj_b._mo_coeffs), - (fobj_a.nsocc, fobj_b.nsocc), - (fobj_a.nfsites, fobj_b.nfsites), - (fobj_a.efac, fobj_b.efac), - (fobj_a.TA, fobj_b.TA), - h1_ab, - hf_veff, - rdm1_tmp, - rdm2s, - fobj_a.dname, - eri_file=fobj_a.eri_file, - gcores=full_uhf.full_gcore, - frozen=frozen, - ) - return e_f + if frozen: + h1_ab = [ + full_uhf.h1[0] + full_uhf.full_gcore[0] + full_uhf.core_veffs[0], + full_uhf.h1[1] + full_uhf.full_gcore[1] + full_uhf.core_veffs[1], + ] else: - return NotImplementedError("Energy only calculated on a per-fragment basis") + h1_ab = [fobj_a.h1, fobj_b.h1] + e_f = get_frag_energy_u( + (fobj_a._mo_coeffs, fobj_b._mo_coeffs), + (fobj_a.nsocc, fobj_b.nsocc), + (fobj_a.nfsites, fobj_b.nfsites), + (fobj_a.efac, fobj_b.efac), + (fobj_a.TA, fobj_b.TA), + h1_ab, + hf_veff, + rdm1_tmp, + rdm2s, + fobj_a.dname, + eri_file=fobj_a.eri_file, + gcores=full_uhf.full_gcore, + frozen=frozen, + ) + return e_f def be_func_parallel( - pot, - Fobjs, - Nocc, - solver, - enuc, # noqa: ARG001 - hf_veff=None, - nproc=1, - ompnum=4, - only_chem=False, - relax_density=False, - use_cumulant=True, - eeval=False, - frag_energy=False, - hci_cutoff=0.001, - ci_coeff_cutoff=None, - select_cutoff=None, - return_vec=False, - writeh1=False, + pot: list[float] | None, + Fobjs: list[Frags] | list[pFrags], + Nocc: int, + solver: str, + enuc: float, # noqa: ARG001 + scratch_dir: WorkDir, + solver_args: UserSolverArgs | None, + nproc: int = 1, + ompnum: int = 4, + only_chem: bool = False, + relax_density: bool = False, + use_cumulant: bool = True, + eeval: bool = False, + return_vec: bool = False, + writeh1: bool = False, ): """ Embarrassingly Parallel High-Level Computation @@ -418,38 +409,36 @@ def be_func_parallel( Parameters ---------- - pot : list of float + pot : Potentials (local & global) that are added to the 1-electron Hamiltonian component. The last element in the list is the chemical potential. - Fobjs : list of quemb.molbe.fragment.fragpart + Fobjs : Fragment definitions. - Nocc : int + Nocc : Number of occupied orbitals for the full system. - solver : str + solver : High-level solver in bootstrap embedding. Supported values are 'MP2', 'CCSD', 'FCI', 'HCI', 'SHCI', and 'SCI'. - enuc : float + enuc : Nuclear component of the energy. - hf_veff : numpy.ndarray, optional - Hartree-Fock effective potential. - nproc : int, optional + nproc : Total number of processors assigned for the optimization. Defaults to 1. When nproc > 1, Python multithreading is invoked. - ompnum : int, optional + ompnum : If nproc > 1, sets the number of cores for OpenMP parallelization. Defaults to 4. - only_chem : bool, optional + only_chem : Whether to perform chemical potential optimization only. Refer to bootstrap embedding literature. Defaults to False. - eeval : bool, optional + eeval : Whether to evaluate energies. Defaults to False. - frag_energy : bool, optional - Whether to compute fragment energy. Defaults to False. - return_vec : bool, optional + scratch_dir : + Scratch directory root + use_cumulant : + Use cumulant energy expression. Defaults to True + return_vec : Whether to return the error vector. Defaults to False. - ebe_hf : float, optional - Hartree-Fock energy. Defaults to 0. - writeh1 : bool, optional + writeh1 : Whether to write the one-electron integrals. Defaults to False. Returns @@ -458,75 +447,51 @@ def be_func_parallel( Depending on the parameters, returns the error norm or a tuple containing the error norm, error vector, and the computed energy. """ - nfrag = len(Fobjs) - # Create directories for fragments if required - if writeh1 and solver == "SCI": - for nf in range(nfrag): - dname = Fobjs[nf].dname - os.system("mkdir " + dname) - # Set the number of OpenMP threads os.system("export OMP_NUM_THREADS=" + str(ompnum)) - nprocs = int(nproc / ompnum) + nprocs = nproc // ompnum # Update the effective Hamiltonian with potentials if pot is not None: for fobj in Fobjs: fobj.update_heff(pot, only_chem=only_chem) - pool_ = Pool(nprocs) - results = [] - rdms = [] - - # Run solver in parallel for each fragment - for nf in range(nfrag): - h1 = Fobjs[nf].fock + Fobjs[nf].heff - dm0 = Fobjs[nf].dm0.copy() - dname = Fobjs[nf].dname - nao = Fobjs[nf].nao - nocc = Fobjs[nf].nsocc - nfsites = Fobjs[nf].nfsites - efac = Fobjs[nf].efac - TA = Fobjs[nf].TA - h1_e = Fobjs[nf].h1 - veff0 = Fobjs[nf].veff0 - - result = pool_.apply_async( - run_solver, - [ - h1, - dm0, - dname, - nao, - nocc, - nfsites, - efac, - TA, - hf_veff, - h1_e, - solver, - Fobjs[nf].eri_file, - veff0, - hci_cutoff, - ci_coeff_cutoff, - select_cutoff, - ompnum, - writeh1, - True, - True, - use_cumulant, - relax_density, - frag_energy, - ], - ) + with Pool(nprocs) as pool_: + results = [] + # Run solver in parallel for each fragment + for fobj in Fobjs: + result = pool_.apply_async( + run_solver, + [ + fobj.fock + fobj.heff, + fobj.dm0.copy(), + scratch_dir, + fobj.dname, + fobj.nao, + fobj.nsocc, + fobj.nfsites, + fobj.efac, + fobj.TA, + fobj.h1, + solver, + fobj.eri_file, + fobj.veff if not use_cumulant else None, + fobj.veff0, + ompnum, + writeh1, + eeval, + return_vec, + use_cumulant, + relax_density, + solver_args, + ], + ) - results.append(result) + results.append(result) - # Collect results - [rdms.append(result.get()) for result in results] - pool_.close() + rdms = [result.get() for result in results] - if frag_energy: + if not return_vec: # Compute and return fragment energy # rdms are the returned energies, not density matrices! e_1 = 0.0 @@ -542,14 +507,17 @@ def be_func_parallel( e_1 = 0.0 e_2 = 0.0 e_c = 0.0 - for idx, fobj in enumerate(Fobjs): - e_1 += rdms[idx][0][0] - e_2 += rdms[idx][0][1] - e_c += rdms[idx][0][2] - fobj.mo_coeffs = rdms[idx][1] - fobj._rdm1 = rdms[idx][2] - fobj.rdm2__ = rdms[idx][3] - fobj.rdm1__ = rdms[idx][4] + + # I have to type ignore here, because of stupid behaviour of + # :code:`zip` and :code:`enumerate` + # https://stackoverflow.com/questions/74374059/correctly-specify-the-types-of-unpacked-zip + for fobj, rdm in zip(Fobjs, rdms): # type: ignore[assignment] + e_1 += rdm[0][0] + e_2 += rdm[0][1] + e_c += rdm[0][2] + fobj.mo_coeffs = rdm[1] + fobj._rdm1 = rdm[2] + fobj.rdm2__ = rdm[3] del rdms ernorm, ervec = solve_error(Fobjs, Nocc, only_chem=only_chem) @@ -557,9 +525,6 @@ def be_func_parallel( if return_vec: return (ernorm, ervec, [e_1 + e_2 + e_c, [e_1, e_2, e_c]]) - if eeval: - print("Error in density matching : {:>2.4e}".format(ernorm), flush=True) - return ernorm @@ -573,7 +538,6 @@ def be_func_parallel_u( ompnum=4, relax_density=False, use_cumulant=True, - frag_energy=False, frozen=False, ): """ @@ -603,8 +567,8 @@ def be_func_parallel_u( ompnum : int, optional If nproc > 1, sets the number of cores for OpenMP parallelization. Defaults to 4. - frag_energy : bool, optional - Whether to compute fragment energy. Defaults to False. + use_cumulant : + Whether to use the cumulant energy expression, by default True. frozen : bool, optional Frozen core. Defaults to False @@ -615,46 +579,36 @@ def be_func_parallel_u( """ # Set the number of OpenMP threads os.system("export OMP_NUM_THREADS=" + str(ompnum)) - nprocs = int(nproc / ompnum) - - pool_ = Pool(nprocs) - results = [] - energy_list = [] - - # Run solver in parallel for each fragment - for fobj_a, fobj_b in Fobjs: - result = pool_.apply_async( - run_solver_u, - [ - fobj_a, - fobj_b, - solver, - enuc, - hf_veff, - frag_energy, - relax_density, - frozen, - use_cumulant, - True, - ], - ) - results.append(result) + nprocs = nproc // ompnum + + with Pool(nprocs) as pool_: + results = [] + # Run solver in parallel for each fragment + for fobj_a, fobj_b in Fobjs: + result = pool_.apply_async( + run_solver_u, + [ + fobj_a, + fobj_b, + solver, + enuc, + hf_veff, + relax_density, + frozen, + use_cumulant, + True, + ], + ) + results.append(result) - # Collect results - [energy_list.append(result.get()) for result in results] - pool_.close() + energy_list = [result.get() for result in results] - if frag_energy: - # Compute and return fragment energy - e_1 = 0.0 - e_2 = 0.0 - e_c = 0.0 - for i in range(len(energy_list)): - e_1 += energy_list[i][0] - e_2 += energy_list[i][1] - e_c += energy_list[i][2] - return (e_1 + e_2 + e_c, (e_1, e_2, e_c)) - else: - return NotImplementedError( - "Only fragment-wise energy return implemented, no RDM return" - ) + # Compute and return fragment energy + e_1 = 0.0 + e_2 = 0.0 + e_c = 0.0 + for i in range(len(energy_list)): + e_1 += energy_list[i][0] + e_2 += energy_list[i][1] + e_c += energy_list[i][2] + return (e_1 + e_2 + e_c, (e_1, e_2, e_c)) diff --git a/src/quemb/molbe/eri_onthefly.py b/src/quemb/molbe/eri_onthefly.py index 828746cd..364fba76 100644 --- a/src/quemb/molbe/eri_onthefly.py +++ b/src/quemb/molbe/eri_onthefly.py @@ -1,6 +1,6 @@ # Author(s): Minsik Cho, Hong-Zhou Ye -import numpy +from numpy import moveaxis, transpose, zeros from pyscf import lib from pyscf.ao2mo.addons import restore from pyscf.df.addons import make_auxmol @@ -17,9 +17,9 @@ def integral_direct_DF(mf, Fobjs, file_eri, auxbasis=None): Parameters ---------- - mf : pyscf.scf.RHF + mf : pyscf.scf.hf.RHF Mean-field object for the chemical system (typically BE.mf) - Fobjs : list of BE.Frags + Fobjs : list of quemb.molbe.fragment.fragpart List containing fragment objects (typically BE.Fobjs) The MO coefficients are taken from Frags.TA and the transformed ERIs are stored in Frags.dname as h5py datasets. @@ -106,7 +106,7 @@ def block_step_size(nfrag, naux, nao): j2c = auxmol.intor(mf.mol._add_suffix("int2c2e"), hermi=1) # (L|M) low = cholesky(j2c, lower=True) pqL_frag = [ - numpy.zeros((auxmol.nao, fragobj.nao, fragobj.nao)) for fragobj in Fobjs + zeros((auxmol.nao, fragobj.nao, fragobj.nao)) for fragobj in Fobjs ] # place to store fragment (pq|L) end = 0 atm, bas, env = mole.conc_env( @@ -132,9 +132,9 @@ def block_step_size(nfrag, naux, nao): for fragidx in range(len(Fobjs)): if settings.PRINT_LEVEL > 10: print("(μν|P) -> (ij|P) for frag #", fragidx, flush=True) - Lqp = numpy.transpose(ints, axes=(2, 1, 0)) + Lqp = transpose(ints, axes=(2, 1, 0)) Lqi = Lqp @ Fobjs[fragidx].TA - Liq = numpy.moveaxis(Lqi, 2, 1) + Liq = moveaxis(Lqi, 2, 1) pqL_frag[fragidx][start:end, :, :] = Liq @ Fobjs[fragidx].TA # Fit to get B_{ij}^{L} for fragidx in range(len(Fobjs)): diff --git a/src/quemb/molbe/helper.py b/src/quemb/molbe/helper.py index 8b31b86b..752058cc 100644 --- a/src/quemb/molbe/helper.py +++ b/src/quemb/molbe/helper.py @@ -3,7 +3,17 @@ import h5py -import numpy +from numpy import ( + array, + asarray, + diag_indices, + einsum, + eye, + float64, + tril_indices, + zeros, + zeros_like, +) from numpy.linalg import multi_dot from pyscf import ao2mo, gto, lib, scf @@ -38,19 +48,20 @@ def get_veff(eri_, dm, S, TA, hf_veff): """ # Transform the density matrix - ST = numpy.dot(S, TA) + ST = S @ TA P_ = multi_dot((ST.T, dm, ST)) # Ensure the transformed density matrix and ERI are real and double-precision - P_ = numpy.asarray(P_.real, dtype=numpy.double) - eri_ = numpy.asarray(eri_, dtype=numpy.double) + P_ = asarray(P_.real, dtype=float64) + eri_ = asarray(eri_, dtype=float64) # Compute the Coulomb (J) and exchange (K) integrals vj, vk = scf.hf.dot_eri_dm(eri_, P_, hermi=1, with_j=True, with_k=True) Veff_ = vj - 0.5 * vk - Veff = multi_dot((TA.T, hf_veff, TA)) - Veff_ + Veff0 = multi_dot((TA.T, hf_veff, TA)) + Veff = Veff0 - Veff_ - return Veff + return Veff, Veff0 # create pyscf pbc scf object @@ -88,7 +99,7 @@ def get_scfObj( nao = h1.shape[0] # Initialize a dummy molecule with the required number of electrons - S = numpy.eye(nao) + S = eye(nao) mol = gto.M() mol.nelectron = nocc * 2 mol.incore_anyway = True @@ -163,16 +174,14 @@ def get_eri(i_frag, Nao, symm=8, ignore_symm=False, eri_file="eri_file.h5"): Electron repulsion integrals, possibly restored with symmetry. """ # Open the HDF5 file and read the ERI for the specified fragment - r = h5py.File(eri_file, "r") - eri__ = numpy.array(r.get(i_frag)) + with h5py.File(eri_file, "r") as r: + eri__ = array(r.get(i_frag)) - # Optionally restore the symmetry of the ERI - if not ignore_symm: - # Set the number of threads for the library to 1 - lib.num_threads(1) - eri__ = ao2mo.restore(symm, eri__, Nao) - - r.close() + # Optionally restore the symmetry of the ERI + if not ignore_symm: + # Set the number of threads for the library to 1 + lib.num_threads(1) + eri__ = ao2mo.restore(symm, eri__, Nao) return eri__ @@ -210,12 +219,13 @@ def get_frag_energy( efac, TA, h1, - hf_veff, rdm1, rdm2s, dname, - eri_file="eri_file.h5", veff0=None, + veff=None, + use_cumulant=True, + eri_file="eri_file.h5", ): """ Compute the fragment energy. @@ -238,14 +248,18 @@ def get_frag_energy( Transformation matrix. h1 : numpy.ndarray One-electron Hamiltonian. - hf_veff : numpy.ndarray - Hartree-Fock effective potential. rdm1 : numpy.ndarray One-particle density matrix. rdm2s : numpy.ndarray Two-particle density matrix. dname : str Dataset name in the HDF5 file. + veff0 : numpy.ndarray + veff0 matrix, the original hf_veff in the fragment Schmidt space + veff : numpy.ndarray + veff for non-cumulant energy expression + use_cumulant: bool + Whether to return cumulant energy, by default True eri_file : str, optional Filename of the HDF5 file containing the electron repulsion integrals. Defaults to 'eri_file.h5'. @@ -260,18 +274,20 @@ def get_frag_energy( rdm1s_rot = mo_coeffs @ rdm1 @ mo_coeffs.T * 0.5 # Construct the Hartree-Fock 1-RDM - hf_1rdm = numpy.dot(mo_coeffs[:, :nsocc], mo_coeffs[:, :nsocc].conj().T) + hf_1rdm = mo_coeffs[:, :nsocc] @ mo_coeffs[:, :nsocc].conj().T - # Compute the difference between the rotated RDM1 and the Hartree-Fock 1-RDM - delta_rdm1 = 2 * (rdm1s_rot - hf_1rdm) + if use_cumulant: + # Compute the difference between the rotated RDM1 and the Hartree-Fock 1-RDM + delta_rdm1 = 2 * (rdm1s_rot - hf_1rdm) - if veff0 is None: - # Compute the effective potential in the transformed basis - veff0 = multi_dot((TA.T, hf_veff, TA)) + # Calculate the one-electron contributions + e1 = einsum("ij,ij->i", h1[:nfsites], delta_rdm1[:nfsites]) + ec = einsum("ij,ij->i", veff0[:nfsites], delta_rdm1[:nfsites]) - # Calculate the one-electron and effective potential energy contributions - e1 = numpy.einsum("ij,ij->i", h1[:nfsites], delta_rdm1[:nfsites]) - ec = numpy.einsum("ij,ij->i", veff0[:nfsites], delta_rdm1[:nfsites]) + else: + # Calculate the one-electron and effective potential energy contributions + e1 = 2 * einsum("ij,ij->i", h1[:nfsites], rdm1s_rot[:nfsites]) + ec = einsum("ij,ij->i", veff[:nfsites], rdm1s_rot[:nfsites]) if TA.ndim == 3: jmax = TA[0].shape[1] @@ -279,26 +295,25 @@ def get_frag_energy( jmax = TA.shape[1] # Load the electron repulsion integrals from the HDF5 file - r = h5py.File(eri_file, "r") - eri = r[dname][()] - r.close() + with h5py.File(eri_file, "r") as r: + eri = r[dname][()] # Rotate the RDM2 into the MO basis - rdm2s = numpy.einsum( + rdm2s = einsum( "ijkl,pi,qj,rk,sl->pqrs", 0.5 * rdm2s, *([mo_coeffs] * 4), optimize=True ) # Initialize the two-electron energy contribution - e2 = numpy.zeros_like(e1) + e2 = zeros_like(e1) # Calculate the two-electron energy contribution for i in range(nfsites): for j in range(jmax): ij = i * (i + 1) // 2 + j if i > j else j * (j + 1) // 2 + i Gij = rdm2s[i, j, :jmax, :jmax].copy() - Gij[numpy.diag_indices(jmax)] *= 0.5 + Gij[diag_indices(jmax)] *= 0.5 Gij += Gij.T - e2[i] += Gij[numpy.tril_indices(jmax)] @ eri[ij] + e2[i] += Gij[tril_indices(jmax)] @ eri[ij] # Sum the energy contributions e_ = e1 + e2 + ec @@ -383,7 +398,7 @@ def get_frag_energy_u( # Construct the Hartree-Fock RDM1 for both spin the the Schmidt space hf_1rdm = [ - numpy.dot(mo_coeffs[s][:, : nsocc[s]], mo_coeffs[s][:, : nsocc[s]].conj().T) + mo_coeffs[s][:, : nsocc[s]] @ mo_coeffs[s][:, : nsocc[s]].conj().T for s in [0, 1] ] @@ -402,24 +417,23 @@ def get_frag_energy_u( # Calculate the one-electron and effective potential energy contributions e1 = [ - numpy.einsum("ij,ij->i", h1[s][: nfsites[s]], delta_rdm1[s][: nfsites[s]]) + einsum("ij,ij->i", h1[s][: nfsites[s]], delta_rdm1[s][: nfsites[s]]) for s in [0, 1] ] ec = [ - numpy.einsum("ij,ij->i", veff0[s][: nfsites[s]], delta_rdm1[s][: nfsites[s]]) + einsum("ij,ij->i", veff0[s][: nfsites[s]], delta_rdm1[s][: nfsites[s]]) for s in [0, 1] ] jmax = [TA[0].shape[1], TA[1].shape[1]] # Load ERIs from the HDF5 file - r = h5py.File(eri_file, "r") - Vs = [r[dname[0]][()], r[dname[1]][()], r[dname[2]][()]] - r.close() + with h5py.File(eri_file, "r") as r: + Vs = [r[dname[0]][()], r[dname[1]][()], r[dname[2]][()]] # Rotate the RDM2 into the MO basis rdm2s_k = [ - numpy.einsum( + einsum( "ijkl,pi,qj,rk,sl->pqrs", rdm2s[s], *([mo_coeffs[s12[0]]] * 2 + [mo_coeffs[s12[1]]] * 2), @@ -429,11 +443,11 @@ def get_frag_energy_u( ] # Initialize the two-electron energy contribution - e2 = [numpy.zeros(h1[0].shape[0]), numpy.zeros(h1[1].shape[0])] + e2 = [zeros(h1[0].shape[0]), zeros(h1[1].shape[0])] # Calculate the two-electron energy contribution for alpha and beta def contract_2e(jmaxs, rdm2_, V_, s, sym): - e2_ = numpy.zeros(nfsites[s]) + e2_ = zeros(nfsites[s]) jmax1, jmax2 = [jmaxs] * 2 if isinstance(jmaxs, int) else jmaxs for i in range(nfsites[s]): for j in range(jmax1): @@ -444,9 +458,9 @@ def contract_2e(jmaxs, rdm2_, V_, s, sym): else: Gij = rdm2_[:jmax2, :jmax2, i, j].copy() Vij = V_[:, ij] - Gij[numpy.diag_indices(jmax2)] *= 0.5 + Gij[diag_indices(jmax2)] *= 0.5 Gij += Gij.T - e2_[i] += Gij[numpy.tril_indices(jmax2)] @ Vij + e2_[i] += Gij[tril_indices(jmax2)] @ Vij e2_ *= 0.5 return e2_ diff --git a/src/quemb/molbe/lo.py b/src/quemb/molbe/lo.py index 2676e11f..6ab763e0 100644 --- a/src/quemb/molbe/lo.py +++ b/src/quemb/molbe/lo.py @@ -1,77 +1,92 @@ # Author(s): Henry Tran, Oinam Meitei, Shaun Weatherly # -import numpy +import numpy as np +from numpy import allclose, diag, eye, sqrt, where, zeros from numpy.linalg import eigh, inv, multi_dot, norm, svd from pyscf.gto import intor_cross +from pyscf.gto.mole import Mole from quemb.shared.external.lo_helper import ( get_aoind_by_atom, reorder_by_atom_, ) from quemb.shared.helper import ncore_, unused +from quemb.shared.typing import Matrix, Tensor3D -def dot_gen(A, B, ovlp): +def dot_gen(A: Matrix, B: Matrix, ovlp: Matrix | None = None) -> Matrix: return A.T @ B if ovlp is None else A.T @ ovlp @ B -def get_cano_orth_mat(A, thr=1.0e-6, ovlp=None): +def get_cano_orth_mat( + A: Matrix, thr: float = 1.0e-6, ovlp: Matrix | None = None +) -> Matrix: S = dot_gen(A, A, ovlp) e, u = eigh(S) if thr > 0: idx_keep = e / e[-1] > thr else: - idx_keep = list(range(e.shape[0])) - U = u[:, idx_keep] * e[idx_keep] ** -0.5 - return U + idx_keep = slice(0, e.shape[0]) + return u[:, idx_keep] * e[idx_keep] ** -0.5 -def cano_orth(A, thr=1.0e-6, ovlp=None): +def cano_orth(A: Matrix, thr: float = 1.0e-6, ovlp: Matrix | None = None) -> Matrix: """Canonically orthogonalize columns of A""" return A @ get_cano_orth_mat(A, thr, ovlp) -def get_symm_orth_mat(A, thr=1.0e-6, ovlp=None): +def get_symm_orth_mat( + A: Matrix, thr: float = 1.0e-6, ovlp: Matrix | None = None +) -> Matrix: S = dot_gen(A, A, ovlp) e, u = eigh(S) - if int(numpy.sum(e < thr)) > 0: + if (e < thr).any(): raise ValueError( "Linear dependence is detected in the column space of A: " "smallest eigenvalue (%.3E) is less than thr (%.3E). " - "Please use 'cano_orth' instead." % (numpy.min(e), thr) + "Please use 'cano_orth' instead." % (np.min(e), thr) ) - return u @ numpy.diag(e**-0.5) @ u.T + return u @ diag(e**-0.5) @ u.T -def symm_orth(A, thr=1.0e-6, ovlp=None): +def symm_orth(A: Matrix, thr: float = 1.0e-6, ovlp: Matrix | None = None) -> Matrix: """Symmetrically orthogonalize columns of A""" return A @ get_symm_orth_mat(A, thr, ovlp) -def remove_core_mo(Clo, Ccore, S, thr=0.5): - assert numpy.allclose(Clo.T @ S @ Clo, numpy.eye(Clo.shape[1])) - assert numpy.allclose(Ccore.T @ S @ Ccore, numpy.eye(Ccore.shape[1])) +def remove_core_mo(Clo: Matrix, Ccore: Matrix, S: Matrix, thr: float = 0.5) -> Matrix: + assert allclose(Clo.T @ S @ Clo, eye(Clo.shape[1])) + assert allclose(Ccore.T @ S @ Ccore, eye(Ccore.shape[1])) n, nlo = Clo.shape ncore = Ccore.shape[1] Pcore = Ccore @ Ccore.T @ S - Clo1 = (numpy.eye(n) - Pcore) @ Clo - pop = numpy.diag(Clo1.T @ S @ Clo1) - idx_keep = numpy.where(pop > thr)[0] + Clo1 = (eye(n) - Pcore) @ Clo + pop = diag(Clo1.T @ S @ Clo1) + idx_keep = where(pop > thr)[0] assert len(idx_keep) == nlo - ncore return symm_orth(Clo1[:, idx_keep], ovlp=S) -def get_xovlp(mol, basis="sto-3g"): +def get_xovlp( + mol: Mole, basis: str = "sto-3g" +) -> tuple[Matrix | Tensor3D, Matrix | Tensor3D]: """Gets set of valence orbitals based on smaller (should be minimal) basis - inumpy.t: - mol - pyscf mol object, just need it for the working basis - basis - the IAO basis, Knizia recommended 'minao' - returns: - S12 - Overlap of two basis sets - S22 - Overlap in new basis set + Parameters + ---------- + mol : + just need it for the working basis + basis : + the IAO basis, Knizia recommended 'minao' + + Returns + ------ + S12 : numpy.ndarray + Overlap of two basis sets + S22 : numpy.ndarray + Overlap in new basis set """ mol_alt = mol.copy() mol_alt.basis = basis @@ -83,16 +98,29 @@ def get_xovlp(mol, basis="sto-3g"): return S12, S22 -def get_iao(Co, S12, S1, S2=None): +def get_iao( + Co: Matrix, + S12: Matrix, + S1: Matrix, + S2: Matrix | None = None, +) -> Matrix: """ - Args: - Co: occupied coefficient matrix with core - p: valence AO matrix in AO - no: number of occ orbitals - S12: ovlp between working basis and valence basis - can be thought of as working basis in valence basis - S1: ao ovlp matrix - S2: valence AO ovlp + + Parameters + ---------- + Co: + occupied coefficient matrix with core + p: + valence AO matrix in AO + no: + number of occ orbitals + S12: + ovlp between working basis and valence basis + can be thought of as working basis in valence basis + S1: + ao ovlp matrix + S2: + valence AO ovlp """ # define projection operators n = Co.shape[0] @@ -111,7 +139,7 @@ def get_iao(Co, S12, S1, S2=None): Po = Co @ Co.T Potil = Cotil @ inv(Stil) @ Cotil.T - Ciao = (numpy.eye(n) - (Po + Potil - 2 * Po @ S1 @ Potil) @ S1) @ ptil + Ciao = (eye(n) - (Po + Potil - 2 * Po @ S1 @ Potil) @ S1) @ ptil Ciao = symm_orth(Ciao, ovlp=S1) # check span @@ -121,39 +149,52 @@ def get_iao(Co, S12, S1, S2=None): return Ciao -def get_pao(Ciao, S, S12): +def get_pao(Ciao: Matrix, S: Matrix, S12: Matrix) -> Matrix: """ - Args: - Ciao: output of :func:`get_iao` - S: ao ovlp matrix - S12: valence orbitals projected into ao basis - Return: - Cpao (orthogonalized) + Parameters + ---------- + Ciao: + output of :func:`get_iao` + S: + ao ovlp matrix + S12: + valence orbitals projected into ao basis + Returns + ------- + Cpao: :class:`quemb.shared.typing.Matrix` + (orthogonalized) """ n = Ciao.shape[0] s12 = inv(S) @ S12 nonval = ( - numpy.eye(n) - s12 @ s12.T + eye(n) - s12 @ s12.T ) # set of orbitals minus valence (orth in working basis) Piao = Ciao @ Ciao.T @ S # projector into IAOs - Cpao = (numpy.eye(n) - Piao) @ nonval # project out IAOs from non-valence basis + Cpao_redundant = (eye(n) - Piao) @ nonval # project out IAOs from non-valence basis # begin canonical orthogonalization to get rid of redundant orbitals - Cpao = cano_orth(Cpao, ovlp=S) - - return Cpao + return cano_orth(Cpao_redundant, ovlp=S) -def get_pao_native(Ciao, S, mol, valence_basis): +def get_pao_native(Ciao: Matrix, S: Matrix, mol: Mole, valence_basis: str) -> Matrix: """ - Args: - Ciao: output of :func:`get_iao_native` - S: ao ovlp matrix - mol: mol object - valence basis: basis used for valence orbitals - Return: - Cpao (symmetrically orthogonalized) + + Parameters + ---------- + Ciao: + output of :code:`get_iao_native` + S: + ao ovlp matrix + mol: + mol object + valence_basis: + basis used for valence orbitals + Returns + ------- + Cpao: :class:`quemb.shared.typing.Matrix` + (symmetrically orthogonalized) + """ n = Ciao.shape[0] @@ -172,7 +213,7 @@ def get_pao_native(Ciao, S, mol, valence_basis): ] Piao = Ciao @ Ciao.T @ S - Cpao = (numpy.eye(n) - Piao)[:, vir_idx] + Cpao = (eye(n) - Piao)[:, vir_idx] try: Cpao = symm_orth(Cpao, ovlp=S) @@ -187,7 +228,13 @@ def get_pao_native(Ciao, S, mol, valence_basis): return Cpao -def get_loc(mol, C, method, pop_method=None, init_guess=None): +def get_loc( + mol: Mole, + C: Matrix, + method: str, + pop_method: str | None = None, + init_guess: Matrix | None = None, +) -> Mole: if method.upper() == "ER": from pyscf.lo import ER as Localizer # noqa: PLC0415 elif method.upper() == "PM": @@ -199,12 +246,10 @@ def get_loc(mol, C, method, pop_method=None, init_guess=None): mlo = Localizer(mol, C) if pop_method is not None: - mlo.pop_method = str(pop_method) + mlo.pop_method = pop_method mlo.init_guess = init_guess - C_ = mlo.kernel() - - return C_ + return mlo.kernel() class MixinLocalize: @@ -238,41 +283,40 @@ def localize( if lo_method == "lowdin": es_, vs_ = eigh(self.S) edx = es_ > 1.0e-15 - self.W = numpy.dot(vs_[:, edx] / numpy.sqrt(es_[edx]), vs_[:, edx].T) + self.W = vs_[:, edx] / sqrt(es_[edx]) @ vs_[:, edx].T if self.frozen_core: if self.unrestricted: P_core = [ - numpy.eye(self.W.shape[0]) - numpy.dot(self.P_core[s], self.S) - for s in [0, 1] + eye(self.W.shape[0]) - (self.P_core[s] @ self.S) for s in [0, 1] ] - C_ = numpy.dot(P_core, self.W) + C_ = P_core @ self.W Cpop = [multi_dot((C_[s].T, self.S, C_[s])) for s in [0, 1]] - Cpop = [numpy.diag(Cpop[s]) for s in [0, 1]] - no_core_idx = [numpy.where(Cpop[s] > 0.7)[0] for s in [0, 1]] + Cpop = [diag(Cpop[s]) for s in [0, 1]] + no_core_idx = [where(Cpop[s] > 0.7)[0] for s in [0, 1]] C_ = [C_[s][:, no_core_idx[s]] for s in [0, 1]] S_ = [multi_dot((C_[s].T, self.S, C_[s])) for s in [0, 1]] W_ = [] for s in [0, 1]: es_, vs_ = eigh(S_[s]) - s_ = numpy.sqrt(es_) - s_ = numpy.diag(1.0 / s_) + s_ = sqrt(es_) + s_ = diag(1.0 / s_) W_.append(multi_dot((vs_, s_, vs_.T))) - self.W = [numpy.dot(C_[s], W_[s]) for s in [0, 1]] + self.W = [C_[s] @ W_[s] for s in [0, 1]] else: - P_core = numpy.eye(self.W.shape[0]) - numpy.dot(self.P_core, self.S) - C_ = numpy.dot(P_core, self.W) + P_core = eye(self.W.shape[0]) - self.P_core @ self.S + C_ = P_core @ self.W # NOTE: PYSCF has basis in 1s2s3s2p2p2p3p3p3p format # fix no_core_idx - use population for now Cpop = multi_dot((C_.T, self.S, C_)) - Cpop = numpy.diag(Cpop) - no_core_idx = numpy.where(Cpop > 0.7)[0] + Cpop = diag(Cpop) + no_core_idx = where(Cpop > 0.7)[0] C_ = C_[:, no_core_idx] S_ = multi_dot((C_.T, self.S, C_)) es_, vs_ = eigh(S_) - s_ = numpy.sqrt(es_) - s_ = numpy.diag(1.0 / s_) + s_ = sqrt(es_) + s_ = diag(1.0 / s_) W_ = multi_dot((vs_, s_, vs_.T)) - self.W = numpy.dot(C_, W_) + self.W = C_ @ W_ if self.unrestricted: if self.frozen_core: @@ -296,24 +340,24 @@ def localize( elif lo_method in ["pipek-mezey", "pipek", "PM"]: es_, vs_ = eigh(self.S) edx = es_ > 1.0e-15 - self.W = numpy.dot(vs_[:, edx] / numpy.sqrt(es_[edx]), vs_[:, edx].T) + self.W = vs_[:, edx] / sqrt(es_[edx]) @ vs_[:, edx].T es_, vs_ = eigh(self.S) edx = es_ > 1.0e-15 - W_ = numpy.dot(vs_[:, edx] / numpy.sqrt(es_[edx]), vs_[:, edx].T) + W_ = vs_[:, edx] / sqrt(es_[edx]) @ vs_[:, edx].T if self.frozen_core: - P_core = numpy.eye(W_.shape[0]) - numpy.dot(self.P_core, self.S) - C_ = numpy.dot(P_core, W_) + P_core = eye(W_.shape[0]) - self.P_core @ self.S + C_ = P_core @ W_ Cpop = multi_dot((C_.T, self.S, C_)) - Cpop = numpy.diag(Cpop) - no_core_idx = numpy.where(Cpop > 0.55)[0] + Cpop = diag(Cpop) + no_core_idx = where(Cpop > 0.55)[0] C_ = C_[:, no_core_idx] S_ = multi_dot((C_.T, self.S, C_)) es_, vs_ = eigh(S_) - s_ = numpy.sqrt(es_) - s_ = numpy.diag(1.0 / s_) + s_ = sqrt(es_) + s_ = diag(1.0 / s_) W_ = multi_dot((vs_, s_, vs_.T)) - W_ = numpy.dot(C_, W_) + W_ = C_ @ W_ self.W = get_loc( self.mol, W_, "PM", pop_method=pop_method, init_guess=init_guess @@ -364,11 +408,11 @@ def localize( shift = 0 ncore = 0 if not valence_only: - Wstack = numpy.zeros( + Wstack = zeros( (Ciao.shape[0], Ciao.shape[1] + Cpao.shape[1]) ) # -self.ncore)) else: - Wstack = numpy.zeros((Ciao.shape[0], Ciao.shape[1])) + Wstack = zeros((Ciao.shape[0], Ciao.shape[1])) if self.frozen_core: for ix in range(self.mol.natm): @@ -395,16 +439,12 @@ def localize( ] shift += npao else: - Wstack = numpy.hstack((Ciao, Cpao)) + Wstack = hstack((Ciao, Cpao)) if not nosave: self.W = Wstack - assert numpy.allclose( - self.W.T @ self.S @ self.W, numpy.eye(self.W.shape[1]) - ) + assert allclose(self.W.T @ self.S @ self.W, eye(self.W.shape[1])) else: - assert numpy.allclose( - Wstack.T @ self.S @ Wstack, numpy.eye(Wstack.shape[1]) - ) + assert allclose(Wstack.T @ self.S @ Wstack, eye(Wstack.shape[1])) return Wstack nmo = self.C.shape[1] - self.ncore nlo = self.W.shape[1] @@ -414,16 +454,16 @@ def localize( Co_nocore = self.C[:, self.ncore : self.Nocc] Cv = self.C[:, self.Nocc :] # Ensure that the LOs span the occupied space - assert numpy.allclose( - numpy.sum((self.W.T @ self.S @ Co_nocore) ** 2.0), + assert allclose( + np.sum((self.W.T @ self.S @ Co_nocore) ** 2.0), self.Nocc - self.ncore, ) # Find virtual orbitals that lie in the span of LOs u, l, vt = svd(self.W.T @ self.S @ Cv, full_matrices=False) unused(u) nvlo = nlo - self.Nocc - self.ncore - assert numpy.allclose(numpy.sum(l[:nvlo]), nvlo) - C_ = numpy.hstack([Co_nocore, Cv @ vt[:nvlo].T]) + assert allclose(np.sum(l[:nvlo]), nvlo) + C_ = hstack([Co_nocore, Cv @ vt[:nvlo].T]) self.lmo_coeff = self.W.T @ self.S @ C_ else: self.lmo_coeff = self.W.T @ self.S @ self.C[:, self.ncore :] @@ -433,20 +473,20 @@ def localize( elif lo_method == "boys": es_, vs_ = eigh(self.S) edx = es_ > 1.0e-15 - W_ = numpy.dot(vs_[:, edx] / numpy.sqrt(es_[edx]), vs_[:, edx].T) + W_ = vs_[:, edx] / sqrt(es_[edx]) @ vs_[:, edx].T if self.frozen_core: - P_core = numpy.eye(W_.shape[0]) - numpy.dot(self.P_core, self.S) - C_ = numpy.dot(P_core, W_) + P_core = eye(W_.shape[0]) - self.P_core @ self.S + C_ = P_core @ W_ Cpop = multi_dot((C_.T, self.S, C_)) - Cpop = numpy.diag(Cpop) - no_core_idx = numpy.where(Cpop > 0.55)[0] + Cpop = diag(Cpop) + no_core_idx = where(Cpop > 0.55)[0] C_ = C_[:, no_core_idx] S_ = multi_dot((C_.T, self.S, C_)) es_, vs_ = eigh(S_) - s_ = numpy.sqrt(es_) - s_ = numpy.diag(1.0 / s_) + s_ = sqrt(es_) + s_ = diag(1.0 / s_) W_ = multi_dot((vs_, s_, vs_.T)) - W_ = numpy.dot(C_, W_) + W_ = C_ @ W_ self.W = get_loc(self.mol, W_, "BOYS") diff --git a/src/quemb/molbe/mbe.py b/src/quemb/molbe/mbe.py index 314794f2..73c77b30 100644 --- a/src/quemb/molbe/mbe.py +++ b/src/quemb/molbe/mbe.py @@ -1,60 +1,46 @@ # Author(s): Oinam Romesh Meitei -import os import pickle import h5py import numpy +from attrs import define +from numpy import array, diag_indices, einsum, float64, floating, zeros, zeros_like from pyscf import ao2mo, scf -from quemb.molbe._opt import BEOPT from quemb.molbe.be_parallel import be_func_parallel from quemb.molbe.eri_onthefly import integral_direct_DF +from quemb.molbe.fragment import fragpart from quemb.molbe.lo import MixinLocalize -from quemb.molbe.misc import print_energy +from quemb.molbe.misc import print_energy_cumulant, print_energy_noncumulant +from quemb.molbe.opt import BEOPT from quemb.molbe.pfrag import Frags -from quemb.molbe.solver import be_func -from quemb.shared.config import settings +from quemb.molbe.solver import UserSolverArgs, be_func from quemb.shared.external.optqn import ( get_be_error_jacobian as _ext_get_be_error_jacobian, ) from quemb.shared.helper import copy_docstring +from quemb.shared.manage_scratch import WorkDir +from quemb.shared.typing import Matrix, PathLike +@define class storeBE: - def __init__( - self, - Nocc, - hf_veff, - hcore, - S, - C, - hf_dm, - hf_etot, - W, - lmo_coeff, - enuc, - E_core, - C_core, - P_core, - core_veff, - mo_energy, - ): - self.Nocc = Nocc - self.hf_veff = hf_veff - self.hcore = hcore - self.S = S - self.C = C - self.hf_dm = hf_dm - self.hf_etot = hf_etot - self.W = W - self.lmo_coeff = lmo_coeff - self.enuc = enuc - self.E_core = E_core - self.C_core = C_core - self.P_core = P_core - self.core_veff = core_veff - self.mo_energy = mo_energy + Nocc: int + hf_veff: Matrix[floating] + hcore: Matrix[floating] + S: Matrix[floating] + C: Matrix[floating] + hf_dm: Matrix[floating] + hf_etot: float + W: Matrix[floating] + lmo_coeff: Matrix[floating] + enuc: float + ek: float + E_core: float + C_core: Matrix[floating] + P_core: Matrix[floating] + core_veff: Matrix[floating] class BE(MixinLocalize): @@ -80,68 +66,61 @@ class BE(MixinLocalize): def __init__( self, - mf, - fobj, - eri_file="eri_file.h5", - lo_method="lowdin", - pop_method=None, - compute_hf=True, - restart=False, - save=False, - restart_file="storebe.pk", - save_file="storebe.pk", - hci_pt=False, - nproc=1, - ompnum=4, - scratch_dir=None, - hci_cutoff=0.001, - ci_coeff_cutoff=None, - select_cutoff=None, - integral_direct_DF=False, - auxbasis=None, - ): + mf: scf.hf.SCF, + fobj: fragpart, + eri_file: PathLike = "eri_file.h5", + lo_method: str = "lowdin", + pop_method: str | None = None, + compute_hf: bool = True, + restart: bool = False, + restart_file: PathLike = "storebe.pk", + nproc: int = 1, + ompnum: int = 4, + scratch_dir: WorkDir | None = None, + integral_direct_DF: bool = False, + auxbasis: str | None = None, + ) -> None: """ Constructor for BE object. Parameters ---------- - mf : pyscf.scf.hf.SCF + mf : PySCF mean-field object. - fobj : quemb.molbe.fragment.fragpart + fobj : Fragment object containing sites, centers, edges, and indices. - eri_file : str, optional - Path to the file storing two-electron integrals, by default 'eri_file.h5'. - lo_method : str, optional + eri_file : + Path to the file storing two-electron integrals. + lo_method : Method for orbital localization, by default 'lowdin'. - compute_hf : bool, optional + pop_method : + Method for calculating orbital population, by default 'meta-lowdin' + See pyscf.lo for more details and options + compute_hf : Whether to compute Hartree-Fock energy, by default True. - restart : bool, optional + restart : Whether to restart from a previous calculation, by default False. - save : bool, optional - Whether to save intermediate objects for restart, by default False. - restart_file : str, optional + restart_file : Path to the file storing restart information, by default 'storebe.pk'. - save_file : str, optional - Path to the file storing save information, by default 'storebe.pk'. - nproc : int, optional + nproc : Number of processors for parallel calculations, by default 1. If set to >1, threaded parallel computation is invoked. - ompnum : int, optional + ompnum : Number of OpenMP threads, by default 4. - integral_direct_DF: bool, optional + scratch_dir : + Scratch directory. + integral_direct_DF: If mf._eri is None (i.e. ERIs are not saved in memory using incore_anyway), this flag is used to determine if the ERIs are computed integral-directly using density fitting; by default False. - auxbasis : str, optional + auxbasis : Auxiliary basis for density fitting, by default None (uses default auxiliary basis defined in PySCF). """ - if restart: # Load previous calculation data from restart file with open(restart_file, "rb") as rfile: store_ = pickle.load(rfile) - rfile.close() self.Nocc = store_.Nocc self.hf_veff = store_.hf_veff self.hcore = store_.hcore @@ -165,27 +144,11 @@ def __init__( self.auxbasis = auxbasis # Fragment information from fobj - self.frag_type = fobj.frag_type - self.Nfrag = fobj.Nfrag - self.fsites = fobj.fsites - self.edge = fobj.edge - self.center = fobj.center - self.edge_idx = fobj.edge_idx - self.center_idx = fobj.center_idx - self.centerf_idx = fobj.centerf_idx - self.ebe_weight = fobj.ebe_weight - self.be_type = fobj.be_type - self.mol = fobj.mol + self.fobj = fobj self.ebe_hf = 0.0 self.ebe_tot = 0.0 - # HCI parameters - self.hci_cutoff = hci_cutoff - self.ci_coeff_cutoff = ci_coeff_cutoff - self.select_cutoff = select_cutoff - self.hci_pt = hci_pt - self.mf = mf if not restart: self.mo_energy = mf.mo_energy @@ -196,7 +159,7 @@ def __init__( self.hcore = mf.get_hcore() self.S = mf.get_ovlp() - self.C = numpy.array(mf.mo_coeff) + self.C = array(mf.mo_coeff) self.hf_dm = mf.make_rdm1() self.hf_veff = mf.get_veff() self.hf_etot = mf.e_tot @@ -205,26 +168,16 @@ def __init__( self.cinv = None self.print_ini() - self.Fobjs = [] - self.pot = initialize_pot(self.Nfrag, self.edge_idx) - self.eri_file = eri_file - self.scratch_dir = scratch_dir - - # Set scratch directory - jobid = "" - if settings.CREATE_SCRATCH_DIR: - jobid = os.environ.get("SLURM_JOB_ID", "") - if settings.SCRATCH: - self.scratch_dir = settings.SCRATCH + str(jobid) - os.system("mkdir -p " + self.scratch_dir) - else: - self.scratch_dir = None - if not jobid: - self.eri_file = settings.SCRATCH + eri_file + self.Fobjs: list[Frags] = [] + self.pot = initialize_pot(self.fobj.Nfrag, self.fobj.edge_idx) + + if scratch_dir is None: + self.scratch_dir = WorkDir.from_environment() else: - self.eri_file = self.scratch_dir + "/" + eri_file + self.scratch_dir = scratch_dir + self.eri_file = self.scratch_dir / eri_file - self.frozen_core = False if not fobj.frozen_core else True + self.frozen_core = fobj.frozen_core self.ncore = 0 if not restart: self.E_core = 0 @@ -240,14 +193,14 @@ def __init__( if not restart: self.Nocc -= self.ncore - self.hf_dm = 2.0 * numpy.dot( - self.C[:, self.ncore : self.ncore + self.Nocc], - self.C[:, self.ncore : self.ncore + self.Nocc].T, + self.hf_dm = 2.0 * ( + self.C[:, self.ncore : self.ncore + self.Nocc] + @ self.C[:, self.ncore : self.ncore + self.Nocc].T ) self.C_core = self.C[:, : self.ncore] - self.P_core = numpy.dot(self.C_core, self.C_core.T) + self.P_core = self.C_core @ self.C_core.T self.core_veff = mf.get_veff(dm=self.P_core * 2.0) - self.E_core = numpy.einsum( + self.E_core = einsum( "ji,ji->", 2.0 * self.hcore + self.core_veff, self.P_core ) self.hf_veff -= self.core_veff @@ -272,36 +225,42 @@ def __init__( nosave=True, ) - if save: - # Save intermediate results for restart - store_ = storeBE( - self.Nocc, - self.hf_veff, - self.hcore, - self.S, - self.C, - self.hf_dm, - self.hf_etot, - self.W, - self.lmo_coeff, - self.enuc, - self.E_core, - self.C_core, - self.P_core, - self.core_veff, - self.mo_energy, - ) - - with open(save_file, "wb") as rfile: - pickle.dump(store_, rfile, pickle.HIGHEST_PROTOCOL) - rfile.close() - if not restart: # Initialize fragments and perform initial calculations self.initialize(mf._eri, compute_hf) else: self.initialize(None, compute_hf, restart=True) + def save(self, save_file: PathLike = "storebe.pk") -> None: + """ + Save intermediate results for restart. + + Parameters + ---------- + save_file : + Path to the file storing restart information, by default 'storebe.pk'. + """ + store_ = storeBE( + self.Nocc, + self.hf_veff, + self.hcore, + self.S, + self.C, + self.hf_dm, + self.hf_etot, + self.W, + self.lmo_coeff, + self.enuc, + self.E_core, + self.C_core, + self.P_core, + self.core_veff, + self.mo_energy, + ) + + with open(save_file, "wb") as rfile: + pickle.dump(store_, rfile, pickle.HIGHEST_PROTOCOL) + def rdm1_fullbasis( self, return_ao=True, @@ -352,20 +311,20 @@ def rdm1_fullbasis( nao = C_mo.shape[0] # Initialize density matrices for atomic orbitals (AO) - rdm1AO = numpy.zeros((nao, nao)) - rdm2AO = numpy.zeros((nao, nao, nao, nao)) + rdm1AO = zeros((nao, nao)) + rdm2AO = zeros((nao, nao, nao, nao)) for fobjs in self.Fobjs: if return_RDM2: # Adjust the one-particle reduced density matrix (RDM1) drdm1 = fobjs.rdm1__.copy() - drdm1[numpy.diag_indices(fobjs.nsocc)] -= 2.0 + drdm1[diag_indices(fobjs.nsocc)] -= 2.0 # Compute the two-particle reduced density matrix (RDM2) and subtract # non-connected component - dm_nc = numpy.einsum( + dm_nc = einsum( "ij,kl->ijkl", drdm1, drdm1, dtype=numpy.float64, optimize=True - ) - 0.5 * numpy.einsum( + ) - 0.5 * einsum( "ij,kl->iklj", drdm1, drdm1, dtype=numpy.float64, optimize=True ) fobjs.rdm2__ -= dm_nc @@ -391,13 +350,13 @@ def rdm1_fullbasis( if not only_rdm1: # Transform RDM2 to AO basis - rdm2s = numpy.einsum( + rdm2s = einsum( "ijkl,pi,qj,rk,sl->pqrs", fobjs.rdm2__, *([fobjs.mo_coeffs] * 4), optimize=True, ) - rdm2_ao = numpy.einsum( + rdm2_ao = einsum( "xi,ijkl,px,qj,rk,sl->pqrs", Pc_, rdm2s, @@ -414,14 +373,14 @@ def rdm1_fullbasis( rdm2AO = (rdm2AO + rdm2AO.T) / 2.0 if return_RDM2: nc_AO = ( - numpy.einsum( + einsum( "ij,kl->ijkl", rdm1AO, rdm1AO, dtype=numpy.float64, optimize=True, ) - - numpy.einsum( + - einsum( "ij,kl->iklj", rdm1AO, rdm1AO, @@ -435,7 +394,7 @@ def rdm1_fullbasis( # Transform RDM2 to the molecular orbital (MO) basis if needed if not return_ao: CmoT_S = self.C.T @ self.S - rdm2MO = numpy.einsum( + rdm2MO = einsum( "ijkl,pi,qj,rk,sl->pqrs", rdm2AO, CmoT_S, @@ -448,7 +407,7 @@ def rdm1_fullbasis( # Transform RDM2 to the localized orbital (LO) basis if needed if return_lo: CloT_S = self.W.T @ self.S - rdm2LO = numpy.einsum( + rdm2LO = einsum( "ijkl,pi,qj,rk,sl->pqrs", rdm2AO, CloT_S, @@ -472,9 +431,9 @@ def rdm1_fullbasis( if return_RDM2 and print_energy: # Compute and print energy contributions - Eh1 = numpy.einsum("ij,ij", self.hcore, rdm1AO, optimize=True) + Eh1 = einsum("ij,ij", self.hcore, rdm1AO, optimize=True) eri = ao2mo.restore(1, self.mf._eri, self.mf.mo_coeff.shape[1]) - E2 = 0.5 * numpy.einsum("pqrs,pqrs", eri, rdm2AO, optimize=True) + E2 = 0.5 * einsum("pqrs,pqrs", eri, rdm2AO, optimize=True) print(flush=True) print("-----------------------------------------------------", flush=True) print(" BE ENERGIES with cumulant-based expression", flush=True) @@ -533,7 +492,7 @@ def compute_energy_full( Returns ------- tuple of numpy.ndarray or None - If `return_rdm` is True, returns a tuple containing the one-particle + If :python:`return_rdm` is True, returns a tuple containing the one-particle and two-particle reduced density matrices (RDM1 and RDM2). Otherwise, returns None. @@ -558,12 +517,8 @@ def compute_energy_full( if return_rdm: # Construct the full RDM2 from RDM1 RDM2_full = ( - numpy.einsum( - "ij,kl->ijkl", rdm1f, rdm1f, dtype=numpy.float64, optimize=True - ) - - numpy.einsum( - "ij,kl->iklj", rdm1f, rdm1f, dtype=numpy.float64, optimize=True - ) + einsum("ij,kl->ijkl", rdm1f, rdm1f, dtype=float64, optimize=True) + - einsum("ij,kl->iklj", rdm1f, rdm1f, dtype=float64, optimize=True) * 0.5 ) @@ -577,33 +532,33 @@ def compute_energy_full( del_gamma = rdm1f - self.hf_dm # Compute the effective potential - veff = scf.hf.get_veff(self.mol, rdm1f, hermi=0) + veff = scf.hf.get_veff(self.fobj.mol, rdm1f, hermi=0) # Compute the one-electron energy - Eh1 = numpy.einsum("ij,ij", self.hcore, rdm1f, optimize=True) + Eh1 = einsum("ij,ij", self.hcore, rdm1f, optimize=True) # Compute the energy due to the effective potential - EVeff = numpy.einsum("ij,ij", veff, rdm1f, optimize=True) + EVeff = einsum("ij,ij", veff, rdm1f, optimize=True) # Compute the change in the one-electron energy - Eh1_dg = numpy.einsum("ij,ij", self.hcore, del_gamma, optimize=True) + Eh1_dg = einsum("ij,ij", self.hcore, del_gamma, optimize=True) # Compute the change in the effective potential energy - Eveff_dg = numpy.einsum("ij,ij", self.hf_veff, del_gamma, optimize=True) + Eveff_dg = einsum("ij,ij", self.hf_veff, del_gamma, optimize=True) # Restore the electron repulsion integrals (ERI) eri = ao2mo.restore(1, self.mf._eri, self.mf.mo_coeff.shape[1]) # Compute the cumulant part of the two-electron energy - EKumul = numpy.einsum("pqrs,pqrs", eri, Kumul, optimize=True) + EKumul = einsum("pqrs,pqrs", eri, Kumul, optimize=True) if not approx_cumulant: # Compute the true two-electron energy if not using approximate cumulant - EKumul_T = numpy.einsum("pqrs,pqrs", eri, Kumul_T, optimize=True) + EKumul_T = einsum("pqrs,pqrs", eri, Kumul_T, optimize=True) if use_full_rdm and return_rdm: # Compute the full two-electron energy using the full RDM2 - E2 = numpy.einsum("pqrs,pqrs", eri, RDM2_full, optimize=True) + E2 = einsum("pqrs,pqrs", eri, RDM2_full, optimize=True) # Compute the approximate BE total energy EKapprox = self.ebe_hf + Eh1_dg + Eveff_dg + EKumul / 2.0 @@ -658,57 +613,59 @@ def compute_energy_full( def optimize( self, - solver="MP2", - method="QN", - only_chem=False, - conv_tol=1.0e-6, - relax_density=False, - J0=None, - nproc=1, - ompnum=4, - max_iter=500, - scratch_dir=None, - trust_region=False, - **solver_kwargs, - ): + solver: str = "MP2", + method: str = "QN", + only_chem: bool = False, + use_cumulant: bool = True, + conv_tol: float = 1.0e-6, + relax_density: bool = False, + J0: Matrix[floating] | None = None, + nproc: int = 1, + ompnum: int = 4, + max_iter: int = 500, + trust_region: bool = False, + solver_args: UserSolverArgs | None = None, + ) -> None: """BE optimization function Interfaces BEOPT to perform bootstrap embedding optimization. Parameters ---------- - solver : str, optional + solver : High-level solver for the fragment, by default 'MP2' - method : str, optional + method : Optimization method, by default 'QN' - only_chem : bool, optional + only_chem : If true, density matching is not performed -- only global chemical potential is optimized, by default False - conv_tol : float, optional + use_cumulant : + Whether to use the cumulant energy expression, by default True. + conv_tol : Convergence tolerance, by default 1.e-6 - relax_density : bool, optional + relax_density : Whether to use relaxed or unrelaxed densities, by default False This option is for using CCSD as solver. Relaxed density here uses Lambda amplitudes, whereas unrelaxed density only uses T amplitudes. c.f. See http://classic.chem.msu.su/cgi-bin/ceilidh.exe/gran/gamess/forum/?C34df668afbHW-7216-1405+00.htm for the distinction between the two - max_iter : int, optional + max_iter : Maximum number of optimization steps, by default 500 - nproc : int + nproc : Total number of processors assigned for the optimization. Defaults to 1. When nproc > 1, Python multithreading is invoked. - ompnum : int + ompnum : If nproc > 1, ompnum sets the number of cores for OpenMP parallelization. Defaults to 4 - J0 : list of list of float + J0 : Initial Jacobian. - trust_region : bool, optional + trust_region : Use trust-region based QN optimization, by default False """ # Check if only chemical potential optimization is required if not only_chem: pot = self.pot - if self.be_type == "be1": + if self.fobj.be_type == "be1": raise ValueError( "BE1 only works with chemical potential optimization. " "Set only_chem=True" @@ -722,45 +679,56 @@ def optimize( self.Fobjs, self.Nocc, self.enuc, - hf_veff=self.hf_veff, nproc=nproc, ompnum=ompnum, - scratch_dir=scratch_dir, + scratch_dir=self.scratch_dir, max_space=max_iter, conv_tol=conv_tol, only_chem=only_chem, - hci_cutoff=self.hci_cutoff, - ci_coeff_cutoff=self.ci_coeff_cutoff, + use_cumulant=use_cumulant, relax_density=relax_density, - select_cutoff=self.select_cutoff, - hci_pt=self.hci_pt, solver=solver, ebe_hf=self.ebe_hf, - **solver_kwargs, + solver_args=solver_args, ) if method == "QN": # Prepare the initial Jacobian matrix if only_chem: - J0 = [[0.0]] + J0 = array([[0.0]]) J0 = self.get_be_error_jacobian(jac_solver="HF") - J0 = [[J0[-1, -1]]] + J0 = J0[-1:, -1:] else: J0 = self.get_be_error_jacobian(jac_solver="HF") # Perform the optimization be_.optimize(method, J0=J0, trust_region=trust_region) - self.ebe_tot = self.ebe_hf + be_.Ebe[0] + # Print the energy components - print_energy( - be_.Ebe[0], be_.Ebe[1][1], be_.Ebe[1][0] + be_.Ebe[1][2], self.ebe_hf - ) + if use_cumulant: + self.ebe_tot = be_.Ebe[0] + self.ebe_hf + print_energy_cumulant( + be_.Ebe[0], + be_.Ebe[1][1], + be_.Ebe[1][0] + be_.Ebe[1][2], + self.ebe_hf, + ) + else: + self.ebe_tot = be_.Ebe[0] + self.enuc + print_energy_noncumulant( + be_.Ebe[0], + be_.Ebe[1][0], + be_.Ebe[1][2], + be_.Ebe[1][1], + self.ebe_hf, + self.enuc, + ) else: raise ValueError("This optimization method for BE is not supported") @copy_docstring(_ext_get_be_error_jacobian) - def get_be_error_jacobian(self, jac_solver="HF"): - return _ext_get_be_error_jacobian(self.Nfrag, self.Fobjs, jac_solver) + def get_be_error_jacobian(self, jac_solver: str = "HF") -> Matrix[floating]: + return _ext_get_be_error_jacobian(self.fobj.Nfrag, self.Fobjs, jac_solver) def print_ini(self): """ @@ -778,11 +746,11 @@ def print_ini(self): print(flush=True) print(" MOLECULAR BOOTSTRAP EMBEDDING", flush=True) - print(" BEn = ", self.be_type, flush=True) + print(" BEn = ", self.fobj.be_type, flush=True) print("-----------------------------------------------------------", flush=True) print(flush=True) - def initialize(self, eri_, compute_hf, restart=False): + def initialize(self, eri_, compute_hf, restart=False) -> None: """ Initialize the Bootstrap Embedding calculation. @@ -801,23 +769,23 @@ def initialize(self, eri_, compute_hf, restart=False): # Create a file to store ERIs if not restart: file_eri = h5py.File(self.eri_file, "w") - lentmp = len(self.edge_idx) - for I in range(self.Nfrag): + lentmp = len(self.fobj.edge_idx) + for I in range(self.fobj.Nfrag): if lentmp: fobjs_ = Frags( - self.fsites[I], + self.fobj.fsites[I], I, - edge=self.edge[I], + edge=self.fobj.edge[I], eri_file=self.eri_file, - center=self.center[I], - edge_idx=self.edge_idx[I], - center_idx=self.center_idx[I], - efac=self.ebe_weight[I], - centerf_idx=self.centerf_idx[I], + center=self.fobj.center[I], + edge_idx=self.fobj.edge_idx[I], + center_idx=self.fobj.center_idx[I], + efac=self.fobj.ebe_weight[I], + centerf_idx=self.fobj.centerf_idx[I], ) else: fobjs_ = Frags( - self.fsites[I], + self.fobj.fsites[I], I, edge=[], center=[], @@ -825,7 +793,7 @@ def initialize(self, eri_, compute_hf, restart=False): edge_idx=[], center_idx=[], centerf_idx=[], - efac=self.ebe_weight[I], + efac=self.fobj.ebe_weight[I], ) fobjs_.sd(self.W, self.lmo_coeff, self.Nocc) @@ -849,13 +817,13 @@ def initialize(self, eri_, compute_hf, restart=False): if ( eri_ is not None ): # incore ao2mo using saved eri from mean-field calculation - for I in range(self.Nfrag): + for I in range(self.fobj.Nfrag): eri = ao2mo.incore.full(eri_, self.Fobjs[I].TA, compact=True) file_eri.create_dataset(self.Fobjs[I].dname, data=eri) elif hasattr(self.mf, "with_df") and self.mf.with_df is not None: # pyscf.ao2mo uses DF object in an outcore fashion using (ij|P) # in pyscf temp directory - for I in range(self.Nfrag): + for I in range(self.fobj.Nfrag): eri = self.mf.with_df.ao2mo(self.Fobjs[I].TA, compact=True) file_eri.create_dataset(self.Fobjs[I].dname, data=eri) else: @@ -869,13 +837,13 @@ def initialize(self, eri_, compute_hf, restart=False): else: # Calculate ERIs on-the-fly to generate fragment ERIs # TODO: Future feature to be implemented # NOTE: Ideally, we want AO shell pair screening for this. - return NotImplementedError + raise NotImplementedError else: eri = None for fobjs_ in self.Fobjs: # Process each fragment - eri = numpy.array(file_eri.get(fobjs_.dname)) + eri = array(file_eri.get(fobjs_.dname)) _ = fobjs_.get_nsocc(self.S, self.C, self.Nocc, ncore=self.ncore) fobjs_.cons_h1(self.hcore) @@ -885,15 +853,12 @@ def initialize(self, eri_, compute_hf, restart=False): fobjs_.cons_fock(self.hf_veff, self.S, self.hf_dm, eri_=eri) - fobjs_.heff = numpy.zeros_like(fobjs_.h1) + fobjs_.heff = zeros_like(fobjs_.h1) fobjs_.scf(fs=True, eri=eri) - fobjs_.dm0 = ( - numpy.dot( - fobjs_._mo_coeffs[:, : fobjs_.nsocc], - fobjs_._mo_coeffs[:, : fobjs_.nsocc].conj().T, - ) - * 2.0 + fobjs_.dm0 = 2.0 * ( + fobjs_._mo_coeffs[:, : fobjs_.nsocc] + @ fobjs_._mo_coeffs[:, : fobjs_.nsocc].conj().T ) if compute_hf: @@ -922,36 +887,28 @@ def initialize(self, eri_, compute_hf, restart=False): def oneshot( self, - solver="MP2", - nproc=1, - ompnum=4, - calc_frag_energy=False, - clean_eri=False, - scratch_dir=None, - **solver_kwargs, - ): + solver: str = "MP2", + use_cumulant: bool = True, + nproc: int = 1, + ompnum: int = 4, + solver_args: UserSolverArgs | None = None, + ) -> None: """ Perform a one-shot bootstrap embedding calculation. Parameters ---------- - solver : str, optional + solver : High-level quantum chemistry method, by default 'MP2'. 'CCSD', 'FCI', and variants of selected CI are supported. - nproc : int, optional + use_cumulant : + Whether to use the cumulant energy expression, by default True. + nproc : Number of processors for parallel calculations, by default 1. If set to >1, multi-threaded parallel computation is invoked. - ompnum : int, optional + ompnum : Number of OpenMP threads, by default 4. - calc_frag_energy : bool, optional - Whether to calculate fragment energies, by default False. - clean_eri : bool, optional - Whether to clean up ERI files after calculation, by default False. """ - self.scratch_dir = scratch_dir - self.solver_kwargs = solver_kwargs - - print("Calculating Energy by Fragment? ", calc_frag_energy) if nproc == 1: rets = be_func( None, @@ -959,16 +916,12 @@ def oneshot( self.Nocc, solver, self.enuc, - hf_veff=self.hf_veff, - hci_cutoff=self.hci_cutoff, - ci_coeff_cutoff=self.ci_coeff_cutoff, - select_cutoff=self.select_cutoff, nproc=ompnum, - frag_energy=calc_frag_energy, - ereturn=True, eeval=True, scratch_dir=self.scratch_dir, - **self.solver_kwargs, + solver_args=solver_args, + use_cumulant=use_cumulant, + return_vec=False, ) else: rets = be_func_parallel( @@ -977,17 +930,13 @@ def oneshot( self.Nocc, solver, self.enuc, - hf_veff=self.hf_veff, - hci_cutoff=self.hci_cutoff, - ci_coeff_cutoff=self.ci_coeff_cutoff, - select_cutoff=self.select_cutoff, - ereturn=True, eeval=True, - frag_energy=calc_frag_energy, nproc=nproc, ompnum=ompnum, scratch_dir=self.scratch_dir, - **self.solver_kwargs, + solver_args=solver_args, + use_cumulant=use_cumulant, + return_vec=False, ) print("-----------------------------------------------------", flush=True) @@ -995,35 +944,18 @@ def oneshot( print(" Solver : ", solver, flush=True) print("-----------------------------------------------------", flush=True) print(flush=True) - if calc_frag_energy: - print( - "Final Tr(F del g) is : {:>12.8f} Ha".format( - rets[1][0] + rets[1][2] - ), - flush=True, - ) - print( - "Final Tr(V K_approx) is : {:>12.8f} Ha".format(rets[1][1]), - flush=True, - ) - print( - "Final e_corr is : {:>12.8f} Ha".format(rets[0]), - flush=True, + if use_cumulant: + print_energy_cumulant( + rets[0], rets[1][1], rets[1][0] + rets[1][2], self.ebe_hf ) - self.ebe_tot = rets[0] + else: + print_energy_noncumulant( + rets[0], rets[1][0], rets[1][2], rets[1][1], self.ebe_hf, self.enuc + ) + self.ebe_tot = rets[0] + self.enuc - if not calc_frag_energy: - self.compute_energy_full(approx_cumulant=True, return_rdm=False) - - if clean_eri: - try: - os.remove(self.eri_file) - os.rmdir(self.scratch_dir) - except (FileNotFoundError, TypeError): - print("Scratch directory not removed") - - def update_fock(self, heff=None): + def update_fock(self, heff: list[Matrix[floating]] | None = None) -> None: """ Update the Fock matrix for each fragment with the effective Hamiltonian. @@ -1036,10 +968,10 @@ def update_fock(self, heff=None): for fobj in self.Fobjs: fobj.fock += fobj.heff else: - for idx, fobj in self.Fobjs: + for idx, fobj in enumerate(self.Fobjs): fobj.fock += heff[idx] - def write_heff(self, heff_file="bepotfile.h5"): + def write_heff(self, heff_file: str = "bepotfile.h5") -> None: """ Write the effective Hamiltonian to a file. @@ -1048,11 +980,10 @@ def write_heff(self, heff_file="bepotfile.h5"): heff_file : str, optional Path to the file to store effective Hamiltonian, by default 'bepotfile.h5'. """ - filepot = h5py.File(heff_file, "w") - for fobj in self.Fobjs: - print(fobj.heff.shape, fobj.dname, flush=True) - filepot.create_dataset(fobj.dname, data=fobj.heff) - filepot.close() + with h5py.File(heff_file, "w") as filepot: + for fobj in self.Fobjs: + print(fobj.heff.shape, fobj.dname, flush=True) + filepot.create_dataset(fobj.dname, data=fobj.heff) def read_heff(self, heff_file="bepotfile.h5"): """ @@ -1063,10 +994,9 @@ def read_heff(self, heff_file="bepotfile.h5"): heff_file : str, optional Path to the file storing effective Hamiltonian, by default 'bepotfile.h5'. """ - filepot = h5py.File(heff_file, "r") - for fobj in self.Fobjs: - fobj.heff = filepot.get(fobj.dname) - filepot.close() + with h5py.File(heff_file, "r") as filepot: + for fobj in self.Fobjs: + fobj.heff = filepot.get(fobj.dname) def initialize_pot(Nfrag, edge_idx): @@ -1074,7 +1004,7 @@ def initialize_pot(Nfrag, edge_idx): Initialize the potential array for bootstrap embedding. This function initializes a potential array for a given number of fragments - (`Nfrag`) and their corresponding edge indices (`edge_idx`). + (:python:`Nfrag`) and their corresponding edge indices (:python:`edge_idx`). The potential array is initialized with zeros for each pair of edge site indices within each fragment, followed by an additional zero for the global chemical potential. diff --git a/src/quemb/molbe/misc.py b/src/quemb/molbe/misc.py index d8ec9cc3..aad0eefc 100644 --- a/src/quemb/molbe/misc.py +++ b/src/quemb/molbe/misc.py @@ -4,7 +4,7 @@ import time import h5py -import numpy +from numpy import einsum, ix_, loadtxt from pyscf import ao2mo, df, gto, qmmm, scf from pyscf.lib import chkfile from pyscf.tools import fcidump @@ -74,7 +74,7 @@ def libint2pyscf( raise ValueError("Input core Hamiltonian file does not exist") mol = gto.M(atom=xyzfile, basis=basis, spin=spin, charge=charge) - hcore_libint = numpy.loadtxt(hcore, skiprows=hcore_skiprows) + hcore_libint = loadtxt(hcore, skiprows=hcore_skiprows) libint2pyscf = [] for labelidx, label in enumerate(mol.ao_labels()): @@ -90,7 +90,7 @@ def libint2pyscf( elif "z" in label.split()[2]: libint2pyscf.append(labelidx - 1) - hcore_pyscf = hcore_libint[numpy.ix_(libint2pyscf, libint2pyscf)] + hcore_pyscf = hcore_libint[ix_(libint2pyscf, libint2pyscf)] mol.incore_anyway = True if use_df: @@ -122,19 +122,18 @@ def be2fcidump(be_obj, fcidump_prefix, basis): """ for fidx, frag in enumerate(be_obj.Fobjs): # Read in eri - read = h5py.File(frag.eri_file, "r") - eri = read[frag.dname][()] # 2e in embedding basis - read.close() + with h5py.File(frag.eri_file, "r") as read: + eri = read[frag.dname][()] # 2e in embedding basis eri = ao2mo.restore(1, eri, frag.nao) if basis == "embedding": h1e = frag.fock h2e = eri elif basis == "fragment_mo": frag.scf() # make sure that we have mo coefficients - h1e = numpy.einsum( + h1e = einsum( "ij,ia,jb->ab", frag.fock, frag.mo_coeffs, frag.mo_coeffs, optimize=True ) - h2e = numpy.einsum( + h2e = einsum( "ijkl,ia,jb,kc,ld->abcd", eri, frag.mo_coeffs, @@ -173,19 +172,18 @@ def ube2fcidump(be_obj, fcidump_prefix, basis): """ for fidx, frag in enumerate(be_obj.Fobjs_a): # Read in eri - read = h5py.File(frag.eri_file, "r") - eri = read[frag.dname][()] # 2e in embedding basis - read.close() + with h5py.File(frag.eri_file, "r") as read: + eri = read[frag.dname][()] # 2e in embedding basis eri = ao2mo.restore(1, eri, frag.nao) if basis == "embedding": h1e = frag.fock h2e = eri elif basis == "fragment_mo": frag.scf() # make sure that we have mo coefficients - h1e = numpy.einsum( + h1e = einsum( "ij,ia,jb->ab", frag.fock, frag.mo_coeffs, frag.mo_coeffs, optimize=True ) - h2e = numpy.einsum( + h2e = einsum( "ijkl,ia,jb,kc,ld->abcd", eri, frag.mo_coeffs, @@ -208,19 +206,18 @@ def ube2fcidump(be_obj, fcidump_prefix, basis): for fidx, frag in enumerate(be_obj.Fobjs_b): # Read in eri - read = h5py.File(frag.eri_file, "r") - eri = read[frag.dname][()] # 2e in embedding basis - read.close() + with h5py.File(frag.eri_file, "r") as read: + eri = read[frag.dname][()] # 2e in embedding basis eri = ao2mo.restore(1, eri, frag.nao) if basis == "embedding": h1e = frag.fock h2e = eri elif basis == "fragment_mo": frag.scf() # make sure that we have mo coefficients - h1e = numpy.einsum( + h1e = einsum( "ij,ia,jb->ab", frag.fock, frag.mo_coeffs, frag.mo_coeffs, optimize=True ) - h2e = numpy.einsum( + h2e = einsum( "ijkl,ia,jb,kc,ld->abcd", eri, frag.mo_coeffs, @@ -314,7 +311,7 @@ def be2puffin( By default None ecp : str, optional specify the ECP for any atoms, accompanying the basis set - syntax; for example `{'Na': 'bfd-pp', 'Ru': 'bfd-pp'}` + syntax; for example :python:`{'Na': 'bfd-pp', 'Ru': 'bfd-pp'}` By default None """ # The following imports have to happen here to avoid @@ -346,25 +343,20 @@ def be2puffin( elif "z" in label.split()[2]: libint2pyscf.append(labelidx - 1) - hcore_pyscf = hcore[numpy.ix_(libint2pyscf, libint2pyscf)] + hcore_pyscf = hcore[ix_(libint2pyscf, libint2pyscf)] else: # Input hcore is in PySCF format hcore_pyscf = hcore if jk is not None: jk_pyscf = ( - jk[0][ - numpy.ix_(libint2pyscf, libint2pyscf, libint2pyscf, libint2pyscf) - ], - jk[1][ - numpy.ix_(libint2pyscf, libint2pyscf, libint2pyscf, libint2pyscf) - ], + jk[0][ix_(libint2pyscf, libint2pyscf, libint2pyscf, libint2pyscf)], + jk[1][ix_(libint2pyscf, libint2pyscf, libint2pyscf, libint2pyscf)], ) mol.incore_anyway = True if unrestricted: if use_df and jk is None: - print("UHF and df are incompatible: use_df = False") - use_df = False + raise ValueError("UHF and df are incompatible: use_df = False") if hcore is None: if pts_and_charges: print( @@ -396,12 +388,11 @@ def be2puffin( mf = qmmm.mm_charge( mf1, pts_and_charges[0], pts_and_charges[1], unit="bohr" ).newton() - print( - "Setting use_df to false and jk to none: have not tested DF and " - "QM/MM from point charges at the same time" - ) - use_df = False - jk = None + if use_df or jk is not None: + raise ValueError( + "Setting use_df to false and jk to none: have not tested DF " + "and QM/MM from point charges at the same time" + ) elif use_df and jk is None: mf = scf.RHF(mol).density_fit(auxbasis=df_aux_basis) else: @@ -466,13 +457,11 @@ def be2puffin( # Run oneshot embedding and return system energy - mybe.oneshot( - solver=solver, nproc=nproc, ompnum=ompnum, calc_frag_energy=True, clean_eri=True - ) + mybe.oneshot(solver=solver, nproc=nproc, ompnum=ompnum) return mybe.ebe_tot -def print_energy(ecorr, e_V_Kapprox, e_F_dg, e_hf): +def print_energy_cumulant(ecorr, e_V_Kapprox, e_F_dg, e_hf): # Print energy results print("-----------------------------------------------------", flush=True) print(" BE ENERGIES with cumulant-based expression", flush=True) @@ -481,9 +470,27 @@ def print_energy(ecorr, e_V_Kapprox, e_F_dg, e_hf): print(" E_BE = E_HF + Tr(F del g) + Tr(V K_approx)", flush=True) print(" E_HF : {:>14.8f} Ha".format(e_hf), flush=True) print(" Tr(F del g) : {:>14.8f} Ha".format(e_F_dg), flush=True) - print(" Tr(V K_aprrox) : {:>14.8f} Ha".format(e_V_Kapprox), flush=True) + print(" Tr(V K_approx) : {:>14.8f} Ha".format(e_V_Kapprox), flush=True) print(" E_BE : {:>14.8f} Ha".format(ecorr + e_hf), flush=True) print(" Ecorr BE : {:>14.8f} Ha".format(ecorr), flush=True) print("-----------------------------------------------------", flush=True) print(flush=True) + + +def print_energy_noncumulant(be_tot, e1, ec, e2, e_hf, e_nuc): + # Print energy results + print("-----------------------------------------------------", flush=True) + print(" BE ENERGIES with non-cumulant expression", flush=True) + print("-----------------------------------------------------", flush=True) + print(" E_BE = E_1 + E_C + E_2 + E_nuc", flush=True) + print(" E_HF : {:>14.8f} Ha".format(e_hf), flush=True) + print(" E_Nuc : {:>14.8f} Ha".format(e_nuc), flush=True) + print(" E_BE total : {:>14.8f} Ha".format(be_tot + e_nuc), flush=True) + print(" E_1 : {:>14.8f} Ha".format(e1), flush=True) + print(" E_C : {:>14.8f} Ha".format(ec), flush=True) + print(" E_2 : {:>14.8f} Ha".format(e2), flush=True) + print(" Ecorr BE : {:>14.8f} Ha".format(be_tot + e_nuc - e_hf), flush=True) + print("-----------------------------------------------------", flush=True) + + print(flush=True) diff --git a/src/quemb/molbe/_opt.py b/src/quemb/molbe/opt.py similarity index 70% rename from src/quemb/molbe/_opt.py rename to src/quemb/molbe/opt.py index 47c3df83..cfda6f99 100644 --- a/src/quemb/molbe/_opt.py +++ b/src/quemb/molbe/opt.py @@ -1,13 +1,19 @@ # Author(s): Oinam Romesh Meitei -import numpy +from attrs import Factory, define +from numpy import array, float64 +from quemb.kbe.pfrag import Frags as pFrags from quemb.molbe.be_parallel import be_func_parallel -from quemb.molbe.solver import be_func +from quemb.molbe.pfrag import Frags +from quemb.molbe.solver import UserSolverArgs, be_func from quemb.shared.external.optqn import FrankQN +from quemb.shared.manage_scratch import WorkDir +from quemb.shared.typing import Matrix, Vector +@define class BEOPT: """Perform BE optimization. @@ -18,86 +24,63 @@ class BEOPT: Parameters ---------- - pot : list + pot : List of initial BE potentials. The last element is for the global chemical potential. - Fobjs : quemb.molbe.fragment.fragpart + Fobjs : Fragment object - Nocc : int + Nocc : No. of occupied orbitals for the full system. - enuc : float + enuc : Nuclear component of the energy. - solver : str + scratch_dir : + Scratch directory + solver : High-level solver in bootstrap embedding. 'MP2', 'CCSD', 'FCI' are supported. Selected CI versions, 'HCI', 'SHCI', & 'SCI' are also supported. Defaults to 'MP2' - only_chem : bool + only_chem : Whether to perform chemical potential optimization only. Refer to bootstrap embedding literatures. - nproc : int + nproc : Total number of processors assigned for the optimization. Defaults to 1. When nproc > 1, Python multithreading is invoked. - ompnum : int + ompnum : If nproc > 1, ompnum sets the number of cores for OpenMP parallelization. Defaults to 4 - max_space : int + max_space : Maximum number of bootstrap optimizaiton steps, after which the optimization is called converged. - conv_tol : float + conv_tol : Convergence criteria for optimization. Defaults to 1e-6 - ebe_hf : float + ebe_hf : Hartree-Fock energy. Defaults to 0.0 """ - def __init__( - self, - pot, - Fobjs, - Nocc, - enuc, - solver="MP2", - nproc=1, - ompnum=4, - only_chem=False, - hf_veff=None, - hci_pt=False, - hci_cutoff=0.001, - ci_coeff_cutoff=None, - select_cutoff=None, - max_space=500, - conv_tol=1.0e-6, - relax_density=False, - ebe_hf=0.0, - scratch_dir=None, - **solver_kwargs, - ): - # Initialize instance attributes - self.ebe_hf = ebe_hf - self.hf_veff = hf_veff - self.pot = pot - self.Fobjs = Fobjs - self.Nocc = Nocc - self.enuc = enuc - self.solver = solver - self.iter = 0 - self.err = 0.0 - self.Ebe = 0.0 - self.max_space = max_space - self.nproc = nproc - self.ompnum = ompnum - self.only_chem = only_chem - self.conv_tol = conv_tol - self.relax_density = relax_density - # HCI parameters - self.hci_cutoff = hci_cutoff - self.ci_coeff_cutoff = ci_coeff_cutoff - self.select_cutoff = select_cutoff - self.hci_pt = hci_pt - self.solver_kwargs = solver_kwargs - self.scratch_dir = scratch_dir - - def objfunc(self, xk): + pot: list[float] + Fobjs: list[Frags] | list[pFrags] + Nocc: int + enuc: float + scratch_dir: WorkDir + solver: str = "MP2" + nproc: int = 1 + ompnum: int = 4 + only_chem: bool = False + use_cumulant: bool = True + + max_space: int = 500 + conv_tol: float = 1.0e-6 + relax_density: bool = False + ebe_hf: float = 0.0 + + iter: int = 0 + err: float = 0.0 + Ebe: Matrix[float64] = Factory(lambda: array([[0.0]])) + + solver_args: UserSolverArgs | None = None + + def objfunc(self, xk: list[float]) -> Vector[float64]: """ Computes error vectors, RMS error, and BE energies. @@ -106,7 +89,7 @@ def objfunc(self, xk): Parameters ---------- - xk : list + xk : Current potentials in the BE optimization. Returns @@ -123,19 +106,14 @@ def objfunc(self, xk): self.Nocc, self.solver, self.enuc, - eeval=True, - return_vec=True, - hf_veff=self.hf_veff, only_chem=self.only_chem, - hci_cutoff=self.hci_cutoff, nproc=self.ompnum, relax_density=self.relax_density, - ci_coeff_cutoff=self.ci_coeff_cutoff, - select_cutoff=self.select_cutoff, - hci_pt=self.hci_pt, - ebe_hf=self.ebe_hf, scratch_dir=self.scratch_dir, - **self.solver_kwargs, + solver_args=self.solver_args, + use_cumulant=self.use_cumulant, + eeval=True, + return_vec=True, ) else: err_, errvec_, ebe_ = be_func_parallel( @@ -144,19 +122,15 @@ def objfunc(self, xk): self.Nocc, self.solver, self.enuc, - eeval=True, - return_vec=True, - hf_veff=self.hf_veff, + only_chem=self.only_chem, nproc=self.nproc, ompnum=self.ompnum, - only_chem=self.only_chem, - hci_cutoff=self.hci_cutoff, relax_density=self.relax_density, - ci_coeff_cutoff=self.ci_coeff_cutoff, - select_cutoff=self.select_cutoff, - ebe_hf=self.ebe_hf, scratch_dir=self.scratch_dir, - **self.solver_kwargs, + solver_args=self.solver_args, + use_cumulant=self.use_cumulant, + eeval=True, + return_vec=True, ) # Update error and BE energy @@ -183,7 +157,6 @@ def optimize(self, method, J0=None, trust_region=False): print(" Chemical Potential Optimization", flush=True) print("-----------------------------------------------------", flush=True) print(flush=True) - if method == "QN": print("-- In iter ", self.iter, flush=True) @@ -198,7 +171,7 @@ def optimize(self, method, J0=None, trust_region=False): # Initialize the Quasi-Newton optimizer optQN = FrankQN( - self.objfunc, numpy.array(self.pot), f0, J0, max_space=self.max_space + self.objfunc, array(self.pot), f0, J0, max_space=self.max_space ) if self.err < self.conv_tol: diff --git a/src/quemb/molbe/pfrag.py b/src/quemb/molbe/pfrag.py index 62c19de0..3d6767bb 100644 --- a/src/quemb/molbe/pfrag.py +++ b/src/quemb/molbe/pfrag.py @@ -1,12 +1,23 @@ # Author(s): Oinam Romesh Meitei import h5py -import numpy +import numpy as np import scipy.linalg -from numpy.linalg import multi_dot +from numpy import ( + argsort, + array, + diag_indices, + einsum, + eye, + outer, + trace, + tril_indices, + zeros, + zeros_like, +) +from numpy.linalg import eigh, multi_dot from quemb.molbe.helper import get_eri, get_scfObj, get_veff -from quemb.molbe.solver import schmidt_decomposition class Frags: @@ -30,7 +41,7 @@ def __init__( centerf_idx=None, unrestricted=False, ): - """Constructor function for `Frags` class. + """Constructor function for :python:`Frags` class. Parameters ---------- @@ -48,7 +59,7 @@ def __init__( list of lists of indices for edge site AOs within the fragment, by default None center_idx : list, optional - list of lists of indices within the fragment specified in `center` + list of lists of indices within the fragment specified in :python:`center` that points to the edge site AOs , by default None efac : list, optional weight used for energy contributions, by default None @@ -137,7 +148,7 @@ def sd(self, lao, lmo, nocc, norb=None, return_orb_count=False): else: TA = schmidt_decomposition(lmo, nocc, self.fsites) self.C_lo_eo = TA - TA = numpy.dot(lao, TA) + TA = lao @ TA self.nao = TA.shape[1] self.TA = TA if return_orb_count: @@ -177,8 +188,9 @@ def cons_fock(self, hf_veff, S, dm, eri_=None): self.dname, self.TA.shape[1], ignore_symm=True, eri_file=self.eri_file ) - veff_ = get_veff(eri_, dm, S, self.TA, hf_veff) + veff_, veff0 = get_veff(eri_, dm, S, self.TA, hf_veff) self.veff = veff_.real + self.veff0 = veff0 self.fock = self.h1 + veff_.real def get_nsocc(self, S, C, nocc, ncore=0): @@ -202,9 +214,9 @@ def get_nsocc(self, S, C, nocc, ncore=0): Projected density matrix. """ C_ = multi_dot((self.TA.T, S, C[:, ncore : ncore + nocc])) - P_ = numpy.dot(C_, C_.T) - nsocc_ = numpy.trace(P_) - nsocc = int(numpy.round(nsocc_)) + P_ = C_ @ C_.T + nsocc_ = trace(P_) + nsocc = int(round(nsocc_)) try: mo_coeffs = scipy.linalg.svd(C_)[0] except scipy.linalg.LinAlgError: @@ -251,12 +263,9 @@ def scf( eri = get_eri(dname, self.nao, eri_file=self.eri_file) if dm0 is None: - dm0 = ( - numpy.dot( - self._mo_coeffs[:, : self.nsocc], - self._mo_coeffs[:, : self.nsocc].conj().T, - ) - * 2.0 + dm0 = 2.0 * ( + self._mo_coeffs[:, : self.nsocc] + @ self._mo_coeffs[:, : self.nsocc].conj().T ) mf_ = get_scfObj(self.fock + heff, eri, self.nsocc, dm0=dm0) @@ -269,7 +278,7 @@ def scf( def update_heff(self, u, cout=None, only_chem=False): """Update the effective Hamiltonian for the fragment.""" - heff_ = numpy.zeros_like(self.h1) + heff_ = zeros_like(self.h1) if cout is None: cout = self.udim @@ -317,22 +326,18 @@ def update_ebe_hf( mo_coeffs = self._mo_coeffs if rdm_hf is None: - rdm_hf = numpy.dot( - mo_coeffs[:, : self.nsocc], mo_coeffs[:, : self.nsocc].conj().T - ) + rdm_hf = mo_coeffs[:, : self.nsocc] @ mo_coeffs[:, : self.nsocc].conj().T unrestricted_fac = 1.0 if unrestricted else 2.0 - e1 = unrestricted_fac * numpy.einsum( + e1 = unrestricted_fac * einsum( "ij,ij->i", self.h1[: self.nfsites], rdm_hf[: self.nfsites] ) ec = ( 0.5 * unrestricted_fac - * numpy.einsum( - "ij,ij->i", self.veff[: self.nfsites], rdm_hf[: self.nfsites] - ) + * einsum("ij,ij->i", self.veff[: self.nfsites], rdm_hf[: self.nfsites]) ) if self.TA.ndim == 3: @@ -340,22 +345,20 @@ def update_ebe_hf( else: jmax = self.TA.shape[1] if eri is None: - r = h5py.File(self.eri_file, "r") - if isinstance(self.dname, list): - eri = [r[self.dname[0]][()], r[self.dname[1]][()]] - else: - eri = r[self.dname][()] - - r.close() + with h5py.File(self.eri_file, "r") as r: + if isinstance(self.dname, list): + eri = [r[self.dname[0]][()], r[self.dname[1]][()]] + else: + eri = r[self.dname][()] - e2 = numpy.zeros_like(e1) + e2 = zeros_like(e1) for i in range(self.nfsites): for j in range(jmax): ij = i * (i + 1) // 2 + j if i > j else j * (j + 1) // 2 + i - Gij = (2.0 * rdm_hf[i, j] * rdm_hf - numpy.outer(rdm_hf[i], rdm_hf[j]))[ + Gij = (2.0 * rdm_hf[i, j] * rdm_hf - outer(rdm_hf[i], rdm_hf[j]))[ :jmax, :jmax ] - Gij[numpy.diag_indices(jmax)] *= 0.5 + Gij[diag_indices(jmax)] *= 0.5 Gij += Gij.T if ( unrestricted @@ -363,13 +366,11 @@ def update_ebe_hf( e2[i] += ( 0.5 * unrestricted_fac - * Gij[numpy.tril_indices(jmax)] + * Gij[tril_indices(jmax)] @ eri[spin_ind][ij] ) else: - e2[i] += ( - 0.5 * unrestricted_fac * Gij[numpy.tril_indices(jmax)] @ eri[ij] - ) + e2[i] += 0.5 * unrestricted_fac * Gij[tril_indices(jmax)] @ eri[ij] e_ = e1 + e2 + ec etmp = 0.0 @@ -387,3 +388,99 @@ def update_ebe_hf( return (e_h1, e_coul, e1 + e2 + ec) else: return None + + +def schmidt_decomposition( + mo_coeff, nocc, Frag_sites, cinv=None, rdm=None, norb=None, return_orb_count=False +): + """ + Perform Schmidt decomposition on the molecular orbital coefficients. + + This function decomposes the molecular orbitals into fragment and environment parts + using the Schmidt decomposition method. It computes the transformation matrix (TA) + which includes both the fragment orbitals and the entangled bath. + + Parameters + ---------- + mo_coeff : numpy.ndarray + Molecular orbital coefficients. + nocc : int + Number of occupied orbitals. + Frag_sites : list of int + List of fragment sites (indices). + cinv : numpy.ndarray, optional + Inverse of the transformation matrix. Defaults to None. + rdm : numpy.ndarray, optional + Reduced density matrix. If not provided, it will be computed from the molecular + orbitals. Defaults to None. + norb : int, optional + Specifies number of bath orbitals. Used for UBE to make alpha and beta + spaces the same size. Defaults to None + return_orb_count : bool, optional + Return more information about the number of orbitals. Used in UBE. + Defaults to False + + Returns + ------- + numpy.ndarray + Transformation matrix (TA) including both fragment and entangled bath orbitals. + if return_orb_count: + numpy.ndarray, int, int + returns TA (above), number of orbitals in the fragment space, and number of + orbitals in bath space + """ + # Threshold for eigenvalue significance + thres = 1.0e-10 + + # Compute the reduced density matrix (RDM) if not provided + if mo_coeff is not None: + C = mo_coeff[:, :nocc] + if rdm is None: + Dhf = C @ C.T + if cinv is not None: + Dhf = multi_dot((cinv, Dhf, cinv.conj().T)) + else: + Dhf = rdm + + # Total number of sites + Tot_sites = Dhf.shape[0] + + # Identify environment sites (indices not in Frag_sites) + Env_sites1 = array([i for i in range(Tot_sites) if i not in Frag_sites]) + Env_sites = array([[i] for i in range(Tot_sites) if i not in Frag_sites]) + Frag_sites1 = array([[i] for i in Frag_sites]) + + # Compute the environment part of the density matrix + Denv = Dhf[Env_sites, Env_sites.T] + + # Perform eigenvalue decomposition on the environment density matrix + Eval, Evec = eigh(Denv) + + # Identify significant environment orbitals based on eigenvalue threshold + Bidx = [] + + # Set the number of orbitals to be taken from the environment orbitals + # Based on an eigenvalue threshold ordering + if norb is not None: + n_frag_ind = len(Frag_sites1) + n_bath_ind = norb - n_frag_ind + ind_sort = argsort(np.abs(Eval)) + first_el = [x for x in ind_sort if x < 1.0 - thres][-1 * n_bath_ind] + for i in range(len(Eval)): + if np.abs(Eval[i]) >= first_el: + Bidx.append(i) + else: + for i in range(len(Eval)): + if thres < np.abs(Eval[i]) < 1.0 - thres: + Bidx.append(i) + + # Initialize the transformation matrix (TA) + TA = zeros([Tot_sites, len(Frag_sites) + len(Bidx)]) + TA[Frag_sites, : len(Frag_sites)] = eye(len(Frag_sites)) # Fragment part + TA[Env_sites1, len(Frag_sites) :] = Evec[:, Bidx] # Environment part + + if return_orb_count: + # return TA, norbs_frag, norbs_bath + return TA, Frag_sites1.shape[0], len(Bidx) + else: + return TA diff --git a/src/quemb/molbe/solver.py b/src/quemb/molbe/solver.py index 2201706a..636675c2 100644 --- a/src/quemb/molbe/solver.py +++ b/src/quemb/molbe/solver.py @@ -1,14 +1,29 @@ # Author(s): Oinam Romesh Meitei, Leah Weisburn, Shaun Weatherly import os - -import numpy +from abc import ABC +from typing import Final + +from attrs import Factory, define, field +from numpy import ( + allclose, + array, + asarray, + diag, + diag_indices, + einsum, + mean, + ndarray, + zeros_like, +) from numpy.linalg import multi_dot from pyscf import ao2mo, cc, fci, mcscf, mp from pyscf.cc.ccsd_rdm import make_rdm2 +from pyscf.scf.hf import RHF +from quemb.kbe.pfrag import Frags as pFrags from quemb.molbe.helper import get_frag_energy, get_frag_energy_u -from quemb.shared.config import settings +from quemb.molbe.pfrag import Frags from quemb.shared.external.ccsd_rdm import ( make_rdm1_ccsd_t1, make_rdm1_uccsd, @@ -17,30 +32,208 @@ ) from quemb.shared.external.uccsd_eri import make_eris_incore from quemb.shared.external.unrestricted_utils import make_uhf_obj -from quemb.shared.helper import unused +from quemb.shared.helper import delete_multiple_files, unused +from quemb.shared.manage_scratch import WorkDir + + +class UserSolverArgs(ABC): + pass + + +@define(frozen=True) +class DMRG_ArgsUser(UserSolverArgs): + """ + + Parameters + ---------- + max_mem: + Maximum memory in GB. + root: + Number of roots to solve for. + startM: + Starting MPS bond dimension - where the sweep schedule begins. + maxM: + Maximum MPS bond dimension - where the sweep schedule terminates. + max_iter: + Maximum number of sweeps. + twodot_to_onedot: + Sweep index at which to transition to one-dot DMRG algorithm. + All sweeps prior to this will use the two-dot algorithm. + block_extra_keyword: + Other keywords to be passed to block2. + See: https://block2.readthedocs.io/en/latest/user/keywords.html + schedule_kwargs: + Dictionary containing DMRG scheduling parameters to be passed to block2. + + e.g. The default schedule used here would be equivalent to the following: + + .. code-block:: python + + schedule_kwargs = { + 'scheduleSweeps': [0, 10, 20, 30, 40, 50], + 'scheduleMaxMs': [25, 50, 100, 200, 500, 500], + 'scheduleTols': [1e-5,1e-5, 1e-6, 1e-6, 1e-8, 1e-8], + 'scheduleNoises': [0.01, 0.01, 0.001, 0.001, 1e-4, 0.0], + } + """ + + #: Becomes mf.mo_coeff.shape[1] by default + norb: Final[int | None] = None + #: Becomes mf.mo_coeff.shape[1] by default + nelec: Final[int | None] = None + + startM: Final[int] = 25 + maxM: Final[int] = 500 + max_iter: Final[int] = 60 + max_mem: Final[int] = 100 + max_noise: Final[float] = 1e-3 + min_tol: Final[float] = 1e-8 + twodot_to_onedot: Final[int] = (5 * max_iter) // 6 + root: Final[int] = 0 + block_extra_keyword: Final[list[str]] = Factory(lambda: ["fiedler"]) + schedule_kwargs: dict[str, list[int] | list[float]] = field() + force_cleanup: Final[bool] = False + + @schedule_kwargs.default + def _get_schedule_kwargs_default(self) -> dict[str, list[int] | list[float]]: + return { + "scheduleSweeps": [(i * self.max_iter) // 6 for i in range(1, 7)], + "scheduleMaxMs": [ + self.startM if (self.startM < self.maxM) else self.maxM, + self.startM * 2 if (self.startM * 2 < self.maxM) else self.maxM, + self.startM * 4 if (self.startM * 4 < self.maxM) else self.maxM, + self.startM * 8 if (self.startM * 8 < self.maxM) else self.maxM, + self.maxM, + self.maxM, + ], + "scheduleTols": [ + self.min_tol * 1e3, + self.min_tol * 1e3, + self.min_tol * 1e2, + self.min_tol * 1e1, + self.min_tol, + self.min_tol, + ], + "scheduleNoises": [ + self.max_noise, + self.max_noise, + self.max_noise / 10, + self.max_noise / 100, + self.max_noise / 100, + 0.0, + ], + } + + +@define(frozen=True) +class _DMRG_Args: + """Properly initialized DMRG arguments + + Some default values of :class:`DMRG_ArgsUser` can only be filled + later in the calculation. + Use :func:`from_user_input` to properly initialize. + """ + + norb: Final[int] + nelec: Final[int] + + startM: Final[int] + maxM: Final[int] + max_iter: Final[int] + max_mem: Final[int] + max_noise: Final[float] + min_tol: Final[float] + twodot_to_onedot: Final[int] + root: Final[int] + block_extra_keyword: Final[list[str]] + schedule_kwargs: Final[dict[str, list[int] | list[float]]] + force_cleanup: Final[bool] + + @classmethod + def from_user_input(cls, user_args: DMRG_ArgsUser, mf: RHF): + norb = mf.mo_coeff.shape[1] if user_args.norb is None else user_args.norb + nelec = mf.mo_coeff.shape[1] if user_args.nelec is None else user_args.nelec + if norb <= 2: + block_extra_keyword = [ + "noreorder" + ] # Other reordering algorithms explode if the network is too small. + else: + block_extra_keyword = user_args.block_extra_keyword + return cls( + norb=norb, + nelec=nelec, + startM=user_args.startM, + maxM=user_args.maxM, + max_iter=user_args.max_iter, + max_mem=user_args.max_mem, + max_noise=user_args.max_noise, + min_tol=user_args.min_tol, + twodot_to_onedot=user_args.twodot_to_onedot, + root=user_args.root, + block_extra_keyword=block_extra_keyword, + schedule_kwargs=user_args.schedule_kwargs, + force_cleanup=user_args.force_cleanup, + ) + + +@define(frozen=True) +class SHCI_ArgsUser(UserSolverArgs): + hci_pt: Final[bool] = False + hci_cutoff: Final[float] = 0.001 + ci_coeff_cutoff: Final[float | None] = None + select_cutoff: Final[float | None] = None + + +@define(frozen=True) +class _SHCI_Args: + """Properly initialized SCHI arguments + + Some default values of :class:`SHCI_ArgsUser` can only be filled + later in the calculation. + Use :func:`from_user_input` to properly initialize. + """ + + hci_pt: Final[bool] + hci_cutoff: Final[float] + ci_coeff_cutoff: Final[float] + select_cutoff: Final[float] + + @classmethod + def from_user_input(cls, args: SHCI_ArgsUser): + if (args.select_cutoff is None) and (args.ci_coeff_cutoff is None): + select_cutoff = args.hci_cutoff + ci_coeff_cutoff = args.hci_cutoff + elif (args.select_cutoff is not None) and (args.ci_coeff_cutoff is not None): + ci_coeff_cutoff = args.ci_coeff_cutoff + select_cutoff = args.select_cutoff + else: + raise ValueError( + "Solver args `ci_coeff_cutoff` and `select_cutoff` must both " + "be specified or both be `None`!" + ) + + return cls( + hci_pt=args.hci_pt, + hci_cutoff=args.hci_cutoff, + ci_coeff_cutoff=ci_coeff_cutoff, + select_cutoff=select_cutoff, + ) def be_func( - pot, - Fobjs, - Nocc, - solver, - enuc, # noqa: ARG001 - hf_veff=None, - only_chem=False, - nproc=4, - hci_pt=False, - hci_cutoff=0.001, - ci_coeff_cutoff=None, - select_cutoff=None, - eeval=False, - ereturn=False, - frag_energy=False, - relax_density=False, - return_vec=False, - use_cumulant=True, - scratch_dir=None, - **solver_kwargs, + pot: list[float] | None, + Fobjs: list[Frags] | list[pFrags], + Nocc: int, + solver: str, + enuc: float, # noqa: ARG001 + solver_args: UserSolverArgs | None, + scratch_dir: WorkDir, + only_chem: bool = False, + nproc: int = 4, + eeval: bool = False, + relax_density: bool = False, + return_vec: bool = False, + use_cumulant: bool = True, ): """ Perform bootstrap embedding calculations for each fragment. @@ -50,47 +243,43 @@ def be_func( Parameters ---------- - pot : list + pot : List of potentials. Fobjs : list of quemb.molbe.fragment.fragpart List of fragment objects. - Nocc : int + Nocc : Number of occupied orbitals. - solver : str + solver : Quantum chemistry solver to use ('MP2', 'CCSD', 'FCI', 'HCI', 'SHCI', 'SCI'). - enuc : float + enuc : Nuclear energy. - hf_veff : numpy.ndarray, optional - Hartree-Fock effective potential. Defaults to None. - only_chem : bool, optional + only_chem : Whether to only optimize the chemical potential. Defaults to False. - nproc : int, optional + nproc : Number of processors. Defaults to 4. This is only neccessary for 'SHCI' solver - eeval : bool, optional + eeval : Whether to evaluate the energy. Defaults to False. - ereturn : bool, optional + ereturn : Whether to return the energy. Defaults to False. - frag_energy : bool, optional - Whether to calculate fragment energy. Defaults to False. - relax_density : bool, optional + relax_density : Whether to relax the density. Defaults to False. - return_vec : bool, optional + return_vec : Whether to return the error vector. Defaults to False. - ebe_hf : float, optional - Hartree-Fock energy. Defaults to 0. - use_cumulant : bool, optional + use_cumulant : Whether to use the cumulant-based energy expression. Defaults to True. + eeval : + Whether to evaluate the energy. Defaults to False. + return_vec : + Whether to return the error vector. Defaults to False. + Returns ------- float or tuple Depending on the options, it returns the norm of the error vector, the energy, or a combination of these values. """ - rdm_return = False - if relax_density: - rdm_return = True - if frag_energy or eeval: + if eeval: total_e = [0.0, 0.0, 0.0] # Loop over each fragment and solve using the specified solver @@ -108,7 +297,7 @@ def be_func( if solver == "MP2": fobj._mc = solve_mp2(fobj._mf, mo_energy=fobj._mf.mo_energy) elif solver == "CCSD": - if rdm_return: + if relax_density: fobj.t1, fobj.t2, rdm1_tmp, rdm2s = solve_ccsd( fobj._mf, mo_energy=fobj._mf.mo_energy, @@ -132,6 +321,9 @@ def be_func( # pylint: disable-next=E0611 from pyscf import hci # noqa: PLC0415 # optional module + assert isinstance(solver_args, SHCI_ArgsUser) + SHCI_args = _SHCI_Args.from_user_input(solver_args) + nmo = fobj._mf.mo_coeff.shape[1] eri = ao2mo.kernel( @@ -139,21 +331,16 @@ def be_func( ).reshape(4 * ((nmo),)) ci_ = hci.SCI(fobj._mf.mol) - if select_cutoff is None and ci_coeff_cutoff is None: - select_cutoff = hci_cutoff - ci_coeff_cutoff = hci_cutoff - elif select_cutoff is None or ci_coeff_cutoff is None: - raise ValueError - ci_.select_cutoff = select_cutoff - ci_.ci_coeff_cutoff = ci_coeff_cutoff + ci_.select_cutoff = SHCI_args.select_cutoff + ci_.ci_coeff_cutoff = SHCI_args.ci_coeff_cutoff nelec = (fobj.nsocc, fobj.nsocc) h1_ = fobj.fock + fobj.heff h1_ = multi_dot((fobj._mf.mo_coeff.T, h1_, fobj._mf.mo_coeff)) eci, civec = ci_.kernel(h1_, eri, nmo, nelec) unused(eci) - civec = numpy.asarray(civec) + civec = asarray(civec) (rdm1a_, rdm1b_), (rdm2aa, rdm2ab, rdm2bb) = ci_.make_rdm12s( civec, nmo, nelec @@ -165,22 +352,19 @@ def be_func( # pylint: disable-next=E0611,E0401 from pyscf.shciscf import shci # noqa: PLC0415 # shci is optional - if scratch_dir is None and settings.CREATE_SCRATCH_DIR: - tmp = os.path.join(settings.SCRATCH, str(os.getpid()), str(fobj.dname)) - elif scratch_dir is None: - tmp = settings.SCRATCH - else: - tmp = os.path.join(scratch_dir, str(os.getpid()), str(fobj.dname)) - if not os.path.isdir(tmp): - os.system("mkdir -p " + tmp) + assert isinstance(solver_args, SHCI_ArgsUser) + SHCI_args = _SHCI_Args.from_user_input(solver_args) + + frag_scratch = WorkDir(scratch_dir / fobj.dname) + nmo = fobj._mf.mo_coeff.shape[1] nelec = (fobj.nsocc, fobj.nsocc) mch = shci.SHCISCF(fobj._mf, nmo, nelec, orbpath=fobj.dname) mch.fcisolver.mpiprefix = "mpirun -np " + str(nproc) - if hci_pt: + if SHCI_args.hci_pt: mch.fcisolver.stochastic = False - mch.fcisolver.epsilon2 = hci_cutoff + mch.fcisolver.epsilon2 = SHCI_args.hci_cutoff else: mch.fcisolver.stochastic = ( True # this is for PT and doesnt add PT to rdm @@ -188,7 +372,7 @@ def be_func( mch.fcisolver.nPTiter = 0 mch.fcisolver.sweep_iter = [0] mch.fcisolver.DoRDM = True - mch.fcisolver.sweep_epsilon = [hci_cutoff] + mch.fcisolver.sweep_epsilon = [SHCI_args.hci_cutoff] mch.fcisolver.scratchDirectory = scratch_dir mch.mc1step() rdm1_tmp, rdm2s = mch.fcisolver.make_rdm12(0, nmo, nelec) @@ -210,32 +394,35 @@ def be_func( ci.runtimedir = fobj.dname ci.restart = True ci.config["var_only"] = True - ci.config["eps_vars"] = [hci_cutoff] + ci.config["eps_vars"] = [SHCI_args.hci_cutoff] ci.config["get_1rdm_csv"] = True ci.config["get_2rdm_csv"] = True ci.kernel(h1, eri, nmo, nelec) rdm1_tmp, rdm2s = ci.make_rdm12(0, nmo, nelec) elif solver in ["block2", "DMRG", "DMRGCI", "DMRGSCF"]: - solver_kwargs_ = solver_kwargs.copy() - if scratch_dir is None and settings.CREATE_SCRATCH_DIR: - tmp = os.path.join(settings.SCRATCH, str(os.getpid()), str(fobj.dname)) - else: - tmp = os.path.join(scratch_dir, str(os.getpid()), str(fobj.dname)) - if not os.path.isdir(tmp): - os.system("mkdir -p " + tmp) + frag_scratch = WorkDir(scratch_dir / fobj.dname) + + assert isinstance(solver_args, DMRG_ArgsUser) + DMRG_args = _DMRG_Args.from_user_input(solver_args, fobj._mf) try: rdm1_tmp, rdm2s = solve_block2( - fobj._mf, fobj.nsocc, frag_scratch=tmp, **solver_kwargs_ + fobj._mf, + fobj.nsocc, + frag_scratch=frag_scratch, + DMRG_args=DMRG_args, + use_cumulant=use_cumulant, ) except Exception as inst: raise inst finally: - if solver_kwargs_.pop("force_cleanup", False): - os.system("rm -r " + os.path.join(tmp, "F.*")) - os.system("rm -r " + os.path.join(tmp, "FCIDUMP*")) - os.system("rm -r " + os.path.join(tmp, "node*")) + if DMRG_args.force_cleanup: + delete_multiple_files( + frag_scratch.path.glob("F.*"), + frag_scratch.path.glob("FCIDUMP*"), + frag_scratch.path.glob("node*"), + ) else: raise ValueError("Solver not implemented") @@ -255,67 +442,60 @@ def be_func( * 0.5 ) - if eeval or ereturn: - if solver == "CCSD" and not rdm_return: - with_dm1 = True - if use_cumulant: - with_dm1 = False - rdm2s = make_rdm2_urlx(fobj.t1, fobj.t2, with_dm1=with_dm1) + if eeval: + if solver == "CCSD" and not relax_density: + rdm2s = make_rdm2_urlx(fobj.t1, fobj.t2, with_dm1=not use_cumulant) elif solver == "MP2": rdm2s = fobj._mc.make_rdm2() elif solver == "FCI": rdm2s = mc.make_rdm2(civec, mc.norb, mc.nelec) if use_cumulant: - hf_dm = numpy.zeros_like(rdm1_tmp) - hf_dm[numpy.diag_indices(fobj.nsocc)] += 2.0 + hf_dm = zeros_like(rdm1_tmp) + hf_dm[diag_indices(fobj.nsocc)] += 2.0 del_rdm1 = rdm1_tmp.copy() - del_rdm1[numpy.diag_indices(fobj.nsocc)] -= 2.0 + del_rdm1[diag_indices(fobj.nsocc)] -= 2.0 nc = ( - numpy.einsum("ij,kl->ijkl", hf_dm, hf_dm) - + numpy.einsum("ij,kl->ijkl", hf_dm, del_rdm1) - + numpy.einsum("ij,kl->ijkl", del_rdm1, hf_dm) + einsum("ij,kl->ijkl", hf_dm, hf_dm) + + einsum("ij,kl->ijkl", hf_dm, del_rdm1) + + einsum("ij,kl->ijkl", del_rdm1, hf_dm) ) nc -= ( - numpy.einsum("ij,kl->iklj", hf_dm, hf_dm) - + numpy.einsum("ij,kl->iklj", hf_dm, del_rdm1) - + numpy.einsum("ij,kl->iklj", del_rdm1, hf_dm) + einsum("ij,kl->iklj", hf_dm, hf_dm) + + einsum("ij,kl->iklj", hf_dm, del_rdm1) + + einsum("ij,kl->iklj", del_rdm1, hf_dm) ) * 0.5 rdm2s -= nc fobj.rdm2__ = rdm2s.copy() - if frag_energy or eeval: - # Find the energy of a given fragment, with the cumulant definition. - # Return [e1, e2, ec] as e_f and add to the running total_e. - e_f = get_frag_energy( - fobj.mo_coeffs, - fobj.nsocc, - fobj.nfsites, - fobj.efac, - fobj.TA, - fobj.h1, - hf_veff, - rdm1_tmp, - rdm2s, - fobj.dname, - eri_file=fobj.eri_file, - veff0=fobj.veff0, - ) - total_e = [sum(x) for x in zip(total_e, e_f)] - fobj.update_ebe_hf() + # Find the energy of a given fragment. + # Return [e1, e2, ec] as e_f and add to the running total_e. + e_f = get_frag_energy( + mo_coeffs=fobj.mo_coeffs, + nsocc=fobj.nsocc, + nfsites=fobj.nfsites, + efac=fobj.efac, + TA=fobj.TA, + h1=fobj.h1, + rdm1=rdm1_tmp, + rdm2s=rdm2s, + dname=fobj.dname, + veff0=fobj.veff0, + veff=None if use_cumulant else fobj.veff, + use_cumulant=use_cumulant, + eri_file=fobj.eri_file, + ) + total_e = [sum(x) for x in zip(total_e, e_f)] + fobj.update_ebe_hf() - if frag_energy or eeval: + if eeval: Ecorr = sum(total_e) - - if frag_energy: - return (Ecorr, total_e) + if not return_vec: + return (Ecorr, total_e) ernorm, ervec = solve_error(Fobjs, Nocc, only_chem=only_chem) if return_vec: return (ernorm, ervec, [Ecorr, total_e]) - if eeval: - print("Error in density matching : {:>2.4e}".format(ernorm), flush=True) - return ernorm @@ -327,13 +507,11 @@ def be_func_u( hf_veff=None, eeval=False, ereturn=False, - frag_energy=True, relax_density=False, use_cumulant=True, frozen=False, ): - """ - Perform bootstrap embedding calculations for each fragment with UCCSD. + """Perform bootstrap embedding calculations for each fragment with UCCSD. This function computes the energy and/or error for each fragment in a molecular system using various quantum chemistry solvers. @@ -342,7 +520,8 @@ def be_func_u( ---------- pot : list List of potentials. - Fobjs : zip list of quemb.molbe.fragment.fragpart, alpha and beta + Fobjs : list + zip list of class:`quemb.molbe.fragment.fragpart`, alpha and beta List of fragment objects. Each element is a tuple with the alpha and beta components solver : str @@ -355,8 +534,6 @@ def be_func_u( Whether to evaluate the energy. Defaults to False. ereturn : bool, optional Whether to return the energy. Defaults to False. - frag_energy : bool, optional - Whether to calculate fragment energy. Defaults to True. relax_density : bool, optional Whether to relax the density. Defaults to False. return_vec : bool, optional @@ -373,11 +550,8 @@ def be_func_u( Depending on the options, it returns the norm of the error vector, the energy, or a combination of these values. """ - rdm_return = False - if relax_density: - rdm_return = True E = 0.0 - if frag_energy or eeval: + if eeval: total_e = [0.0, 0.0, 0.0] # Loop over each fragment and solve using the specified solver @@ -386,9 +560,8 @@ def be_func_u( fobj_b.scf(unrestricted=True, spin_ind=1) full_uhf, eris = make_uhf_obj(fobj_a, fobj_b, frozen=frozen) - if solver == "UCCSD": - if rdm_return: + if relax_density: ucc, rdm1_tmp, rdm2s = solve_uccsd( full_uhf, eris, @@ -416,46 +589,38 @@ def be_func_u( ) if eeval or ereturn: - if solver == "UCCSD" and not rdm_return: - with_dm1 = True - if use_cumulant: - with_dm1 = False - rdm2s = make_rdm2_uccsd(ucc, with_dm1=with_dm1) + if solver == "UCCSD" and not relax_density: + rdm2s = make_rdm2_uccsd(ucc, with_dm1=not use_cumulant) fobj_a.rdm2__ = rdm2s[0].copy() fobj_b.rdm2__ = rdm2s[1].copy() - if frag_energy: - if frozen: - h1_ab = [ - full_uhf.h1[0] - + full_uhf.full_gcore[0] - + full_uhf.core_veffs[0], - full_uhf.h1[1] - + full_uhf.full_gcore[1] - + full_uhf.core_veffs[1], - ] - else: - h1_ab = [fobj_a.h1, fobj_b.h1] - - e_f = get_frag_energy_u( - (fobj_a._mo_coeffs, fobj_b._mo_coeffs), - (fobj_a.nsocc, fobj_b.nsocc), - (fobj_a.nfsites, fobj_b.nfsites), - (fobj_a.efac, fobj_b.efac), - (fobj_a.TA, fobj_b.TA), - h1_ab, - hf_veff, - rdm1_tmp, - rdm2s, - fobj_a.dname, - eri_file=fobj_a.eri_file, - gcores=full_uhf.full_gcore, - frozen=frozen, - ) - total_e = [sum(x) for x in zip(total_e, e_f)] - if frag_energy: - E = sum(total_e) - return (E, total_e) + if frozen: + h1_ab = [ + full_uhf.h1[0] + full_uhf.full_gcore[0] + full_uhf.core_veffs[0], + full_uhf.h1[1] + full_uhf.full_gcore[1] + full_uhf.core_veffs[1], + ] + else: + h1_ab = [fobj_a.h1, fobj_b.h1] + + e_f = get_frag_energy_u( + (fobj_a._mo_coeffs, fobj_b._mo_coeffs), + (fobj_a.nsocc, fobj_b.nsocc), + (fobj_a.nfsites, fobj_b.nfsites), + (fobj_a.efac, fobj_b.efac), + (fobj_a.TA, fobj_b.TA), + h1_ab, + hf_veff, + rdm1_tmp, + rdm2s, + fobj_a.dname, + eri_file=fobj_a.eri_file, + gcores=full_uhf.full_gcore, + frozen=frozen, + ) + total_e = [sum(x) for x in zip(total_e, e_f)] + + E = sum(total_e) + return (E, total_e) def solve_error(Fobjs, Nocc, only_chem=False): @@ -492,7 +657,7 @@ def solve_error(Fobjs, Nocc, only_chem=False): err_chempot /= Fobjs[0].unitcell_nkpt err = err_chempot - Nocc - return abs(err), numpy.asarray([err]) + return abs(err), asarray([err]) # Compute edge and chemical potential errors for fobj in Fobjs: @@ -523,14 +688,14 @@ def solve_error(Fobjs, Nocc, only_chem=False): err_cen.append(Fobjs[fobj.center[cindx]]._rdm1[cens[j_], cens[k_]]) err_cen.append(Nocc) - err_edge = numpy.array(err_edge) - err_cen = numpy.array(err_cen) + err_edge = array(err_edge) + err_cen = array(err_cen) # Compute the error vector err_vec = err_edge - err_cen # Compute the norm of the error vector - norm_ = numpy.mean(err_vec * err_vec) ** 0.5 + norm_ = mean(err_vec * err_vec) ** 0.5 return norm_, err_vec @@ -584,7 +749,7 @@ def solve_ccsd( frozen=None, mo_coeff=None, relax=False, - use_cumulant=False, + use_cumulant=True, with_dm1=True, rdm2_return=False, mo_occ=None, @@ -610,7 +775,7 @@ def solve_ccsd( relax : bool, optional Whether to use relaxed density matrices. Defaults to False. use_cumulant : bool, optional - Whether to use cumulant-based energy expression. Defaults to False. + Whether to use cumulant-based energy expression. Defaults to True. with_dm1 : bool, optional Whether to include one-particle density matrix in the two-particle density matrix calculation. Defaults to True. @@ -654,7 +819,7 @@ def solve_ccsd( # Prepare the integrals and Fock matrix eris = mycc.ao2mo() eris.mo_energy = mo_energy - eris.fock = numpy.diag(mo_energy) + eris.fock = diag(mo_energy) # Solve the CCSD equations try: @@ -673,15 +838,13 @@ def solve_ccsd( # Compute and return the density matrices if requested if rdm_return: if not relax: - l1 = numpy.zeros_like(t1) - l2 = numpy.zeros_like(t2) + l1 = zeros_like(t1) + l2 = zeros_like(t2) rdm1a = cc.ccsd_rdm.make_rdm1(mycc, t1, t2, l1, l2) else: rdm1a = mycc.make_rdm1(with_frozen=False) if rdm2_return: - if use_cumulant: - with_dm1 = False rdm2s = make_rdm2( mycc, mycc.t1, @@ -690,7 +853,7 @@ def solve_ccsd( mycc.l2, with_frozen=False, ao_repr=False, - with_dm1=with_dm1, + with_dm1=with_dm1 and not use_cumulant, ) return (t1, t2, rdm1a, rdm2s) return (t1, t2, rdm1a, mycc) @@ -698,34 +861,27 @@ def solve_ccsd( return (t1, t2) -def solve_block2(mf, nocc, frag_scratch, **solver_kwargs): +def solve_block2( + mf: RHF, + nocc: int, + frag_scratch: WorkDir, + DMRG_args: DMRG_ArgsUser, + use_cumulant: bool, +): """DMRG fragment solver using the pyscf.dmrgscf wrapper. Parameters ---------- - mf: pyscf.scf.hf.RHF + mf: Mean field object or similar following the data signature of the pyscf.RHF class. - nocc: int + nocc: Number of occupied MOs in the fragment, used for constructing the fragment 1- and 2-RDMs. - frag_scratch: str|pathlike, optional + frag_scratch: Fragment-level DMRG scratch directory. - max_mem: int, optional - Maximum memory in GB. - root: int, optional - Number of roots to solve for. - startM: int, optional - Starting MPS bond dimension - where the sweep schedule begins. - maxM: int, optional - Maximum MPS bond dimension - where the sweep schedule terminates. - max_iter: int, optional - Maximum number of sweeps. - twodot_to_onedot: int, optional - Sweep index at which to transition to one-dot DMRG algorithm. - All sweeps prior to this will use the two-dot algorithm. - block_extra_keyword: list(str), optional - Other keywords to be passed to block2. See: https://block2.readthedocs.io/en/latest/user/keywords.html + use_cumulant: + Use the cumulant energy expression. Returns ------- @@ -733,117 +889,51 @@ def solve_block2(mf, nocc, frag_scratch, **solver_kwargs): 1-Particle reduced density matrix for fragment. rdm2: numpy.ndarray 2-Particle reduced density matrix for fragment. - - Other Parameters - ---------------- - schedule_kwargs: dict, optional - Dictionary containing DMRG scheduling parameters to be passed to block2. - - e.g. The default schedule used here would be equivalent to the following: - schedule_kwargs = { - 'scheduleSweeps': [0, 10, 20, 30, 40, 50], - 'scheduleMaxMs': [25, 50, 100, 200, 500, 500], - 'scheduleTols': [1e-5,1e-5, 1e-6, 1e-6, 1e-8, 1e-8], - 'scheduleNoises': [0.01, 0.01, 0.001, 0.001, 1e-4, 0.0], - } - - Raises - ------ - - """ # pylint: disable-next=E0611 from pyscf import dmrgscf # noqa: PLC0415 # optional module - use_cumulant = solver_kwargs.pop("use_cumulant", True) - norb = solver_kwargs.pop("norb", mf.mo_coeff.shape[1]) - nelec = solver_kwargs.pop("nelec", mf.mo_coeff.shape[1]) - lo_method = solver_kwargs.pop("lo_method", None) - startM = solver_kwargs.pop("startM", 25) - maxM = solver_kwargs.pop("maxM", 500) - max_iter = solver_kwargs.pop("max_iter", 60) - max_mem = solver_kwargs.pop("max_mem", 100) - max_noise = solver_kwargs.pop("max_noise", 1e-3) - min_tol = solver_kwargs.pop("min_tol", 1e-8) - twodot_to_onedot = solver_kwargs.pop("twodot_to_onedot", int((5 * max_iter) // 6)) - root = solver_kwargs.pop("root", 0) - block_extra_keyword = solver_kwargs.pop("block_extra_keyword", ["fiedler"]) - schedule_kwargs = solver_kwargs.pop("schedule_kwargs", {}) - - if norb <= 2: - block_extra_keyword = [ - "noreorder" - ] # Other reordering algorithms explode if the network is too small. - - if lo_method is None: - orbs = mf.mo_coeff - elif isinstance(lo_method, str): - raise NotImplementedError( - "Localization within the fragment+bath subspace is currently not supported." - ) + orbs = mf.mo_coeff - mc = mcscf.CASCI(mf, norb, nelec) + mc = mcscf.CASCI(mf, DMRG_args.norb, DMRG_args.nelec) mc.fcisolver = dmrgscf.DMRGCI(mf.mol) # Sweep scheduling - mc.fcisolver.scheduleSweeps = schedule_kwargs.pop( - "scheduleSweeps", - [ - (1 * max_iter) // 6, - (2 * max_iter) // 6, - (3 * max_iter) // 6, - (4 * max_iter) // 6, - (5 * max_iter) // 6, - max_iter, - ], - ) - mc.fcisolver.scheduleMaxMs = schedule_kwargs.pop( - "scheduleMaxMs", - [ - startM if (startM < maxM) else maxM, - startM * 2 if (startM * 2 < maxM) else maxM, - startM * 4 if (startM * 4 < maxM) else maxM, - startM * 8 if (startM * 8 < maxM) else maxM, - maxM, - maxM, - ], - ) - mc.fcisolver.scheduleTols = schedule_kwargs.pop( - "scheduleTols", - [min_tol * 1e3, min_tol * 1e3, min_tol * 1e2, min_tol * 1e1, min_tol, min_tol], - ) - mc.fcisolver.scheduleNoises = schedule_kwargs.pop( - "scheduleNoises", - [max_noise, max_noise, max_noise / 10, max_noise / 100, max_noise / 100, 0.0], - ) + mc.fcisolver.scheduleSweeps = DMRG_args.schedule_kwargs["scheduleSweeps"] + mc.fcisolver.scheduleMaxMs = DMRG_args.schedule_kwargs["scheduleMaxMs"] + mc.fcisolver.scheduleTols = DMRG_args.schedule_kwargs["scheduleTols"] + mc.fcisolver.scheduleNoises = DMRG_args.schedule_kwargs["scheduleNoises"] + # Other DMRG parameters mc.fcisolver.threads = int(os.environ.get("OMP_NUM_THREADS", "8")) - mc.fcisolver.twodot_to_onedot = int(twodot_to_onedot) - mc.fcisolver.maxIter = int(max_iter) - mc.fcisolver.block_extra_keyword = list(block_extra_keyword) + mc.fcisolver.twodot_to_onedot = DMRG_args.twodot_to_onedot + mc.fcisolver.maxIter = DMRG_args.max_iter + mc.fcisolver.block_extra_keyword = DMRG_args.block_extra_keyword mc.fcisolver.scratchDirectory = str(frag_scratch) mc.fcisolver.runtimeDir = str(frag_scratch) - mc.fcisolver.memory = int(max_mem) - os.system("cd " + frag_scratch) + mc.fcisolver.memory = DMRG_args.max_mem + os.chdir(frag_scratch) mc.kernel(orbs) - rdm1, rdm2 = dmrgscf.DMRGCI.make_rdm12(mc.fcisolver, root, norb, nelec) + rdm1, rdm2 = dmrgscf.DMRGCI.make_rdm12( + mc.fcisolver, DMRG_args.root, DMRG_args.norb, DMRG_args.nelec + ) # Subtract off non-cumulant contribution to correlated 2RDM. if use_cumulant: - hf_dm = numpy.zeros_like(rdm1) - hf_dm[numpy.diag_indices(nocc)] += 2.0 + hf_dm = zeros_like(rdm1) + hf_dm[diag_indices(nocc)] += 2.0 del_rdm1 = rdm1.copy() - del_rdm1[numpy.diag_indices(nocc)] -= 2.0 + del_rdm1[diag_indices(nocc)] -= 2.0 nc = ( - numpy.einsum("ij,kl->ijkl", hf_dm, hf_dm) - + numpy.einsum("ij,kl->ijkl", hf_dm, del_rdm1) - + numpy.einsum("ij,kl->ijkl", del_rdm1, hf_dm) + einsum("ij,kl->ijkl", hf_dm, hf_dm) + + einsum("ij,kl->ijkl", hf_dm, del_rdm1) + + einsum("ij,kl->ijkl", del_rdm1, hf_dm) ) nc -= ( - numpy.einsum("ij,kl->iklj", hf_dm, hf_dm) - + numpy.einsum("ij,kl->iklj", hf_dm, del_rdm1) - + numpy.einsum("ij,kl->iklj", del_rdm1, hf_dm) + einsum("ij,kl->iklj", hf_dm, hf_dm) + + einsum("ij,kl->iklj", hf_dm, del_rdm1) + + einsum("ij,kl->iklj", del_rdm1, hf_dm) ) * 0.5 rdm2 -= nc @@ -856,8 +946,7 @@ def solve_uccsd( eris_inp, frozen=None, relax=False, - use_cumulant=False, - with_dm1=True, + use_cumulant=True, rdm2_return=False, rdm_return=False, verbose=0, @@ -872,7 +961,7 @@ def solve_uccsd( Parameters ---------- - mf : pyscf.scf.hf.UHF + mf : pyscf.scf.uhf.UHF Mean-field object from PySCF. Constructed with make_uhf_obj eris_inp : Custom fragment ERIs object @@ -881,10 +970,7 @@ def solve_uccsd( relax : bool, optional Whether to use relaxed density matrices. Defaults to False. use_cumulant : bool, optional - Whether to use cumulant-based energy expression. Defaults to False. - with_dm1 : bool, optional - Whether to include one-particle density matrix in the two-particle - density matrix calculation. Defaults to True. + Whether to use cumulant-based energy expression. Defaults to True. rdm2_return : bool, optional Whether to return the two-particle density matrix. Defaults to False. rdm_return : bool, optional @@ -907,7 +993,7 @@ def solve_uccsd( Vos = eris_inp[-1] def ao2mofn(moish): - if isinstance(moish, numpy.ndarray): + if isinstance(moish, ndarray): # Since inside '_make_eris_incore' it does not differentiate spin # for the two same-spin components, we here brute-forcely determine # what spin component we are dealing with by comparing the first @@ -916,7 +1002,7 @@ def ao2mofn(moish): moish_feature = moish[:2, :2] s = -1 for ss in [0, 1]: - if numpy.allclose(moish_feature, C[ss][:2, :2]): + if allclose(moish_feature, C[ss][:2, :2]): s = ss break if s < 0: @@ -932,8 +1018,8 @@ def ao2mofn(moish): for s in [0, 1]: Cs_feature = C[s][:2, :2] if not ( - numpy.allclose(moish_feature[2 * s], Cs_feature) - and numpy.allclose(moish_feature[2 * s + 1], Cs_feature) + allclose(moish_feature[2 * s], Cs_feature) + and allclose(moish_feature[2 * s + 1], Cs_feature) ): raise ValueError( "Expect a list/tuple of 4 numpy arrays in the order " @@ -943,7 +1029,7 @@ def ao2mofn(moish): return ao2mo.incore.general(Vos, moish, compact=False) except NotImplementedError: # ao2mo.incore.general is not implemented for complex numbers - return numpy.einsum( + return einsum( "ijkl,ip,jq,kr,ls->pqrs", Vos, moish[0], @@ -973,105 +1059,7 @@ def ao2mofn(moish): if rdm_return: rdm1 = make_rdm1_uccsd(ucc, relax=relax) if rdm2_return: - if use_cumulant: - with_dm1 = False - rdm2 = make_rdm2_uccsd(ucc, relax=relax, with_dm1=with_dm1) + rdm2 = make_rdm2_uccsd(ucc, relax=relax, with_dm1=not use_cumulant) return (ucc, rdm1, rdm2) return (ucc, rdm1, None) return ucc - - -def schmidt_decomposition( - mo_coeff, nocc, Frag_sites, cinv=None, rdm=None, norb=None, return_orb_count=False -): - """ - Perform Schmidt decomposition on the molecular orbital coefficients. - - This function decomposes the molecular orbitals into fragment and environment parts - using the Schmidt decomposition method. It computes the transformation matrix (TA) - which includes both the fragment orbitals and the entangled bath. - - Parameters - ---------- - mo_coeff : numpy.ndarray - Molecular orbital coefficients. - nocc : int - Number of occupied orbitals. - Frag_sites : list of int - List of fragment sites (indices). - cinv : numpy.ndarray, optional - Inverse of the transformation matrix. Defaults to None. - rdm : numpy.ndarray, optional - Reduced density matrix. If not provided, it will be computed from the molecular - orbitals. Defaults to None. - norb : int, optional - Specifies number of bath orbitals. Used for UBE to make alpha and beta - spaces the same size. Defaults to None - return_orb_count : bool, optional - Return more information about the number of orbitals. Used in UBE. - Defaults to False - - Returns - ------- - numpy.ndarray - Transformation matrix (TA) including both fragment and entangled bath orbitals. - if return_orb_count: - numpy.ndarray, int, int - returns TA (above), number of orbitals in the fragment space, and number of - orbitals in bath space - """ - # Threshold for eigenvalue significance - thres = 1.0e-10 - - # Compute the reduced density matrix (RDM) if not provided - if mo_coeff is not None: - C = mo_coeff[:, :nocc] - if rdm is None: - Dhf = numpy.dot(C, C.T) - if cinv is not None: - Dhf = multi_dot((cinv, Dhf, cinv.conj().T)) - else: - Dhf = rdm - - # Total number of sites - Tot_sites = Dhf.shape[0] - - # Identify environment sites (indices not in Frag_sites) - Env_sites1 = numpy.array([i for i in range(Tot_sites) if i not in Frag_sites]) - Env_sites = numpy.array([[i] for i in range(Tot_sites) if i not in Frag_sites]) - Frag_sites1 = numpy.array([[i] for i in Frag_sites]) - - # Compute the environment part of the density matrix - Denv = Dhf[Env_sites, Env_sites.T] - - # Perform eigenvalue decomposition on the environment density matrix - Eval, Evec = numpy.linalg.eigh(Denv) - - # Identify significant environment orbitals based on eigenvalue threshold - Bidx = [] - - # Set the number of orbitals to be taken from the environment orbitals - # Based on an eigenvalue threshold ordering - if norb is not None: - n_frag_ind = len(Frag_sites1) - n_bath_ind = norb - n_frag_ind - ind_sort = numpy.argsort(numpy.abs(Eval)) - first_el = [x for x in ind_sort if x < 1.0 - thres][-1 * n_bath_ind] - for i in range(len(Eval)): - if numpy.abs(Eval[i]) >= first_el: - Bidx.append(i) - else: - for i in range(len(Eval)): - if thres < numpy.abs(Eval[i]) < 1.0 - thres: - Bidx.append(i) - - # Initialize the transformation matrix (TA) - TA = numpy.zeros([Tot_sites, len(Frag_sites) + len(Bidx)]) - TA[Frag_sites, : len(Frag_sites)] = numpy.eye(len(Frag_sites)) # Fragment part - TA[Env_sites1, len(Frag_sites) :] = Evec[:, Bidx] # Environment part - - if return_orb_count: - # return TA, norbs_frag, norbs_bath - return TA, Frag_sites1.shape[0], len(Bidx) - else: - return TA diff --git a/src/quemb/molbe/ube.py b/src/quemb/molbe/ube.py index d0774653..83d24f10 100644 --- a/src/quemb/molbe/ube.py +++ b/src/quemb/molbe/ube.py @@ -12,61 +12,56 @@ Add iterative UBE """ -import os +from pathlib import Path import h5py -import numpy +from numpy import array, einsum, zeros_like from pyscf import ao2mo +from pyscf.scf.uhf import UHF from quemb.molbe.be_parallel import be_func_parallel_u +from quemb.molbe.fragment import fragpart from quemb.molbe.mbe import BE from quemb.molbe.pfrag import Frags from quemb.molbe.solver import be_func_u -from quemb.shared.config import settings from quemb.shared.helper import unused +from quemb.shared.manage_scratch import WorkDir +from quemb.shared.typing import PathLike class UBE(BE): # 🠠def __init__( self, - mf, - fobj, - eri_file="eri_file.h5", - lo_method="lowdin", - compute_hf=True, - ): + mf: UHF, + fobj: fragpart, + scratch_dir: WorkDir | None = None, + eri_file: PathLike = "eri_file.h5", + lo_method: PathLike = "lowdin", + compute_hf: bool = True, + ) -> None: """Initialize Unrestricted BE Object (ubeðŸ ) - ** NOTE ** + + .. note:: Currently only supports embedding Hamiltonian construction for molecular systems In conjunction with molbe.misc.ube2fcidump, embedding Hamiltonians can be written for external use. - See `unrestricted` branch for a work-in-progress full implmentation + See :python:`unrestricted` branch for a work-in-progress full implmentation Parameters ---------- - mf : pyscf.scf.UHF + mf : pyscf.scf.uhf.UHF pyscf meanfield UHF object fobj : quemb.molbe.fragment.fragpart object that contains fragment information eri_file : str, optional - h5py file with ERIs, by default "eri_file.h5" + h5py file with ERIs lo_method : str, optional Method for orbital localization. Supports 'lowdin', 'boys', and 'wannier', by default "lowdin" """ self.unrestricted = True - self.frag_type = fobj.frag_type - self.Nfrag = fobj.Nfrag - self.fsites = fobj.fsites - self.edge = fobj.edge - self.center = fobj.center - self.edge_idx = fobj.edge_idx - self.center_idx = fobj.center_idx - self.centerf_idx = fobj.centerf_idx - self.ebe_weight = fobj.ebe_weight - self.be_type = fobj.be_type - self.mol = fobj.mol + self.fobj = fobj self.ebe_hf = 0.0 self.ebe_tot = 0.0 @@ -79,7 +74,7 @@ def __init__( self.hcore = mf.get_hcore() self.S = mf.get_ovlp() - self.C = [numpy.array(mf.mo_coeff[0]), numpy.array(mf.mo_coeff[1])] + self.C = [array(mf.mo_coeff[0]), array(mf.mo_coeff[1])] self.hf_dm = [mf.make_rdm1()[0], mf.make_rdm1()[1]] self.hf_veff = [mf.get_veff()[0], mf.get_veff()[1]] @@ -90,14 +85,14 @@ def __init__( self.print_ini() - self.Fobjs_a = [] - self.Fobjs_b = [] + self.Fobjs_a: list[Frags] = [] + self.Fobjs_b: list[Frags] = [] - self.pot = initialize_pot(self.Nfrag, self.edge_idx) + self.pot = initialize_pot(self.fobj.Nfrag, self.fobj.edge_idx) - self.eri_file = eri_file + self.eri_file = Path(eri_file) self.ek = 0.0 - self.frozen_core = False if not fobj.frozen_core else True + self.frozen_core = fobj.frozen_core self.ncore = 0 self.E_core = 0 self.C_core = None @@ -117,20 +112,18 @@ def __init__( self.Nocc[1] -= self.ncore self.hf_dm = [ - numpy.dot( - self.C[s][:, self.ncore : self.ncore + self.Nocc[s]], - self.C[s][:, self.ncore : self.ncore + self.Nocc[s]].T, - ) + self.C[s][:, self.ncore : self.ncore + self.Nocc[s]] + @ self.C[s][:, self.ncore : self.ncore + self.Nocc[s]].T for s in [0, 1] ] self.C_core = [self.C[s][:, : self.ncore] for s in [0, 1]] - self.P_core = [numpy.dot(self.C_core[s], self.C_core[s].T) for s in [0, 1]] + self.P_core = [self.C_core[s] @ self.C_core[s].T for s in [0, 1]] self.core_veff = 1.0 * mf.get_veff(dm=self.P_core) self.E_core = ( sum( [ - numpy.einsum( + einsum( "ji,ji->", 2 * self.hcore + self.core_veff[s], self.P_core[s], @@ -142,8 +135,8 @@ def __init__( ) # iao ignored for now - self.C_a = numpy.array(mf.mo_coeff[0]) - self.C_b = numpy.array(mf.mo_coeff[1]) + self.C_a = array(mf.mo_coeff[0]) + self.C_b = array(mf.mo_coeff[1]) del self.C self.localize( @@ -152,18 +145,11 @@ def __init__( valence_only=fobj.valence_only, ) - jobid = "" - if settings.CREATE_SCRATCH_DIR: - jobid = os.environ.get("SLURM_JOB_ID", "") - if settings.SCRATCH: - self.scratch_dir = settings.SCRATCH + str(jobid) - os.system("mkdir -p " + self.scratch_dir) + if scratch_dir is None: + self.scratch_dir = WorkDir.from_environment() else: - self.scratch_dir = None - if not jobid: - self.eri_file = settings.SCRATCH + eri_file - else: - self.eri_file = self.scratch_dir + "/" + eri_file + self.scratch_dir = scratch_dir + self.eri_file = self.scratch_dir / eri_file self.initialize(mf._eri, compute_hf) @@ -174,26 +160,26 @@ def initialize(self, eri_, compute_hf): ECOUL = 0.0 file_eri = h5py.File(self.eri_file, "w") - lentmp = len(self.edge_idx) + lentmp = len(self.fobj.edge_idx) # alpha orbitals - for I in range(self.Nfrag): + for I in range(self.fobj.Nfrag): if lentmp: fobjs_a = Frags( - self.fsites[I], + self.fobj.fsites[I], I, - edge=self.edge[I], + edge=self.fobj.edge[I], eri_file=self.eri_file, - center=self.center[I], - edge_idx=self.edge_idx[I], - center_idx=self.center_idx[I], - efac=self.ebe_weight[I], - centerf_idx=self.centerf_idx[I], + center=self.fobj.center[I], + edge_idx=self.fobj.edge_idx[I], + center_idx=self.fobj.center_idx[I], + efac=self.fobj.ebe_weight[I], + centerf_idx=self.fobj.centerf_idx[I], unrestricted=True, ) else: fobjs_a = Frags( - self.fsites[I], + self.fobj.fsites[I], I, edge=[], center=[], @@ -201,28 +187,28 @@ def initialize(self, eri_, compute_hf): edge_idx=[], center_idx=[], centerf_idx=[], - efac=self.ebe_weight[I], + efac=self.fobj.ebe_weight[I], unrestricted=True, ) self.Fobjs_a.append(fobjs_a) # beta - for I in range(self.Nfrag): + for I in range(self.fobj.Nfrag): if lentmp: fobjs_b = Frags( - self.fsites[I], + self.fobj.fsites[I], I, - edge=self.edge[I], + edge=self.fobj.edge[I], eri_file=self.eri_file, - center=self.center[I], - edge_idx=self.edge_idx[I], - center_idx=self.center_idx[I], - efac=self.ebe_weight[I], - centerf_idx=self.centerf_idx[I], + center=self.fobj.center[I], + edge_idx=self.fobj.edge_idx[I], + center_idx=self.fobj.center_idx[I], + efac=self.fobj.ebe_weight[I], + centerf_idx=self.fobj.centerf_idx[I], unrestricted=True, ) else: fobjs_b = Frags( - self.fsites[I], + self.fobj.fsites[I], I, edge=[], center=[], @@ -230,7 +216,7 @@ def initialize(self, eri_, compute_hf): edge_idx=[], center_idx=[], centerf_idx=[], - efac=self.ebe_weight[I], + efac=self.fobj.ebe_weight[I], unrestricted=True, ) self.Fobjs_b.append(fobjs_b) @@ -240,7 +226,7 @@ def initialize(self, eri_, compute_hf): all_noccs = [] - for I in range(self.Nfrag): + for I in range(self.fobj.Nfrag): fobj_a = self.Fobjs_a[I] fobj_b = self.Fobjs_b[I] @@ -305,11 +291,11 @@ def initialize(self, eri_, compute_hf): fobj_a.cons_fock(self.hf_veff[0], self.S, self.hf_dm[0] * 2.0, eri_=eri_a) fobj_a.hf_veff = self.hf_veff[0] - fobj_a.heff = numpy.zeros_like(fobj_a.h1) + fobj_a.heff = zeros_like(fobj_a.h1) fobj_a.scf(fs=True, eri=eri_a) - fobj_a.dm0 = numpy.dot( - fobj_a._mo_coeffs[:, : fobj_a.nsocc], - fobj_a._mo_coeffs[:, : fobj_a.nsocc].conj().T, + fobj_a.dm0 = ( + fobj_a._mo_coeffs[:, : fobj_a.nsocc] + @ fobj_a._mo_coeffs[:, : fobj_a.nsocc].conj().T ) if compute_hf: @@ -327,12 +313,12 @@ def initialize(self, eri_, compute_hf): eri_b = ao2mo.restore(8, eri_b, fobj_b.nao) fobj_b.cons_fock(self.hf_veff[1], self.S, self.hf_dm[1] * 2.0, eri_=eri_b) fobj_b.hf_veff = self.hf_veff[1] - fobj_b.heff = numpy.zeros_like(fobj_b.h1) + fobj_b.heff = zeros_like(fobj_b.h1) fobj_b.scf(fs=True, eri=eri_b) - fobj_b.dm0 = numpy.dot( - fobj_b._mo_coeffs[:, : fobj_b.nsocc], - fobj_b._mo_coeffs[:, : fobj_b.nsocc].conj().T, + fobj_b.dm0 = ( + fobj_b._mo_coeffs[:, : fobj_b.nsocc] + @ fobj_b._mo_coeffs[:, : fobj_b.nsocc].conj().T ) if compute_hf: @@ -358,7 +344,7 @@ def initialize(self, eri_, compute_hf): "____________________________________________________________________", flush=True, ) - for I in range(self.Nfrag): + for I in range(self.fobj.Nfrag): print( "| {:>2} | ({:>3},{:>3}) | ({:>3},{:>3}) | ({:>3},{:>3}) | ({:>3},{:>3}) |".format( # noqa: E501 I, @@ -402,9 +388,7 @@ def initialize(self, eri_, compute_hf): fobj.udim = couti couti = fobj.set_udim(couti) - def oneshot( - self, solver="UCCSD", nproc=1, ompnum=4, calc_frag_energy=False, clean_eri=False - ): + def oneshot(self, solver="UCCSD", nproc=1, ompnum=4): if nproc == 1: E, E_comp = be_func_u( None, @@ -415,7 +399,6 @@ def oneshot( eeval=True, ereturn=True, relax_density=False, - frag_energy=calc_frag_energy, frozen=self.frozen_core, ) else: @@ -428,7 +411,6 @@ def oneshot( nproc=nproc, ompnum=ompnum, relax_density=False, - frag_energy=calc_frag_energy, frozen=self.frozen_core, ) unused(E_comp) @@ -451,13 +433,6 @@ def oneshot( ) ) - if clean_eri: - try: - os.remove(self.eri_file) - os.rmdir(self.scratch_dir) - except (FileNotFoundError, TypeError): - print("Scratch directory not removed") - def initialize_pot(Nfrag, edge_idx): pot_ = [] diff --git a/src/quemb/shared/config.py b/src/quemb/shared/config.py index a6b94914..de16ec6e 100644 --- a/src/quemb/shared/config.py +++ b/src/quemb/shared/config.py @@ -1,4 +1,24 @@ +"""Configure :python:`quemb` + +One can modify settings in one session or create an RC-file. +See examples below. + +Examples +-------- +>>> from quemb.shared.config import settings +>>> +>>> settings.SCRATCH = "/scratch" +Changes the default root for the scratch directory +for this python session. + +>>> from quemb.shared.config import dump_settings +>>> +>>> dump_settings() +Creates ~/.quembrc.yml file that allows changes to persist. +""" + from pathlib import Path +from tempfile import gettempdir from typing import Final import yaml @@ -7,14 +27,13 @@ from quemb.shared.helper import add_docstring -DEFAULT_RC_PATH: Final = Path("~/.quembrc.yml").expanduser() +DEFAULT_RC_PATH: Final = Path("~/.quembrc.yml") @define class Settings: PRINT_LEVEL: int = 5 - SCRATCH: str = "" - CREATE_SCRATCH_DIR: bool = False + SCRATCH: Path = Path(gettempdir()) INTEGRAL_TRANSFORM_MAX_MEMORY: float = 50 # in GB @@ -30,12 +49,12 @@ def _read_settings(path: Path) -> Settings: return structure(yaml.safe_load(stream=f), Settings) -@add_docstring(f"Writes settings to {DEFAULT_RC_PATH}") +@add_docstring(f"Writes settings to :code:`{DEFAULT_RC_PATH}`") def dump_settings() -> None: - _write_settings(settings, DEFAULT_RC_PATH) + _write_settings(settings, DEFAULT_RC_PATH.expanduser()) -if DEFAULT_RC_PATH.exists(): - settings = _read_settings(DEFAULT_RC_PATH) +if DEFAULT_RC_PATH.expanduser().exists(): + settings = _read_settings(DEFAULT_RC_PATH.expanduser()) else: settings = Settings() diff --git a/src/quemb/shared/external/ccsd_rdm.py b/src/quemb/shared/external/ccsd_rdm.py index bb8b5318..a1ea7286 100644 --- a/src/quemb/shared/external/ccsd_rdm.py +++ b/src/quemb/shared/external/ccsd_rdm.py @@ -3,17 +3,17 @@ # The code has been slightly modified. # -import numpy +from numpy import asarray, diag_indices, einsum, zeros, zeros_like from pyscf.cc.uccsd_rdm import make_rdm1, make_rdm2 def make_rdm1_ccsd_t1(t1): nocc, nvir = t1.shape nmo = nocc + nvir - dm = numpy.zeros((nmo, nmo), dtype=t1.dtype) + dm = zeros((nmo, nmo), dtype=t1.dtype) dm[:nocc, nocc:] = t1 dm[nocc:, :nocc] = t1.T - dm[numpy.diag_indices(nocc)] += 2.0 + dm[diag_indices(nocc)] += 2.0 return dm @@ -22,12 +22,12 @@ def make_rdm2_urlx(t1, t2, with_dm1=True): nocc, nvir = t1.shape nmo = nocc + nvir - goovv = (numpy.einsum("ia,jb->ijab", t1, t1) + t2) * 0.5 + goovv = (einsum("ia,jb->ijab", t1, t1) + t2) * 0.5 dovov = goovv.transpose(0, 2, 1, 3) * 2 - goovv.transpose(1, 2, 0, 3) - dm2 = numpy.zeros([nmo, nmo, nmo, nmo], dtype=t1.dtype) + dm2 = zeros([nmo, nmo, nmo, nmo], dtype=t1.dtype) - dovov = numpy.asarray(dovov) + dovov = asarray(dovov) dm2[:nocc, nocc:, :nocc, nocc:] = dovov dm2[:nocc, nocc:, :nocc, nocc:] += dovov.transpose(2, 3, 0, 1) dm2[nocc:, :nocc, nocc:, :nocc] = ( @@ -37,7 +37,7 @@ def make_rdm2_urlx(t1, t2, with_dm1=True): if with_dm1: dm1 = make_rdm1_ccsd_t1(t1) - dm1[numpy.diag_indices(nocc)] -= 2 + dm1[diag_indices(nocc)] -= 2 for i in range(nocc): dm2[i, i, :, :] += dm1 * 2 @@ -57,8 +57,8 @@ def make_rdm1_uccsd(ucc, relax=False): if relax: rdm1 = make_rdm1(ucc, ucc.t1, ucc.t2, ucc.l1, ucc.l2) else: - l1 = [numpy.zeros_like(ucc.t1[s]) for s in [0, 1]] - l2 = [numpy.zeros_like(ucc.t2[s]) for s in [0, 1, 2]] + l1 = [zeros_like(ucc.t1[s]) for s in [0, 1]] + l2 = [zeros_like(ucc.t2[s]) for s in [0, 1, 2]] rdm1 = make_rdm1(ucc, ucc.t1, ucc.t2, l1, l2) return rdm1 @@ -67,7 +67,7 @@ def make_rdm2_uccsd(ucc, relax=False, with_dm1=True): if relax: rdm2 = make_rdm2(ucc, ucc.t1, ucc.t2, ucc.l1, ucc.l2, with_dm1=with_dm1) else: - l1 = [numpy.zeros_like(ucc.t1[s]) for s in [0, 1]] - l2 = [numpy.zeros_like(ucc.t2[s]) for s in [0, 1, 2]] + l1 = [zeros_like(ucc.t1[s]) for s in [0, 1]] + l2 = [zeros_like(ucc.t2[s]) for s in [0, 1, 2]] rdm2 = make_rdm2(ucc, ucc.t1, ucc.t2, l1, l2, with_dm1=with_dm1) return rdm2 diff --git a/src/quemb/shared/external/lo_helper.py b/src/quemb/shared/external/lo_helper.py index 55af2927..0e8c1276 100644 --- a/src/quemb/shared/external/lo_helper.py +++ b/src/quemb/shared/external/lo_helper.py @@ -4,7 +4,8 @@ # The code has been slightly modified. # -import numpy +import numpy as np +from numpy import diag, where from numpy.linalg import eigh, matrix_power, norm @@ -21,7 +22,7 @@ def get_symm_mat_pow(A, p, check_symm=True, thresh=1.0e-8): assert norm(A - A.conj().T) < thresh e, u = eigh(A) - Ap = u @ numpy.diag(e**p) @ u.conj().T + Ap = u @ diag(e**p) @ u.conj().T return Ap @@ -60,8 +61,8 @@ def reorder_by_atom_(Clo, aoind_by_atom, S, thr=0.5): loshift = 0 for ia in range(natom): ra = aoind_by_atom[ia] - poplo_by_atom = numpy.sum(Clo_soao[ra] ** 2.0, axis=0) - loind_a = numpy.where(poplo_by_atom > thr)[0].tolist() + poplo_by_atom = np.sum(Clo_soao[ra] ** 2.0, axis=0) + loind_a = where(poplo_by_atom > thr)[0].tolist() loind_reorder += loind_a nlo_a = len(loind_a) loind_by_atom[ia] = list(range(loshift, loshift + nlo_a)) diff --git a/src/quemb/shared/external/optqn.py b/src/quemb/shared/external/optqn.py index f9b8c898..f68c1d5f 100644 --- a/src/quemb/shared/external/optqn.py +++ b/src/quemb/shared/external/optqn.py @@ -6,7 +6,7 @@ # The code has been slightly modified. # -import numpy +from numpy import array, empty, outer, zeros from numpy.linalg import inv, norm, pinv from quemb.molbe.helper import get_eri, get_scfObj @@ -54,14 +54,15 @@ def line_search_LF(func, xold, fold, dx, iter_): def trustRegion(func, xold, fold, Binv, c=0.5): - """Perform Trust Region Optimization. See - "A Broyden Trust Region Quasi-Newton Method - for Nonlinear Equations" (https://www.iaeng.org/IJCS/issues_v46/issue_3/IJCS_46_3_09.pdf) + """Perform Trust Region Optimization. + + See "A Broyden Trust Region Quasi-Newton Method + for Nonlinear Equations" (https://www.iaeng.org/IJCS/issues_v46/issue_3/IJCS_46_3_09.pdf)" Algorithm 1 for more information Parameters ---------- - func : function + func : typing.Callable Cost function xold : list or numpy.ndarray Current x_p (potentials in BE optimization) @@ -75,7 +76,7 @@ def trustRegion(func, xold, fold, Binv, c=0.5): Returns ------- - xnew, fnew + xnew, fnew: tuple x_{p+1} and f_{p+1}. These values are used to proceed with Broyden's Method. """ # c := initial trust radius (trust_radius = c^p) @@ -120,7 +121,7 @@ def trustRegion(func, xold, fold, Binv, c=0.5): ) tdx_sd = t * dx_sd diff = dx_gn - tdx_sd - # s = (-dx_sd.T@diff + numpy.sqrt((dx_sd.T@diff)**2 - + # s = (-dx_sd.T@diff + sqrt((dx_sd.T@diff)**2 - # norm(diff)**2*(norm(dx_sd)**2-(c ** microiter)**2))) # / (norm(dx_sd))**2 # s is largest value in [0, 1] s.t. ||dx|| \le trust radius @@ -129,7 +130,7 @@ def trustRegion(func, xold, fold, Binv, c=0.5): while norm(dx) > c**microiter and s > 0: s -= 0.001 dx = tdx_sd + s * diff - if prevdx is None or not numpy.all(dx == prevdx): + if prevdx is None or not all(dx == prevdx): # Actual Reduction := f(x_k) - f(x_k + dx) fnew = func(xold + dx) ared = 0.5 * (norm(fold) ** 2 - norm(fnew) ** 2) @@ -139,7 +140,7 @@ def trustRegion(func, xold, fold, Binv, c=0.5): # r = ared/pred \le rho ratio = ared / pred microiter += 1 - if prevdx is None or not numpy.all(dx == prevdx) and settings.PRINT_LEVEL > 2: + if prevdx is None or not all(dx == prevdx) and settings.PRINT_LEVEL > 2: print(" ||δx||: ", norm(dx), flush=True) print( " Reduction Ratio (Actual / Predicted): ", @@ -179,10 +180,10 @@ def __init__(self, func, x0, f0, J0, trust=0.5, max_space=500): self.fnew = None # new jacobian? self.fold = None # old jacobian? self.max_subspace = max_space - self.dxs = numpy.empty([self.max_subspace, self.n]) - self.fs = numpy.empty([self.max_subspace, self.n]) - self.us = numpy.empty([self.max_subspace, self.n]) # u_m = B_m @ f_m - self.vs = numpy.empty([self.max_subspace, self.n]) # v_m = B_0 @ f_{m+1} + self.dxs = empty([self.max_subspace, self.n]) + self.fs = empty([self.max_subspace, self.n]) + self.us = empty([self.max_subspace, self.n]) # u_m = B_m @ f_m + self.vs = empty([self.max_subspace, self.n]) # v_m = B_0 @ f_{m+1} self.B = None self.trust = trust @@ -191,7 +192,7 @@ def next_step(self, trust_region=False): self.xnew = self.x0 self.fnew = self.func(self.xnew) if self.f0 is None else self.f0 self.fs[0] = self.fnew.copy() - self.us[0] = numpy.dot(self.B0, self.fnew) + self.us[0] = self.B0 @ self.fnew self.Binv = self.B0.copy() # Book keeping @@ -203,7 +204,7 @@ def next_step(self, trust_region=False): self.fold = self.fnew.copy() if not self.iter_ == 0: - tmp__ = numpy.outer(dx_i - self.Binv @ df_i, dx_i @ self.Binv) / ( + tmp__ = outer(dx_i - self.Binv @ df_i, dx_i @ self.Binv) / ( dx_i @ self.Binv @ df_i ) self.Binv += tmp__ @@ -220,7 +221,7 @@ def next_step(self, trust_region=False): ) # udpate vs, dxs, and fs - self.vs[self.iter_] = numpy.dot(self.B0, self.fnew) + self.vs[self.iter_] = self.B0 @ self.fnew self.dxs[self.iter_] = self.xnew - self.xold self.fs[self.iter_ + 1] = self.fnew.copy() @@ -284,12 +285,12 @@ def get_be_error_jacobian(Nfrag, Fobjs, jac_solver="HF"): M4 C2-2 E3 """ N_ = sum(Ncout) - J = numpy.zeros((N_ + 1, N_ + 1)) + J = zeros((N_ + 1, N_ + 1)) cout = 0 for findx, fobj in enumerate(Fobjs): J[cout : Ncout[findx] + cout, cout : Ncout[findx] + cout] = Jes[findx] - J[cout : Ncout[findx] + cout, N_:] = numpy.array(xes[findx]).reshape(-1, 1) + J[cout : Ncout[findx] + cout, N_:] = array(xes[findx]).reshape(-1, 1) J[N_:, cout : Ncout[findx] + cout] = ys[findx] coutc = 0 @@ -299,7 +300,7 @@ def get_be_error_jacobian(Nfrag, Fobjs, jac_solver="HF"): start_ = sum(Ncout[: fobj.center[cindx]]) end_ = start_ + Ncout[fobj.center[cindx]] J[cout + coutc_ : cout + coutc, start_:end_] += Jcs[fobj.center[cindx]] - J[cout + coutc_ : cout + coutc, N_:] += numpy.array( + J[cout + coutc_ : cout + coutc, N_:] += array( xcs[fobj.center[cindx]] ).reshape(-1, 1) coutc_ = coutc @@ -312,10 +313,7 @@ def get_be_error_jacobian(Nfrag, Fobjs, jac_solver="HF"): def get_atbe_Jblock_frag(fobj, res_func): vpots = get_vpots_frag(fobj.nao, fobj.edge_idx, fobj.fsites) eri_ = get_eri(fobj.dname, fobj.nao, eri_file=fobj.eri_file) - dm0 = ( - numpy.dot(fobj._mo_coeffs[:, : fobj.nsocc], fobj._mo_coeffs[:, : fobj.nsocc].T) - * 2.0 - ) + dm0 = 2.0 * (fobj._mo_coeffs[:, : fobj.nsocc] @ fobj._mo_coeffs[:, : fobj.nsocc].T) mf_ = get_scfObj(fobj.fock + fobj.heff, eri_, fobj.nsocc, dm0=dm0) dPs, dP_mu = res_func(mf_, vpots, eri_, fobj.nsocc) @@ -369,8 +367,8 @@ def get_atbe_Jblock_frag(fobj, res_func): # edge xe.append(dP_mu[edge[j_], edge[k_]]) cout += 1 - Je = numpy.array(Je).T - Jc = numpy.array(Jc).T + Je = array(Je).T + Jc = array(Jc).T alpha = 0.0 for fidx, _ in enumerate(fobj.fsites): @@ -402,12 +400,12 @@ def get_be_error_jacobian_selffrag(self, jac_solver="HF"): Jes, _, xes, xcs, ys, alphas, Ncout = get_atbe_Jblock_frag(self.Fobjs[0], res_func) N_ = Ncout - J = numpy.zeros((N_ + 1, N_ + 1)) + J = zeros((N_ + 1, N_ + 1)) J[:Ncout, :Ncout] = Jes - J[:Ncout, N_:] = numpy.array(xes).reshape(-1, 1) + J[:Ncout, N_:] = array(xes).reshape(-1, 1) J[N_:, :Ncout] = ys - J[:Ncout, N_:] += numpy.array([*xcs, *xcs]).reshape(-1, 1) + J[:Ncout, N_:] += array([*xcs, *xcs]).reshape(-1, 1) J[N_:, N_:] = alphas return J @@ -433,7 +431,7 @@ def mp2res_func(mf, vpots, eri, nsocc): no = nsocc dPs_an = get_dPmp2_batch_r(C, moe, eri, no, vpots, aorep=True) - dPs_an = numpy.array([dp_ * 0.5 for dp_ in dPs_an]) + dPs_an = array([dp_ * 0.5 for dp_ in dPs_an]) dP_mu = dPs_an[-1] return dPs_an[:-1], dP_mu @@ -462,13 +460,13 @@ def get_vpots_frag(nao, edge_idx, fsites): if j__ > k__: continue - tmppot = numpy.zeros((nao, nao)) + tmppot = zeros((nao, nao)) tmppot[edge_[j__], edge_[k__]] = tmppot[edge_[k__], edge_[j__]] = 1 vpots.append(tmppot) # only the centers # outer edges not included - tmppot = numpy.zeros((nao, nao)) + tmppot = zeros((nao, nao)) for fidx, fval in enumerate(fsites): if not any(fidx in sublist for sublist in edge_idx): tmppot[fidx, fidx] = -1 diff --git a/src/quemb/shared/external/uccsd_eri.py b/src/quemb/shared/external/uccsd_eri.py index 8c513cfd..41646e21 100644 --- a/src/quemb/shared/external/uccsd_eri.py +++ b/src/quemb/shared/external/uccsd_eri.py @@ -1,4 +1,4 @@ -import numpy +from numpy import einsum from pyscf.cc.uccsd import _make_eris_incore @@ -12,13 +12,12 @@ def make_eris_incore(mycc, Vss, Vos, mo_coeff=None, ao2mofn=None, frozen=False): def frank_get_veff(dm, Vss, Vos): veffss = [ - numpy.einsum("pqrs,sr->pq", Vss[s], dm[s]) - - numpy.einsum("psrq,sr->pq", Vss[s], dm[s]) + einsum("pqrs,sr->pq", Vss[s], dm[s]) - einsum("psrq,sr->pq", Vss[s], dm[s]) for s in [0, 1] ] veffos = [ - numpy.einsum("pqrs,sr->pq", Vos, dm[1]), - numpy.einsum("pqrs,qp->rs", Vos, dm[0]), + einsum("pqrs,sr->pq", Vos, dm[1]), + einsum("pqrs,qp->rs", Vos, dm[0]), ] veff = [veffss[s] + veffos[s] for s in [0, 1]] diff --git a/src/quemb/shared/external/unrestricted_utils.py b/src/quemb/shared/external/unrestricted_utils.py index a94588d1..ac6a3736 100644 --- a/src/quemb/shared/external/unrestricted_utils.py +++ b/src/quemb/shared/external/unrestricted_utils.py @@ -3,7 +3,7 @@ import ctypes import h5py -import numpy +from numpy import empty from numpy.linalg import multi_dot from pyscf import ao2mo, lib, scf @@ -139,11 +139,11 @@ def _convert_eri_gen(origsym, targetsym, eri, norb1, norb2): fn = getattr(libao2mo, "AO2MOrestore_nr%sto%s_gen" % (origsym, targetsym)) if targetsym == 1: - eri_out = numpy.empty([norb1, norb1, norb2, norb2]) + eri_out = empty([norb1, norb1, norb2, norb2]) elif targetsym == 4: npair1 = norb1 * (norb1 + 1) // 2 npair2 = norb2 * (norb2 + 1) // 2 - eri_out = numpy.empty([npair1, npair2]) + eri_out = empty([npair1, npair2]) fn( eri.ctypes.data_as(ctypes.c_void_p), diff --git a/src/quemb/shared/helper.py b/src/quemb/shared/helper.py index df5bc037..412fc5b0 100644 --- a/src/quemb/shared/helper.py +++ b/src/quemb/shared/helper.py @@ -1,4 +1,8 @@ -from typing import Any, Callable, Optional, TypeVar +from collections.abc import Iterable +from inspect import signature +from itertools import islice +from pathlib import Path +from typing import Any, Callable, TypeVar Function = TypeVar("Function", bound=Callable) @@ -7,7 +11,7 @@ # This is **intentional**. # The inner function `update_doc` takes a function # and returns a function **with** the exact same signature. -def add_docstring(doc: Optional[str]) -> Callable[[Function], Function]: +def add_docstring(doc: str | None) -> Callable[[Function], Function]: """Add a docstring to a function as decorator. Is useful for programmatically generating docstrings. @@ -40,6 +44,30 @@ def copy_docstring(f: Callable) -> Callable[[Function], Function]: return add_docstring(f.__doc__) +def _get_init_docstring(obj: type) -> str: + sig = signature(obj.__init__) # type: ignore[misc] + docstring = """Initialization + +Parameters +---------- +""" + # we want to skip `self` + for var in islice(sig.parameters.values(), 1, None): + docstring += f"{var.name}: {var.annotation}\n" + return docstring + + +def add_init_docstring(obj: type) -> type: + """Add a sensible docstring to the __init__ method of an attrs class + + Makes only sense if the attributes are type-annotated. + Is a stopgap measure until https://github.com/sphinx-doc/sphinx/issues/10682 + is solved. + """ + obj.__init__.__doc__ = _get_init_docstring(obj) # type: ignore[misc] + return obj + + def unused(*args: Any) -> None: pass @@ -62,3 +90,9 @@ def ncore_(z: int) -> int: else: raise ValueError("Ncore not computed in helper.ncore(), add it yourself!") return nc + + +def delete_multiple_files(*args: Iterable[Path]) -> None: + for files in args: + for file in files: + file.unlink() diff --git a/src/quemb/shared/io.py b/src/quemb/shared/io.py index f4955bf3..c4c1a224 100644 --- a/src/quemb/shared/io.py +++ b/src/quemb/shared/io.py @@ -1,6 +1,5 @@ from collections.abc import Sequence from pathlib import Path -from typing import Optional from pyscf.tools.cubegen import orbital @@ -11,8 +10,8 @@ def write_cube( be_object: molbe.BE, cube_file_path: PathLike, - fragment_idx: Optional[Sequence[int]] = None, - cubegen_kwargs: Optional[KwargDict] = None, + fragment_idx: Sequence[int] | None = None, + cubegen_kwargs: KwargDict | None = None, ) -> None: """Write cube files of embedding orbitals from a BE object. @@ -33,11 +32,11 @@ def write_cube( if not isinstance(be_object, molbe.BE): raise NotImplementedError("Support for Periodic BE not implemented yet.") if fragment_idx is None: - fragment_idx = range(be_object.Nfrag) + fragment_idx = range(be_object.fobj.Nfrag) for idx in fragment_idx: for emb_orb_idx in range(be_object.Fobjs[idx].TA.shape[1]): orbital( - be_object.mol, + be_object.fobj.mol, cube_file_path / f"frag_{idx}_orb_{emb_orb_idx}.cube", be_object.Fobjs[idx].TA[:, emb_orb_idx], **cubegen_kwargs, diff --git a/src/quemb/shared/manage_scratch.py b/src/quemb/shared/manage_scratch.py index e572e0cb..31db2397 100644 --- a/src/quemb/shared/manage_scratch.py +++ b/src/quemb/shared/manage_scratch.py @@ -1,10 +1,12 @@ from __future__ import annotations +import atexit import os +from functools import partial from pathlib import Path from shutil import rmtree from types import TracebackType -from typing import Annotated, Final, Literal, Optional +from typing import Annotated, Final, Literal from attr import define, field @@ -12,40 +14,76 @@ from quemb.shared.typing import PathLike -def _to_abs_path(pathlike: PathLike) -> Path: - return Path(pathlike).resolve() +def _determine_path( + root: PathLike | None = None, + subdir_prefix: str | None = None, +) -> Path: + """Find a good path name for the scratch directory. + + The naming scheme is :python:`f"{root}/{subdir_prefix}{SLURM_JOB_ID}"` + on systems with :python:`SLURM`. + If :python:`SLURM` is not available, then the process ID is used instead. + """ + scratch_root = Path(root) if root else Path(settings.SCRATCH) + subdir_prefix = "QuEmb_" if subdir_prefix is None else subdir_prefix + if "SLURM_JOB_ID" in os.environ: + # we can safely assume that the SLURM_JOB_ID is unique + subdir = Path(f"{subdir_prefix}{os.environ['SLURM_JOB_ID']}/") + else: + # We cannot safely assume that PIDs are unique + id = os.getpid() + subdir = Path(f"{subdir_prefix}{id}/") + while (scratch_root / subdir).exists(): + id = id + 1 + subdir = Path(f"{subdir_prefix}{id}/") + return scratch_root / subdir + + +def _get_abs_path(pathlike: PathLike | None) -> Path: + """Return valid path names for the :class:`WorkDir` + + Ensure that absolute paths are returned. + if :class:`None` is given as argument, then the path name is automatically + determined. + """ + if pathlike is None: + return _determine_path().resolve() + else: + return Path(pathlike).resolve() @define(order=False) class WorkDir: """Manage a scratch area. - Upon initialisation of the object the workdir `path` is created, + Upon initialisation of the object the workdir :python:`path` is created, if it does not exist yet. If it already exists, it is ensured, that it is empty. - Internally the `path` will be stored as absolute. - - If `do_cleanup` is true, then the scratch area is deleted, - when if `self.cleanup` is called. - - Not that the `/` is overloaded for this class and it can be used - as `pathlib.Path` in that regard, see example below. - - - The `WorkDir` also exists as a ContextManager; + One can either enter a :python:`path` themselves, or if it is :class:`None`, + then the path is automatically determined by the environment, + i.e. are we on SLURM, where is the scratch etc. + Read more at :func:`from_environment` for more details. + + Note that the :python:`/` is overloaded for this class and it can be used + as :python:`pathlib.Path` in that regard, see example below. + + If :python:`cleanup_at_end` is true, + then :func:`cleanup` method is registered to be called when + the program terminates with no errors and deletes the scratch directory. + The :python:`WorkDir` also exists as a ContextManager; then the cleanup is performed when leaving the ContextManager. - See an example below. + Again, assuming that :python:`cleanup_at_end` is true. Examples -------- - >>> with WorkDir('./test_dir') as scratch: + >>> with WorkDir('./test_dir', cleanup_at_end=True) as scratch: >>> with open(scratch / 'test.txt', 'w') as f: >>> f.write('hello world') './test_dir' does not exist anymore, if the outer contextmanager is left without errors. """ - path: Final[Annotated[Path, "An absolute path"]] = field(converter=_to_abs_path) + path: Final[Annotated[Path, "An absolute path"]] = field(converter=_get_abs_path) cleanup_at_end: Final[bool] = True # The __init__ is automatically created @@ -55,17 +93,19 @@ def __attrs_post_init__(self) -> None: self.path.mkdir(parents=True, exist_ok=True) if any(self.path.iterdir()): raise ValueError("scratch_area has to be empty.") + if self.cleanup_at_end: + atexit.register(partial(self.cleanup, ignore_error=True)) def __enter__(self) -> WorkDir: return self def __exit__( self, - type_: Optional[type[BaseException]], - value: Optional[BaseException], - traceback: Optional[TracebackType], + type_: type[BaseException] | None, + value: BaseException | None, + traceback: TracebackType | None, ) -> Literal[False]: - if value is None: + if self.cleanup_at_end: self.cleanup() return False @@ -73,61 +113,44 @@ def __exit__( def from_environment( cls, *, - user_defined_root: Optional[PathLike] = None, - prefix: str = "QuEmb_", - do_cleanup: bool = True, + user_defined_root: PathLike | None = None, + prefix: str | None = None, + cleanup_at_end: bool = True, ) -> WorkDir: """Create a WorkDir based on the environment. - The naming scheme is `${user_defined_root}/${prefix}${SLURM_JOB_ID}` - on systems with `SLURM`. - If `SLURM` is not available, then the process ID is used instead. + The naming scheme is :python:`f"{user_defined_root}/{prefix}{SLURM_JOB_ID}"` + on systems with :python:`SLURM`. + If :python:`SLURM` is not available, then the process ID is used instead. Parameters ---------- - user_defined_root: PathLike, optional + user_defined_root: The root directory where to create temporary directories - e.g. `/tmp` or `/scratch`. - If `None`, then the value from `quemb.settings.SCRATCH` is taken. - prefix: str, default: "QuEmb_" + e.g. :bash:`/tmp` or :bash:`/scratch`. + If :class:`None`, then the :python:`SCRATCH` + value from :class:`quemb.shared.config.Settings` + is taken. + prefix: The prefix for the subdirectory. - do_cleanup: bool, default: True - Perform cleanup when calling `self.cleanup`. - - Returns - ------- - WorkDir - A ready to use `WorkDir` + cleanup_at_end: + Perform cleanup when calling :python:`self.cleanup`. """ - scratch_root = ( - Path(user_defined_root) if user_defined_root else Path(settings.SCRATCH) - ) - - if "SLURM_JOB_ID" in os.environ: - # we can safely assume that the SLURM_JOB_ID is unique - subdir = Path(f"{prefix}{os.environ['SLURM_JOB_ID']}/") - else: - # We cannot safely assume that PIDs are unique - id = os.getpid() - subdir = Path(f"{prefix}{id}/") - while (scratch_root / subdir).exists(): - id = id + 1 - subdir = Path(f"{prefix}{id}/") - return cls(scratch_root / subdir, do_cleanup) - - def cleanup(self, force_cleanup: bool = False) -> None: + return cls(_determine_path(user_defined_root, prefix), cleanup_at_end) + + def cleanup(self, ignore_error: bool = False) -> None: """Conditionally cleanup the working directory. Parameters ---------- - force_cleanup : bool, optional - If the instance was initialized with `cleanup_at_end=True`, - or the argument `force_cleanup` is given, then - the working directory is deleted. - Otherwise nothing happens. + ignore_errors : + Ignore :class:`FileNotFoundError`, and only that exception, when deleting. """ - if self.cleanup_at_end or force_cleanup: + try: rmtree(self.path) + except FileNotFoundError as e: + if not ignore_error: + raise e def __fspath__(self) -> str: return self.path.__fspath__() diff --git a/src/quemb/shared/typing.py b/src/quemb/shared/typing.py index f9451123..802876ba 100644 --- a/src/quemb/shared/typing.py +++ b/src/quemb/shared/typing.py @@ -5,7 +5,7 @@ Inspired by https://stackoverflow.com/questions/75495212/type-hinting-numpy-arrays-and-batches -Note that most numpy functions return `ndarray[Any, Any]` +Note that most numpy functions return :python:`ndarray[Any, Any]` i.e. the type is mostly useful to document intent to the developer. """ @@ -19,17 +19,32 @@ # Vector[float64] should also be allowed. # Also see here: # https://stackoverflow.com/questions/61568462/what-does-typevara-b-covariant-true-mean +#: Type annotation of a generic covariant type. T_dtype_co = TypeVar("T_dtype_co", bound=np.generic, covariant=True) +# Currently we can define :code:`Matrix` and higher order tensors +# only with shape :code`Tuple[int, ...]` because of +# https://github.com/numpy/numpy/issues/27957 +# make the typechecks more strict over time, when shape checking finally comes to numpy. + +#: Type annotation of a vector. Vector = np.ndarray[Tuple[int], np.dtype[T_dtype_co]] -Matrix = np.ndarray[Tuple[int, int], np.dtype[T_dtype_co]] -Tensor3D = np.ndarray[Tuple[int, int, int], np.dtype[T_dtype_co]] -Tensor4D = np.ndarray[Tuple[int, int, int, int], np.dtype[T_dtype_co]] -Tensor5D = np.ndarray[Tuple[int, int, int, int, int], np.dtype[T_dtype_co]] -Tensor6D = np.ndarray[Tuple[int, int, int, int, int, int], np.dtype[T_dtype_co]] -Tensor7D = np.ndarray[Tuple[int, int, int, int, int, int, int], np.dtype[T_dtype_co]] +#: Type annotation of a matrix. +Matrix = np.ndarray[Tuple[int, ...], np.dtype[T_dtype_co]] +#: Type annotation of a tensor. +Tensor3D = np.ndarray[Tuple[int, ...], np.dtype[T_dtype_co]] +#: Type annotation of a tensor. +Tensor4D = np.ndarray[Tuple[int, ...], np.dtype[T_dtype_co]] +#: Type annotation of a tensor. +Tensor5D = np.ndarray[Tuple[int, ...], np.dtype[T_dtype_co]] +#: Type annotation of a tensor. +Tensor6D = np.ndarray[Tuple[int, ...], np.dtype[T_dtype_co]] +#: Type annotation of a tensor. +Tensor7D = np.ndarray[Tuple[int, ...], np.dtype[T_dtype_co]] +#: Type annotation of a tensor. Tensor = np.ndarray[Tuple[int, ...], np.dtype[T_dtype_co]] - +#: Type annotation for pathlike objects. PathLike: TypeAlias = str | os.PathLike +#: Type annotation for dictionaries holding keyword arguments. KwargDict: TypeAlias = Dict[str, Any] diff --git a/tests/chem_dm_kBE_test.py b/tests/chem_dm_kBE_test.py index dff2ceea..9f720de1 100644 --- a/tests/chem_dm_kBE_test.py +++ b/tests/chem_dm_kBE_test.py @@ -8,7 +8,7 @@ import unittest -import numpy +from numpy import eye from pyscf.pbc import df, gto, scf from quemb.kbe import BE, fragpart @@ -29,7 +29,7 @@ def test_kc2_sto3g_be1_chempot(self) -> None: b = 1.0 c = 12.0 - lat = numpy.eye(3) + lat = eye(3) lat[0, 0] = a lat[1, 1] = b lat[2, 2] = c @@ -54,7 +54,7 @@ def test_kc4_sto3g_be2_density(self) -> None: b = 1.0 c = 12.0 - lat = numpy.eye(3) + lat = eye(3) lat[0, 0] = a lat[1, 1] = b lat[2, 2] = c diff --git a/tests/molbe_octane_get_rdms_test.py b/tests/molbe_octane_get_rdms_test.py index 75bba445..2dde6db2 100644 --- a/tests/molbe_octane_get_rdms_test.py +++ b/tests/molbe_octane_get_rdms_test.py @@ -67,4 +67,5 @@ def test_rdm(): assert np.isclose(mybe.ebe_tot, -310.3311676424482) -test_rdm() +if __name__ == "__main__": + test_rdm() diff --git a/tests/molbe_octane_test.py b/tests/molbe_octane_test.py index 3a01b7ce..f3dd3482 100644 --- a/tests/molbe_octane_test.py +++ b/tests/molbe_octane_test.py @@ -6,44 +6,28 @@ from typing import Tuple import numpy as np -import pytest -from pyscf import cc, gto, scf +from pyscf import gto, scf from quemb.molbe import BE, fragpart from quemb.shared.io import write_cube -# TODO: actually add meaningful tests for energies etc. -# At the moment the test fails already for technical reasons. - -@pytest.mark.skipif( - not os.getenv("QUEMB_DO_KNOWN_TO_FAIL_TESTS") == "true", - reason="This test is known to fail.", -) def test_octane_molbe() -> None: # Prepare octane molecule mol, mf = prepare_octane() - # Perform CCSD calculation to get reference energy for comparison - mc = cc.CCSD(mf, frozen=8) - mc.verbose = 0 - ccsd_ecorr = mc.kernel()[0] - print(f"*** CCSD Correlation Energy: {ccsd_ecorr:>14.8f} Ha", flush=True) - - # initialize fragments (use frozen core approximation) - fobj = fragpart(be_type="be2", mol=mol, frozen_core=True) + # initialize fragments (without using frozen core approximation) + fobj = fragpart(be_type="be2", mol=mol, frozen_core=False) # Initialize BE mybe = BE(mf, fobj) # Perform BE density matching. - # Uses 20 procs, each fragment calculation assigned OMP_NUM_THREADS to 4 - # effectively running 5 fragment calculations in parallel - mybe.optimize(solver="CCSD", nproc=20, ompnum=4) + # Uses 4 procs, each fragment calculation assigned OMP_NUM_THREADS to 2 + # effectively running 2 fragment calculations in parallel + mybe.optimize(solver="CCSD", nproc=4, ompnum=2) - # Compute error - be_ecorr = mybe.ebe_tot - mybe.ebe_hf - err_ = (ccsd_ecorr - be_ecorr) * 100.0 / ccsd_ecorr - print(f"*** BE2 Correlation Energy Error (%) : {err_:>8.4f} %") + assert np.isclose(mybe.ebe_tot, -310.3347211309688) + assert np.isclose(mybe.ebe_hf, -309.7847696458918) def test_cubegen() -> None: @@ -65,9 +49,7 @@ def test_cubegen() -> None: reference_content = np.fromstring( "".join(f.read().split("\n")[2:]), sep=" ", dtype=float ) - assert np.isclose( - cube_content, reference_content - ).all(), "Cube file content does not match reference content." + assert np.isclose(cube_content, reference_content).all() def prepare_octane() -> Tuple[gto.Mole, scf.hf.RHF]: diff --git a/tests/molbe_oneshot_rbe_hcore_test.py b/tests/molbe_oneshot_rbe_hcore_test.py index 90e8dd13..a50014b8 100644 --- a/tests/molbe_oneshot_rbe_hcore_test.py +++ b/tests/molbe_oneshot_rbe_hcore_test.py @@ -71,7 +71,7 @@ def test_QM_MM_BE(): use_df=False, # density fitting charge=0, # charge of QM region spin=0, # spin of QM region - nproc=1, # number of processors to parallize across + nproc=4, # number of processors to parallize across ompnum=2, be_type="be2", # BE type: this sets the fragment size. frozen_core=True, # Frozen core diff --git a/tests/molbe_oneshot_rbe_qmmm-fromchk_test.py b/tests/molbe_oneshot_rbe_qmmm-fromchk_test.py index d4a5be3b..2949a5c9 100644 --- a/tests/molbe_oneshot_rbe_qmmm-fromchk_test.py +++ b/tests/molbe_oneshot_rbe_qmmm-fromchk_test.py @@ -17,7 +17,7 @@ @pytest.mark.skipif( not os.getenv("QUEMB_DO_KNOWN_TO_FAIL_TESTS") == "true", - reason="This test is known to fail because the check file " "does not exist.", + reason="This test is known to fail because the check file does not exist.", ) def test_rbe_qmmm_fromchk(): charges = [-0.2, -0.1, 0.15, 0.2] diff --git a/tests/scratch_manager_test.py b/tests/scratch_manager_test.py index c971e82c..a67c8559 100644 --- a/tests/scratch_manager_test.py +++ b/tests/scratch_manager_test.py @@ -27,7 +27,7 @@ def test_keep_upon_error() -> None: with raises(ValueError): with WorkDir(my_tmp): raise ValueError - assert my_tmp.exists() + assert not my_tmp.exists() with WorkDir(my_tmp): pass @@ -77,7 +77,9 @@ def test_creation_PID() -> None: def test_dunder_methods() -> None: - "Test if we can use an instance of `WorkDir` as if it was a `Path`" + """Test if we can use an instance of :class:`quemb.shared.manage_scratch.WorkDir` + as if it was a :class:`pathlib.Path` + """ with WorkDir(path=Path("./scratch")) as scratch: with open(scratch / "test.txt", "w") as f: f.write("hello world") diff --git a/tests/ube-oneshot_test.py b/tests/ube-oneshot_test.py index 452efaeb..1827c008 100644 --- a/tests/ube-oneshot_test.py +++ b/tests/ube-oneshot_test.py @@ -109,7 +109,7 @@ def molecular_unrestricted_oneshot_test( mf.kernel() fobj = fragpart(frag_type="autogen", be_type=be_type, mol=mol, frozen_core=frz) mybe = UBE(mf, fobj) - mybe.oneshot(solver="UCCSD", nproc=1, calc_frag_energy=True, clean_eri=True) + mybe.oneshot(solver="UCCSD", nproc=1) self.assertAlmostEqual( mybe.ebe_tot - mybe.uhf_full_e, exp_result, From 1ae212dd3b56887f8a44ffbfa77aaf583126bb6d Mon Sep 17 00:00:00 2001 From: Shaun Weatherly Date: Tue, 14 Jan 2025 15:16:43 -0500 Subject: [PATCH 06/96] Fixes for scratch management in `solver` and `helper` modules. --- src/quemb/molbe/solver.py | 9 +++++---- 1 file changed, 5 insertions(+), 4 deletions(-) diff --git a/src/quemb/molbe/solver.py b/src/quemb/molbe/solver.py index 636675c2..8b04b2b4 100644 --- a/src/quemb/molbe/solver.py +++ b/src/quemb/molbe/solver.py @@ -17,6 +17,7 @@ zeros_like, ) from numpy.linalg import multi_dot +from pathlib import PurePath from pyscf import ao2mo, cc, fci, mcscf, mp from pyscf.cc.ccsd_rdm import make_rdm2 from pyscf.scf.hf import RHF @@ -894,7 +895,7 @@ def solve_block2( from pyscf import dmrgscf # noqa: PLC0415 # optional module orbs = mf.mo_coeff - + scratch = str(PurePath(frag_scratch)) mc = mcscf.CASCI(mf, DMRG_args.norb, DMRG_args.nelec) mc.fcisolver = dmrgscf.DMRGCI(mf.mol) # Sweep scheduling @@ -908,10 +909,10 @@ def solve_block2( mc.fcisolver.twodot_to_onedot = DMRG_args.twodot_to_onedot mc.fcisolver.maxIter = DMRG_args.max_iter mc.fcisolver.block_extra_keyword = DMRG_args.block_extra_keyword - mc.fcisolver.scratchDirectory = str(frag_scratch) - mc.fcisolver.runtimeDir = str(frag_scratch) + mc.fcisolver.scratchDirectory = scratch + mc.fcisolver.runtimeDir = scratch mc.fcisolver.memory = DMRG_args.max_mem - os.chdir(frag_scratch) + os.chdir(scratch) mc.kernel(orbs) rdm1, rdm2 = dmrgscf.DMRGCI.make_rdm12( From c15af03fd78faf8736528ad9bbc043fffb690501 Mon Sep 17 00:00:00 2001 From: Shaun Weatherly Date: Tue, 14 Jan 2025 16:06:44 -0500 Subject: [PATCH 07/96] Added `DMRG_ArgsUser` to `TestBE_DMRG` --- tests/dmrg_molBE_test.py | 12 +++++++----- 1 file changed, 7 insertions(+), 5 deletions(-) diff --git a/tests/dmrg_molBE_test.py b/tests/dmrg_molBE_test.py index 45b0397a..3dcf8cab 100644 --- a/tests/dmrg_molBE_test.py +++ b/tests/dmrg_molBE_test.py @@ -10,6 +10,7 @@ from pyscf import gto, scf from quemb.molbe import BE, fragpart +from quemb.molbe.solver import DMRG_ArgsUser try: from pyscf import dmrgscf @@ -42,12 +43,13 @@ def molecular_DMRG_test( fobj = fragpart(frag_type=frag_type, be_type=be_type, mol=mol) mybe = BE(mf, fobj, lo_method="pipek", pop_method="lowdin") mybe.oneshot( - solver="block2", - scratch_dir=str(tmp), - maxM=int(maxM), - maxIter=30, - force_cleanup=True, + solver="block2", # or 'DMRG', 'DMRGSCF', 'DMRGCI' + solver_args=DMRG_ArgsUser( + maxM=100, # Max fragment bond dimension + force_cleanup=True, # Remove all fragment DMRG tmpfiles + ), ) + self.assertAlmostEqual( mybe.ebe_tot, target, From e2f5a1b428d89bbcc420c81750cd3b55b36aa0aa Mon Sep 17 00:00:00 2001 From: Shaun Weatherly Date: Tue, 14 Jan 2025 16:23:16 -0500 Subject: [PATCH 08/96] Fixed incorrect definition of `ebe_tot` as `rets[0]`, which is only the correlation energy. --- src/quemb/molbe/mbe.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/quemb/molbe/mbe.py b/src/quemb/molbe/mbe.py index 73c77b30..7a5730a6 100644 --- a/src/quemb/molbe/mbe.py +++ b/src/quemb/molbe/mbe.py @@ -948,7 +948,7 @@ def oneshot( print_energy_cumulant( rets[0], rets[1][1], rets[1][0] + rets[1][2], self.ebe_hf ) - self.ebe_tot = rets[0] + self.ebe_tot = rets[0] + self.ebe_hf else: print_energy_noncumulant( rets[0], rets[1][0], rets[1][2], rets[1][1], self.ebe_hf, self.enuc From f44483726928d7726ef34d56ced030c18755de24 Mon Sep 17 00:00:00 2001 From: Shaun Weatherly Date: Tue, 14 Jan 2025 16:27:05 -0500 Subject: [PATCH 09/96] Make `helper.delete_multiple_files` recursive. --- src/quemb/shared/helper.py | 11 ++++++----- 1 file changed, 6 insertions(+), 5 deletions(-) diff --git a/src/quemb/shared/helper.py b/src/quemb/shared/helper.py index 9d28368a..75c8a7be 100644 --- a/src/quemb/shared/helper.py +++ b/src/quemb/shared/helper.py @@ -93,8 +93,9 @@ def ncore_(z: int) -> int: def delete_multiple_files(*args: Iterable[Path]) -> None: - for file in args: - if file.is_file(): - file.unlink() - else: - delete_multiple_files(file.iterdir()) \ No newline at end of file + for files in args: + for file in files: + if file.is_file(): + file.unlink() + else: + delete_multiple_files(file.iterdir()) From 3e3d3d1a305b5d549525713cea9d1b1dd5f4c821 Mon Sep 17 00:00:00 2001 From: Shaun Weatherly Date: Tue, 14 Jan 2025 16:28:07 -0500 Subject: [PATCH 10/96] Make `use_cumulant=True` by default in `solver_block2`. --- src/quemb/molbe/solver.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/quemb/molbe/solver.py b/src/quemb/molbe/solver.py index 8b04b2b4..6b577a6b 100644 --- a/src/quemb/molbe/solver.py +++ b/src/quemb/molbe/solver.py @@ -867,7 +867,7 @@ def solve_block2( nocc: int, frag_scratch: WorkDir, DMRG_args: DMRG_ArgsUser, - use_cumulant: bool, + use_cumulant: bool = True, ): """DMRG fragment solver using the pyscf.dmrgscf wrapper. From ab10c5d14ff9e133c3e2dd435c17c1ca78887d65 Mon Sep 17 00:00:00 2001 From: Shaun Weatherly Date: Tue, 14 Jan 2025 16:28:35 -0500 Subject: [PATCH 11/96] Modify `molecular_DMRG_test` --- tests/dmrg_molBE_test.py | 4 +++- 1 file changed, 3 insertions(+), 1 deletion(-) diff --git a/tests/dmrg_molBE_test.py b/tests/dmrg_molBE_test.py index 3dcf8cab..67e27961 100644 --- a/tests/dmrg_molBE_test.py +++ b/tests/dmrg_molBE_test.py @@ -45,7 +45,9 @@ def molecular_DMRG_test( mybe.oneshot( solver="block2", # or 'DMRG', 'DMRGSCF', 'DMRGCI' solver_args=DMRG_ArgsUser( - maxM=100, # Max fragment bond dimension + maxM=maxM, # Max fragment bond dimension + max_iter=60, + max_mem=1, force_cleanup=True, # Remove all fragment DMRG tmpfiles ), ) From 65299ddddf338c4285328477fd5b9e2d7f23a8de Mon Sep 17 00:00:00 2001 From: Shaun Weatherly Date: Tue, 14 Jan 2025 16:34:27 -0500 Subject: [PATCH 12/96] Redundant fixes for `lo` module. --- src/quemb/molbe/lo.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/quemb/molbe/lo.py b/src/quemb/molbe/lo.py index 6ab763e0..e26e6dfc 100644 --- a/src/quemb/molbe/lo.py +++ b/src/quemb/molbe/lo.py @@ -360,7 +360,7 @@ def localize( W_ = C_ @ W_ self.W = get_loc( - self.mol, W_, "PM", pop_method=pop_method, init_guess=init_guess + self.mf.mol, W_, "PM", pop_method=pop_method, init_guess=init_guess ) if not self.frozen_core: From 3514d65c0cc4391acbead31ab866b9f57e38790d Mon Sep 17 00:00:00 2001 From: Shaun Weatherly Date: Tue, 14 Jan 2025 16:35:38 -0500 Subject: [PATCH 13/96] Sort imports in `solver` --- src/quemb/molbe/solver.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/quemb/molbe/solver.py b/src/quemb/molbe/solver.py index 4555b8d7..9d011bd3 100644 --- a/src/quemb/molbe/solver.py +++ b/src/quemb/molbe/solver.py @@ -2,6 +2,7 @@ import os from abc import ABC +from pathlib import PurePath from typing import Final from attrs import Factory, define, field @@ -17,7 +18,6 @@ zeros_like, ) from numpy.linalg import multi_dot -from pathlib import PurePath from pyscf import ao2mo, cc, fci, mcscf, mp from pyscf.cc.ccsd_rdm import make_rdm2 from pyscf.scf.hf import RHF From a9be377eb79767dcd0da0877435dbe1e35a15198 Mon Sep 17 00:00:00 2001 From: Shaun Weatherly Date: Tue, 14 Jan 2025 16:36:48 -0500 Subject: [PATCH 14/96] Remove extra blank lines. --- src/quemb/shared/helper.py | 1 - 1 file changed, 1 deletion(-) diff --git a/src/quemb/shared/helper.py b/src/quemb/shared/helper.py index 11e6d044..75c8a7be 100644 --- a/src/quemb/shared/helper.py +++ b/src/quemb/shared/helper.py @@ -99,4 +99,3 @@ def delete_multiple_files(*args: Iterable[Path]) -> None: file.unlink() else: delete_multiple_files(file.iterdir()) - From e101f4a03606a116724f808d6c4c05eb5253804d Mon Sep 17 00:00:00 2001 From: Shaun Weatherly Date: Wed, 15 Jan 2025 10:22:35 -0500 Subject: [PATCH 15/96] Explicit versioning for block2 in `yaml` --- .github/workflows/quemb_unittest.yml | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/.github/workflows/quemb_unittest.yml b/.github/workflows/quemb_unittest.yml index 75ed468c..af988b08 100644 --- a/.github/workflows/quemb_unittest.yml +++ b/.github/workflows/quemb_unittest.yml @@ -107,8 +107,9 @@ jobs: run: | pip install -r tests/test_requirements.txt pip install git+https://github.com/pyscf/dmrgscf - pip install block2 + pip install block2==v0.5.3 --extra-index-url=https://block-hczhai.github.io/block2-preview/pypi/ PYSCFHOME=$(pip show pyscf-dmrgscf | grep 'Location' | tr ' ' '\n' | tail -n 1) + cp src/quemb/shared/external/dmrgscf_settings.py ${PYSCFHOME}/pyscf/dmrgscf/settings.py pip install . From bc2dda5e9369349eba5281858150d81cbada87fc Mon Sep 17 00:00:00 2001 From: Shaun Weatherly Date: Wed, 15 Jan 2025 10:23:56 -0500 Subject: [PATCH 16/96] Add `block2` to `test_requirements` --- tests/test_requirements.txt | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/tests/test_requirements.txt b/tests/test_requirements.txt index 2562dc10..5cf7d156 100644 --- a/tests/test_requirements.txt +++ b/tests/test_requirements.txt @@ -1,3 +1,4 @@ # the additional (!) requirements for testing the code # the dependencies of `quemb` itself are given in the setup.py -pytest \ No newline at end of file +pytest +block2 \ No newline at end of file From 52b74560fa3e932e8409ae2bbd8e8dc1fe876dff Mon Sep 17 00:00:00 2001 From: Shaun Weatherly Date: Wed, 15 Jan 2025 10:26:40 -0500 Subject: [PATCH 17/96] Reset `frag_type` in `molbe_dmrg...` example script. --- example/molbe_dmrg_block2.py | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/example/molbe_dmrg_block2.py b/example/molbe_dmrg_block2.py index 2e4adb32..100a247c 100644 --- a/example/molbe_dmrg_block2.py +++ b/example/molbe_dmrg_block2.py @@ -42,7 +42,7 @@ # any clear advantage to using any one scheme over another, # the Pipek-Mezey scheme continues to be the most popular. With # BE-DMRG, localization takes place prior to fragmentation: - fobj = fragpart(be_type="be1", frag_type="graphgen", mol=mol) + fobj = fragpart(be_type="be1", frag_type="autogen", mol=mol) mybe = BE( mf, fobj, @@ -88,7 +88,7 @@ mol.charge = 0 mol.spin = 0 mol.build() -fobj = fragpart(be_type="be2", frag_type="graphgen", mol=mol) +fobj = fragpart(be_type="be2", frag_type="autogen", mol=mol) mybe = BE(mf, fobj, lo_method="pipek-mezey", pop_method="lowdin") # We automatically construct the fragment DMRG schedules based on user keywords. From 30aeb7c82dfb4137855d3b85bd6fe0fb6fd6f0ff Mon Sep 17 00:00:00 2001 From: Shaun Weatherly Date: Wed, 15 Jan 2025 16:11:37 -0500 Subject: [PATCH 18/96] Testing `max_mem` --- tests/dmrg_molBE_test.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/tests/dmrg_molBE_test.py b/tests/dmrg_molBE_test.py index 67e27961..2466cf00 100644 --- a/tests/dmrg_molBE_test.py +++ b/tests/dmrg_molBE_test.py @@ -47,7 +47,7 @@ def molecular_DMRG_test( solver_args=DMRG_ArgsUser( maxM=maxM, # Max fragment bond dimension max_iter=60, - max_mem=1, + max_mem=3, force_cleanup=True, # Remove all fragment DMRG tmpfiles ), ) From f2133b9415164c9db681160633cc7583e9e3a7c4 Mon Sep 17 00:00:00 2001 From: Shaun Weatherly Date: Wed, 15 Jan 2025 16:28:02 -0500 Subject: [PATCH 19/96] Test `LD_PRELOAD` --- .github/workflows/quemb_unittest.yml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/.github/workflows/quemb_unittest.yml b/.github/workflows/quemb_unittest.yml index af988b08..e1a166b3 100644 --- a/.github/workflows/quemb_unittest.yml +++ b/.github/workflows/quemb_unittest.yml @@ -109,7 +109,7 @@ jobs: pip install git+https://github.com/pyscf/dmrgscf pip install block2==v0.5.3 --extra-index-url=https://block-hczhai.github.io/block2-preview/pypi/ PYSCFHOME=$(pip show pyscf-dmrgscf | grep 'Location' | tr ' ' '\n' | tail -n 1) - + LD_PRELOAD=/opt/anaconda/lib/libmkl_core.so cp src/quemb/shared/external/dmrgscf_settings.py ${PYSCFHOME}/pyscf/dmrgscf/settings.py pip install . From e708caa1fa8a2de87a4425eaa83eb3ce30c74a05 Mon Sep 17 00:00:00 2001 From: Oskar Weser Date: Wed, 15 Jan 2025 18:35:55 -0500 Subject: [PATCH 20/96] try only one of the block2 --- .github/workflows/quemb_unittest.yml | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/.github/workflows/quemb_unittest.yml b/.github/workflows/quemb_unittest.yml index e1a166b3..42468452 100644 --- a/.github/workflows/quemb_unittest.yml +++ b/.github/workflows/quemb_unittest.yml @@ -107,9 +107,9 @@ jobs: run: | pip install -r tests/test_requirements.txt pip install git+https://github.com/pyscf/dmrgscf - pip install block2==v0.5.3 --extra-index-url=https://block-hczhai.github.io/block2-preview/pypi/ + # pip install block2==v0.5.3 --extra-index-url=https://block-hczhai.github.io/block2-preview/pypi/ PYSCFHOME=$(pip show pyscf-dmrgscf | grep 'Location' | tr ' ' '\n' | tail -n 1) - LD_PRELOAD=/opt/anaconda/lib/libmkl_core.so + # LD_PRELOAD=/opt/anaconda/lib/libmkl_core.so cp src/quemb/shared/external/dmrgscf_settings.py ${PYSCFHOME}/pyscf/dmrgscf/settings.py pip install . From c381f8d5c8cceddc131ab54ce1c064b176f1db14 Mon Sep 17 00:00:00 2001 From: Oskar Weser Date: Thu, 16 Jan 2025 12:00:42 -0500 Subject: [PATCH 21/96] cleaned up test environment --- .github/workflows/quemb_unittest.yml | 6 ++---- tests/test_requirements.txt | 3 ++- 2 files changed, 4 insertions(+), 5 deletions(-) diff --git a/.github/workflows/quemb_unittest.yml b/.github/workflows/quemb_unittest.yml index 42468452..a5daf718 100644 --- a/.github/workflows/quemb_unittest.yml +++ b/.github/workflows/quemb_unittest.yml @@ -106,10 +106,7 @@ jobs: - name: Install dependencies run: | pip install -r tests/test_requirements.txt - pip install git+https://github.com/pyscf/dmrgscf - # pip install block2==v0.5.3 --extra-index-url=https://block-hczhai.github.io/block2-preview/pypi/ PYSCFHOME=$(pip show pyscf-dmrgscf | grep 'Location' | tr ' ' '\n' | tail -n 1) - # LD_PRELOAD=/opt/anaconda/lib/libmkl_core.so cp src/quemb/shared/external/dmrgscf_settings.py ${PYSCFHOME}/pyscf/dmrgscf/settings.py pip install . @@ -117,7 +114,8 @@ jobs: - name: Test with pytest run: | cd tests - QUEMB_SKIP_EXPENSIVE_TESTS=true pytest --doctest-modules --junitxml=junit/quemb-test-results_${{ matrix.python-version }}.xml + # QUEMB_SKIP_EXPENSIVE_TESTS=true pytest --doctest-modules --junitxml=junit/quemb-test-results_${{ matrix.python-version }}.xml + QUEMB_SKIP_EXPENSIVE_TESTS=true pytest --doctest-modules --junitxml=junit/quemb-test-results_${{ matrix.python-version }}.xml dmrg_molBE_test.py - name: Upload pytest junit results diff --git a/tests/test_requirements.txt b/tests/test_requirements.txt index 5cf7d156..53d4f8bb 100644 --- a/tests/test_requirements.txt +++ b/tests/test_requirements.txt @@ -1,4 +1,5 @@ # the additional (!) requirements for testing the code # the dependencies of `quemb` itself are given in the setup.py pytest -block2 \ No newline at end of file +block2 +git+https://github.com/pyscf/dmrgscf \ No newline at end of file From d4c1054c843971af4c32caa0c715796a0b767300 Mon Sep 17 00:00:00 2001 From: Oskar Weser Date: Thu, 16 Jan 2025 12:03:44 -0500 Subject: [PATCH 22/96] don't wait for analysis --- .github/workflows/quemb_unittest.yml | 1 - 1 file changed, 1 deletion(-) diff --git a/.github/workflows/quemb_unittest.yml b/.github/workflows/quemb_unittest.yml index a5daf718..30dee391 100644 --- a/.github/workflows/quemb_unittest.yml +++ b/.github/workflows/quemb_unittest.yml @@ -79,7 +79,6 @@ jobs: testsuite: runs-on: ubuntu-latest - needs: analysis strategy: matrix: python-version: ["3.10", "3.13"] From 1e4504b1b2bf65533741e43e5051c5e9ecf04aab Mon Sep 17 00:00:00 2001 From: Shaun Weatherly Date: Fri, 17 Jan 2025 09:08:56 -0500 Subject: [PATCH 23/96] Test `conda` --- .github/workflows/quemb_unittest.yml | 1 + 1 file changed, 1 insertion(+) diff --git a/.github/workflows/quemb_unittest.yml b/.github/workflows/quemb_unittest.yml index 30dee391..0cd1e048 100644 --- a/.github/workflows/quemb_unittest.yml +++ b/.github/workflows/quemb_unittest.yml @@ -104,6 +104,7 @@ jobs: - name: Install dependencies run: | + conda install pip pip install -r tests/test_requirements.txt PYSCFHOME=$(pip show pyscf-dmrgscf | grep 'Location' | tr ' ' '\n' | tail -n 1) cp src/quemb/shared/external/dmrgscf_settings.py ${PYSCFHOME}/pyscf/dmrgscf/settings.py From 5a93e27eb277fd4628a1b4038205848b329e5ba9 Mon Sep 17 00:00:00 2001 From: Shaun Weatherly Date: Fri, 17 Jan 2025 09:14:05 -0500 Subject: [PATCH 24/96] Test `nomkl` via `pip` --- .github/workflows/quemb_unittest.yml | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/.github/workflows/quemb_unittest.yml b/.github/workflows/quemb_unittest.yml index 0cd1e048..3db7d2fe 100644 --- a/.github/workflows/quemb_unittest.yml +++ b/.github/workflows/quemb_unittest.yml @@ -104,7 +104,6 @@ jobs: - name: Install dependencies run: | - conda install pip pip install -r tests/test_requirements.txt PYSCFHOME=$(pip show pyscf-dmrgscf | grep 'Location' | tr ' ' '\n' | tail -n 1) cp src/quemb/shared/external/dmrgscf_settings.py ${PYSCFHOME}/pyscf/dmrgscf/settings.py @@ -115,6 +114,8 @@ jobs: run: | cd tests # QUEMB_SKIP_EXPENSIVE_TESTS=true pytest --doctest-modules --junitxml=junit/quemb-test-results_${{ matrix.python-version }}.xml + pip install nomkl + pip uninstall mkl mkl-service QUEMB_SKIP_EXPENSIVE_TESTS=true pytest --doctest-modules --junitxml=junit/quemb-test-results_${{ matrix.python-version }}.xml dmrg_molBE_test.py From 2899f8194ed9da6ec158e85857425c9aae1ee3d6 Mon Sep 17 00:00:00 2001 From: Shaun Weatherly Date: Fri, 17 Jan 2025 09:27:31 -0500 Subject: [PATCH 25/96] Test `nomkl` via `pip` --- .github/workflows/quemb_unittest.yml | 4 ++++ tests/test_requirements.txt | 2 -- 2 files changed, 4 insertions(+), 2 deletions(-) diff --git a/.github/workflows/quemb_unittest.yml b/.github/workflows/quemb_unittest.yml index 3db7d2fe..385b0765 100644 --- a/.github/workflows/quemb_unittest.yml +++ b/.github/workflows/quemb_unittest.yml @@ -105,6 +105,10 @@ jobs: - name: Install dependencies run: | pip install -r tests/test_requirements.txt + pip install git+https://github.com/pyscf/dmrgscf + pip install block2, nomkl + pip uninstall mkl && y + pip uninstall mkl-service && y PYSCFHOME=$(pip show pyscf-dmrgscf | grep 'Location' | tr ' ' '\n' | tail -n 1) cp src/quemb/shared/external/dmrgscf_settings.py ${PYSCFHOME}/pyscf/dmrgscf/settings.py pip install . diff --git a/tests/test_requirements.txt b/tests/test_requirements.txt index 53d4f8bb..7b934dc7 100644 --- a/tests/test_requirements.txt +++ b/tests/test_requirements.txt @@ -1,5 +1,3 @@ # the additional (!) requirements for testing the code # the dependencies of `quemb` itself are given in the setup.py pytest -block2 -git+https://github.com/pyscf/dmrgscf \ No newline at end of file From 687a2286a0210fcd7254d048693be3fe239afaa2 Mon Sep 17 00:00:00 2001 From: Shaun Weatherly Date: Fri, 17 Jan 2025 09:30:48 -0500 Subject: [PATCH 26/96] tests `nomkl` --- .github/workflows/quemb_unittest.yml | 7 ++----- 1 file changed, 2 insertions(+), 5 deletions(-) diff --git a/.github/workflows/quemb_unittest.yml b/.github/workflows/quemb_unittest.yml index 385b0765..0bce00c9 100644 --- a/.github/workflows/quemb_unittest.yml +++ b/.github/workflows/quemb_unittest.yml @@ -107,19 +107,16 @@ jobs: pip install -r tests/test_requirements.txt pip install git+https://github.com/pyscf/dmrgscf pip install block2, nomkl - pip uninstall mkl && y - pip uninstall mkl-service && y PYSCFHOME=$(pip show pyscf-dmrgscf | grep 'Location' | tr ' ' '\n' | tail -n 1) cp src/quemb/shared/external/dmrgscf_settings.py ${PYSCFHOME}/pyscf/dmrgscf/settings.py pip install . - + pip uninstall mkl && y + pip uninstall mkl-service && y - name: Test with pytest run: | cd tests # QUEMB_SKIP_EXPENSIVE_TESTS=true pytest --doctest-modules --junitxml=junit/quemb-test-results_${{ matrix.python-version }}.xml - pip install nomkl - pip uninstall mkl mkl-service QUEMB_SKIP_EXPENSIVE_TESTS=true pytest --doctest-modules --junitxml=junit/quemb-test-results_${{ matrix.python-version }}.xml dmrg_molBE_test.py From 0f9fe957d25a2e987a6dc884a9fc3a1c1a4406b6 Mon Sep 17 00:00:00 2001 From: Shaun Weatherly Date: Fri, 17 Jan 2025 09:33:45 -0500 Subject: [PATCH 27/96] Tests `nomkl` --- .github/workflows/quemb_unittest.yml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/.github/workflows/quemb_unittest.yml b/.github/workflows/quemb_unittest.yml index 0bce00c9..d0b9db7e 100644 --- a/.github/workflows/quemb_unittest.yml +++ b/.github/workflows/quemb_unittest.yml @@ -105,8 +105,8 @@ jobs: - name: Install dependencies run: | pip install -r tests/test_requirements.txt - pip install git+https://github.com/pyscf/dmrgscf pip install block2, nomkl + pip install git+https://github.com/pyscf/dmrgscf PYSCFHOME=$(pip show pyscf-dmrgscf | grep 'Location' | tr ' ' '\n' | tail -n 1) cp src/quemb/shared/external/dmrgscf_settings.py ${PYSCFHOME}/pyscf/dmrgscf/settings.py pip install . From aebef4598d920787f69d924c71b10f740cd7eb05 Mon Sep 17 00:00:00 2001 From: Shaun Weatherly Date: Fri, 17 Jan 2025 09:40:10 -0500 Subject: [PATCH 28/96] Tests `nomkl` --- .github/workflows/quemb_unittest.yml | 3 +-- tests/test_requirements.txt | 2 ++ 2 files changed, 3 insertions(+), 2 deletions(-) diff --git a/.github/workflows/quemb_unittest.yml b/.github/workflows/quemb_unittest.yml index d0b9db7e..3f151735 100644 --- a/.github/workflows/quemb_unittest.yml +++ b/.github/workflows/quemb_unittest.yml @@ -105,11 +105,10 @@ jobs: - name: Install dependencies run: | pip install -r tests/test_requirements.txt - pip install block2, nomkl - pip install git+https://github.com/pyscf/dmrgscf PYSCFHOME=$(pip show pyscf-dmrgscf | grep 'Location' | tr ' ' '\n' | tail -n 1) cp src/quemb/shared/external/dmrgscf_settings.py ${PYSCFHOME}/pyscf/dmrgscf/settings.py pip install . + pip install nomkl pip uninstall mkl && y pip uninstall mkl-service && y diff --git a/tests/test_requirements.txt b/tests/test_requirements.txt index 7b934dc7..ddbb0020 100644 --- a/tests/test_requirements.txt +++ b/tests/test_requirements.txt @@ -1,3 +1,5 @@ # the additional (!) requirements for testing the code # the dependencies of `quemb` itself are given in the setup.py pytest +block2 +git+https://github.com/pyscf/dmrgscf From fa4bb620021ed216dd1fad8a12be9a566668289e Mon Sep 17 00:00:00 2001 From: Shaun Weatherly Date: Fri, 17 Jan 2025 09:42:41 -0500 Subject: [PATCH 29/96] Tests `nomkl` --- .github/workflows/quemb_unittest.yml | 3 +-- 1 file changed, 1 insertion(+), 2 deletions(-) diff --git a/.github/workflows/quemb_unittest.yml b/.github/workflows/quemb_unittest.yml index 3f151735..948e0ba9 100644 --- a/.github/workflows/quemb_unittest.yml +++ b/.github/workflows/quemb_unittest.yml @@ -109,8 +109,7 @@ jobs: cp src/quemb/shared/external/dmrgscf_settings.py ${PYSCFHOME}/pyscf/dmrgscf/settings.py pip install . pip install nomkl - pip uninstall mkl && y - pip uninstall mkl-service && y + pip uninstall -y mkl - name: Test with pytest run: | From ccf505918e9f83e6ecadfb2ba38ee28ece7ea2b0 Mon Sep 17 00:00:00 2001 From: Shaun Weatherly Date: Fri, 17 Jan 2025 09:49:29 -0500 Subject: [PATCH 30/96] Test block2 versioning. --- .github/workflows/quemb_unittest.yml | 2 -- tests/test_requirements.txt | 2 +- 2 files changed, 1 insertion(+), 3 deletions(-) diff --git a/.github/workflows/quemb_unittest.yml b/.github/workflows/quemb_unittest.yml index 948e0ba9..e5416f6b 100644 --- a/.github/workflows/quemb_unittest.yml +++ b/.github/workflows/quemb_unittest.yml @@ -108,8 +108,6 @@ jobs: PYSCFHOME=$(pip show pyscf-dmrgscf | grep 'Location' | tr ' ' '\n' | tail -n 1) cp src/quemb/shared/external/dmrgscf_settings.py ${PYSCFHOME}/pyscf/dmrgscf/settings.py pip install . - pip install nomkl - pip uninstall -y mkl - name: Test with pytest run: | diff --git a/tests/test_requirements.txt b/tests/test_requirements.txt index ddbb0020..64c96a77 100644 --- a/tests/test_requirements.txt +++ b/tests/test_requirements.txt @@ -1,5 +1,5 @@ # the additional (!) requirements for testing the code # the dependencies of `quemb` itself are given in the setup.py pytest -block2 +block2==p0.5.4rc1 --extra-index-url=https://block-hczhai.github.io/block2-preview/pypi/ git+https://github.com/pyscf/dmrgscf From 869ac8ca7687d3b205fd35b8abb39ab5a78909fe Mon Sep 17 00:00:00 2001 From: Shaun Weatherly Date: Fri, 17 Jan 2025 09:52:18 -0500 Subject: [PATCH 31/96] Test block2 versioning. --- .github/workflows/quemb_unittest.yml | 2 ++ tests/test_requirements.txt | 2 -- 2 files changed, 2 insertions(+), 2 deletions(-) diff --git a/.github/workflows/quemb_unittest.yml b/.github/workflows/quemb_unittest.yml index e5416f6b..171c5fac 100644 --- a/.github/workflows/quemb_unittest.yml +++ b/.github/workflows/quemb_unittest.yml @@ -105,6 +105,8 @@ jobs: - name: Install dependencies run: | pip install -r tests/test_requirements.txt + pip install --upgrade --force-reinstall --no-deps --no-cache-dir block2==p0.5.4rc1 --extra-index-url=https://block-hczhai.github.io/block2-preview/pypi/ + pip install git+https://github.com/pyscf/dmrgscf PYSCFHOME=$(pip show pyscf-dmrgscf | grep 'Location' | tr ' ' '\n' | tail -n 1) cp src/quemb/shared/external/dmrgscf_settings.py ${PYSCFHOME}/pyscf/dmrgscf/settings.py pip install . diff --git a/tests/test_requirements.txt b/tests/test_requirements.txt index 64c96a77..7b934dc7 100644 --- a/tests/test_requirements.txt +++ b/tests/test_requirements.txt @@ -1,5 +1,3 @@ # the additional (!) requirements for testing the code # the dependencies of `quemb` itself are given in the setup.py pytest -block2==p0.5.4rc1 --extra-index-url=https://block-hczhai.github.io/block2-preview/pypi/ -git+https://github.com/pyscf/dmrgscf From 9fa2b5983645ec11fd69a3c9c4725b4366264972 Mon Sep 17 00:00:00 2001 From: Shaun Weatherly Date: Fri, 17 Jan 2025 10:06:39 -0500 Subject: [PATCH 32/96] Update cache keys. --- .github/workflows/quemb_unittest.yml | 5 +++-- 1 file changed, 3 insertions(+), 2 deletions(-) diff --git a/.github/workflows/quemb_unittest.yml b/.github/workflows/quemb_unittest.yml index 171c5fac..0607ef16 100644 --- a/.github/workflows/quemb_unittest.yml +++ b/.github/workflows/quemb_unittest.yml @@ -99,8 +99,9 @@ jobs: - uses: actions/cache@v4 with: path: ${{ env.pythonLocation }} - key: ${{ env.pythonLocation }}-${{ hashFiles('setup.py') }}-${{ hashFiles('dev-requirements.txt') }} - + key: ${{ env.pythonLocation }}-${{ runner.OS }}-quemb-cache-${{ hashFiles('setup.py') }}-${{ hashFiles('dev-requirements.txt')-${{ hashFiles('tests/test_requirements.txt') }}}} + restore-keys: | + ${{ env.pythonLocation }}-${{ runner.OS }}-quemb-cache- - name: Install dependencies run: | From 5f39a5d632dae8828f4999f9ae30c567e7b4abf7 Mon Sep 17 00:00:00 2001 From: Shaun Weatherly Date: Fri, 17 Jan 2025 10:14:36 -0500 Subject: [PATCH 33/96] Update cache keys. --- .github/workflows/quemb_unittest.yml | 2 -- 1 file changed, 2 deletions(-) diff --git a/.github/workflows/quemb_unittest.yml b/.github/workflows/quemb_unittest.yml index 0607ef16..4ebe2828 100644 --- a/.github/workflows/quemb_unittest.yml +++ b/.github/workflows/quemb_unittest.yml @@ -100,8 +100,6 @@ jobs: with: path: ${{ env.pythonLocation }} key: ${{ env.pythonLocation }}-${{ runner.OS }}-quemb-cache-${{ hashFiles('setup.py') }}-${{ hashFiles('dev-requirements.txt')-${{ hashFiles('tests/test_requirements.txt') }}}} - restore-keys: | - ${{ env.pythonLocation }}-${{ runner.OS }}-quemb-cache- - name: Install dependencies run: | From 2c0493305290cfc37a32a7845d019fd74662b360 Mon Sep 17 00:00:00 2001 From: Shaun Weatherly Date: Fri, 17 Jan 2025 10:24:36 -0500 Subject: [PATCH 34/96] Update cache keys --- .github/workflows/quemb_unittest.yml | 9 +++++---- 1 file changed, 5 insertions(+), 4 deletions(-) diff --git a/.github/workflows/quemb_unittest.yml b/.github/workflows/quemb_unittest.yml index 4ebe2828..14ebb03e 100644 --- a/.github/workflows/quemb_unittest.yml +++ b/.github/workflows/quemb_unittest.yml @@ -43,7 +43,7 @@ jobs: - uses: actions/cache@v4 with: path: ${{ env.pythonLocation }} - key: ${{ env.pythonLocation }}-${{ hashFiles('setup.py') }}-${{ hashFiles('dev-requirements.txt') }} + key: ${{ env.pythonLocation }}-${{ runner.OS }}-quemb-cache-${{ hashFiles('setup.py') }}-${{ hashFiles('dev-requirements.txt')-${{ hashFiles('tests/test_requirements.txt') }}}} - name: Install dependencies @@ -95,12 +95,13 @@ jobs: run: | python -m pip install --upgrade pip - - - uses: actions/cache@v4 + - name: Cache Quemb + id: cache-quemb + uses: actions/cache@v4 with: path: ${{ env.pythonLocation }} key: ${{ env.pythonLocation }}-${{ runner.OS }}-quemb-cache-${{ hashFiles('setup.py') }}-${{ hashFiles('dev-requirements.txt')-${{ hashFiles('tests/test_requirements.txt') }}}} - + - name: Install dependencies run: | pip install -r tests/test_requirements.txt From de9375a4d04c5b86665aabf111a47158f4a8a4af Mon Sep 17 00:00:00 2001 From: Shaun Weatherly Date: Fri, 17 Jan 2025 10:34:20 -0500 Subject: [PATCH 35/96] Update cache keys --- .github/workflows/quemb_unittest.yml | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/.github/workflows/quemb_unittest.yml b/.github/workflows/quemb_unittest.yml index 14ebb03e..5ba29f6a 100644 --- a/.github/workflows/quemb_unittest.yml +++ b/.github/workflows/quemb_unittest.yml @@ -43,7 +43,7 @@ jobs: - uses: actions/cache@v4 with: path: ${{ env.pythonLocation }} - key: ${{ env.pythonLocation }}-${{ runner.OS }}-quemb-cache-${{ hashFiles('setup.py') }}-${{ hashFiles('dev-requirements.txt')-${{ hashFiles('tests/test_requirements.txt') }}}} + key: ${{ env.pythonLocation }}-${{ runner.OS }}-quemb-cache-${{ hashFiles('setup.py') }}-${{ hashFiles('dev-requirements.txt') }}-${{ hashFiles('tests/test_requirements.txt') }}}} - name: Install dependencies @@ -100,7 +100,7 @@ jobs: uses: actions/cache@v4 with: path: ${{ env.pythonLocation }} - key: ${{ env.pythonLocation }}-${{ runner.OS }}-quemb-cache-${{ hashFiles('setup.py') }}-${{ hashFiles('dev-requirements.txt')-${{ hashFiles('tests/test_requirements.txt') }}}} + key: ${{ env.pythonLocation }}-${{ runner.OS }}-quemb-cache-${{ hashFiles('setup.py') }}-${{ hashFiles('dev-requirements.txt') }}-${{ hashFiles('tests/test_requirements.txt') }}}} - name: Install dependencies run: | From 30ed897292cbc35b1f50ed85882a7c180c96b659 Mon Sep 17 00:00:00 2001 From: Shaun Weatherly Date: Fri, 17 Jan 2025 10:36:32 -0500 Subject: [PATCH 36/96] Remove block2 versioning --- .github/workflows/quemb_unittest.yml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/.github/workflows/quemb_unittest.yml b/.github/workflows/quemb_unittest.yml index 5ba29f6a..c04b7fa1 100644 --- a/.github/workflows/quemb_unittest.yml +++ b/.github/workflows/quemb_unittest.yml @@ -105,7 +105,7 @@ jobs: - name: Install dependencies run: | pip install -r tests/test_requirements.txt - pip install --upgrade --force-reinstall --no-deps --no-cache-dir block2==p0.5.4rc1 --extra-index-url=https://block-hczhai.github.io/block2-preview/pypi/ + pip install block2 --extra-index-url=https://block-hczhai.github.io/block2-preview/pypi/ pip install git+https://github.com/pyscf/dmrgscf PYSCFHOME=$(pip show pyscf-dmrgscf | grep 'Location' | tr ' ' '\n' | tail -n 1) cp src/quemb/shared/external/dmrgscf_settings.py ${PYSCFHOME}/pyscf/dmrgscf/settings.py From 42c4f6e98c27f73bdc43e3056f5b1f0ea71035f3 Mon Sep 17 00:00:00 2001 From: Shaun Weatherly Date: Fri, 17 Jan 2025 10:48:04 -0500 Subject: [PATCH 37/96] Test explicit cache save/restore. --- .github/workflows/quemb_unittest.yml | 23 +++++++++++++++-------- 1 file changed, 15 insertions(+), 8 deletions(-) diff --git a/.github/workflows/quemb_unittest.yml b/.github/workflows/quemb_unittest.yml index c04b7fa1..217a329d 100644 --- a/.github/workflows/quemb_unittest.yml +++ b/.github/workflows/quemb_unittest.yml @@ -91,17 +91,24 @@ jobs: with: python-version: ${{ matrix.python-version }} - - name: Prepare pip - run: | - python -m pip install --upgrade pip - - - name: Cache Quemb - id: cache-quemb - uses: actions/cache@v4 + - name: Cache pip restore + id: cache-pip-restore + uses: actions/cache/restore@v4 with: path: ${{ env.pythonLocation }} - key: ${{ env.pythonLocation }}-${{ runner.OS }}-quemb-cache-${{ hashFiles('setup.py') }}-${{ hashFiles('dev-requirements.txt') }}-${{ hashFiles('tests/test_requirements.txt') }}}} + key: ${{ env.pythonLocation }}-${{ runner.OS }}-pip-cache-${{ hashFiles('setup.py') }}-${{ hashFiles('dev-requirements.txt') }}-${{ hashFiles('tests/test_requirements.txt') }}}} + + - name: Install pip + if: steps.cache-pip-restore.outputs.cache-hit != 'true' + run: python -m pip install --upgrade pip + - name: Save pip + id: cache-pip-save + uses: actions/cache/save@v4 + with: + path: ${{ env.pythonLocation }} + key: ${{ steps.cache-pip-restore.outputs.cache-primary-key }} + - name: Install dependencies run: | pip install -r tests/test_requirements.txt From 6a21dc0ac6cf3115cc5cf7900ba30695c10cdf09 Mon Sep 17 00:00:00 2001 From: Shaun Weatherly Date: Fri, 17 Jan 2025 10:55:52 -0500 Subject: [PATCH 38/96] Fully explicit save/restore for cache --- .github/workflows/quemb_unittest.yml | 30 +++++++++++++++++++++------- 1 file changed, 23 insertions(+), 7 deletions(-) diff --git a/.github/workflows/quemb_unittest.yml b/.github/workflows/quemb_unittest.yml index 217a329d..14c4c616 100644 --- a/.github/workflows/quemb_unittest.yml +++ b/.github/workflows/quemb_unittest.yml @@ -91,25 +91,33 @@ jobs: with: python-version: ${{ matrix.python-version }} - - name: Cache pip restore - id: cache-pip-restore + - name: Restore pip Cache + id: restore-pip-cache uses: actions/cache/restore@v4 with: path: ${{ env.pythonLocation }} key: ${{ env.pythonLocation }}-${{ runner.OS }}-pip-cache-${{ hashFiles('setup.py') }}-${{ hashFiles('dev-requirements.txt') }}-${{ hashFiles('tests/test_requirements.txt') }}}} - name: Install pip - if: steps.cache-pip-restore.outputs.cache-hit != 'true' + if: steps.restore-pip-cache.outputs.cache-hit != 'true' run: python -m pip install --upgrade pip - - name: Save pip - id: cache-pip-save + - name: Save pip Cache + id: save-pip-cache uses: actions/cache/save@v4 with: path: ${{ env.pythonLocation }} - key: ${{ steps.cache-pip-restore.outputs.cache-primary-key }} + key: ${{ steps.restore-pip-cache.outputs.cache-primary-key }} - - name: Install dependencies + - name: Restore quemb Cache + id: restore-quemb-cache + uses: actions/cache/restore@v4 + with: + path: ${{ env.pythonLocation }} + key: ${{ env.pythonLocation }}-${{ runner.OS }}-quemb-cache-${{ hashFiles('setup.py') }}-${{ hashFiles('dev-requirements.txt') }}-${{ hashFiles('tests/test_requirements.txt') }}}} + + - name: Install quemb + if: steps.restore-quemb-cache.outputs.cache-hit != 'true' run: | pip install -r tests/test_requirements.txt pip install block2 --extra-index-url=https://block-hczhai.github.io/block2-preview/pypi/ @@ -118,6 +126,14 @@ jobs: cp src/quemb/shared/external/dmrgscf_settings.py ${PYSCFHOME}/pyscf/dmrgscf/settings.py pip install . + - name: Save quemb Cache + id: save-quemb-cache + uses: actions/cache/save@v4 + with: + path: ${{ env.pythonLocation }} + key: ${{ steps.restore-pip-cache.outputs.cache-primary-key }} + + - name: Test with pytest run: | cd tests From 17d24e81b020bffe25ce5a6e321d91993445e953 Mon Sep 17 00:00:00 2001 From: Shaun Weatherly Date: Fri, 17 Jan 2025 10:58:21 -0500 Subject: [PATCH 39/96] Block2 `no-binary` --- .github/workflows/quemb_unittest.yml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/.github/workflows/quemb_unittest.yml b/.github/workflows/quemb_unittest.yml index 14c4c616..518752be 100644 --- a/.github/workflows/quemb_unittest.yml +++ b/.github/workflows/quemb_unittest.yml @@ -120,7 +120,7 @@ jobs: if: steps.restore-quemb-cache.outputs.cache-hit != 'true' run: | pip install -r tests/test_requirements.txt - pip install block2 --extra-index-url=https://block-hczhai.github.io/block2-preview/pypi/ + pip install block2 --no-binary --extra-index-url=https://block-hczhai.github.io/block2-preview/pypi/ pip install git+https://github.com/pyscf/dmrgscf PYSCFHOME=$(pip show pyscf-dmrgscf | grep 'Location' | tr ' ' '\n' | tail -n 1) cp src/quemb/shared/external/dmrgscf_settings.py ${PYSCFHOME}/pyscf/dmrgscf/settings.py From b08d2bc854abe976b7ab44044fb62fcfd5408b38 Mon Sep 17 00:00:00 2001 From: Shaun Weatherly Date: Fri, 17 Jan 2025 10:59:59 -0500 Subject: [PATCH 40/96] Test `no-binary` --- .github/workflows/quemb_unittest.yml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/.github/workflows/quemb_unittest.yml b/.github/workflows/quemb_unittest.yml index 518752be..9c092df1 100644 --- a/.github/workflows/quemb_unittest.yml +++ b/.github/workflows/quemb_unittest.yml @@ -120,7 +120,7 @@ jobs: if: steps.restore-quemb-cache.outputs.cache-hit != 'true' run: | pip install -r tests/test_requirements.txt - pip install block2 --no-binary --extra-index-url=https://block-hczhai.github.io/block2-preview/pypi/ + pip install block2 --extra-index-url=https://block-hczhai.github.io/block2-preview/pypi/ --no-binary block2 pip install git+https://github.com/pyscf/dmrgscf PYSCFHOME=$(pip show pyscf-dmrgscf | grep 'Location' | tr ' ' '\n' | tail -n 1) cp src/quemb/shared/external/dmrgscf_settings.py ${PYSCFHOME}/pyscf/dmrgscf/settings.py From ccb9e9c035c02cef5adfbdad05bed41bde7cb58d Mon Sep 17 00:00:00 2001 From: Shaun Weatherly Date: Fri, 17 Jan 2025 11:01:11 -0500 Subject: [PATCH 41/96] Typo --- .github/workflows/quemb_unittest.yml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/.github/workflows/quemb_unittest.yml b/.github/workflows/quemb_unittest.yml index 9c092df1..6bf69fd0 100644 --- a/.github/workflows/quemb_unittest.yml +++ b/.github/workflows/quemb_unittest.yml @@ -131,7 +131,7 @@ jobs: uses: actions/cache/save@v4 with: path: ${{ env.pythonLocation }} - key: ${{ steps.restore-pip-cache.outputs.cache-primary-key }} + key: ${{ steps.restore-quemb-cache.outputs.cache-primary-key }} - name: Test with pytest From 00e29a754771ce4bfd845603b873c83284c33e5e Mon Sep 17 00:00:00 2001 From: Shaun Weatherly Date: Fri, 17 Jan 2025 11:04:22 -0500 Subject: [PATCH 42/96] Explicit block2 versioning --- .github/workflows/quemb_unittest.yml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/.github/workflows/quemb_unittest.yml b/.github/workflows/quemb_unittest.yml index 6bf69fd0..f32e1ef7 100644 --- a/.github/workflows/quemb_unittest.yml +++ b/.github/workflows/quemb_unittest.yml @@ -120,7 +120,7 @@ jobs: if: steps.restore-quemb-cache.outputs.cache-hit != 'true' run: | pip install -r tests/test_requirements.txt - pip install block2 --extra-index-url=https://block-hczhai.github.io/block2-preview/pypi/ --no-binary block2 + pip install block2==v0.5.2 --extra-index-url=https://block-hczhai.github.io/block2-preview/pypi/ pip install git+https://github.com/pyscf/dmrgscf PYSCFHOME=$(pip show pyscf-dmrgscf | grep 'Location' | tr ' ' '\n' | tail -n 1) cp src/quemb/shared/external/dmrgscf_settings.py ${PYSCFHOME}/pyscf/dmrgscf/settings.py From c48cbfb0378588629ceeebcaf48c6af91480fe04 Mon Sep 17 00:00:00 2001 From: Shaun Weatherly Date: Fri, 17 Jan 2025 11:11:54 -0500 Subject: [PATCH 43/96] Move to `test_requirements` --- .github/workflows/quemb_unittest.yml | 2 -- tests/test_requirements.txt | 2 ++ 2 files changed, 2 insertions(+), 2 deletions(-) diff --git a/.github/workflows/quemb_unittest.yml b/.github/workflows/quemb_unittest.yml index f32e1ef7..40d7ca54 100644 --- a/.github/workflows/quemb_unittest.yml +++ b/.github/workflows/quemb_unittest.yml @@ -120,8 +120,6 @@ jobs: if: steps.restore-quemb-cache.outputs.cache-hit != 'true' run: | pip install -r tests/test_requirements.txt - pip install block2==v0.5.2 --extra-index-url=https://block-hczhai.github.io/block2-preview/pypi/ - pip install git+https://github.com/pyscf/dmrgscf PYSCFHOME=$(pip show pyscf-dmrgscf | grep 'Location' | tr ' ' '\n' | tail -n 1) cp src/quemb/shared/external/dmrgscf_settings.py ${PYSCFHOME}/pyscf/dmrgscf/settings.py pip install . diff --git a/tests/test_requirements.txt b/tests/test_requirements.txt index 7b934dc7..66f9b652 100644 --- a/tests/test_requirements.txt +++ b/tests/test_requirements.txt @@ -1,3 +1,5 @@ # the additional (!) requirements for testing the code # the dependencies of `quemb` itself are given in the setup.py +block2==v0.5.2 --extra-index-url=https://block-hczhai.github.io/block2-preview/pypi/ +git+https://github.com/pyscf/dmrgscf pytest From 9eedc9bb424fbb8df91c15d9bfa00057b81f6fbb Mon Sep 17 00:00:00 2001 From: Shaun Weatherly Date: Fri, 17 Jan 2025 11:15:05 -0500 Subject: [PATCH 44/96] Edit block2 versioning. --- tests/test_requirements.txt | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/tests/test_requirements.txt b/tests/test_requirements.txt index 66f9b652..ce7f3a3f 100644 --- a/tests/test_requirements.txt +++ b/tests/test_requirements.txt @@ -1,5 +1,5 @@ # the additional (!) requirements for testing the code # the dependencies of `quemb` itself are given in the setup.py -block2==v0.5.2 --extra-index-url=https://block-hczhai.github.io/block2-preview/pypi/ +block2 --extra-index-url=https://block-hczhai.github.io/block2-preview/pypi/ git+https://github.com/pyscf/dmrgscf pytest From 2d43e28243299b63b1e0ce82ebee38ed75a49668 Mon Sep 17 00:00:00 2001 From: Shaun Weatherly Date: Fri, 17 Jan 2025 11:18:33 -0500 Subject: [PATCH 45/96] Force latest `mkl` --- tests/test_requirements.txt | 1 + 1 file changed, 1 insertion(+) diff --git a/tests/test_requirements.txt b/tests/test_requirements.txt index ce7f3a3f..6deaa039 100644 --- a/tests/test_requirements.txt +++ b/tests/test_requirements.txt @@ -1,5 +1,6 @@ # the additional (!) requirements for testing the code # the dependencies of `quemb` itself are given in the setup.py +mkl==2025.0.1 block2 --extra-index-url=https://block-hczhai.github.io/block2-preview/pypi/ git+https://github.com/pyscf/dmrgscf pytest From 4778738ede6230e07552e77fd8abf52922428e76 Mon Sep 17 00:00:00 2001 From: Shaun Weatherly Date: Fri, 17 Jan 2025 11:54:43 -0500 Subject: [PATCH 46/96] test latest `mkl` --- tests/test_requirements.txt | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/tests/test_requirements.txt b/tests/test_requirements.txt index 6deaa039..03f79eaf 100644 --- a/tests/test_requirements.txt +++ b/tests/test_requirements.txt @@ -1,6 +1,6 @@ # the additional (!) requirements for testing the code # the dependencies of `quemb` itself are given in the setup.py mkl==2025.0.1 -block2 --extra-index-url=https://block-hczhai.github.io/block2-preview/pypi/ +block2 git+https://github.com/pyscf/dmrgscf pytest From ef240f96533b037851110c4a51326b1bc568624f Mon Sep 17 00:00:00 2001 From: Shaun Weatherly Date: Fri, 17 Jan 2025 12:02:25 -0500 Subject: [PATCH 47/96] Separate caching for `block2` --- .github/workflows/quemb_unittest.yml | 27 +++++++++++++++++++++++++-- tests/test_requirements.txt | 3 --- 2 files changed, 25 insertions(+), 5 deletions(-) diff --git a/.github/workflows/quemb_unittest.yml b/.github/workflows/quemb_unittest.yml index 40d7ca54..8370eb64 100644 --- a/.github/workflows/quemb_unittest.yml +++ b/.github/workflows/quemb_unittest.yml @@ -120,8 +120,6 @@ jobs: if: steps.restore-quemb-cache.outputs.cache-hit != 'true' run: | pip install -r tests/test_requirements.txt - PYSCFHOME=$(pip show pyscf-dmrgscf | grep 'Location' | tr ' ' '\n' | tail -n 1) - cp src/quemb/shared/external/dmrgscf_settings.py ${PYSCFHOME}/pyscf/dmrgscf/settings.py pip install . - name: Save quemb Cache @@ -130,6 +128,31 @@ jobs: with: path: ${{ env.pythonLocation }} key: ${{ steps.restore-quemb-cache.outputs.cache-primary-key }} + + - name: Restore block2 Cache + id: restore-block2-cache + uses: actions/cache/restore@v4 + with: + path: ${{ env.pythonLocation }} + key: ${{ env.pythonLocation }}-${{ runner.OS }}-block2-cache-${{ hashFiles('setup.py') }}-${{ hashFiles('dev-requirements.txt') }}-${{ hashFiles('tests/test_requirements.txt') }}}} + + - name: Install block2 + if: steps.restore-block2-cache.outputs.cache-hit != 'true' + run: | + pip install mkl==2025.0.1 + pip install pybind11 + pip install block2 --extra-index-url=https://block-hczhai.github.io/block2-preview/pypi/ + pip install git+https://github.com/pyscf/dmrgscf + PYSCFHOME=$(pip show pyscf-dmrgscf | grep 'Location' | tr ' ' '\n' | tail -n 1) + cp src/quemb/shared/external/dmrgscf_settings.py ${PYSCFHOME}/pyscf/dmrgscf/settings.py + pip install . + + - name: Save block2 Cache + id: save-block2-cache + uses: actions/cache/save@v4 + with: + path: ${{ env.pythonLocation }} + key: ${{ steps.restore-block2-cache.outputs.cache-primary-key }} - name: Test with pytest diff --git a/tests/test_requirements.txt b/tests/test_requirements.txt index 03f79eaf..7b934dc7 100644 --- a/tests/test_requirements.txt +++ b/tests/test_requirements.txt @@ -1,6 +1,3 @@ # the additional (!) requirements for testing the code # the dependencies of `quemb` itself are given in the setup.py -mkl==2025.0.1 -block2 -git+https://github.com/pyscf/dmrgscf pytest From 94ede7e0fcd3c37892003a3e5969c1929a7756cb Mon Sep 17 00:00:00 2001 From: Shaun Weatherly Date: Fri, 17 Jan 2025 12:07:34 -0500 Subject: [PATCH 48/96] Test caching --- .github/workflows/quemb_unittest.yml | 7 ++++--- 1 file changed, 4 insertions(+), 3 deletions(-) diff --git a/.github/workflows/quemb_unittest.yml b/.github/workflows/quemb_unittest.yml index 8370eb64..9af0095f 100644 --- a/.github/workflows/quemb_unittest.yml +++ b/.github/workflows/quemb_unittest.yml @@ -134,18 +134,19 @@ jobs: uses: actions/cache/restore@v4 with: path: ${{ env.pythonLocation }} - key: ${{ env.pythonLocation }}-${{ runner.OS }}-block2-cache-${{ hashFiles('setup.py') }}-${{ hashFiles('dev-requirements.txt') }}-${{ hashFiles('tests/test_requirements.txt') }}}} + key: ${{ env.pythonLocation }}-${{ runner.OS }}-block2-cache-${{ hashFiles('setup.py') }}-${{ hashFiles('dev-requirements.txt') }}-${{ hashFiles('tests/test_requirements.txt') }}}} - name: Install block2 if: steps.restore-block2-cache.outputs.cache-hit != 'true' run: | - pip install mkl==2025.0.1 - pip install pybind11 + conda install mkl==2025.0.1 + conda install pybind11 pip install block2 --extra-index-url=https://block-hczhai.github.io/block2-preview/pypi/ pip install git+https://github.com/pyscf/dmrgscf PYSCFHOME=$(pip show pyscf-dmrgscf | grep 'Location' | tr ' ' '\n' | tail -n 1) cp src/quemb/shared/external/dmrgscf_settings.py ${PYSCFHOME}/pyscf/dmrgscf/settings.py pip install . + echo $LD_LIBRARY_PATH - name: Save block2 Cache id: save-block2-cache From 6a6ae2c2254d0af9ea8b17e05434ae4348c6de21 Mon Sep 17 00:00:00 2001 From: Shaun Weatherly Date: Fri, 17 Jan 2025 12:09:13 -0500 Subject: [PATCH 49/96] Test caching --- .github/workflows/quemb_unittest.yml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/.github/workflows/quemb_unittest.yml b/.github/workflows/quemb_unittest.yml index 9af0095f..6c35e46f 100644 --- a/.github/workflows/quemb_unittest.yml +++ b/.github/workflows/quemb_unittest.yml @@ -146,7 +146,6 @@ jobs: PYSCFHOME=$(pip show pyscf-dmrgscf | grep 'Location' | tr ' ' '\n' | tail -n 1) cp src/quemb/shared/external/dmrgscf_settings.py ${PYSCFHOME}/pyscf/dmrgscf/settings.py pip install . - echo $LD_LIBRARY_PATH - name: Save block2 Cache id: save-block2-cache @@ -159,6 +158,7 @@ jobs: - name: Test with pytest run: | cd tests + echo $LD_LIBRARY_PATH # QUEMB_SKIP_EXPENSIVE_TESTS=true pytest --doctest-modules --junitxml=junit/quemb-test-results_${{ matrix.python-version }}.xml QUEMB_SKIP_EXPENSIVE_TESTS=true pytest --doctest-modules --junitxml=junit/quemb-test-results_${{ matrix.python-version }}.xml dmrg_molBE_test.py From aa8554a0da6e42d5ecc6c1cbf2280b4938edde4c Mon Sep 17 00:00:00 2001 From: Shaun Weatherly Date: Fri, 17 Jan 2025 12:16:02 -0500 Subject: [PATCH 50/96] Fine tune caching --- .github/workflows/quemb_unittest.yml | 5 ++++- 1 file changed, 4 insertions(+), 1 deletion(-) diff --git a/.github/workflows/quemb_unittest.yml b/.github/workflows/quemb_unittest.yml index 6c35e46f..d12dbfc6 100644 --- a/.github/workflows/quemb_unittest.yml +++ b/.github/workflows/quemb_unittest.yml @@ -43,7 +43,7 @@ jobs: - uses: actions/cache@v4 with: path: ${{ env.pythonLocation }} - key: ${{ env.pythonLocation }}-${{ runner.OS }}-quemb-cache-${{ hashFiles('setup.py') }}-${{ hashFiles('dev-requirements.txt') }}-${{ hashFiles('tests/test_requirements.txt') }}}} + key: ${{ env.pythonLocation }}-${{ runner.OS }}-pip-cache-${{ hashFiles('setup.py') }}-${{ hashFiles('dev-requirements.txt') }}-${{ hashFiles('tests/test_requirements.txt') }}}} - name: Install dependencies @@ -103,6 +103,7 @@ jobs: run: python -m pip install --upgrade pip - name: Save pip Cache + if: steps.restore-quemb-cache.outputs.cache-hit != 'true' id: save-pip-cache uses: actions/cache/save@v4 with: @@ -123,6 +124,7 @@ jobs: pip install . - name: Save quemb Cache + if: steps.restore-quemb-cache.outputs.cache-hit != 'true' id: save-quemb-cache uses: actions/cache/save@v4 with: @@ -148,6 +150,7 @@ jobs: pip install . - name: Save block2 Cache + if: steps.restore-quemb-cache.outputs.cache-hit != 'true' id: save-block2-cache uses: actions/cache/save@v4 with: From acc65440ee7e7a4ffbe55e6310125b080c86aa44 Mon Sep 17 00:00:00 2001 From: Shaun Weatherly Date: Fri, 17 Jan 2025 12:17:37 -0500 Subject: [PATCH 51/96] Further fine-tune caching --- .github/workflows/quemb_unittest.yml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/.github/workflows/quemb_unittest.yml b/.github/workflows/quemb_unittest.yml index d12dbfc6..987c499c 100644 --- a/.github/workflows/quemb_unittest.yml +++ b/.github/workflows/quemb_unittest.yml @@ -103,7 +103,7 @@ jobs: run: python -m pip install --upgrade pip - name: Save pip Cache - if: steps.restore-quemb-cache.outputs.cache-hit != 'true' + if: steps.restore-pip-cache.outputs.cache-hit != 'true' id: save-pip-cache uses: actions/cache/save@v4 with: From 66e69ee7e36a927e79d3b7c7c6f8ef0c83004fb9 Mon Sep 17 00:00:00 2001 From: Shaun Weatherly Date: Fri, 17 Jan 2025 12:19:23 -0500 Subject: [PATCH 52/96] Back to block2 versioning --- .github/workflows/quemb_unittest.yml | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/.github/workflows/quemb_unittest.yml b/.github/workflows/quemb_unittest.yml index 987c499c..c3d2eb4d 100644 --- a/.github/workflows/quemb_unittest.yml +++ b/.github/workflows/quemb_unittest.yml @@ -141,9 +141,9 @@ jobs: - name: Install block2 if: steps.restore-block2-cache.outputs.cache-hit != 'true' run: | - conda install mkl==2025.0.1 - conda install pybind11 - pip install block2 --extra-index-url=https://block-hczhai.github.io/block2-preview/pypi/ + pip install mkl==2025.0.1 + pip install pybind11 + pip install block2 --extra-index-url=https://block-hczhai.github.io/block2-preview/pypi/ --no-binary block2 pip install git+https://github.com/pyscf/dmrgscf PYSCFHOME=$(pip show pyscf-dmrgscf | grep 'Location' | tr ' ' '\n' | tail -n 1) cp src/quemb/shared/external/dmrgscf_settings.py ${PYSCFHOME}/pyscf/dmrgscf/settings.py From fb59e91f5243692299a7267297a80546aa3b8177 Mon Sep 17 00:00:00 2001 From: Shaun Weatherly Date: Fri, 17 Jan 2025 12:25:41 -0500 Subject: [PATCH 53/96] Test `mkl` --- .github/workflows/quemb_unittest.yml | 7 +++---- 1 file changed, 3 insertions(+), 4 deletions(-) diff --git a/.github/workflows/quemb_unittest.yml b/.github/workflows/quemb_unittest.yml index c3d2eb4d..62d3edf2 100644 --- a/.github/workflows/quemb_unittest.yml +++ b/.github/workflows/quemb_unittest.yml @@ -141,9 +141,9 @@ jobs: - name: Install block2 if: steps.restore-block2-cache.outputs.cache-hit != 'true' run: | - pip install mkl==2025.0.1 - pip install pybind11 - pip install block2 --extra-index-url=https://block-hczhai.github.io/block2-preview/pypi/ --no-binary block2 + pip install mkl>=2025.0.1 + pip install mkl-include + pip install block2 --extra-index-url=https://block-hczhai.github.io/block2-preview/pypi/ pip install git+https://github.com/pyscf/dmrgscf PYSCFHOME=$(pip show pyscf-dmrgscf | grep 'Location' | tr ' ' '\n' | tail -n 1) cp src/quemb/shared/external/dmrgscf_settings.py ${PYSCFHOME}/pyscf/dmrgscf/settings.py @@ -161,7 +161,6 @@ jobs: - name: Test with pytest run: | cd tests - echo $LD_LIBRARY_PATH # QUEMB_SKIP_EXPENSIVE_TESTS=true pytest --doctest-modules --junitxml=junit/quemb-test-results_${{ matrix.python-version }}.xml QUEMB_SKIP_EXPENSIVE_TESTS=true pytest --doctest-modules --junitxml=junit/quemb-test-results_${{ matrix.python-version }}.xml dmrg_molBE_test.py From 00a91a7929ec1947dbe0ee96bc6b3107a539a9f7 Mon Sep 17 00:00:00 2001 From: Shaun Weatherly Date: Fri, 17 Jan 2025 12:35:40 -0500 Subject: [PATCH 54/96] Add `test_opt_requirements.txt` --- .github/workflows/quemb_unittest.yml | 12 ++++-------- tests/test_opt_requirements.txt | 4 ++++ 2 files changed, 8 insertions(+), 8 deletions(-) create mode 100644 tests/test_opt_requirements.txt diff --git a/.github/workflows/quemb_unittest.yml b/.github/workflows/quemb_unittest.yml index 62d3edf2..2af0ab6c 100644 --- a/.github/workflows/quemb_unittest.yml +++ b/.github/workflows/quemb_unittest.yml @@ -96,7 +96,7 @@ jobs: uses: actions/cache/restore@v4 with: path: ${{ env.pythonLocation }} - key: ${{ env.pythonLocation }}-${{ runner.OS }}-pip-cache-${{ hashFiles('setup.py') }}-${{ hashFiles('dev-requirements.txt') }}-${{ hashFiles('tests/test_requirements.txt') }}}} + key: ${{ env.pythonLocation }}-${{ runner.OS }}-pip-cache-${{ hashFiles('setup.py') }}-${{ hashFiles('dev-requirements.txt') }}}} - name: Install pip if: steps.restore-pip-cache.outputs.cache-hit != 'true' @@ -136,21 +136,17 @@ jobs: uses: actions/cache/restore@v4 with: path: ${{ env.pythonLocation }} - key: ${{ env.pythonLocation }}-${{ runner.OS }}-block2-cache-${{ hashFiles('setup.py') }}-${{ hashFiles('dev-requirements.txt') }}-${{ hashFiles('tests/test_requirements.txt') }}}} + key: ${{ env.pythonLocation }}-${{ runner.OS }}-block2-cache-${{ hashFiles('setup.py') }}-${{ hashFiles('dev-requirements.txt') }}-${{ hashFiles('tests/test_opt_requirements.txt')}}}} - name: Install block2 if: steps.restore-block2-cache.outputs.cache-hit != 'true' run: | - pip install mkl>=2025.0.1 - pip install mkl-include - pip install block2 --extra-index-url=https://block-hczhai.github.io/block2-preview/pypi/ - pip install git+https://github.com/pyscf/dmrgscf + pip install -r tests/test_opt_requirements.txt PYSCFHOME=$(pip show pyscf-dmrgscf | grep 'Location' | tr ' ' '\n' | tail -n 1) cp src/quemb/shared/external/dmrgscf_settings.py ${PYSCFHOME}/pyscf/dmrgscf/settings.py - pip install . - name: Save block2 Cache - if: steps.restore-quemb-cache.outputs.cache-hit != 'true' + if: steps.restore-block2-cache.outputs.cache-hit != 'true' id: save-block2-cache uses: actions/cache/save@v4 with: diff --git a/tests/test_opt_requirements.txt b/tests/test_opt_requirements.txt new file mode 100644 index 00000000..cdd418a7 --- /dev/null +++ b/tests/test_opt_requirements.txt @@ -0,0 +1,4 @@ +mkl>=2025.0.1 +mkl-include +block2 --extra-index-url=https://block-hczhai.github.io/block2-preview/pypi/ +git+https://github.com/pyscf/dmrgscf From 23eb215af01f7a4eb0d02f81741c9bf1e55e9f85 Mon Sep 17 00:00:00 2001 From: Shaun Weatherly Date: Fri, 17 Jan 2025 12:38:55 -0500 Subject: [PATCH 55/96] Modify requirements --- tests/test_opt_requirements.txt | 1 + 1 file changed, 1 insertion(+) diff --git a/tests/test_opt_requirements.txt b/tests/test_opt_requirements.txt index cdd418a7..53d169e3 100644 --- a/tests/test_opt_requirements.txt +++ b/tests/test_opt_requirements.txt @@ -1,4 +1,5 @@ mkl>=2025.0.1 mkl-include +pybind11 block2 --extra-index-url=https://block-hczhai.github.io/block2-preview/pypi/ git+https://github.com/pyscf/dmrgscf From 9a0092e71c8dae10e663b4a31a45c8a5ea30a901 Mon Sep 17 00:00:00 2001 From: Shaun Weatherly Date: Fri, 17 Jan 2025 12:43:03 -0500 Subject: [PATCH 56/96] Test hashing --- .github/workflows/quemb_unittest.yml | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/.github/workflows/quemb_unittest.yml b/.github/workflows/quemb_unittest.yml index 2af0ab6c..2149e413 100644 --- a/.github/workflows/quemb_unittest.yml +++ b/.github/workflows/quemb_unittest.yml @@ -43,7 +43,7 @@ jobs: - uses: actions/cache@v4 with: path: ${{ env.pythonLocation }} - key: ${{ env.pythonLocation }}-${{ runner.OS }}-pip-cache-${{ hashFiles('setup.py') }}-${{ hashFiles('dev-requirements.txt') }}-${{ hashFiles('tests/test_requirements.txt') }}}} + key: ${{ env.pythonLocation }}-${{ runner.OS }}-pip-cache-${{ hashFiles('setup.py') }}}}}} - name: Install dependencies @@ -81,7 +81,7 @@ jobs: runs-on: ubuntu-latest strategy: matrix: - python-version: ["3.10", "3.13"] + python-version: ["3.12", "3.13"] steps: - uses: actions/checkout@v4 @@ -96,7 +96,7 @@ jobs: uses: actions/cache/restore@v4 with: path: ${{ env.pythonLocation }} - key: ${{ env.pythonLocation }}-${{ runner.OS }}-pip-cache-${{ hashFiles('setup.py') }}-${{ hashFiles('dev-requirements.txt') }}}} + key: ${{ env.pythonLocation }}-${{ runner.OS }}-pip-cache-${{ hashFiles('setup.py') }}}} - name: Install pip if: steps.restore-pip-cache.outputs.cache-hit != 'true' From 2cb1abf72a6a8c5774978311eaf120844182b4ca Mon Sep 17 00:00:00 2001 From: Shaun Weatherly Date: Fri, 17 Jan 2025 12:48:23 -0500 Subject: [PATCH 57/96] Test no `mkl` --- .github/workflows/quemb_unittest.yml | 1 + 1 file changed, 1 insertion(+) diff --git a/.github/workflows/quemb_unittest.yml b/.github/workflows/quemb_unittest.yml index 2149e413..faf16bc6 100644 --- a/.github/workflows/quemb_unittest.yml +++ b/.github/workflows/quemb_unittest.yml @@ -120,6 +120,7 @@ jobs: - name: Install quemb if: steps.restore-quemb-cache.outputs.cache-hit != 'true' run: | + export -DUSE_MKL=OFF pip install -r tests/test_requirements.txt pip install . From 664f96b6337f19ffcbb3546c2aaf5a215441280e Mon Sep 17 00:00:00 2001 From: Shaun Weatherly Date: Fri, 17 Jan 2025 12:52:56 -0500 Subject: [PATCH 58/96] More tests --- .github/workflows/quemb_unittest.yml | 1 - tests/test_opt_requirements.txt | 5 +---- 2 files changed, 1 insertion(+), 5 deletions(-) diff --git a/.github/workflows/quemb_unittest.yml b/.github/workflows/quemb_unittest.yml index faf16bc6..2149e413 100644 --- a/.github/workflows/quemb_unittest.yml +++ b/.github/workflows/quemb_unittest.yml @@ -120,7 +120,6 @@ jobs: - name: Install quemb if: steps.restore-quemb-cache.outputs.cache-hit != 'true' run: | - export -DUSE_MKL=OFF pip install -r tests/test_requirements.txt pip install . diff --git a/tests/test_opt_requirements.txt b/tests/test_opt_requirements.txt index 53d169e3..3d353b60 100644 --- a/tests/test_opt_requirements.txt +++ b/tests/test_opt_requirements.txt @@ -1,5 +1,2 @@ -mkl>=2025.0.1 -mkl-include -pybind11 -block2 --extra-index-url=https://block-hczhai.github.io/block2-preview/pypi/ +block2 --no-deps --extra-index-url=https://block-hczhai.github.io/block2-preview/pypi/ git+https://github.com/pyscf/dmrgscf From 177ab888acc751e6b68e7701f98293b260dd81ce Mon Sep 17 00:00:00 2001 From: Shaun Weatherly Date: Fri, 17 Jan 2025 12:55:57 -0500 Subject: [PATCH 59/96] Tests --- tests/test_opt_requirements.txt | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/tests/test_opt_requirements.txt b/tests/test_opt_requirements.txt index 3d353b60..5b3aaabe 100644 --- a/tests/test_opt_requirements.txt +++ b/tests/test_opt_requirements.txt @@ -1,2 +1,2 @@ -block2 --no-deps --extra-index-url=https://block-hczhai.github.io/block2-preview/pypi/ +block2 --extra-index-url=https://block-hczhai.github.io/block2-preview/pypi/ --no-deps block2 git+https://github.com/pyscf/dmrgscf From 637d4d839a3e84a04eb5ab03f993bf1102a2e5e2 Mon Sep 17 00:00:00 2001 From: Shaun Weatherly Date: Fri, 17 Jan 2025 12:57:39 -0500 Subject: [PATCH 60/96] Tests --- tests/test_opt_requirements.txt | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/tests/test_opt_requirements.txt b/tests/test_opt_requirements.txt index 5b3aaabe..25e193f5 100644 --- a/tests/test_opt_requirements.txt +++ b/tests/test_opt_requirements.txt @@ -1,2 +1,2 @@ -block2 --extra-index-url=https://block-hczhai.github.io/block2-preview/pypi/ --no-deps block2 +block2 --extra-index-url=https://block-hczhai.github.io/block2-preview/pypi/ git+https://github.com/pyscf/dmrgscf From 4ebac0e3fa5be8a0b59ae376a2d618a87471a725 Mon Sep 17 00:00:00 2001 From: Shaun Weatherly Date: Fri, 17 Jan 2025 13:10:02 -0500 Subject: [PATCH 61/96] Test preloading. --- .github/workflows/quemb_unittest.yml | 3 ++- tests/test_opt_requirements.txt | 1 + 2 files changed, 3 insertions(+), 1 deletion(-) diff --git a/.github/workflows/quemb_unittest.yml b/.github/workflows/quemb_unittest.yml index 2149e413..a6bef97d 100644 --- a/.github/workflows/quemb_unittest.yml +++ b/.github/workflows/quemb_unittest.yml @@ -157,8 +157,9 @@ jobs: - name: Test with pytest run: | cd tests + export QUEMB_SKIP_EXPENSIVE_TESTS=true # QUEMB_SKIP_EXPENSIVE_TESTS=true pytest --doctest-modules --junitxml=junit/quemb-test-results_${{ matrix.python-version }}.xml - QUEMB_SKIP_EXPENSIVE_TESTS=true pytest --doctest-modules --junitxml=junit/quemb-test-results_${{ matrix.python-version }}.xml dmrg_molBE_test.py + LD_PRELOAD=${{ env.pythonLocation }}/libmkl_core.so pytest -c '--doctest-modules --junitxml=junit/quemb-test-results_${{ matrix.python-version }}.xml dmrg_molBE_test.py' - name: Upload pytest junit results diff --git a/tests/test_opt_requirements.txt b/tests/test_opt_requirements.txt index 25e193f5..2f16436c 100644 --- a/tests/test_opt_requirements.txt +++ b/tests/test_opt_requirements.txt @@ -1,2 +1,3 @@ +# Optional dependencies for QuEmb's DMRG unit tests. block2 --extra-index-url=https://block-hczhai.github.io/block2-preview/pypi/ git+https://github.com/pyscf/dmrgscf From 26ede77ca88477bf0d7149d045473ee29ac5f800 Mon Sep 17 00:00:00 2001 From: Shaun Weatherly Date: Fri, 17 Jan 2025 13:15:25 -0500 Subject: [PATCH 62/96] Testing --- .github/workflows/quemb_unittest.yml | 3 +-- 1 file changed, 1 insertion(+), 2 deletions(-) diff --git a/.github/workflows/quemb_unittest.yml b/.github/workflows/quemb_unittest.yml index a6bef97d..2149e413 100644 --- a/.github/workflows/quemb_unittest.yml +++ b/.github/workflows/quemb_unittest.yml @@ -157,9 +157,8 @@ jobs: - name: Test with pytest run: | cd tests - export QUEMB_SKIP_EXPENSIVE_TESTS=true # QUEMB_SKIP_EXPENSIVE_TESTS=true pytest --doctest-modules --junitxml=junit/quemb-test-results_${{ matrix.python-version }}.xml - LD_PRELOAD=${{ env.pythonLocation }}/libmkl_core.so pytest -c '--doctest-modules --junitxml=junit/quemb-test-results_${{ matrix.python-version }}.xml dmrg_molBE_test.py' + QUEMB_SKIP_EXPENSIVE_TESTS=true pytest --doctest-modules --junitxml=junit/quemb-test-results_${{ matrix.python-version }}.xml dmrg_molBE_test.py - name: Upload pytest junit results From ed7722e478efe2e449d623f5b642af484b25a10a Mon Sep 17 00:00:00 2001 From: Shaun Weatherly Date: Fri, 17 Jan 2025 13:22:47 -0500 Subject: [PATCH 63/96] Test preloading --- .github/workflows/quemb_unittest.yml | 1 + 1 file changed, 1 insertion(+) diff --git a/.github/workflows/quemb_unittest.yml b/.github/workflows/quemb_unittest.yml index 2149e413..8a54f443 100644 --- a/.github/workflows/quemb_unittest.yml +++ b/.github/workflows/quemb_unittest.yml @@ -157,6 +157,7 @@ jobs: - name: Test with pytest run: | cd tests + echo LD_PRELOAD=${{ env.pythonLocation }}/lib/python3.13/site-packages/block2.libs/libmkl_core.so # QUEMB_SKIP_EXPENSIVE_TESTS=true pytest --doctest-modules --junitxml=junit/quemb-test-results_${{ matrix.python-version }}.xml QUEMB_SKIP_EXPENSIVE_TESTS=true pytest --doctest-modules --junitxml=junit/quemb-test-results_${{ matrix.python-version }}.xml dmrg_molBE_test.py From 5adc5d456f84744c3ebad095c395c76db25e06b6 Mon Sep 17 00:00:00 2001 From: Shaun Weatherly Date: Fri, 17 Jan 2025 13:25:38 -0500 Subject: [PATCH 64/96] Test preloading --- .github/workflows/quemb_unittest.yml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/.github/workflows/quemb_unittest.yml b/.github/workflows/quemb_unittest.yml index 8a54f443..5e1afd69 100644 --- a/.github/workflows/quemb_unittest.yml +++ b/.github/workflows/quemb_unittest.yml @@ -157,7 +157,7 @@ jobs: - name: Test with pytest run: | cd tests - echo LD_PRELOAD=${{ env.pythonLocation }}/lib/python3.13/site-packages/block2.libs/libmkl_core.so + echo LD_PRELOAD=${{ env.pythonLocation }}/lib/libmkl_core.so # QUEMB_SKIP_EXPENSIVE_TESTS=true pytest --doctest-modules --junitxml=junit/quemb-test-results_${{ matrix.python-version }}.xml QUEMB_SKIP_EXPENSIVE_TESTS=true pytest --doctest-modules --junitxml=junit/quemb-test-results_${{ matrix.python-version }}.xml dmrg_molBE_test.py From 9c1e10891e96c76a54c8375a3db762dacf50f84a Mon Sep 17 00:00:00 2001 From: Shaun Weatherly Date: Fri, 17 Jan 2025 13:28:39 -0500 Subject: [PATCH 65/96] Test preloading --- .github/workflows/quemb_unittest.yml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/.github/workflows/quemb_unittest.yml b/.github/workflows/quemb_unittest.yml index 5e1afd69..cd33d6f9 100644 --- a/.github/workflows/quemb_unittest.yml +++ b/.github/workflows/quemb_unittest.yml @@ -157,7 +157,7 @@ jobs: - name: Test with pytest run: | cd tests - echo LD_PRELOAD=${{ env.pythonLocation }}/lib/libmkl_core.so + echo LD_PRELOAD=${{ env.pythonLocation }}/lib/python3.13/site-packages/block2.libs/libmkl_def.so.1 # QUEMB_SKIP_EXPENSIVE_TESTS=true pytest --doctest-modules --junitxml=junit/quemb-test-results_${{ matrix.python-version }}.xml QUEMB_SKIP_EXPENSIVE_TESTS=true pytest --doctest-modules --junitxml=junit/quemb-test-results_${{ matrix.python-version }}.xml dmrg_molBE_test.py From 8afb975a6477c562377a7feb519caaefacd5fd65 Mon Sep 17 00:00:00 2001 From: Shaun Weatherly Date: Fri, 17 Jan 2025 13:30:28 -0500 Subject: [PATCH 66/96] Test preloading --- .github/workflows/quemb_unittest.yml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/.github/workflows/quemb_unittest.yml b/.github/workflows/quemb_unittest.yml index cd33d6f9..8c3e8bc0 100644 --- a/.github/workflows/quemb_unittest.yml +++ b/.github/workflows/quemb_unittest.yml @@ -157,7 +157,7 @@ jobs: - name: Test with pytest run: | cd tests - echo LD_PRELOAD=${{ env.pythonLocation }}/lib/python3.13/site-packages/block2.libs/libmkl_def.so.1 + LD_PRELOAD=${{ env.pythonLocation }}/lib/python3.13/site-packages/block2.libs/libmkl_def.so.1 # QUEMB_SKIP_EXPENSIVE_TESTS=true pytest --doctest-modules --junitxml=junit/quemb-test-results_${{ matrix.python-version }}.xml QUEMB_SKIP_EXPENSIVE_TESTS=true pytest --doctest-modules --junitxml=junit/quemb-test-results_${{ matrix.python-version }}.xml dmrg_molBE_test.py From 3ead062a7db396d3409c1221de92f4558befeb67 Mon Sep 17 00:00:00 2001 From: Shaun Weatherly Date: Fri, 17 Jan 2025 13:33:56 -0500 Subject: [PATCH 67/96] Test preloading --- .github/workflows/quemb_unittest.yml | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/.github/workflows/quemb_unittest.yml b/.github/workflows/quemb_unittest.yml index 8c3e8bc0..40b62e12 100644 --- a/.github/workflows/quemb_unittest.yml +++ b/.github/workflows/quemb_unittest.yml @@ -157,9 +157,9 @@ jobs: - name: Test with pytest run: | cd tests - LD_PRELOAD=${{ env.pythonLocation }}/lib/python3.13/site-packages/block2.libs/libmkl_def.so.1 + LD_PRELOAD=${{ env.pythonLocation }}/lib/python3.13/site-packages/block2.libs/libmkl_core.so pytest --doctest-modules --junitxml=junit/quemb-test-results_${{ matrix.python-version }}.xml -c dmrg_molBE_test.py # QUEMB_SKIP_EXPENSIVE_TESTS=true pytest --doctest-modules --junitxml=junit/quemb-test-results_${{ matrix.python-version }}.xml - QUEMB_SKIP_EXPENSIVE_TESTS=true pytest --doctest-modules --junitxml=junit/quemb-test-results_${{ matrix.python-version }}.xml dmrg_molBE_test.py + # QUEMB_SKIP_EXPENSIVE_TESTS=true pytest --doctest-modules --junitxml=junit/quemb-test-results_${{ matrix.python-version }}.xml dmrg_molBE_test.py - name: Upload pytest junit results From 930d14b467ba9d871a97d892c23e9bddb6d1d676 Mon Sep 17 00:00:00 2001 From: Shaun Weatherly Date: Fri, 17 Jan 2025 13:37:05 -0500 Subject: [PATCH 68/96] Test preloading --- .github/workflows/quemb_unittest.yml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/.github/workflows/quemb_unittest.yml b/.github/workflows/quemb_unittest.yml index 40b62e12..7cb8508b 100644 --- a/.github/workflows/quemb_unittest.yml +++ b/.github/workflows/quemb_unittest.yml @@ -157,7 +157,7 @@ jobs: - name: Test with pytest run: | cd tests - LD_PRELOAD=${{ env.pythonLocation }}/lib/python3.13/site-packages/block2.libs/libmkl_core.so pytest --doctest-modules --junitxml=junit/quemb-test-results_${{ matrix.python-version }}.xml -c dmrg_molBE_test.py + LD_PRELOAD=${{ env.pythonLocation }}/lib/python3.13/site-packages/block2.libs/libmkl_core.so pytest --doctest-modules --junitxml=junit/quemb-test-results_${{ matrix.python-version }}.xml dmrg_molBE_test.py # QUEMB_SKIP_EXPENSIVE_TESTS=true pytest --doctest-modules --junitxml=junit/quemb-test-results_${{ matrix.python-version }}.xml # QUEMB_SKIP_EXPENSIVE_TESTS=true pytest --doctest-modules --junitxml=junit/quemb-test-results_${{ matrix.python-version }}.xml dmrg_molBE_test.py From 33f6aee9cc81ea13e616c1e8126dd5ac342faaf1 Mon Sep 17 00:00:00 2001 From: Shaun Weatherly Date: Fri, 17 Jan 2025 13:39:57 -0500 Subject: [PATCH 69/96] Test preloading --- .github/workflows/quemb_unittest.yml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/.github/workflows/quemb_unittest.yml b/.github/workflows/quemb_unittest.yml index 7cb8508b..51102192 100644 --- a/.github/workflows/quemb_unittest.yml +++ b/.github/workflows/quemb_unittest.yml @@ -157,7 +157,7 @@ jobs: - name: Test with pytest run: | cd tests - LD_PRELOAD=${{ env.pythonLocation }}/lib/python3.13/site-packages/block2.libs/libmkl_core.so pytest --doctest-modules --junitxml=junit/quemb-test-results_${{ matrix.python-version }}.xml dmrg_molBE_test.py + LD_PRELOAD=${{ env.pythonLocation }}/lib/libmkl_core.so pytest --doctest-modules --junitxml=junit/quemb-test-results_${{ matrix.python-version }}.xml dmrg_molBE_test.py # QUEMB_SKIP_EXPENSIVE_TESTS=true pytest --doctest-modules --junitxml=junit/quemb-test-results_${{ matrix.python-version }}.xml # QUEMB_SKIP_EXPENSIVE_TESTS=true pytest --doctest-modules --junitxml=junit/quemb-test-results_${{ matrix.python-version }}.xml dmrg_molBE_test.py From 9b8491c71a1be71f552e392d573f36dab880bc65 Mon Sep 17 00:00:00 2001 From: Shaun Weatherly Date: Fri, 17 Jan 2025 13:48:19 -0500 Subject: [PATCH 70/96] Undo preload --- .github/workflows/quemb_unittest.yml | 4 +--- tests/test_opt_requirements.txt | 2 +- 2 files changed, 2 insertions(+), 4 deletions(-) diff --git a/.github/workflows/quemb_unittest.yml b/.github/workflows/quemb_unittest.yml index 51102192..b963971a 100644 --- a/.github/workflows/quemb_unittest.yml +++ b/.github/workflows/quemb_unittest.yml @@ -152,14 +152,12 @@ jobs: with: path: ${{ env.pythonLocation }} key: ${{ steps.restore-block2-cache.outputs.cache-primary-key }} - - name: Test with pytest run: | cd tests - LD_PRELOAD=${{ env.pythonLocation }}/lib/libmkl_core.so pytest --doctest-modules --junitxml=junit/quemb-test-results_${{ matrix.python-version }}.xml dmrg_molBE_test.py # QUEMB_SKIP_EXPENSIVE_TESTS=true pytest --doctest-modules --junitxml=junit/quemb-test-results_${{ matrix.python-version }}.xml - # QUEMB_SKIP_EXPENSIVE_TESTS=true pytest --doctest-modules --junitxml=junit/quemb-test-results_${{ matrix.python-version }}.xml dmrg_molBE_test.py + QUEMB_SKIP_EXPENSIVE_TESTS=true pytest --doctest-modules --junitxml=junit/quemb-test-results_${{ matrix.python-version }}.xml dmrg_molBE_test.py - name: Upload pytest junit results diff --git a/tests/test_opt_requirements.txt b/tests/test_opt_requirements.txt index 2f16436c..165fc142 100644 --- a/tests/test_opt_requirements.txt +++ b/tests/test_opt_requirements.txt @@ -1,3 +1,3 @@ -# Optional dependencies for QuEmb's DMRG unit tests. +# Optional dependencies for QuEmb's unit tests. block2 --extra-index-url=https://block-hczhai.github.io/block2-preview/pypi/ git+https://github.com/pyscf/dmrgscf From a7c3864c922b7d0f5d63ddaf66aaac203f5afeee Mon Sep 17 00:00:00 2001 From: Shaun Weatherly Date: Fri, 17 Jan 2025 13:59:39 -0500 Subject: [PATCH 71/96] Test manual binary addition --- .github/workflows/quemb_unittest.yml | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/.github/workflows/quemb_unittest.yml b/.github/workflows/quemb_unittest.yml index b963971a..c9ae1629 100644 --- a/.github/workflows/quemb_unittest.yml +++ b/.github/workflows/quemb_unittest.yml @@ -143,7 +143,8 @@ jobs: run: | pip install -r tests/test_opt_requirements.txt PYSCFHOME=$(pip show pyscf-dmrgscf | grep 'Location' | tr ' ' '\n' | tail -n 1) - cp src/quemb/shared/external/dmrgscf_settings.py ${PYSCFHOME}/pyscf/dmrgscf/settings.py + cp ${{ env.pythonLocation }}/lib/libmkl.def.so.1 ${{ env.pythonLocation }}/lib/python3.*/site-packages/block2.libs/libmkl_def.so.1 + cp src/quemb/shared/external/dmrgscf_settings.py ${PYSCFHOME}/pyscf/dmrgscf/settings.py - name: Save block2 Cache if: steps.restore-block2-cache.outputs.cache-hit != 'true' From 2f0e4c2615a7ef9e6f55ec357e7d59dfe5a5570b Mon Sep 17 00:00:00 2001 From: Shaun Weatherly Date: Fri, 17 Jan 2025 14:01:59 -0500 Subject: [PATCH 72/96] Testing --- tests/test_opt_requirements.txt | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/tests/test_opt_requirements.txt b/tests/test_opt_requirements.txt index 165fc142..e3d2fd77 100644 --- a/tests/test_opt_requirements.txt +++ b/tests/test_opt_requirements.txt @@ -1,3 +1,3 @@ -# Optional dependencies for QuEmb's unit tests. +# Optional dependencies for QuEmb's test suite. block2 --extra-index-url=https://block-hczhai.github.io/block2-preview/pypi/ git+https://github.com/pyscf/dmrgscf From 352e1ed2e33bcec7ec6a9e302030cc25bc3722eb Mon Sep 17 00:00:00 2001 From: Shaun Weatherly Date: Fri, 17 Jan 2025 14:11:29 -0500 Subject: [PATCH 73/96] Revert --- .github/workflows/quemb_unittest.yml | 1 - 1 file changed, 1 deletion(-) diff --git a/.github/workflows/quemb_unittest.yml b/.github/workflows/quemb_unittest.yml index c9ae1629..b88521bd 100644 --- a/.github/workflows/quemb_unittest.yml +++ b/.github/workflows/quemb_unittest.yml @@ -143,7 +143,6 @@ jobs: run: | pip install -r tests/test_opt_requirements.txt PYSCFHOME=$(pip show pyscf-dmrgscf | grep 'Location' | tr ' ' '\n' | tail -n 1) - cp ${{ env.pythonLocation }}/lib/libmkl.def.so.1 ${{ env.pythonLocation }}/lib/python3.*/site-packages/block2.libs/libmkl_def.so.1 cp src/quemb/shared/external/dmrgscf_settings.py ${PYSCFHOME}/pyscf/dmrgscf/settings.py - name: Save block2 Cache From bdb0bff5a7606151b02ba94014716e2e8966eb81 Mon Sep 17 00:00:00 2001 From: Shaun Weatherly Date: Fri, 17 Jan 2025 14:18:34 -0500 Subject: [PATCH 74/96] Test forced library --- .github/workflows/quemb_unittest.yml | 1 + src/quemb/shared/external/libmkl_def.so.1 | Bin 0 -> 42420592 bytes 2 files changed, 1 insertion(+) create mode 100755 src/quemb/shared/external/libmkl_def.so.1 diff --git a/.github/workflows/quemb_unittest.yml b/.github/workflows/quemb_unittest.yml index b88521bd..21023cf6 100644 --- a/.github/workflows/quemb_unittest.yml +++ b/.github/workflows/quemb_unittest.yml @@ -155,6 +155,7 @@ jobs: - name: Test with pytest run: | + cp src/quemb/shared/external/libmkl_def.so.1 ${{ env.pythonLocation }}/lib/python${{ matrix.python-version }}/site-packages/block2.libs/libmkl_def.so.1 cd tests # 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