From 7a8c8144681682c346db8dbc05ed8472a2212fea Mon Sep 17 00:00:00 2001 From: Oskar Weser Date: Fri, 1 Nov 2024 14:04:25 -0400 Subject: [PATCH 01/13] added pyproject.toml to enable pip install --- pyproject.toml | 41 +++++++++++++++++++++++++++++++++++++++++ 1 file changed, 41 insertions(+) create mode 100644 pyproject.toml diff --git a/pyproject.toml b/pyproject.toml new file mode 100644 index 0000000..d680010 --- /dev/null +++ b/pyproject.toml @@ -0,0 +1,41 @@ +[build-system] +requires = ["setuptools >= 61.0"] +build-backend = "setuptools.build_meta" + +[tool.setuptools] +py-modules = ["libdmet", "libdmet_solid"] + +[project] +name = "libdmet" +version = "0.5" +dependencies = ["pyscf", "numpy", "scipy", "h5py"] +requires-python = ">= 3.1" +authors = [ + {name = "Zhihao Cui", email = "zhcui0408@gmail.com"}, +] +maintainers = [ + {name = "Zhihao Cui", email = "zhcui0408@gmail.com"}, +] +description = "A library of density matrix embedding theory (DMET) for lattice models and realistic solids." +readme = "README.md" +classifiers = [ + # How mature is this project? Common values are + # 3 - Alpha + # 4 - Beta + # 5 - Production/Stable + "Development Status :: 4 - Beta", + + # Indicate who your project is intended for + "Intended Audience :: Developers", + "Topic :: Software Development :: Build Tools", + + # Pick your license as you wish (see also "license" above) + "License :: OSI Approved :: GNU General Public License v3 (GPLv3)", + + # Specify the Python versions you support here. + "Programming Language :: Python :: 3", +] + +[project.urls] +Repository = "https://github.com/gkclab/libdmet_preview" +"Bug Tracker" = "https://github.com/gkclab/libdmet_preview/issues" From 72113ed91cc9c8bbd722d9efb10f83456c56d9b4 Mon Sep 17 00:00:00 2001 From: Oskar Weser Date: Fri, 1 Nov 2024 14:12:34 -0400 Subject: [PATCH 02/13] adjusted README with updated installation instructions --- README.md | 19 ++++++++++++------- 1 file changed, 12 insertions(+), 7 deletions(-) diff --git a/README.md b/README.md index fd20189..bd7e5d1 100644 --- a/README.md +++ b/README.md @@ -8,14 +8,19 @@ A library of density matrix embedding theory (DMET) for lattice models and reali Installation ------------ -* Prerequisites +* Prerequisites (will be automatically installed.) - [PySCF](https://github.com/pyscf/pyscf) 2.0 or higher. -* Add libdmet top-level directory to your `PYTHONPATH` and you are all set! - e.g. if libdmet_preview is installed in `/opt`, your `PYTHONPATH` should be - export PYTHONPATH=/opt/libdmet_preview:$PYTHONPATH - +* Either clone the repository and execute in the directory +``` +pip install . +``` +* or call +``` +pip install git+https://github.com/gkclab/libdmet_preview.git@main +``` + * Extensions - [Wannier90](https://github.com/wannier-developers/wannier90): optional, for wannier functions as local orbitals. - [Block2](https://github.com/block-hczhai/block2-preview.git): optional, for DMRG solver. @@ -27,10 +32,10 @@ Reference The following papers should be cited in publications utilizing the libDMET program package: -Zhi-Hao Cui, Tianyu Zhu, Garnet Kin-Lic Chan, Efficient Implementation of Ab Initio Quantum Embedding in Periodic Systems: +Zhi-Hao Cui, Tianyu Zhu, Garnet Kin-Lic Chan, Efficient Implementation of Ab Initio Quantum Embedding in Periodic Systems: Density Matrix Embedding Theory, [J. Chem. Theory Comput. 2020, 16, 1, 119-129.](https://pubs.acs.org/doi/10.1021/acs.jctc.9b00933) -Tianyu Zhu, Zhi-Hao Cui, Garnet Kin-Lic Chan, Efficient Formulation of Ab Initio Quantum Embedding in Periodic Systems: +Tianyu Zhu, Zhi-Hao Cui, Garnet Kin-Lic Chan, Efficient Formulation of Ab Initio Quantum Embedding in Periodic Systems: Dynamical Mean-Field Theory, [J. Chem. Theory Comput. 2020, 16, 1, 141-153.](https://pubs.acs.org/doi/abs/10.1021/acs.jctc.9b00934) From 94c4e50e00822cd29aaf93be5554a59d56df2d68 Mon Sep 17 00:00:00 2001 From: Oskar Weser Date: Fri, 1 Nov 2024 14:13:43 -0400 Subject: [PATCH 03/13] reordered installation instructions --- README.md | 8 ++++---- 1 file changed, 4 insertions(+), 4 deletions(-) diff --git a/README.md b/README.md index bd7e5d1..0fd6a5b 100644 --- a/README.md +++ b/README.md @@ -12,13 +12,13 @@ Installation - [PySCF](https://github.com/pyscf/pyscf) 2.0 or higher. -* Either clone the repository and execute in the directory +* Just call ``` -pip install . +pip install git+https://github.com/gkclab/libdmet_preview.git@main ``` -* or call +* or clone the repository and execute in its main directory ``` -pip install git+https://github.com/gkclab/libdmet_preview.git@main +pip install . ``` * Extensions From 2171410c79fe29a54a5aecc907c3d2dcebaa0efe Mon Sep 17 00:00:00 2001 From: Oskar Weser Date: Fri, 1 Nov 2024 16:12:16 -0400 Subject: [PATCH 04/13] small fix --- pyproject.toml | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/pyproject.toml b/pyproject.toml index d680010..07d18a3 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -3,7 +3,8 @@ requires = ["setuptools >= 61.0"] build-backend = "setuptools.build_meta" [tool.setuptools] -py-modules = ["libdmet", "libdmet_solid"] +packages = ["libdmet", "libdmet_solid"] + [project] name = "libdmet" From f72f5d6ea69d1828aef91aff370ead42550d2ff7 Mon Sep 17 00:00:00 2001 From: Oskar Weser Date: Fri, 1 Nov 2024 17:13:59 -0400 Subject: [PATCH 05/13] added other missing prerequesites - made it explicit that dependencies are not installed, if they are already present --- README.md | 5 ++++- pyproject.toml | 2 +- 2 files changed, 5 insertions(+), 2 deletions(-) diff --git a/README.md b/README.md index 0fd6a5b..cc35395 100644 --- a/README.md +++ b/README.md @@ -8,8 +8,11 @@ A library of density matrix embedding theory (DMET) for lattice models and reali Installation ------------ -* Prerequisites (will be automatically installed.) +* Prerequisites (will be automatically installed if not yet present.) - [PySCF](https://github.com/pyscf/pyscf) 2.0 or higher. + - [numpy](https://numpy.org/doc/stable/index.html) + - [scipy](https://scipy.org/) + - [h5py](https://www.h5py.org/) * Just call diff --git a/pyproject.toml b/pyproject.toml index 07d18a3..a8d5881 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -9,7 +9,7 @@ packages = ["libdmet", "libdmet_solid"] [project] name = "libdmet" version = "0.5" -dependencies = ["pyscf", "numpy", "scipy", "h5py"] +dependencies = ["pyscf>=2.0", "numpy", "scipy", "h5py"] requires-python = ">= 3.1" authors = [ {name = "Zhihao Cui", email = "zhcui0408@gmail.com"}, From 613433e8fb02ac20a05a65f5feaf43111588a585 Mon Sep 17 00:00:00 2001 From: Oskar Weser Date: Sat, 2 Nov 2024 10:56:53 -0400 Subject: [PATCH 06/13] added missing imports to __init__.py this is necessary for packages, because otherwise the import of submodules is delayed until they are explicitly needed; i.e. import libdmet would not yet import `libdmet.basis_transform`. One would have to also import explicitly import libdmet.basis_transform While these delayed imports make sense for large packages, such as scipy, it does not make sense here. --- libdmet/__init__.py | 11 ++++++++ pyproject.toml | 67 ++++++++++++++++++++++----------------------- 2 files changed, 44 insertions(+), 34 deletions(-) diff --git a/libdmet/__init__.py b/libdmet/__init__.py index 8897d79..858fb3b 100644 --- a/libdmet/__init__.py +++ b/libdmet/__init__.py @@ -5,3 +5,14 @@ libDMET version %s A periodic DMET library for lattice model and realistic solid. """ % (__version__) + +import libdmet.basis_transform +import libdmet.dmet +import libdmet.integral +import libdmet.lo +import libdmet.routine +import libdmet.solver +import libdmet.system +import libdmet.utils + +__all__ = ["basis_transform", "dmet", "integral", "lo", "routine", "solver", "system", "utils"] \ No newline at end of file diff --git a/pyproject.toml b/pyproject.toml index a8d5881..566f787 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -1,42 +1,41 @@ [build-system] -requires = ["setuptools >= 61.0"] -build-backend = "setuptools.build_meta" + requires = ["setuptools >= 61.0"] + build-backend = "setuptools.build_meta" + [tool.setuptools] -packages = ["libdmet", "libdmet_solid"] + packages = ["libdmet", "libdmet_solid"] [project] -name = "libdmet" -version = "0.5" -dependencies = ["pyscf>=2.0", "numpy", "scipy", "h5py"] -requires-python = ">= 3.1" -authors = [ - {name = "Zhihao Cui", email = "zhcui0408@gmail.com"}, -] -maintainers = [ - {name = "Zhihao Cui", email = "zhcui0408@gmail.com"}, -] -description = "A library of density matrix embedding theory (DMET) for lattice models and realistic solids." -readme = "README.md" -classifiers = [ - # How mature is this project? Common values are - # 3 - Alpha - # 4 - Beta - # 5 - Production/Stable - "Development Status :: 4 - Beta", - - # Indicate who your project is intended for - "Intended Audience :: Developers", - "Topic :: Software Development :: Build Tools", - - # Pick your license as you wish (see also "license" above) - "License :: OSI Approved :: GNU General Public License v3 (GPLv3)", - - # Specify the Python versions you support here. - "Programming Language :: Python :: 3", -] + name = "libdmet" + version = "0.5" + dependencies = ["pyscf>=2.0", "numpy", "scipy", "h5py"] + requires-python = ">= 3.1" + authors = [ + {name = "Zhihao Cui", email = "zhcui0408@gmail.com"}, + ] + maintainers = [ + {name = "Zhihao Cui", email = "zhcui0408@gmail.com"}, + ] + description = "A library of density matrix embedding theory (DMET) for lattice models and realistic solids." + readme = "README.md" + classifiers = [ + # How mature is this project? Common values are + # 3 - Alpha + # 4 - Beta + # 5 - Production/Stable + "Development Status :: 4 - Beta", + + "Intended Audience :: Developers", + "Topic :: Software Development :: Build Tools", + + "License :: OSI Approved :: GNU General Public License v3 (GPLv3)", + + "Programming Language :: Python :: 3", + ] + [project.urls] -Repository = "https://github.com/gkclab/libdmet_preview" -"Bug Tracker" = "https://github.com/gkclab/libdmet_preview/issues" + Repository = "https://github.com/gkclab/libdmet_preview" + "Bug Tracker" = "https://github.com/gkclab/libdmet_preview/issues" From 27b7e8c4292027eabee4cc79be24a5f31539b56b Mon Sep 17 00:00:00 2001 From: Oskar Weser Date: Sat, 2 Nov 2024 11:18:55 -0400 Subject: [PATCH 07/13] still trying to make the pip git installation work :-( --- pyproject.toml | 7 +++++-- 1 file changed, 5 insertions(+), 2 deletions(-) diff --git a/pyproject.toml b/pyproject.toml index 566f787..0ead89f 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -3,8 +3,11 @@ build-backend = "setuptools.build_meta" -[tool.setuptools] - packages = ["libdmet", "libdmet_solid"] +# [tool.setuptools] +# packages = ["libdmet", "libdmet_solid"] +[tool.setuptools.packages] + find = {namespaces = false, where = ["libdmet", "libdmet_solid"]} + [project] From e79fe285cacb8cd8a3ba7ea9f4af948d40c2a9a2 Mon Sep 17 00:00:00 2001 From: Oskar Weser Date: Sat, 2 Nov 2024 11:28:34 -0400 Subject: [PATCH 08/13] still working on pip git install --- pyproject.toml | 9 +++++++-- 1 file changed, 7 insertions(+), 2 deletions(-) diff --git a/pyproject.toml b/pyproject.toml index 0ead89f..4ba1721 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -5,8 +5,13 @@ # [tool.setuptools] # packages = ["libdmet", "libdmet_solid"] -[tool.setuptools.packages] - find = {namespaces = false, where = ["libdmet", "libdmet_solid"]} +# # [tool.setuptools.packages] +# # find = {include = ["libdmet", "libdmet_solid"]} +[tool.setuptools.packages.find] + where = ["."] # list of folders that contain the packages (["."] by default) + include = ["libdmet", "libdmet_solid"] # package names should match these glob patterns (["*"] by default) + exclude = [] # exclude packages matching these glob patterns (empty by default) + namespaces = false # to disable scanning PEP 420 namespaces (true by default) From 9d4278eb7416e734d960bbebc21cc859cae543f6 Mon Sep 17 00:00:00 2001 From: Oskar Weser Date: Sat, 2 Nov 2024 12:07:07 -0400 Subject: [PATCH 09/13] moved into src directory --- {libdmet => src/libdmet}/__init__.py | 0 .../libdmet}/basis_transform/__init__.py | 0 .../libdmet}/basis_transform/eri_transform.py | 0 .../libdmet}/basis_transform/eri_transform_mpi.py | 0 .../libdmet}/basis_transform/make_basis.py | 0 .../libdmet}/basis_transform/test/clean.sh | 0 .../basis_transform/test/t_eri_transform_gdf_mpi.py | 0 .../basis_transform/test/t_eri_transform_gso_mpi.py | 0 .../basis_transform/test/test_convert_eri_to_gdf.py | 0 .../basis_transform/test/test_eri_transform_aft.py | 0 .../basis_transform/test/test_eri_transform_fft.py | 0 .../basis_transform/test/test_eri_transform_gdf.py | 0 .../basis_transform/test/test_eri_transform_gso.py | 0 .../basis_transform/test/test_eri_transform_mdf.py | 0 .../basis_transform/test/test_eri_transform_uhf.py | 0 .../basis_transform/test/test_make_basis.py | 0 .../basis_transform/test/test_martin_basis.py | 0 .../basis_transform/test/test_transform_gdf.py | 0 {libdmet => src/libdmet}/dmet/HubPhSymm.py | 0 {libdmet => src/libdmet}/dmet/Hubbard.py | 0 {libdmet => src/libdmet}/dmet/HubbardBCS.py | 0 {libdmet => src/libdmet}/dmet/HubbardGSO.py | 0 {libdmet => src/libdmet}/dmet/__init__.py | 0 {libdmet => src/libdmet}/dmet/abinitio.py | 0 {libdmet => src/libdmet}/dmet/abinitioBCS.py | 0 {libdmet => src/libdmet}/dmet/quad_fit.py | 0 {libdmet => src/libdmet}/dmet/test/clean.sh | 0 {libdmet => src/libdmet}/dmet/test/test_quad_fit.py | 0 {libdmet => src/libdmet}/integral/__init__.py | 0 .../libdmet}/integral/full_integral_emb_casci.py | 0 .../integral/gen_full_integral_emb_casci.py | 0 .../libdmet}/integral/gen_integral_emb_casci.py | 0 .../integral/gen_integral_emb_casci_save_mem.py | 0 .../libdmet}/integral/gen_integral_localize.py | 0 .../libdmet}/integral/gen_integral_localize_qp.py | 0 .../libdmet}/integral/gen_integral_nonlocal_emb.py | 0 .../libdmet}/integral/integral_emb_casci.py | 0 .../integral/integral_emb_casci_save_mem.py | 0 .../libdmet}/integral/integral_localize.py | 0 .../libdmet}/integral/integral_localize_qp.py | 0 .../libdmet}/integral/integral_nonlocal_emb.py | 0 {libdmet => src/libdmet}/lo/__init__.py | 0 {libdmet => src/libdmet}/lo/clean.sh | 0 {libdmet => src/libdmet}/lo/edmiston.py | 0 {libdmet => src/libdmet}/lo/iao.py | 0 {libdmet => src/libdmet}/lo/ibo.py | 0 {libdmet => src/libdmet}/lo/lowdin.py | 0 {libdmet => src/libdmet}/lo/proj_wannier.py | 0 {libdmet => src/libdmet}/lo/pywannier90.py | 0 {libdmet => src/libdmet}/lo/scdm.py | 0 {libdmet => src/libdmet}/lo/test/HBCO.pos | 0 {libdmet => src/libdmet}/lo/test/cc-pvdz | 0 {libdmet => src/libdmet}/lo/test/ccpvdz-atom-iao | 0 .../libdmet}/lo/test/ccpvdz-atom-iao-core | 0 .../libdmet}/lo/test/ccpvdz-atom-iao-val | 0 {libdmet => src/libdmet}/lo/test/clean.sh | 0 {libdmet => src/libdmet}/lo/test/t_proj_wannier.py | 0 {libdmet => src/libdmet}/lo/test/t_wannier.py | 0 {libdmet => src/libdmet}/lo/test/test_dft_lo_mol.py | 0 {libdmet => src/libdmet}/lo/test/test_edmiston.py | 0 {libdmet => src/libdmet}/lo/test/test_iao.py | 0 {libdmet => src/libdmet}/lo/test/test_lowdin.py | 0 {libdmet => src/libdmet}/lo/test/test_scdm.py | 0 {libdmet => src/libdmet}/routine/__init__.py | 0 {libdmet => src/libdmet}/routine/bcs.py | 0 {libdmet => src/libdmet}/routine/bcs_helper.py | 0 {libdmet => src/libdmet}/routine/diis.py | 0 {libdmet => src/libdmet}/routine/fit.py | 0 {libdmet => src/libdmet}/routine/fit_helper.py | 0 {libdmet => src/libdmet}/routine/ftsystem.py | 0 {libdmet => src/libdmet}/routine/kgks.py | 0 {libdmet => src/libdmet}/routine/krkspu.py | 0 {libdmet => src/libdmet}/routine/krkspu_ksymm.py | 0 {libdmet => src/libdmet}/routine/kukspu.py | 0 {libdmet => src/libdmet}/routine/kukspu_ksymm.py | 0 {libdmet => src/libdmet}/routine/localizer.py | 0 {libdmet => src/libdmet}/routine/mfd.py | 0 {libdmet => src/libdmet}/routine/mfd_mpi.py | 0 {libdmet => src/libdmet}/routine/pbc_helper.py | 0 {libdmet => src/libdmet}/routine/pdft_helper.py | 0 {libdmet => src/libdmet}/routine/qsgw_dc.py | 0 {libdmet => src/libdmet}/routine/slater.py | 0 {libdmet => src/libdmet}/routine/slater_helper.py | 0 {libdmet => src/libdmet}/routine/spinless.py | 0 {libdmet => src/libdmet}/routine/spinless_helper.py | 0 {libdmet => src/libdmet}/routine/test/CCO-ghost.pos | 0 {libdmet => src/libdmet}/routine/test/CCO.pos | 0 {libdmet => src/libdmet}/routine/test/clean.sh | 0 {libdmet => src/libdmet}/routine/test/rdm1_lo | Bin .../libdmet}/routine/test/test_bath_eig.py | 0 {libdmet => src/libdmet}/routine/test/test_fit.py | 0 .../libdmet}/routine/test/test_ft_system.py | 0 .../libdmet}/routine/test/test_localizer.py | 0 .../libdmet}/routine/test/test_mfd_mpi.py | 0 .../libdmet}/routine/test/test_mfd_scf.py | 0 .../libdmet}/routine/test/test_pbc_helper.py | 0 .../libdmet}/routine/test/test_scaled_hf.py | 0 .../libdmet}/routine/test/test_slater.py | 0 .../libdmet}/routine/test/test_spinless.py | 0 {libdmet => src/libdmet}/routine/test/test_vca.py | 0 {libdmet => src/libdmet}/routine/test/test_vcor.py | 0 {libdmet => src/libdmet}/routine/vcor.py | 0 {libdmet => src/libdmet}/settings.py | 0 {libdmet => src/libdmet}/solver/__init__.py | 0 {libdmet => src/libdmet}/solver/afqmc.py | 0 {libdmet => src/libdmet}/solver/bcs_dmrgci.py | 0 {libdmet => src/libdmet}/solver/bcs_dmrgscf.py | 0 {libdmet => src/libdmet}/solver/block.py | 0 {libdmet => src/libdmet}/solver/casscf.py | 0 {libdmet => src/libdmet}/solver/cc.py | 0 {libdmet => src/libdmet}/solver/ccd.py | 0 {libdmet => src/libdmet}/solver/dmrgci.py | 0 {libdmet => src/libdmet}/solver/dqmc.py | 0 {libdmet => src/libdmet}/solver/fci.py | 0 {libdmet => src/libdmet}/solver/gcasci.py | 0 {libdmet => src/libdmet}/solver/gccd.py | 0 .../libdmet}/solver/gccd_intermediates.py | 0 {libdmet => src/libdmet}/solver/gccd_lambda.py | 0 {libdmet => src/libdmet}/solver/gccd_rdm.py | 0 {libdmet => src/libdmet}/solver/gccsd_ite.py | 0 {libdmet => src/libdmet}/solver/gmc1step.py | 0 {libdmet => src/libdmet}/solver/gmc2step.py | 0 {libdmet => src/libdmet}/solver/gmc_ao2mo.py | 0 {libdmet => src/libdmet}/solver/gmp2.py | 0 {libdmet => src/libdmet}/solver/gso_dmrgci.py | 0 {libdmet => src/libdmet}/solver/gtccsd.py | 0 {libdmet => src/libdmet}/solver/impurity_solver.py | 0 {libdmet => src/libdmet}/solver/lgccd.py | 0 {libdmet => src/libdmet}/solver/lgccsd.py | 0 {libdmet => src/libdmet}/solver/mp.py | 0 {libdmet => src/libdmet}/solver/mpicc.py | 0 {libdmet => src/libdmet}/solver/mpicc_main.py | 0 {libdmet => src/libdmet}/solver/scf.py | 0 {libdmet => src/libdmet}/solver/scf_mu.py | 0 {libdmet => src/libdmet}/solver/scf_solver.py | 0 {libdmet => src/libdmet}/solver/settings.py | 0 {libdmet => src/libdmet}/solver/settings.py.example | 0 {libdmet => src/libdmet}/solver/shci.py | 0 {libdmet => src/libdmet}/solver/test/clean.sh | 0 {libdmet => src/libdmet}/solver/test/onepdm.0.0 | 0 {libdmet => src/libdmet}/solver/test/onepdm.0.0.bin | Bin {libdmet => src/libdmet}/solver/test/test_block.py | 0 {libdmet => src/libdmet}/solver/test/test_cc.py | 0 {libdmet => src/libdmet}/solver/test/test_dmrgci.py | 0 {libdmet => src/libdmet}/solver/test/test_gmp2.py | 0 .../libdmet}/solver/test/test_gsodmrgci.py | 0 {libdmet => src/libdmet}/solver/test/test_gtccsd.py | 0 {libdmet => src/libdmet}/solver/test/test_mp.py | 0 {libdmet => src/libdmet}/solver/test/test_mpicc.py | 0 {libdmet => src/libdmet}/solver/test/test_scf.py | 0 .../libdmet}/solver/test/test_scf_solver.py | 0 .../libdmet}/solver/test/test_ucasscf.py | 0 {libdmet => src/libdmet}/solver/test/twopdm.0.0 | 0 {libdmet => src/libdmet}/solver/test/twopdm.0.0.bin | Bin {libdmet => src/libdmet}/solver/uccd.py | 0 {libdmet => src/libdmet}/solver/uccsd_ite.py | 0 {libdmet => src/libdmet}/solver/uccsd_rdm.py | 0 {libdmet => src/libdmet}/solver/umc1step.py | 0 {libdmet => src/libdmet}/solver/umc2step.py | 0 {libdmet => src/libdmet}/solver/umc_ao2mo.py | 0 {libdmet => src/libdmet}/solver/utccsd.py | 0 {libdmet => src/libdmet}/system/__init__.py | 0 {libdmet => src/libdmet}/system/analyze.py | 0 {libdmet => src/libdmet}/system/fourier.py | 0 {libdmet => src/libdmet}/system/hamiltonian.py | 0 {libdmet => src/libdmet}/system/integral.py | 0 {libdmet => src/libdmet}/system/lattice.py | 0 {libdmet => src/libdmet}/system/molecule.py | 0 .../libdmet}/system/test/.test_hamiltonian.py.swp | Bin {libdmet => src/libdmet}/system/test/DMETDUMP | 0 {libdmet => src/libdmet}/system/test/HUBDUMP | 0 {libdmet => src/libdmet}/system/test/clean.sh | 0 .../libdmet}/system/test/test_fourier.py | 0 .../libdmet}/system/test/test_hamiltonian.py | 0 .../libdmet}/system/test/test_integral.py | 0 .../libdmet}/system/test/test_lattice.py | 0 .../libdmet}/system/test/test_super_exchange.py | 0 {libdmet => src/libdmet}/test/block.cmd | 0 {libdmet => src/libdmet}/test/clean.sh | 0 {libdmet => src/libdmet}/test/rdm1_imp_ref0 | Bin {libdmet => src/libdmet}/test/test_1H_imp.py | 0 {libdmet => src/libdmet}/test/test_E1_from_glob.py | 0 {libdmet => src/libdmet}/test/test_bcc_solver.py | 0 {libdmet => src/libdmet}/test/test_cc_solver.py | 0 {libdmet => src/libdmet}/test/test_csc.py | 0 {libdmet => src/libdmet}/test/test_det.py | 0 {libdmet => src/libdmet}/test/test_dft+dmet.py | 0 .../libdmet}/test/test_fit_active_space.py | 0 .../libdmet}/test/test_gso_hchain_int_bath.py | 0 .../libdmet}/test/test_gso_hchain_int_bath_uhf.py | 0 .../libdmet}/test/test_gso_hchain_int_bath_uks.py | 0 {libdmet => src/libdmet}/test/test_half_imp.py | 0 {libdmet => src/libdmet}/test/test_hub1d_ib.py | 0 {libdmet => src/libdmet}/test/test_hub1d_nib.py | 0 {libdmet => src/libdmet}/test/test_hub2d_ib.py | 0 {libdmet => src/libdmet}/test/test_hub2d_nib.py | 0 {libdmet => src/libdmet}/test/test_hub2dbcs_nib.py | 0 {libdmet => src/libdmet}/test/test_idem_fit.py | 0 {libdmet => src/libdmet}/test/test_imp_idx.py | 0 {libdmet => src/libdmet}/test/test_mfd.py | 0 {libdmet => src/libdmet}/test/test_mfd_fft.py | 0 {libdmet => src/libdmet}/test/test_mfd_uhf.py | 0 {libdmet => src/libdmet}/test/test_non_int_bath.py | 0 .../libdmet}/test/test_non_int_bath_uhf.py | 0 {libdmet => src/libdmet}/test/test_pdmet.py | 0 .../libdmet}/test/test_self_consistency.py | 0 .../libdmet}/test/test_spinless_model.py | 0 {libdmet => src/libdmet}/test/test_spinless_mol.py | 0 {libdmet => src/libdmet}/test/test_spinless_nib.py | 0 {libdmet => src/libdmet}/test/test_ucc_solver.py | 0 {libdmet => src/libdmet}/test/test_vcor_nonlocal.py | 0 {libdmet => src/libdmet}/utils/__init__.py | 0 {libdmet => src/libdmet}/utils/cholesky.py | 0 {libdmet => src/libdmet}/utils/cubegen.py | 0 {libdmet => src/libdmet}/utils/dca_transform.py | 0 {libdmet => src/libdmet}/utils/extrapolate_M.py | 0 {libdmet => src/libdmet}/utils/get_order_param.py | 0 {libdmet => src/libdmet}/utils/iotools.py | 0 {libdmet => src/libdmet}/utils/lattice_plot.py | 0 {libdmet => src/libdmet}/utils/logger.py | 0 {libdmet => src/libdmet}/utils/misc.py | 0 {libdmet => src/libdmet}/utils/plot.py | 0 {libdmet => src/libdmet}/utils/test/CuO2_2x2 | 0 {libdmet => src/libdmet}/utils/test/CuO2_PM | 0 {libdmet => src/libdmet}/utils/test/GRho_3band | Bin {libdmet => src/libdmet}/utils/test/HBCO.pos | 0 {libdmet => src/libdmet}/utils/test/clean.sh | 0 {libdmet => src/libdmet}/utils/test/rho_3band | Bin .../libdmet}/utils/test/test_cholesky.py | 0 {libdmet => src/libdmet}/utils/test/test_dca.py | 0 .../libdmet}/utils/test/test_get_order_param.py | 0 {libdmet => src/libdmet}/utils/test/test_iotools.py | 0 .../libdmet}/utils/test/test_lattice_plot.py | 0 {libdmet => src/libdmet}/utils/test/test_logger.py | 0 {libdmet => src/libdmet}/utils/test/test_misc.py | 0 {libdmet => src/libdmet}/utils/test/test_plot.py | 0 {libdmet_solid => src/libdmet_solid}/__init__.py | 0 237 files changed, 0 insertions(+), 0 deletions(-) rename {libdmet => src/libdmet}/__init__.py (100%) rename {libdmet => src/libdmet}/basis_transform/__init__.py (100%) rename {libdmet => src/libdmet}/basis_transform/eri_transform.py (100%) rename {libdmet => src/libdmet}/basis_transform/eri_transform_mpi.py (100%) rename {libdmet => src/libdmet}/basis_transform/make_basis.py (100%) rename {libdmet => src/libdmet}/basis_transform/test/clean.sh (100%) rename {libdmet => src/libdmet}/basis_transform/test/t_eri_transform_gdf_mpi.py (100%) rename {libdmet => src/libdmet}/basis_transform/test/t_eri_transform_gso_mpi.py (100%) rename {libdmet => src/libdmet}/basis_transform/test/test_convert_eri_to_gdf.py (100%) rename {libdmet => src/libdmet}/basis_transform/test/test_eri_transform_aft.py (100%) rename {libdmet => src/libdmet}/basis_transform/test/test_eri_transform_fft.py (100%) rename {libdmet => src/libdmet}/basis_transform/test/test_eri_transform_gdf.py (100%) rename {libdmet => src/libdmet}/basis_transform/test/test_eri_transform_gso.py (100%) rename {libdmet => src/libdmet}/basis_transform/test/test_eri_transform_mdf.py (100%) rename {libdmet => src/libdmet}/basis_transform/test/test_eri_transform_uhf.py (100%) rename {libdmet => src/libdmet}/basis_transform/test/test_make_basis.py (100%) rename {libdmet => src/libdmet}/basis_transform/test/test_martin_basis.py (100%) rename {libdmet => src/libdmet}/basis_transform/test/test_transform_gdf.py (100%) rename {libdmet => src/libdmet}/dmet/HubPhSymm.py (100%) rename {libdmet => src/libdmet}/dmet/Hubbard.py (100%) rename {libdmet => src/libdmet}/dmet/HubbardBCS.py (100%) rename {libdmet => src/libdmet}/dmet/HubbardGSO.py (100%) rename {libdmet => src/libdmet}/dmet/__init__.py (100%) rename {libdmet => src/libdmet}/dmet/abinitio.py (100%) rename {libdmet => src/libdmet}/dmet/abinitioBCS.py (100%) rename {libdmet => src/libdmet}/dmet/quad_fit.py (100%) rename {libdmet => src/libdmet}/dmet/test/clean.sh (100%) rename {libdmet => src/libdmet}/dmet/test/test_quad_fit.py (100%) rename {libdmet => src/libdmet}/integral/__init__.py (100%) rename {libdmet => src/libdmet}/integral/full_integral_emb_casci.py (100%) rename {libdmet => src/libdmet}/integral/gen_full_integral_emb_casci.py (100%) rename {libdmet => src/libdmet}/integral/gen_integral_emb_casci.py (100%) rename {libdmet => src/libdmet}/integral/gen_integral_emb_casci_save_mem.py (100%) rename {libdmet => src/libdmet}/integral/gen_integral_localize.py (100%) rename {libdmet => src/libdmet}/integral/gen_integral_localize_qp.py (100%) rename {libdmet => src/libdmet}/integral/gen_integral_nonlocal_emb.py (100%) rename {libdmet => src/libdmet}/integral/integral_emb_casci.py (100%) rename {libdmet => src/libdmet}/integral/integral_emb_casci_save_mem.py (100%) rename {libdmet => src/libdmet}/integral/integral_localize.py (100%) rename {libdmet => src/libdmet}/integral/integral_localize_qp.py (100%) rename {libdmet => src/libdmet}/integral/integral_nonlocal_emb.py (100%) rename {libdmet => src/libdmet}/lo/__init__.py (100%) rename {libdmet => src/libdmet}/lo/clean.sh (100%) rename {libdmet => src/libdmet}/lo/edmiston.py (100%) rename {libdmet => src/libdmet}/lo/iao.py (100%) rename {libdmet => src/libdmet}/lo/ibo.py (100%) rename {libdmet => src/libdmet}/lo/lowdin.py (100%) rename {libdmet => src/libdmet}/lo/proj_wannier.py (100%) rename {libdmet => src/libdmet}/lo/pywannier90.py (100%) rename {libdmet => src/libdmet}/lo/scdm.py (100%) rename {libdmet => src/libdmet}/lo/test/HBCO.pos (100%) rename {libdmet => src/libdmet}/lo/test/cc-pvdz (100%) rename {libdmet => src/libdmet}/lo/test/ccpvdz-atom-iao (100%) rename {libdmet => src/libdmet}/lo/test/ccpvdz-atom-iao-core (100%) rename {libdmet => src/libdmet}/lo/test/ccpvdz-atom-iao-val (100%) rename {libdmet => src/libdmet}/lo/test/clean.sh (100%) rename {libdmet => src/libdmet}/lo/test/t_proj_wannier.py (100%) rename {libdmet => src/libdmet}/lo/test/t_wannier.py (100%) rename {libdmet => src/libdmet}/lo/test/test_dft_lo_mol.py (100%) rename {libdmet => src/libdmet}/lo/test/test_edmiston.py (100%) rename {libdmet => src/libdmet}/lo/test/test_iao.py (100%) rename {libdmet => src/libdmet}/lo/test/test_lowdin.py (100%) rename {libdmet => src/libdmet}/lo/test/test_scdm.py (100%) rename {libdmet => src/libdmet}/routine/__init__.py (100%) rename {libdmet => src/libdmet}/routine/bcs.py (100%) rename {libdmet => src/libdmet}/routine/bcs_helper.py (100%) rename {libdmet => src/libdmet}/routine/diis.py (100%) rename {libdmet => src/libdmet}/routine/fit.py (100%) rename {libdmet => src/libdmet}/routine/fit_helper.py (100%) rename {libdmet => src/libdmet}/routine/ftsystem.py (100%) rename {libdmet => src/libdmet}/routine/kgks.py (100%) rename {libdmet => src/libdmet}/routine/krkspu.py (100%) rename {libdmet => src/libdmet}/routine/krkspu_ksymm.py (100%) rename {libdmet => src/libdmet}/routine/kukspu.py (100%) rename {libdmet => src/libdmet}/routine/kukspu_ksymm.py (100%) rename {libdmet => src/libdmet}/routine/localizer.py (100%) rename {libdmet => src/libdmet}/routine/mfd.py (100%) rename {libdmet => src/libdmet}/routine/mfd_mpi.py (100%) rename {libdmet => src/libdmet}/routine/pbc_helper.py (100%) rename {libdmet => src/libdmet}/routine/pdft_helper.py (100%) rename {libdmet => src/libdmet}/routine/qsgw_dc.py (100%) rename {libdmet => src/libdmet}/routine/slater.py (100%) rename {libdmet => src/libdmet}/routine/slater_helper.py (100%) rename {libdmet => src/libdmet}/routine/spinless.py (100%) rename {libdmet => src/libdmet}/routine/spinless_helper.py (100%) rename {libdmet => src/libdmet}/routine/test/CCO-ghost.pos (100%) rename {libdmet => src/libdmet}/routine/test/CCO.pos (100%) rename {libdmet => src/libdmet}/routine/test/clean.sh (100%) rename {libdmet => src/libdmet}/routine/test/rdm1_lo (100%) rename {libdmet => src/libdmet}/routine/test/test_bath_eig.py (100%) rename {libdmet => src/libdmet}/routine/test/test_fit.py (100%) rename {libdmet => src/libdmet}/routine/test/test_ft_system.py (100%) rename {libdmet => src/libdmet}/routine/test/test_localizer.py (100%) rename {libdmet => src/libdmet}/routine/test/test_mfd_mpi.py (100%) rename {libdmet => src/libdmet}/routine/test/test_mfd_scf.py (100%) rename {libdmet => src/libdmet}/routine/test/test_pbc_helper.py (100%) rename {libdmet => src/libdmet}/routine/test/test_scaled_hf.py (100%) rename {libdmet => src/libdmet}/routine/test/test_slater.py (100%) rename {libdmet => src/libdmet}/routine/test/test_spinless.py (100%) rename {libdmet => src/libdmet}/routine/test/test_vca.py (100%) rename {libdmet => src/libdmet}/routine/test/test_vcor.py (100%) rename {libdmet => src/libdmet}/routine/vcor.py (100%) rename {libdmet => src/libdmet}/settings.py (100%) rename {libdmet => src/libdmet}/solver/__init__.py (100%) rename {libdmet => src/libdmet}/solver/afqmc.py (100%) rename {libdmet => src/libdmet}/solver/bcs_dmrgci.py (100%) rename {libdmet => src/libdmet}/solver/bcs_dmrgscf.py (100%) rename {libdmet => src/libdmet}/solver/block.py (100%) rename {libdmet => src/libdmet}/solver/casscf.py (100%) rename {libdmet => src/libdmet}/solver/cc.py (100%) rename {libdmet => src/libdmet}/solver/ccd.py (100%) rename {libdmet => src/libdmet}/solver/dmrgci.py (100%) rename {libdmet => src/libdmet}/solver/dqmc.py (100%) rename {libdmet => src/libdmet}/solver/fci.py (100%) rename {libdmet => src/libdmet}/solver/gcasci.py (100%) rename {libdmet => src/libdmet}/solver/gccd.py (100%) rename {libdmet => src/libdmet}/solver/gccd_intermediates.py (100%) rename {libdmet => src/libdmet}/solver/gccd_lambda.py (100%) rename {libdmet => src/libdmet}/solver/gccd_rdm.py (100%) rename {libdmet => src/libdmet}/solver/gccsd_ite.py (100%) rename {libdmet => src/libdmet}/solver/gmc1step.py (100%) rename {libdmet => src/libdmet}/solver/gmc2step.py (100%) rename {libdmet => src/libdmet}/solver/gmc_ao2mo.py (100%) rename {libdmet => src/libdmet}/solver/gmp2.py (100%) rename {libdmet => src/libdmet}/solver/gso_dmrgci.py (100%) rename {libdmet => src/libdmet}/solver/gtccsd.py (100%) rename {libdmet => src/libdmet}/solver/impurity_solver.py (100%) rename {libdmet => src/libdmet}/solver/lgccd.py (100%) rename {libdmet => src/libdmet}/solver/lgccsd.py (100%) rename {libdmet => src/libdmet}/solver/mp.py (100%) rename {libdmet => src/libdmet}/solver/mpicc.py (100%) rename {libdmet => src/libdmet}/solver/mpicc_main.py (100%) rename {libdmet => src/libdmet}/solver/scf.py (100%) rename {libdmet => src/libdmet}/solver/scf_mu.py (100%) rename {libdmet => src/libdmet}/solver/scf_solver.py (100%) rename {libdmet => src/libdmet}/solver/settings.py (100%) rename {libdmet => src/libdmet}/solver/settings.py.example (100%) rename {libdmet => src/libdmet}/solver/shci.py (100%) rename {libdmet => src/libdmet}/solver/test/clean.sh (100%) rename {libdmet => src/libdmet}/solver/test/onepdm.0.0 (100%) rename {libdmet => src/libdmet}/solver/test/onepdm.0.0.bin (100%) rename {libdmet => src/libdmet}/solver/test/test_block.py (100%) rename {libdmet => src/libdmet}/solver/test/test_cc.py (100%) rename {libdmet => src/libdmet}/solver/test/test_dmrgci.py (100%) rename {libdmet => src/libdmet}/solver/test/test_gmp2.py (100%) rename {libdmet => src/libdmet}/solver/test/test_gsodmrgci.py (100%) rename {libdmet => src/libdmet}/solver/test/test_gtccsd.py (100%) rename {libdmet => src/libdmet}/solver/test/test_mp.py (100%) rename {libdmet => src/libdmet}/solver/test/test_mpicc.py (100%) rename {libdmet => src/libdmet}/solver/test/test_scf.py (100%) rename {libdmet => src/libdmet}/solver/test/test_scf_solver.py (100%) rename {libdmet => src/libdmet}/solver/test/test_ucasscf.py (100%) rename {libdmet => src/libdmet}/solver/test/twopdm.0.0 (100%) rename {libdmet => src/libdmet}/solver/test/twopdm.0.0.bin (100%) rename {libdmet => src/libdmet}/solver/uccd.py (100%) rename {libdmet => src/libdmet}/solver/uccsd_ite.py (100%) rename {libdmet => src/libdmet}/solver/uccsd_rdm.py (100%) rename {libdmet => src/libdmet}/solver/umc1step.py (100%) rename {libdmet => src/libdmet}/solver/umc2step.py (100%) rename {libdmet => src/libdmet}/solver/umc_ao2mo.py (100%) rename {libdmet => src/libdmet}/solver/utccsd.py (100%) rename {libdmet => src/libdmet}/system/__init__.py (100%) rename {libdmet => src/libdmet}/system/analyze.py (100%) rename {libdmet => src/libdmet}/system/fourier.py (100%) rename {libdmet => src/libdmet}/system/hamiltonian.py (100%) rename {libdmet => src/libdmet}/system/integral.py (100%) rename {libdmet => src/libdmet}/system/lattice.py (100%) rename {libdmet => src/libdmet}/system/molecule.py (100%) rename {libdmet => src/libdmet}/system/test/.test_hamiltonian.py.swp (100%) rename {libdmet => src/libdmet}/system/test/DMETDUMP (100%) rename {libdmet => src/libdmet}/system/test/HUBDUMP (100%) rename {libdmet => src/libdmet}/system/test/clean.sh (100%) rename {libdmet => src/libdmet}/system/test/test_fourier.py (100%) rename {libdmet => src/libdmet}/system/test/test_hamiltonian.py (100%) rename {libdmet => src/libdmet}/system/test/test_integral.py (100%) rename {libdmet => src/libdmet}/system/test/test_lattice.py (100%) rename {libdmet => src/libdmet}/system/test/test_super_exchange.py (100%) rename {libdmet => src/libdmet}/test/block.cmd (100%) rename {libdmet => src/libdmet}/test/clean.sh (100%) rename {libdmet => src/libdmet}/test/rdm1_imp_ref0 (100%) rename {libdmet => src/libdmet}/test/test_1H_imp.py (100%) rename {libdmet => src/libdmet}/test/test_E1_from_glob.py (100%) rename {libdmet => src/libdmet}/test/test_bcc_solver.py (100%) rename {libdmet => src/libdmet}/test/test_cc_solver.py (100%) rename {libdmet => src/libdmet}/test/test_csc.py (100%) rename {libdmet => src/libdmet}/test/test_det.py (100%) rename {libdmet => src/libdmet}/test/test_dft+dmet.py (100%) rename {libdmet => src/libdmet}/test/test_fit_active_space.py (100%) rename {libdmet => src/libdmet}/test/test_gso_hchain_int_bath.py (100%) rename {libdmet => src/libdmet}/test/test_gso_hchain_int_bath_uhf.py (100%) rename {libdmet => src/libdmet}/test/test_gso_hchain_int_bath_uks.py (100%) rename {libdmet => src/libdmet}/test/test_half_imp.py (100%) rename {libdmet => src/libdmet}/test/test_hub1d_ib.py (100%) rename {libdmet => src/libdmet}/test/test_hub1d_nib.py (100%) rename {libdmet => src/libdmet}/test/test_hub2d_ib.py (100%) rename {libdmet => src/libdmet}/test/test_hub2d_nib.py (100%) rename {libdmet => src/libdmet}/test/test_hub2dbcs_nib.py (100%) rename {libdmet => src/libdmet}/test/test_idem_fit.py (100%) rename {libdmet => src/libdmet}/test/test_imp_idx.py (100%) rename {libdmet => src/libdmet}/test/test_mfd.py (100%) rename {libdmet => src/libdmet}/test/test_mfd_fft.py (100%) rename {libdmet => src/libdmet}/test/test_mfd_uhf.py (100%) rename {libdmet => src/libdmet}/test/test_non_int_bath.py (100%) rename {libdmet => src/libdmet}/test/test_non_int_bath_uhf.py (100%) rename {libdmet => src/libdmet}/test/test_pdmet.py (100%) rename {libdmet => src/libdmet}/test/test_self_consistency.py (100%) rename {libdmet => src/libdmet}/test/test_spinless_model.py (100%) rename {libdmet => src/libdmet}/test/test_spinless_mol.py (100%) rename {libdmet => src/libdmet}/test/test_spinless_nib.py (100%) rename {libdmet => src/libdmet}/test/test_ucc_solver.py (100%) rename {libdmet => src/libdmet}/test/test_vcor_nonlocal.py (100%) rename {libdmet => src/libdmet}/utils/__init__.py (100%) rename {libdmet => src/libdmet}/utils/cholesky.py (100%) rename {libdmet => src/libdmet}/utils/cubegen.py (100%) rename {libdmet => src/libdmet}/utils/dca_transform.py (100%) rename {libdmet => src/libdmet}/utils/extrapolate_M.py (100%) rename {libdmet => src/libdmet}/utils/get_order_param.py (100%) rename {libdmet => src/libdmet}/utils/iotools.py (100%) rename {libdmet => src/libdmet}/utils/lattice_plot.py (100%) rename {libdmet => src/libdmet}/utils/logger.py (100%) rename {libdmet => src/libdmet}/utils/misc.py (100%) rename {libdmet => src/libdmet}/utils/plot.py (100%) rename {libdmet => src/libdmet}/utils/test/CuO2_2x2 (100%) rename {libdmet => src/libdmet}/utils/test/CuO2_PM (100%) rename {libdmet => src/libdmet}/utils/test/GRho_3band (100%) rename {libdmet => src/libdmet}/utils/test/HBCO.pos (100%) rename {libdmet => src/libdmet}/utils/test/clean.sh (100%) rename {libdmet => src/libdmet}/utils/test/rho_3band (100%) rename {libdmet => src/libdmet}/utils/test/test_cholesky.py (100%) rename {libdmet => src/libdmet}/utils/test/test_dca.py (100%) rename {libdmet => src/libdmet}/utils/test/test_get_order_param.py (100%) rename {libdmet => src/libdmet}/utils/test/test_iotools.py (100%) rename {libdmet => src/libdmet}/utils/test/test_lattice_plot.py (100%) rename {libdmet => src/libdmet}/utils/test/test_logger.py (100%) rename {libdmet => src/libdmet}/utils/test/test_misc.py (100%) rename {libdmet => src/libdmet}/utils/test/test_plot.py (100%) rename {libdmet_solid => src/libdmet_solid}/__init__.py (100%) diff --git a/libdmet/__init__.py b/src/libdmet/__init__.py similarity index 100% rename from libdmet/__init__.py rename to src/libdmet/__init__.py diff --git a/libdmet/basis_transform/__init__.py b/src/libdmet/basis_transform/__init__.py similarity index 100% rename from libdmet/basis_transform/__init__.py rename to src/libdmet/basis_transform/__init__.py diff --git a/libdmet/basis_transform/eri_transform.py b/src/libdmet/basis_transform/eri_transform.py similarity index 100% rename from libdmet/basis_transform/eri_transform.py rename to src/libdmet/basis_transform/eri_transform.py diff --git a/libdmet/basis_transform/eri_transform_mpi.py b/src/libdmet/basis_transform/eri_transform_mpi.py similarity index 100% rename from libdmet/basis_transform/eri_transform_mpi.py rename to src/libdmet/basis_transform/eri_transform_mpi.py diff --git a/libdmet/basis_transform/make_basis.py b/src/libdmet/basis_transform/make_basis.py similarity index 100% rename from libdmet/basis_transform/make_basis.py rename to src/libdmet/basis_transform/make_basis.py diff --git a/libdmet/basis_transform/test/clean.sh b/src/libdmet/basis_transform/test/clean.sh similarity index 100% rename from libdmet/basis_transform/test/clean.sh rename to src/libdmet/basis_transform/test/clean.sh diff --git a/libdmet/basis_transform/test/t_eri_transform_gdf_mpi.py b/src/libdmet/basis_transform/test/t_eri_transform_gdf_mpi.py similarity index 100% rename from libdmet/basis_transform/test/t_eri_transform_gdf_mpi.py rename to src/libdmet/basis_transform/test/t_eri_transform_gdf_mpi.py diff --git a/libdmet/basis_transform/test/t_eri_transform_gso_mpi.py b/src/libdmet/basis_transform/test/t_eri_transform_gso_mpi.py similarity index 100% rename from libdmet/basis_transform/test/t_eri_transform_gso_mpi.py rename to src/libdmet/basis_transform/test/t_eri_transform_gso_mpi.py diff --git a/libdmet/basis_transform/test/test_convert_eri_to_gdf.py b/src/libdmet/basis_transform/test/test_convert_eri_to_gdf.py similarity index 100% rename from libdmet/basis_transform/test/test_convert_eri_to_gdf.py rename to src/libdmet/basis_transform/test/test_convert_eri_to_gdf.py diff --git a/libdmet/basis_transform/test/test_eri_transform_aft.py b/src/libdmet/basis_transform/test/test_eri_transform_aft.py similarity index 100% rename from libdmet/basis_transform/test/test_eri_transform_aft.py rename to src/libdmet/basis_transform/test/test_eri_transform_aft.py diff --git a/libdmet/basis_transform/test/test_eri_transform_fft.py b/src/libdmet/basis_transform/test/test_eri_transform_fft.py similarity index 100% rename from libdmet/basis_transform/test/test_eri_transform_fft.py rename to src/libdmet/basis_transform/test/test_eri_transform_fft.py diff --git a/libdmet/basis_transform/test/test_eri_transform_gdf.py b/src/libdmet/basis_transform/test/test_eri_transform_gdf.py similarity index 100% rename from libdmet/basis_transform/test/test_eri_transform_gdf.py rename to src/libdmet/basis_transform/test/test_eri_transform_gdf.py diff --git a/libdmet/basis_transform/test/test_eri_transform_gso.py b/src/libdmet/basis_transform/test/test_eri_transform_gso.py similarity index 100% rename from libdmet/basis_transform/test/test_eri_transform_gso.py rename to src/libdmet/basis_transform/test/test_eri_transform_gso.py diff --git a/libdmet/basis_transform/test/test_eri_transform_mdf.py b/src/libdmet/basis_transform/test/test_eri_transform_mdf.py similarity index 100% rename from libdmet/basis_transform/test/test_eri_transform_mdf.py rename to src/libdmet/basis_transform/test/test_eri_transform_mdf.py diff --git a/libdmet/basis_transform/test/test_eri_transform_uhf.py b/src/libdmet/basis_transform/test/test_eri_transform_uhf.py similarity index 100% rename from libdmet/basis_transform/test/test_eri_transform_uhf.py rename to src/libdmet/basis_transform/test/test_eri_transform_uhf.py diff --git a/libdmet/basis_transform/test/test_make_basis.py b/src/libdmet/basis_transform/test/test_make_basis.py similarity index 100% rename from libdmet/basis_transform/test/test_make_basis.py rename to src/libdmet/basis_transform/test/test_make_basis.py diff --git a/libdmet/basis_transform/test/test_martin_basis.py b/src/libdmet/basis_transform/test/test_martin_basis.py similarity index 100% rename from libdmet/basis_transform/test/test_martin_basis.py rename to src/libdmet/basis_transform/test/test_martin_basis.py diff --git a/libdmet/basis_transform/test/test_transform_gdf.py b/src/libdmet/basis_transform/test/test_transform_gdf.py similarity index 100% rename from libdmet/basis_transform/test/test_transform_gdf.py rename to src/libdmet/basis_transform/test/test_transform_gdf.py diff --git a/libdmet/dmet/HubPhSymm.py b/src/libdmet/dmet/HubPhSymm.py similarity index 100% rename from libdmet/dmet/HubPhSymm.py rename to src/libdmet/dmet/HubPhSymm.py diff --git a/libdmet/dmet/Hubbard.py b/src/libdmet/dmet/Hubbard.py similarity index 100% rename from libdmet/dmet/Hubbard.py rename to src/libdmet/dmet/Hubbard.py diff --git a/libdmet/dmet/HubbardBCS.py b/src/libdmet/dmet/HubbardBCS.py similarity index 100% rename from libdmet/dmet/HubbardBCS.py rename to src/libdmet/dmet/HubbardBCS.py diff --git a/libdmet/dmet/HubbardGSO.py b/src/libdmet/dmet/HubbardGSO.py similarity index 100% rename from libdmet/dmet/HubbardGSO.py rename to src/libdmet/dmet/HubbardGSO.py diff --git a/libdmet/dmet/__init__.py b/src/libdmet/dmet/__init__.py similarity index 100% rename from libdmet/dmet/__init__.py rename to src/libdmet/dmet/__init__.py diff --git a/libdmet/dmet/abinitio.py b/src/libdmet/dmet/abinitio.py similarity index 100% rename from libdmet/dmet/abinitio.py rename to src/libdmet/dmet/abinitio.py diff --git a/libdmet/dmet/abinitioBCS.py b/src/libdmet/dmet/abinitioBCS.py similarity index 100% rename from libdmet/dmet/abinitioBCS.py rename to src/libdmet/dmet/abinitioBCS.py diff --git a/libdmet/dmet/quad_fit.py b/src/libdmet/dmet/quad_fit.py similarity index 100% rename from libdmet/dmet/quad_fit.py rename to src/libdmet/dmet/quad_fit.py diff --git a/libdmet/dmet/test/clean.sh b/src/libdmet/dmet/test/clean.sh similarity index 100% rename from libdmet/dmet/test/clean.sh rename to src/libdmet/dmet/test/clean.sh diff --git a/libdmet/dmet/test/test_quad_fit.py b/src/libdmet/dmet/test/test_quad_fit.py similarity index 100% rename from libdmet/dmet/test/test_quad_fit.py rename to src/libdmet/dmet/test/test_quad_fit.py diff --git a/libdmet/integral/__init__.py b/src/libdmet/integral/__init__.py similarity index 100% rename from libdmet/integral/__init__.py rename to src/libdmet/integral/__init__.py diff --git a/libdmet/integral/full_integral_emb_casci.py b/src/libdmet/integral/full_integral_emb_casci.py similarity index 100% rename from libdmet/integral/full_integral_emb_casci.py rename to src/libdmet/integral/full_integral_emb_casci.py diff --git a/libdmet/integral/gen_full_integral_emb_casci.py b/src/libdmet/integral/gen_full_integral_emb_casci.py similarity index 100% rename from libdmet/integral/gen_full_integral_emb_casci.py rename to src/libdmet/integral/gen_full_integral_emb_casci.py diff --git a/libdmet/integral/gen_integral_emb_casci.py b/src/libdmet/integral/gen_integral_emb_casci.py similarity index 100% rename from libdmet/integral/gen_integral_emb_casci.py rename to src/libdmet/integral/gen_integral_emb_casci.py diff --git a/libdmet/integral/gen_integral_emb_casci_save_mem.py b/src/libdmet/integral/gen_integral_emb_casci_save_mem.py similarity index 100% rename from libdmet/integral/gen_integral_emb_casci_save_mem.py rename to src/libdmet/integral/gen_integral_emb_casci_save_mem.py diff --git a/libdmet/integral/gen_integral_localize.py b/src/libdmet/integral/gen_integral_localize.py similarity index 100% rename from libdmet/integral/gen_integral_localize.py rename to src/libdmet/integral/gen_integral_localize.py diff --git a/libdmet/integral/gen_integral_localize_qp.py b/src/libdmet/integral/gen_integral_localize_qp.py similarity index 100% rename from libdmet/integral/gen_integral_localize_qp.py rename to src/libdmet/integral/gen_integral_localize_qp.py diff --git a/libdmet/integral/gen_integral_nonlocal_emb.py b/src/libdmet/integral/gen_integral_nonlocal_emb.py similarity index 100% rename from libdmet/integral/gen_integral_nonlocal_emb.py rename to src/libdmet/integral/gen_integral_nonlocal_emb.py diff --git a/libdmet/integral/integral_emb_casci.py b/src/libdmet/integral/integral_emb_casci.py similarity index 100% rename from libdmet/integral/integral_emb_casci.py rename to src/libdmet/integral/integral_emb_casci.py diff --git a/libdmet/integral/integral_emb_casci_save_mem.py b/src/libdmet/integral/integral_emb_casci_save_mem.py similarity index 100% rename from libdmet/integral/integral_emb_casci_save_mem.py rename to src/libdmet/integral/integral_emb_casci_save_mem.py diff --git a/libdmet/integral/integral_localize.py b/src/libdmet/integral/integral_localize.py similarity index 100% rename from libdmet/integral/integral_localize.py rename to src/libdmet/integral/integral_localize.py diff --git a/libdmet/integral/integral_localize_qp.py b/src/libdmet/integral/integral_localize_qp.py similarity index 100% rename from libdmet/integral/integral_localize_qp.py rename to src/libdmet/integral/integral_localize_qp.py diff --git a/libdmet/integral/integral_nonlocal_emb.py b/src/libdmet/integral/integral_nonlocal_emb.py similarity index 100% rename from libdmet/integral/integral_nonlocal_emb.py rename to src/libdmet/integral/integral_nonlocal_emb.py diff --git a/libdmet/lo/__init__.py b/src/libdmet/lo/__init__.py similarity index 100% rename from libdmet/lo/__init__.py rename to src/libdmet/lo/__init__.py diff --git a/libdmet/lo/clean.sh b/src/libdmet/lo/clean.sh similarity index 100% rename from libdmet/lo/clean.sh rename to src/libdmet/lo/clean.sh diff --git a/libdmet/lo/edmiston.py b/src/libdmet/lo/edmiston.py similarity index 100% rename from libdmet/lo/edmiston.py rename to src/libdmet/lo/edmiston.py diff --git a/libdmet/lo/iao.py b/src/libdmet/lo/iao.py similarity index 100% rename from libdmet/lo/iao.py rename to src/libdmet/lo/iao.py diff --git a/libdmet/lo/ibo.py b/src/libdmet/lo/ibo.py similarity index 100% rename from libdmet/lo/ibo.py rename to src/libdmet/lo/ibo.py diff --git a/libdmet/lo/lowdin.py b/src/libdmet/lo/lowdin.py similarity index 100% rename from libdmet/lo/lowdin.py rename to src/libdmet/lo/lowdin.py diff --git a/libdmet/lo/proj_wannier.py b/src/libdmet/lo/proj_wannier.py similarity index 100% rename from libdmet/lo/proj_wannier.py rename to src/libdmet/lo/proj_wannier.py diff --git a/libdmet/lo/pywannier90.py b/src/libdmet/lo/pywannier90.py similarity index 100% rename from libdmet/lo/pywannier90.py rename to src/libdmet/lo/pywannier90.py diff --git a/libdmet/lo/scdm.py b/src/libdmet/lo/scdm.py similarity index 100% rename from libdmet/lo/scdm.py rename to src/libdmet/lo/scdm.py diff --git a/libdmet/lo/test/HBCO.pos b/src/libdmet/lo/test/HBCO.pos similarity index 100% rename from libdmet/lo/test/HBCO.pos rename to src/libdmet/lo/test/HBCO.pos diff --git a/libdmet/lo/test/cc-pvdz b/src/libdmet/lo/test/cc-pvdz similarity index 100% rename from libdmet/lo/test/cc-pvdz rename to src/libdmet/lo/test/cc-pvdz diff --git a/libdmet/lo/test/ccpvdz-atom-iao b/src/libdmet/lo/test/ccpvdz-atom-iao similarity index 100% rename from libdmet/lo/test/ccpvdz-atom-iao rename to src/libdmet/lo/test/ccpvdz-atom-iao diff --git a/libdmet/lo/test/ccpvdz-atom-iao-core b/src/libdmet/lo/test/ccpvdz-atom-iao-core similarity index 100% rename from libdmet/lo/test/ccpvdz-atom-iao-core rename to src/libdmet/lo/test/ccpvdz-atom-iao-core diff --git a/libdmet/lo/test/ccpvdz-atom-iao-val b/src/libdmet/lo/test/ccpvdz-atom-iao-val similarity index 100% rename from libdmet/lo/test/ccpvdz-atom-iao-val rename to src/libdmet/lo/test/ccpvdz-atom-iao-val diff --git a/libdmet/lo/test/clean.sh b/src/libdmet/lo/test/clean.sh similarity index 100% rename from libdmet/lo/test/clean.sh rename to src/libdmet/lo/test/clean.sh diff --git a/libdmet/lo/test/t_proj_wannier.py b/src/libdmet/lo/test/t_proj_wannier.py similarity index 100% rename from libdmet/lo/test/t_proj_wannier.py rename to src/libdmet/lo/test/t_proj_wannier.py diff --git a/libdmet/lo/test/t_wannier.py b/src/libdmet/lo/test/t_wannier.py similarity index 100% rename from libdmet/lo/test/t_wannier.py rename to src/libdmet/lo/test/t_wannier.py diff --git a/libdmet/lo/test/test_dft_lo_mol.py b/src/libdmet/lo/test/test_dft_lo_mol.py similarity index 100% rename from libdmet/lo/test/test_dft_lo_mol.py rename to src/libdmet/lo/test/test_dft_lo_mol.py diff --git a/libdmet/lo/test/test_edmiston.py b/src/libdmet/lo/test/test_edmiston.py similarity index 100% rename from libdmet/lo/test/test_edmiston.py rename to src/libdmet/lo/test/test_edmiston.py diff --git a/libdmet/lo/test/test_iao.py b/src/libdmet/lo/test/test_iao.py similarity index 100% rename from libdmet/lo/test/test_iao.py rename to src/libdmet/lo/test/test_iao.py diff --git a/libdmet/lo/test/test_lowdin.py b/src/libdmet/lo/test/test_lowdin.py similarity index 100% rename from libdmet/lo/test/test_lowdin.py rename to src/libdmet/lo/test/test_lowdin.py diff --git a/libdmet/lo/test/test_scdm.py b/src/libdmet/lo/test/test_scdm.py similarity index 100% rename from libdmet/lo/test/test_scdm.py rename to src/libdmet/lo/test/test_scdm.py diff --git a/libdmet/routine/__init__.py b/src/libdmet/routine/__init__.py similarity index 100% rename from libdmet/routine/__init__.py rename to src/libdmet/routine/__init__.py diff --git a/libdmet/routine/bcs.py b/src/libdmet/routine/bcs.py similarity index 100% rename from libdmet/routine/bcs.py rename to src/libdmet/routine/bcs.py diff --git a/libdmet/routine/bcs_helper.py b/src/libdmet/routine/bcs_helper.py similarity index 100% rename from libdmet/routine/bcs_helper.py rename to src/libdmet/routine/bcs_helper.py diff --git a/libdmet/routine/diis.py b/src/libdmet/routine/diis.py similarity index 100% rename from libdmet/routine/diis.py rename to src/libdmet/routine/diis.py diff --git a/libdmet/routine/fit.py b/src/libdmet/routine/fit.py similarity index 100% rename from libdmet/routine/fit.py rename to src/libdmet/routine/fit.py diff --git a/libdmet/routine/fit_helper.py b/src/libdmet/routine/fit_helper.py similarity index 100% rename from libdmet/routine/fit_helper.py rename to src/libdmet/routine/fit_helper.py diff --git a/libdmet/routine/ftsystem.py b/src/libdmet/routine/ftsystem.py similarity index 100% rename from libdmet/routine/ftsystem.py rename to src/libdmet/routine/ftsystem.py diff --git a/libdmet/routine/kgks.py b/src/libdmet/routine/kgks.py similarity index 100% rename from libdmet/routine/kgks.py rename to src/libdmet/routine/kgks.py diff --git a/libdmet/routine/krkspu.py b/src/libdmet/routine/krkspu.py similarity index 100% rename from libdmet/routine/krkspu.py rename to src/libdmet/routine/krkspu.py diff --git a/libdmet/routine/krkspu_ksymm.py b/src/libdmet/routine/krkspu_ksymm.py similarity index 100% rename from libdmet/routine/krkspu_ksymm.py rename to src/libdmet/routine/krkspu_ksymm.py diff --git a/libdmet/routine/kukspu.py b/src/libdmet/routine/kukspu.py similarity index 100% rename from libdmet/routine/kukspu.py rename to src/libdmet/routine/kukspu.py diff --git a/libdmet/routine/kukspu_ksymm.py b/src/libdmet/routine/kukspu_ksymm.py similarity index 100% rename from libdmet/routine/kukspu_ksymm.py rename to src/libdmet/routine/kukspu_ksymm.py diff --git a/libdmet/routine/localizer.py b/src/libdmet/routine/localizer.py similarity index 100% rename from libdmet/routine/localizer.py rename to src/libdmet/routine/localizer.py diff --git a/libdmet/routine/mfd.py b/src/libdmet/routine/mfd.py similarity index 100% rename from libdmet/routine/mfd.py rename to src/libdmet/routine/mfd.py diff --git a/libdmet/routine/mfd_mpi.py b/src/libdmet/routine/mfd_mpi.py similarity index 100% rename from libdmet/routine/mfd_mpi.py rename to src/libdmet/routine/mfd_mpi.py diff --git a/libdmet/routine/pbc_helper.py b/src/libdmet/routine/pbc_helper.py similarity index 100% rename from libdmet/routine/pbc_helper.py rename to src/libdmet/routine/pbc_helper.py diff --git a/libdmet/routine/pdft_helper.py b/src/libdmet/routine/pdft_helper.py similarity index 100% rename from libdmet/routine/pdft_helper.py rename to src/libdmet/routine/pdft_helper.py diff --git a/libdmet/routine/qsgw_dc.py b/src/libdmet/routine/qsgw_dc.py similarity index 100% rename from libdmet/routine/qsgw_dc.py rename to src/libdmet/routine/qsgw_dc.py diff --git a/libdmet/routine/slater.py b/src/libdmet/routine/slater.py similarity index 100% rename from libdmet/routine/slater.py rename to src/libdmet/routine/slater.py diff --git a/libdmet/routine/slater_helper.py b/src/libdmet/routine/slater_helper.py similarity index 100% rename from libdmet/routine/slater_helper.py rename to src/libdmet/routine/slater_helper.py diff --git a/libdmet/routine/spinless.py b/src/libdmet/routine/spinless.py similarity index 100% rename from libdmet/routine/spinless.py rename to src/libdmet/routine/spinless.py diff --git a/libdmet/routine/spinless_helper.py b/src/libdmet/routine/spinless_helper.py similarity index 100% rename from libdmet/routine/spinless_helper.py rename to src/libdmet/routine/spinless_helper.py diff --git a/libdmet/routine/test/CCO-ghost.pos b/src/libdmet/routine/test/CCO-ghost.pos similarity index 100% rename from libdmet/routine/test/CCO-ghost.pos rename to src/libdmet/routine/test/CCO-ghost.pos diff --git a/libdmet/routine/test/CCO.pos b/src/libdmet/routine/test/CCO.pos similarity index 100% rename from libdmet/routine/test/CCO.pos rename to src/libdmet/routine/test/CCO.pos diff --git a/libdmet/routine/test/clean.sh b/src/libdmet/routine/test/clean.sh similarity index 100% rename from libdmet/routine/test/clean.sh rename to src/libdmet/routine/test/clean.sh diff --git a/libdmet/routine/test/rdm1_lo b/src/libdmet/routine/test/rdm1_lo similarity index 100% rename from libdmet/routine/test/rdm1_lo rename to src/libdmet/routine/test/rdm1_lo diff --git a/libdmet/routine/test/test_bath_eig.py b/src/libdmet/routine/test/test_bath_eig.py similarity index 100% rename from libdmet/routine/test/test_bath_eig.py rename to src/libdmet/routine/test/test_bath_eig.py diff --git a/libdmet/routine/test/test_fit.py b/src/libdmet/routine/test/test_fit.py similarity index 100% rename from libdmet/routine/test/test_fit.py rename to src/libdmet/routine/test/test_fit.py diff --git a/libdmet/routine/test/test_ft_system.py b/src/libdmet/routine/test/test_ft_system.py similarity index 100% rename from libdmet/routine/test/test_ft_system.py rename to src/libdmet/routine/test/test_ft_system.py diff --git a/libdmet/routine/test/test_localizer.py b/src/libdmet/routine/test/test_localizer.py similarity index 100% rename from libdmet/routine/test/test_localizer.py rename to src/libdmet/routine/test/test_localizer.py diff --git a/libdmet/routine/test/test_mfd_mpi.py b/src/libdmet/routine/test/test_mfd_mpi.py similarity index 100% rename from libdmet/routine/test/test_mfd_mpi.py rename to src/libdmet/routine/test/test_mfd_mpi.py diff --git a/libdmet/routine/test/test_mfd_scf.py b/src/libdmet/routine/test/test_mfd_scf.py similarity index 100% rename from libdmet/routine/test/test_mfd_scf.py rename to src/libdmet/routine/test/test_mfd_scf.py diff --git a/libdmet/routine/test/test_pbc_helper.py b/src/libdmet/routine/test/test_pbc_helper.py similarity index 100% rename from libdmet/routine/test/test_pbc_helper.py rename to src/libdmet/routine/test/test_pbc_helper.py diff --git a/libdmet/routine/test/test_scaled_hf.py b/src/libdmet/routine/test/test_scaled_hf.py similarity index 100% rename from libdmet/routine/test/test_scaled_hf.py rename to src/libdmet/routine/test/test_scaled_hf.py diff --git a/libdmet/routine/test/test_slater.py b/src/libdmet/routine/test/test_slater.py similarity index 100% rename from libdmet/routine/test/test_slater.py rename to src/libdmet/routine/test/test_slater.py diff --git a/libdmet/routine/test/test_spinless.py b/src/libdmet/routine/test/test_spinless.py similarity index 100% rename from libdmet/routine/test/test_spinless.py rename to src/libdmet/routine/test/test_spinless.py diff --git a/libdmet/routine/test/test_vca.py b/src/libdmet/routine/test/test_vca.py similarity index 100% rename from libdmet/routine/test/test_vca.py rename to src/libdmet/routine/test/test_vca.py diff --git a/libdmet/routine/test/test_vcor.py b/src/libdmet/routine/test/test_vcor.py similarity index 100% rename from libdmet/routine/test/test_vcor.py rename to src/libdmet/routine/test/test_vcor.py diff --git a/libdmet/routine/vcor.py b/src/libdmet/routine/vcor.py similarity index 100% rename from libdmet/routine/vcor.py rename to src/libdmet/routine/vcor.py diff --git a/libdmet/settings.py b/src/libdmet/settings.py similarity index 100% rename from libdmet/settings.py rename to src/libdmet/settings.py diff --git a/libdmet/solver/__init__.py b/src/libdmet/solver/__init__.py similarity index 100% rename from libdmet/solver/__init__.py rename to src/libdmet/solver/__init__.py diff --git a/libdmet/solver/afqmc.py b/src/libdmet/solver/afqmc.py similarity index 100% rename from libdmet/solver/afqmc.py rename to src/libdmet/solver/afqmc.py diff --git a/libdmet/solver/bcs_dmrgci.py b/src/libdmet/solver/bcs_dmrgci.py similarity index 100% rename from libdmet/solver/bcs_dmrgci.py rename to src/libdmet/solver/bcs_dmrgci.py diff --git a/libdmet/solver/bcs_dmrgscf.py b/src/libdmet/solver/bcs_dmrgscf.py similarity index 100% rename from libdmet/solver/bcs_dmrgscf.py rename to src/libdmet/solver/bcs_dmrgscf.py diff --git a/libdmet/solver/block.py b/src/libdmet/solver/block.py similarity index 100% rename from libdmet/solver/block.py rename to src/libdmet/solver/block.py diff --git a/libdmet/solver/casscf.py b/src/libdmet/solver/casscf.py similarity index 100% rename from libdmet/solver/casscf.py rename to src/libdmet/solver/casscf.py diff --git a/libdmet/solver/cc.py b/src/libdmet/solver/cc.py similarity index 100% rename from libdmet/solver/cc.py rename to src/libdmet/solver/cc.py diff --git a/libdmet/solver/ccd.py b/src/libdmet/solver/ccd.py similarity index 100% rename from libdmet/solver/ccd.py rename to src/libdmet/solver/ccd.py diff --git a/libdmet/solver/dmrgci.py b/src/libdmet/solver/dmrgci.py similarity index 100% rename from libdmet/solver/dmrgci.py rename to src/libdmet/solver/dmrgci.py diff --git a/libdmet/solver/dqmc.py b/src/libdmet/solver/dqmc.py similarity index 100% rename from libdmet/solver/dqmc.py rename to src/libdmet/solver/dqmc.py diff --git a/libdmet/solver/fci.py b/src/libdmet/solver/fci.py similarity index 100% rename from libdmet/solver/fci.py rename to src/libdmet/solver/fci.py diff --git a/libdmet/solver/gcasci.py b/src/libdmet/solver/gcasci.py similarity index 100% rename from libdmet/solver/gcasci.py rename to src/libdmet/solver/gcasci.py diff --git a/libdmet/solver/gccd.py b/src/libdmet/solver/gccd.py similarity index 100% rename from libdmet/solver/gccd.py rename to src/libdmet/solver/gccd.py diff --git a/libdmet/solver/gccd_intermediates.py b/src/libdmet/solver/gccd_intermediates.py similarity index 100% rename from libdmet/solver/gccd_intermediates.py rename to src/libdmet/solver/gccd_intermediates.py diff --git a/libdmet/solver/gccd_lambda.py b/src/libdmet/solver/gccd_lambda.py similarity index 100% rename from libdmet/solver/gccd_lambda.py rename to src/libdmet/solver/gccd_lambda.py diff --git a/libdmet/solver/gccd_rdm.py b/src/libdmet/solver/gccd_rdm.py similarity index 100% rename from libdmet/solver/gccd_rdm.py rename to src/libdmet/solver/gccd_rdm.py diff --git a/libdmet/solver/gccsd_ite.py b/src/libdmet/solver/gccsd_ite.py similarity index 100% rename from libdmet/solver/gccsd_ite.py rename to src/libdmet/solver/gccsd_ite.py diff --git a/libdmet/solver/gmc1step.py b/src/libdmet/solver/gmc1step.py similarity index 100% rename from libdmet/solver/gmc1step.py rename to src/libdmet/solver/gmc1step.py diff --git a/libdmet/solver/gmc2step.py b/src/libdmet/solver/gmc2step.py similarity index 100% rename from libdmet/solver/gmc2step.py rename to src/libdmet/solver/gmc2step.py diff --git a/libdmet/solver/gmc_ao2mo.py b/src/libdmet/solver/gmc_ao2mo.py similarity index 100% rename from libdmet/solver/gmc_ao2mo.py rename to src/libdmet/solver/gmc_ao2mo.py diff --git a/libdmet/solver/gmp2.py b/src/libdmet/solver/gmp2.py similarity index 100% rename from libdmet/solver/gmp2.py rename to src/libdmet/solver/gmp2.py diff --git a/libdmet/solver/gso_dmrgci.py b/src/libdmet/solver/gso_dmrgci.py similarity index 100% rename from libdmet/solver/gso_dmrgci.py rename to src/libdmet/solver/gso_dmrgci.py diff --git a/libdmet/solver/gtccsd.py b/src/libdmet/solver/gtccsd.py similarity index 100% rename from libdmet/solver/gtccsd.py rename to src/libdmet/solver/gtccsd.py diff --git a/libdmet/solver/impurity_solver.py b/src/libdmet/solver/impurity_solver.py similarity index 100% rename from libdmet/solver/impurity_solver.py rename to src/libdmet/solver/impurity_solver.py diff --git a/libdmet/solver/lgccd.py b/src/libdmet/solver/lgccd.py similarity index 100% rename from libdmet/solver/lgccd.py rename to src/libdmet/solver/lgccd.py diff --git a/libdmet/solver/lgccsd.py b/src/libdmet/solver/lgccsd.py similarity index 100% rename from libdmet/solver/lgccsd.py rename to src/libdmet/solver/lgccsd.py diff --git a/libdmet/solver/mp.py b/src/libdmet/solver/mp.py similarity index 100% rename from libdmet/solver/mp.py rename to src/libdmet/solver/mp.py diff --git a/libdmet/solver/mpicc.py b/src/libdmet/solver/mpicc.py similarity index 100% rename from libdmet/solver/mpicc.py rename to src/libdmet/solver/mpicc.py diff --git a/libdmet/solver/mpicc_main.py b/src/libdmet/solver/mpicc_main.py similarity index 100% rename from libdmet/solver/mpicc_main.py rename to src/libdmet/solver/mpicc_main.py diff --git a/libdmet/solver/scf.py b/src/libdmet/solver/scf.py similarity index 100% rename from libdmet/solver/scf.py rename to src/libdmet/solver/scf.py diff --git a/libdmet/solver/scf_mu.py b/src/libdmet/solver/scf_mu.py similarity index 100% rename from libdmet/solver/scf_mu.py rename to src/libdmet/solver/scf_mu.py diff --git a/libdmet/solver/scf_solver.py b/src/libdmet/solver/scf_solver.py similarity index 100% rename from libdmet/solver/scf_solver.py rename to src/libdmet/solver/scf_solver.py diff --git a/libdmet/solver/settings.py b/src/libdmet/solver/settings.py similarity index 100% rename from libdmet/solver/settings.py rename to src/libdmet/solver/settings.py diff --git a/libdmet/solver/settings.py.example b/src/libdmet/solver/settings.py.example similarity index 100% rename from libdmet/solver/settings.py.example rename to src/libdmet/solver/settings.py.example diff --git a/libdmet/solver/shci.py b/src/libdmet/solver/shci.py similarity index 100% rename from libdmet/solver/shci.py rename to src/libdmet/solver/shci.py diff --git a/libdmet/solver/test/clean.sh b/src/libdmet/solver/test/clean.sh similarity index 100% rename from libdmet/solver/test/clean.sh rename to src/libdmet/solver/test/clean.sh diff --git a/libdmet/solver/test/onepdm.0.0 b/src/libdmet/solver/test/onepdm.0.0 similarity index 100% rename from libdmet/solver/test/onepdm.0.0 rename to src/libdmet/solver/test/onepdm.0.0 diff --git a/libdmet/solver/test/onepdm.0.0.bin b/src/libdmet/solver/test/onepdm.0.0.bin similarity index 100% rename from libdmet/solver/test/onepdm.0.0.bin rename to src/libdmet/solver/test/onepdm.0.0.bin diff --git a/libdmet/solver/test/test_block.py b/src/libdmet/solver/test/test_block.py similarity index 100% rename from libdmet/solver/test/test_block.py rename to src/libdmet/solver/test/test_block.py diff --git a/libdmet/solver/test/test_cc.py b/src/libdmet/solver/test/test_cc.py similarity index 100% rename from libdmet/solver/test/test_cc.py rename to src/libdmet/solver/test/test_cc.py diff --git a/libdmet/solver/test/test_dmrgci.py b/src/libdmet/solver/test/test_dmrgci.py similarity index 100% rename from libdmet/solver/test/test_dmrgci.py rename to src/libdmet/solver/test/test_dmrgci.py diff --git a/libdmet/solver/test/test_gmp2.py b/src/libdmet/solver/test/test_gmp2.py similarity index 100% rename from libdmet/solver/test/test_gmp2.py rename to src/libdmet/solver/test/test_gmp2.py diff --git a/libdmet/solver/test/test_gsodmrgci.py b/src/libdmet/solver/test/test_gsodmrgci.py similarity index 100% rename from libdmet/solver/test/test_gsodmrgci.py rename to src/libdmet/solver/test/test_gsodmrgci.py diff --git a/libdmet/solver/test/test_gtccsd.py b/src/libdmet/solver/test/test_gtccsd.py similarity index 100% rename from libdmet/solver/test/test_gtccsd.py rename to src/libdmet/solver/test/test_gtccsd.py diff --git a/libdmet/solver/test/test_mp.py b/src/libdmet/solver/test/test_mp.py similarity index 100% rename from libdmet/solver/test/test_mp.py rename to src/libdmet/solver/test/test_mp.py diff --git a/libdmet/solver/test/test_mpicc.py b/src/libdmet/solver/test/test_mpicc.py similarity index 100% rename from libdmet/solver/test/test_mpicc.py rename to src/libdmet/solver/test/test_mpicc.py diff --git a/libdmet/solver/test/test_scf.py b/src/libdmet/solver/test/test_scf.py similarity index 100% rename from libdmet/solver/test/test_scf.py rename to src/libdmet/solver/test/test_scf.py diff --git a/libdmet/solver/test/test_scf_solver.py b/src/libdmet/solver/test/test_scf_solver.py similarity index 100% rename from libdmet/solver/test/test_scf_solver.py rename to src/libdmet/solver/test/test_scf_solver.py diff --git a/libdmet/solver/test/test_ucasscf.py b/src/libdmet/solver/test/test_ucasscf.py similarity index 100% rename from libdmet/solver/test/test_ucasscf.py rename to src/libdmet/solver/test/test_ucasscf.py diff --git a/libdmet/solver/test/twopdm.0.0 b/src/libdmet/solver/test/twopdm.0.0 similarity index 100% rename from libdmet/solver/test/twopdm.0.0 rename to src/libdmet/solver/test/twopdm.0.0 diff --git a/libdmet/solver/test/twopdm.0.0.bin b/src/libdmet/solver/test/twopdm.0.0.bin similarity index 100% rename from libdmet/solver/test/twopdm.0.0.bin rename to src/libdmet/solver/test/twopdm.0.0.bin diff --git a/libdmet/solver/uccd.py b/src/libdmet/solver/uccd.py similarity index 100% rename from libdmet/solver/uccd.py rename to src/libdmet/solver/uccd.py diff --git a/libdmet/solver/uccsd_ite.py b/src/libdmet/solver/uccsd_ite.py similarity index 100% rename from libdmet/solver/uccsd_ite.py rename to src/libdmet/solver/uccsd_ite.py diff --git a/libdmet/solver/uccsd_rdm.py b/src/libdmet/solver/uccsd_rdm.py similarity index 100% rename from libdmet/solver/uccsd_rdm.py rename to src/libdmet/solver/uccsd_rdm.py diff --git a/libdmet/solver/umc1step.py b/src/libdmet/solver/umc1step.py similarity index 100% rename from libdmet/solver/umc1step.py rename to src/libdmet/solver/umc1step.py diff --git a/libdmet/solver/umc2step.py b/src/libdmet/solver/umc2step.py similarity index 100% rename from libdmet/solver/umc2step.py rename to src/libdmet/solver/umc2step.py diff --git a/libdmet/solver/umc_ao2mo.py b/src/libdmet/solver/umc_ao2mo.py similarity index 100% rename from libdmet/solver/umc_ao2mo.py rename to src/libdmet/solver/umc_ao2mo.py diff --git a/libdmet/solver/utccsd.py b/src/libdmet/solver/utccsd.py similarity index 100% rename from libdmet/solver/utccsd.py rename to src/libdmet/solver/utccsd.py diff --git a/libdmet/system/__init__.py b/src/libdmet/system/__init__.py similarity index 100% rename from libdmet/system/__init__.py rename to src/libdmet/system/__init__.py diff --git a/libdmet/system/analyze.py b/src/libdmet/system/analyze.py similarity index 100% rename from libdmet/system/analyze.py rename to src/libdmet/system/analyze.py diff --git a/libdmet/system/fourier.py b/src/libdmet/system/fourier.py similarity index 100% rename from libdmet/system/fourier.py rename to src/libdmet/system/fourier.py diff --git a/libdmet/system/hamiltonian.py b/src/libdmet/system/hamiltonian.py similarity index 100% rename from libdmet/system/hamiltonian.py rename to src/libdmet/system/hamiltonian.py diff --git a/libdmet/system/integral.py b/src/libdmet/system/integral.py similarity index 100% rename from libdmet/system/integral.py rename to src/libdmet/system/integral.py diff --git a/libdmet/system/lattice.py b/src/libdmet/system/lattice.py similarity index 100% rename from libdmet/system/lattice.py rename to src/libdmet/system/lattice.py diff --git a/libdmet/system/molecule.py b/src/libdmet/system/molecule.py similarity index 100% rename from libdmet/system/molecule.py rename to src/libdmet/system/molecule.py diff --git a/libdmet/system/test/.test_hamiltonian.py.swp b/src/libdmet/system/test/.test_hamiltonian.py.swp similarity index 100% rename from libdmet/system/test/.test_hamiltonian.py.swp rename to src/libdmet/system/test/.test_hamiltonian.py.swp diff --git a/libdmet/system/test/DMETDUMP b/src/libdmet/system/test/DMETDUMP similarity index 100% rename from libdmet/system/test/DMETDUMP rename to src/libdmet/system/test/DMETDUMP diff --git a/libdmet/system/test/HUBDUMP b/src/libdmet/system/test/HUBDUMP similarity index 100% rename from libdmet/system/test/HUBDUMP rename to src/libdmet/system/test/HUBDUMP diff --git a/libdmet/system/test/clean.sh b/src/libdmet/system/test/clean.sh similarity index 100% rename from libdmet/system/test/clean.sh rename to src/libdmet/system/test/clean.sh diff --git a/libdmet/system/test/test_fourier.py b/src/libdmet/system/test/test_fourier.py similarity index 100% rename from libdmet/system/test/test_fourier.py rename to src/libdmet/system/test/test_fourier.py diff --git a/libdmet/system/test/test_hamiltonian.py b/src/libdmet/system/test/test_hamiltonian.py similarity index 100% rename from libdmet/system/test/test_hamiltonian.py rename to src/libdmet/system/test/test_hamiltonian.py diff --git a/libdmet/system/test/test_integral.py b/src/libdmet/system/test/test_integral.py similarity index 100% rename from libdmet/system/test/test_integral.py rename to src/libdmet/system/test/test_integral.py diff --git a/libdmet/system/test/test_lattice.py b/src/libdmet/system/test/test_lattice.py similarity index 100% rename from libdmet/system/test/test_lattice.py rename to src/libdmet/system/test/test_lattice.py diff --git a/libdmet/system/test/test_super_exchange.py b/src/libdmet/system/test/test_super_exchange.py similarity index 100% rename from libdmet/system/test/test_super_exchange.py rename to src/libdmet/system/test/test_super_exchange.py diff --git a/libdmet/test/block.cmd b/src/libdmet/test/block.cmd similarity index 100% rename from libdmet/test/block.cmd rename to src/libdmet/test/block.cmd diff --git a/libdmet/test/clean.sh b/src/libdmet/test/clean.sh similarity index 100% rename from libdmet/test/clean.sh rename to src/libdmet/test/clean.sh diff --git a/libdmet/test/rdm1_imp_ref0 b/src/libdmet/test/rdm1_imp_ref0 similarity index 100% rename from libdmet/test/rdm1_imp_ref0 rename to src/libdmet/test/rdm1_imp_ref0 diff --git a/libdmet/test/test_1H_imp.py b/src/libdmet/test/test_1H_imp.py similarity index 100% rename from libdmet/test/test_1H_imp.py rename to src/libdmet/test/test_1H_imp.py diff --git a/libdmet/test/test_E1_from_glob.py b/src/libdmet/test/test_E1_from_glob.py similarity index 100% rename from libdmet/test/test_E1_from_glob.py rename to src/libdmet/test/test_E1_from_glob.py diff --git a/libdmet/test/test_bcc_solver.py b/src/libdmet/test/test_bcc_solver.py similarity index 100% rename from libdmet/test/test_bcc_solver.py rename to src/libdmet/test/test_bcc_solver.py diff --git a/libdmet/test/test_cc_solver.py b/src/libdmet/test/test_cc_solver.py similarity index 100% rename from libdmet/test/test_cc_solver.py rename to src/libdmet/test/test_cc_solver.py diff --git a/libdmet/test/test_csc.py b/src/libdmet/test/test_csc.py similarity index 100% rename from libdmet/test/test_csc.py rename to src/libdmet/test/test_csc.py diff --git a/libdmet/test/test_det.py b/src/libdmet/test/test_det.py similarity index 100% rename from libdmet/test/test_det.py rename to src/libdmet/test/test_det.py diff --git a/libdmet/test/test_dft+dmet.py b/src/libdmet/test/test_dft+dmet.py similarity index 100% rename from libdmet/test/test_dft+dmet.py rename to src/libdmet/test/test_dft+dmet.py diff --git a/libdmet/test/test_fit_active_space.py b/src/libdmet/test/test_fit_active_space.py similarity index 100% rename from libdmet/test/test_fit_active_space.py rename to src/libdmet/test/test_fit_active_space.py diff --git a/libdmet/test/test_gso_hchain_int_bath.py b/src/libdmet/test/test_gso_hchain_int_bath.py similarity index 100% rename from libdmet/test/test_gso_hchain_int_bath.py rename to src/libdmet/test/test_gso_hchain_int_bath.py diff --git a/libdmet/test/test_gso_hchain_int_bath_uhf.py b/src/libdmet/test/test_gso_hchain_int_bath_uhf.py similarity index 100% rename from libdmet/test/test_gso_hchain_int_bath_uhf.py rename to src/libdmet/test/test_gso_hchain_int_bath_uhf.py diff --git a/libdmet/test/test_gso_hchain_int_bath_uks.py b/src/libdmet/test/test_gso_hchain_int_bath_uks.py similarity index 100% rename from libdmet/test/test_gso_hchain_int_bath_uks.py rename to src/libdmet/test/test_gso_hchain_int_bath_uks.py diff --git a/libdmet/test/test_half_imp.py b/src/libdmet/test/test_half_imp.py similarity index 100% rename from libdmet/test/test_half_imp.py rename to src/libdmet/test/test_half_imp.py diff --git a/libdmet/test/test_hub1d_ib.py b/src/libdmet/test/test_hub1d_ib.py similarity index 100% rename from libdmet/test/test_hub1d_ib.py rename to src/libdmet/test/test_hub1d_ib.py diff --git a/libdmet/test/test_hub1d_nib.py b/src/libdmet/test/test_hub1d_nib.py similarity index 100% rename from libdmet/test/test_hub1d_nib.py rename to src/libdmet/test/test_hub1d_nib.py diff --git a/libdmet/test/test_hub2d_ib.py b/src/libdmet/test/test_hub2d_ib.py similarity index 100% rename from libdmet/test/test_hub2d_ib.py rename to src/libdmet/test/test_hub2d_ib.py diff --git a/libdmet/test/test_hub2d_nib.py b/src/libdmet/test/test_hub2d_nib.py similarity index 100% rename from libdmet/test/test_hub2d_nib.py rename to src/libdmet/test/test_hub2d_nib.py diff --git a/libdmet/test/test_hub2dbcs_nib.py b/src/libdmet/test/test_hub2dbcs_nib.py similarity index 100% rename from libdmet/test/test_hub2dbcs_nib.py rename to src/libdmet/test/test_hub2dbcs_nib.py diff --git a/libdmet/test/test_idem_fit.py b/src/libdmet/test/test_idem_fit.py similarity index 100% rename from libdmet/test/test_idem_fit.py rename to src/libdmet/test/test_idem_fit.py diff --git a/libdmet/test/test_imp_idx.py b/src/libdmet/test/test_imp_idx.py similarity index 100% rename from libdmet/test/test_imp_idx.py rename to src/libdmet/test/test_imp_idx.py diff --git a/libdmet/test/test_mfd.py b/src/libdmet/test/test_mfd.py similarity index 100% rename from libdmet/test/test_mfd.py rename to src/libdmet/test/test_mfd.py diff --git a/libdmet/test/test_mfd_fft.py b/src/libdmet/test/test_mfd_fft.py similarity index 100% rename from libdmet/test/test_mfd_fft.py rename to src/libdmet/test/test_mfd_fft.py diff --git a/libdmet/test/test_mfd_uhf.py b/src/libdmet/test/test_mfd_uhf.py similarity index 100% rename from libdmet/test/test_mfd_uhf.py rename to src/libdmet/test/test_mfd_uhf.py diff --git a/libdmet/test/test_non_int_bath.py b/src/libdmet/test/test_non_int_bath.py similarity index 100% rename from libdmet/test/test_non_int_bath.py rename to src/libdmet/test/test_non_int_bath.py diff --git a/libdmet/test/test_non_int_bath_uhf.py b/src/libdmet/test/test_non_int_bath_uhf.py similarity index 100% rename from libdmet/test/test_non_int_bath_uhf.py rename to src/libdmet/test/test_non_int_bath_uhf.py diff --git a/libdmet/test/test_pdmet.py b/src/libdmet/test/test_pdmet.py similarity index 100% rename from libdmet/test/test_pdmet.py rename to src/libdmet/test/test_pdmet.py diff --git a/libdmet/test/test_self_consistency.py b/src/libdmet/test/test_self_consistency.py similarity index 100% rename from libdmet/test/test_self_consistency.py rename to src/libdmet/test/test_self_consistency.py diff --git a/libdmet/test/test_spinless_model.py b/src/libdmet/test/test_spinless_model.py similarity index 100% rename from libdmet/test/test_spinless_model.py rename to src/libdmet/test/test_spinless_model.py diff --git a/libdmet/test/test_spinless_mol.py b/src/libdmet/test/test_spinless_mol.py similarity index 100% rename from libdmet/test/test_spinless_mol.py rename to src/libdmet/test/test_spinless_mol.py diff --git a/libdmet/test/test_spinless_nib.py b/src/libdmet/test/test_spinless_nib.py similarity index 100% rename from libdmet/test/test_spinless_nib.py rename to src/libdmet/test/test_spinless_nib.py diff --git a/libdmet/test/test_ucc_solver.py b/src/libdmet/test/test_ucc_solver.py similarity index 100% rename from libdmet/test/test_ucc_solver.py rename to src/libdmet/test/test_ucc_solver.py diff --git a/libdmet/test/test_vcor_nonlocal.py b/src/libdmet/test/test_vcor_nonlocal.py similarity index 100% rename from libdmet/test/test_vcor_nonlocal.py rename to src/libdmet/test/test_vcor_nonlocal.py diff --git a/libdmet/utils/__init__.py b/src/libdmet/utils/__init__.py similarity index 100% rename from libdmet/utils/__init__.py rename to src/libdmet/utils/__init__.py diff --git a/libdmet/utils/cholesky.py b/src/libdmet/utils/cholesky.py similarity index 100% rename from libdmet/utils/cholesky.py rename to src/libdmet/utils/cholesky.py diff --git a/libdmet/utils/cubegen.py b/src/libdmet/utils/cubegen.py similarity index 100% rename from libdmet/utils/cubegen.py rename to src/libdmet/utils/cubegen.py diff --git a/libdmet/utils/dca_transform.py b/src/libdmet/utils/dca_transform.py similarity index 100% rename from libdmet/utils/dca_transform.py rename to src/libdmet/utils/dca_transform.py diff --git a/libdmet/utils/extrapolate_M.py b/src/libdmet/utils/extrapolate_M.py similarity index 100% rename from libdmet/utils/extrapolate_M.py rename to src/libdmet/utils/extrapolate_M.py diff --git a/libdmet/utils/get_order_param.py b/src/libdmet/utils/get_order_param.py similarity index 100% rename from libdmet/utils/get_order_param.py rename to src/libdmet/utils/get_order_param.py diff --git a/libdmet/utils/iotools.py b/src/libdmet/utils/iotools.py similarity index 100% rename from libdmet/utils/iotools.py rename to src/libdmet/utils/iotools.py diff --git a/libdmet/utils/lattice_plot.py b/src/libdmet/utils/lattice_plot.py similarity index 100% rename from libdmet/utils/lattice_plot.py rename to src/libdmet/utils/lattice_plot.py diff --git a/libdmet/utils/logger.py b/src/libdmet/utils/logger.py similarity index 100% rename from libdmet/utils/logger.py rename to src/libdmet/utils/logger.py diff --git a/libdmet/utils/misc.py b/src/libdmet/utils/misc.py similarity index 100% rename from libdmet/utils/misc.py rename to src/libdmet/utils/misc.py diff --git a/libdmet/utils/plot.py b/src/libdmet/utils/plot.py similarity index 100% rename from libdmet/utils/plot.py rename to src/libdmet/utils/plot.py diff --git a/libdmet/utils/test/CuO2_2x2 b/src/libdmet/utils/test/CuO2_2x2 similarity index 100% rename from libdmet/utils/test/CuO2_2x2 rename to src/libdmet/utils/test/CuO2_2x2 diff --git a/libdmet/utils/test/CuO2_PM b/src/libdmet/utils/test/CuO2_PM similarity index 100% rename from libdmet/utils/test/CuO2_PM rename to src/libdmet/utils/test/CuO2_PM diff --git a/libdmet/utils/test/GRho_3band b/src/libdmet/utils/test/GRho_3band similarity index 100% rename from libdmet/utils/test/GRho_3band rename to src/libdmet/utils/test/GRho_3band diff --git a/libdmet/utils/test/HBCO.pos b/src/libdmet/utils/test/HBCO.pos similarity index 100% rename from libdmet/utils/test/HBCO.pos rename to src/libdmet/utils/test/HBCO.pos diff --git a/libdmet/utils/test/clean.sh b/src/libdmet/utils/test/clean.sh similarity index 100% rename from libdmet/utils/test/clean.sh rename to src/libdmet/utils/test/clean.sh diff --git a/libdmet/utils/test/rho_3band b/src/libdmet/utils/test/rho_3band similarity index 100% rename from libdmet/utils/test/rho_3band rename to src/libdmet/utils/test/rho_3band diff --git a/libdmet/utils/test/test_cholesky.py b/src/libdmet/utils/test/test_cholesky.py similarity index 100% rename from libdmet/utils/test/test_cholesky.py rename to src/libdmet/utils/test/test_cholesky.py diff --git a/libdmet/utils/test/test_dca.py b/src/libdmet/utils/test/test_dca.py similarity index 100% rename from libdmet/utils/test/test_dca.py rename to src/libdmet/utils/test/test_dca.py diff --git a/libdmet/utils/test/test_get_order_param.py b/src/libdmet/utils/test/test_get_order_param.py similarity index 100% rename from libdmet/utils/test/test_get_order_param.py rename to src/libdmet/utils/test/test_get_order_param.py diff --git a/libdmet/utils/test/test_iotools.py b/src/libdmet/utils/test/test_iotools.py similarity index 100% rename from libdmet/utils/test/test_iotools.py rename to src/libdmet/utils/test/test_iotools.py diff --git a/libdmet/utils/test/test_lattice_plot.py b/src/libdmet/utils/test/test_lattice_plot.py similarity index 100% rename from libdmet/utils/test/test_lattice_plot.py rename to src/libdmet/utils/test/test_lattice_plot.py diff --git a/libdmet/utils/test/test_logger.py b/src/libdmet/utils/test/test_logger.py similarity index 100% rename from libdmet/utils/test/test_logger.py rename to src/libdmet/utils/test/test_logger.py diff --git a/libdmet/utils/test/test_misc.py b/src/libdmet/utils/test/test_misc.py similarity index 100% rename from libdmet/utils/test/test_misc.py rename to src/libdmet/utils/test/test_misc.py diff --git a/libdmet/utils/test/test_plot.py b/src/libdmet/utils/test/test_plot.py similarity index 100% rename from libdmet/utils/test/test_plot.py rename to src/libdmet/utils/test/test_plot.py diff --git a/libdmet_solid/__init__.py b/src/libdmet_solid/__init__.py similarity index 100% rename from libdmet_solid/__init__.py rename to src/libdmet_solid/__init__.py From 18d127ef2cf39e685f8182b42037fb5b63d90085 Mon Sep 17 00:00:00 2001 From: Oskar Weser Date: Sat, 2 Nov 2024 12:08:59 -0400 Subject: [PATCH 10/13] with the src_layout it is much easier to support two packages https://packaging.python.org/en/latest/discussions/src-layout-vs-flat-layout/ --- pyproject.toml | 12 ------------ 1 file changed, 12 deletions(-) diff --git a/pyproject.toml b/pyproject.toml index 4ba1721..68c64fc 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -3,18 +3,6 @@ build-backend = "setuptools.build_meta" -# [tool.setuptools] -# packages = ["libdmet", "libdmet_solid"] -# # [tool.setuptools.packages] -# # find = {include = ["libdmet", "libdmet_solid"]} -[tool.setuptools.packages.find] - where = ["."] # list of folders that contain the packages (["."] by default) - include = ["libdmet", "libdmet_solid"] # package names should match these glob patterns (["*"] by default) - exclude = [] # exclude packages matching these glob patterns (empty by default) - namespaces = false # to disable scanning PEP 420 namespaces (true by default) - - - [project] name = "libdmet" version = "0.5" From d0b201e1dff2505085b72fa147ed96aa05facd02 Mon Sep 17 00:00:00 2001 From: Oskar Weser Date: Sun, 3 Nov 2024 17:24:01 -0500 Subject: [PATCH 11/13] go back to flat layout because of zhcui's comments in PR #20 --- {src/libdmet => libdmet}/__init__.py | 0 .../libdmet => libdmet}/basis_transform/__init__.py | 0 .../basis_transform/eri_transform.py | 0 .../basis_transform/eri_transform_mpi.py | 0 .../basis_transform/make_basis.py | 0 .../basis_transform/test/clean.sh | 0 .../basis_transform/test/t_eri_transform_gdf_mpi.py | 0 .../basis_transform/test/t_eri_transform_gso_mpi.py | 0 .../basis_transform/test/test_convert_eri_to_gdf.py | 0 .../basis_transform/test/test_eri_transform_aft.py | 0 .../basis_transform/test/test_eri_transform_fft.py | 0 .../basis_transform/test/test_eri_transform_gdf.py | 0 .../basis_transform/test/test_eri_transform_gso.py | 0 .../basis_transform/test/test_eri_transform_mdf.py | 0 .../basis_transform/test/test_eri_transform_uhf.py | 0 .../basis_transform/test/test_make_basis.py | 0 .../basis_transform/test/test_martin_basis.py | 0 .../basis_transform/test/test_transform_gdf.py | 0 {src/libdmet => libdmet}/dmet/HubPhSymm.py | 0 {src/libdmet => libdmet}/dmet/Hubbard.py | 0 {src/libdmet => libdmet}/dmet/HubbardBCS.py | 0 {src/libdmet => libdmet}/dmet/HubbardGSO.py | 0 {src/libdmet => libdmet}/dmet/__init__.py | 0 {src/libdmet => libdmet}/dmet/abinitio.py | 0 {src/libdmet => libdmet}/dmet/abinitioBCS.py | 0 {src/libdmet => libdmet}/dmet/quad_fit.py | 0 {src/libdmet => libdmet}/dmet/test/clean.sh | 0 {src/libdmet => libdmet}/dmet/test/test_quad_fit.py | 0 {src/libdmet => libdmet}/integral/__init__.py | 0 .../integral/full_integral_emb_casci.py | 0 .../integral/gen_full_integral_emb_casci.py | 0 .../integral/gen_integral_emb_casci.py | 0 .../integral/gen_integral_emb_casci_save_mem.py | 0 .../integral/gen_integral_localize.py | 0 .../integral/gen_integral_localize_qp.py | 0 .../integral/gen_integral_nonlocal_emb.py | 0 .../integral/integral_emb_casci.py | 0 .../integral/integral_emb_casci_save_mem.py | 0 .../integral/integral_localize.py | 0 .../integral/integral_localize_qp.py | 0 .../integral/integral_nonlocal_emb.py | 0 {src/libdmet => libdmet}/lo/__init__.py | 0 {src/libdmet => libdmet}/lo/clean.sh | 0 {src/libdmet => libdmet}/lo/edmiston.py | 0 {src/libdmet => libdmet}/lo/iao.py | 0 {src/libdmet => libdmet}/lo/ibo.py | 0 {src/libdmet => libdmet}/lo/lowdin.py | 0 {src/libdmet => libdmet}/lo/proj_wannier.py | 0 {src/libdmet => libdmet}/lo/pywannier90.py | 0 {src/libdmet => libdmet}/lo/scdm.py | 0 {src/libdmet => libdmet}/lo/test/HBCO.pos | 0 {src/libdmet => libdmet}/lo/test/cc-pvdz | 0 {src/libdmet => libdmet}/lo/test/ccpvdz-atom-iao | 0 .../lo/test/ccpvdz-atom-iao-core | 0 .../libdmet => libdmet}/lo/test/ccpvdz-atom-iao-val | 0 {src/libdmet => libdmet}/lo/test/clean.sh | 0 {src/libdmet => libdmet}/lo/test/t_proj_wannier.py | 0 {src/libdmet => libdmet}/lo/test/t_wannier.py | 0 {src/libdmet => libdmet}/lo/test/test_dft_lo_mol.py | 0 {src/libdmet => libdmet}/lo/test/test_edmiston.py | 0 {src/libdmet => libdmet}/lo/test/test_iao.py | 0 {src/libdmet => libdmet}/lo/test/test_lowdin.py | 0 {src/libdmet => libdmet}/lo/test/test_scdm.py | 0 {src/libdmet => libdmet}/routine/__init__.py | 0 {src/libdmet => libdmet}/routine/bcs.py | 0 {src/libdmet => libdmet}/routine/bcs_helper.py | 0 {src/libdmet => libdmet}/routine/diis.py | 0 {src/libdmet => libdmet}/routine/fit.py | 0 {src/libdmet => libdmet}/routine/fit_helper.py | 0 {src/libdmet => libdmet}/routine/ftsystem.py | 0 {src/libdmet => libdmet}/routine/kgks.py | 0 {src/libdmet => libdmet}/routine/krkspu.py | 0 {src/libdmet => libdmet}/routine/krkspu_ksymm.py | 0 {src/libdmet => libdmet}/routine/kukspu.py | 0 {src/libdmet => libdmet}/routine/kukspu_ksymm.py | 0 {src/libdmet => libdmet}/routine/localizer.py | 0 {src/libdmet => libdmet}/routine/mfd.py | 0 {src/libdmet => libdmet}/routine/mfd_mpi.py | 0 {src/libdmet => libdmet}/routine/pbc_helper.py | 0 {src/libdmet => libdmet}/routine/pdft_helper.py | 0 {src/libdmet => libdmet}/routine/qsgw_dc.py | 0 {src/libdmet => libdmet}/routine/slater.py | 0 {src/libdmet => libdmet}/routine/slater_helper.py | 0 {src/libdmet => libdmet}/routine/spinless.py | 0 {src/libdmet => libdmet}/routine/spinless_helper.py | 0 {src/libdmet => libdmet}/routine/test/CCO-ghost.pos | 0 {src/libdmet => libdmet}/routine/test/CCO.pos | 0 {src/libdmet => libdmet}/routine/test/clean.sh | 0 {src/libdmet => libdmet}/routine/test/rdm1_lo | Bin .../routine/test/test_bath_eig.py | 0 {src/libdmet => libdmet}/routine/test/test_fit.py | 0 .../routine/test/test_ft_system.py | 0 .../routine/test/test_localizer.py | 0 .../routine/test/test_mfd_mpi.py | 0 .../routine/test/test_mfd_scf.py | 0 .../routine/test/test_pbc_helper.py | 0 .../routine/test/test_scaled_hf.py | 0 .../libdmet => libdmet}/routine/test/test_slater.py | 0 .../routine/test/test_spinless.py | 0 {src/libdmet => libdmet}/routine/test/test_vca.py | 0 {src/libdmet => libdmet}/routine/test/test_vcor.py | 0 {src/libdmet => libdmet}/routine/vcor.py | 0 {src/libdmet => libdmet}/settings.py | 0 {src/libdmet => libdmet}/solver/__init__.py | 0 {src/libdmet => libdmet}/solver/afqmc.py | 0 {src/libdmet => libdmet}/solver/bcs_dmrgci.py | 0 {src/libdmet => libdmet}/solver/bcs_dmrgscf.py | 0 {src/libdmet => libdmet}/solver/block.py | 0 {src/libdmet => libdmet}/solver/casscf.py | 0 {src/libdmet => libdmet}/solver/cc.py | 0 {src/libdmet => libdmet}/solver/ccd.py | 0 {src/libdmet => libdmet}/solver/dmrgci.py | 0 {src/libdmet => libdmet}/solver/dqmc.py | 0 {src/libdmet => libdmet}/solver/fci.py | 0 {src/libdmet => libdmet}/solver/gcasci.py | 0 {src/libdmet => libdmet}/solver/gccd.py | 0 .../solver/gccd_intermediates.py | 0 {src/libdmet => libdmet}/solver/gccd_lambda.py | 0 {src/libdmet => libdmet}/solver/gccd_rdm.py | 0 {src/libdmet => libdmet}/solver/gccsd_ite.py | 0 {src/libdmet => libdmet}/solver/gmc1step.py | 0 {src/libdmet => libdmet}/solver/gmc2step.py | 0 {src/libdmet => libdmet}/solver/gmc_ao2mo.py | 0 {src/libdmet => libdmet}/solver/gmp2.py | 0 {src/libdmet => libdmet}/solver/gso_dmrgci.py | 0 {src/libdmet => libdmet}/solver/gtccsd.py | 0 {src/libdmet => libdmet}/solver/impurity_solver.py | 0 {src/libdmet => libdmet}/solver/lgccd.py | 0 {src/libdmet => libdmet}/solver/lgccsd.py | 0 {src/libdmet => libdmet}/solver/mp.py | 0 {src/libdmet => libdmet}/solver/mpicc.py | 0 {src/libdmet => libdmet}/solver/mpicc_main.py | 0 {src/libdmet => libdmet}/solver/scf.py | 0 {src/libdmet => libdmet}/solver/scf_mu.py | 0 {src/libdmet => libdmet}/solver/scf_solver.py | 0 {src/libdmet => libdmet}/solver/settings.py | 0 {src/libdmet => libdmet}/solver/settings.py.example | 0 {src/libdmet => libdmet}/solver/shci.py | 0 {src/libdmet => libdmet}/solver/test/clean.sh | 0 {src/libdmet => libdmet}/solver/test/onepdm.0.0 | 0 {src/libdmet => libdmet}/solver/test/onepdm.0.0.bin | Bin {src/libdmet => libdmet}/solver/test/test_block.py | 0 {src/libdmet => libdmet}/solver/test/test_cc.py | 0 {src/libdmet => libdmet}/solver/test/test_dmrgci.py | 0 {src/libdmet => libdmet}/solver/test/test_gmp2.py | 0 .../solver/test/test_gsodmrgci.py | 0 {src/libdmet => libdmet}/solver/test/test_gtccsd.py | 0 {src/libdmet => libdmet}/solver/test/test_mp.py | 0 {src/libdmet => libdmet}/solver/test/test_mpicc.py | 0 {src/libdmet => libdmet}/solver/test/test_scf.py | 0 .../solver/test/test_scf_solver.py | 0 .../libdmet => libdmet}/solver/test/test_ucasscf.py | 0 {src/libdmet => libdmet}/solver/test/twopdm.0.0 | 0 {src/libdmet => libdmet}/solver/test/twopdm.0.0.bin | Bin {src/libdmet => libdmet}/solver/uccd.py | 0 {src/libdmet => libdmet}/solver/uccsd_ite.py | 0 {src/libdmet => libdmet}/solver/uccsd_rdm.py | 0 {src/libdmet => libdmet}/solver/umc1step.py | 0 {src/libdmet => libdmet}/solver/umc2step.py | 0 {src/libdmet => libdmet}/solver/umc_ao2mo.py | 0 {src/libdmet => libdmet}/solver/utccsd.py | 0 {src/libdmet => libdmet}/system/__init__.py | 0 {src/libdmet => libdmet}/system/analyze.py | 0 {src/libdmet => libdmet}/system/fourier.py | 0 {src/libdmet => libdmet}/system/hamiltonian.py | 0 {src/libdmet => libdmet}/system/integral.py | 0 {src/libdmet => libdmet}/system/lattice.py | 0 {src/libdmet => libdmet}/system/molecule.py | 0 .../system/test/.test_hamiltonian.py.swp | Bin {src/libdmet => libdmet}/system/test/DMETDUMP | 0 {src/libdmet => libdmet}/system/test/HUBDUMP | 0 {src/libdmet => libdmet}/system/test/clean.sh | 0 .../libdmet => libdmet}/system/test/test_fourier.py | 0 .../system/test/test_hamiltonian.py | 0 .../system/test/test_integral.py | 0 .../libdmet => libdmet}/system/test/test_lattice.py | 0 .../system/test/test_super_exchange.py | 0 {src/libdmet => libdmet}/test/block.cmd | 0 {src/libdmet => libdmet}/test/clean.sh | 0 {src/libdmet => libdmet}/test/rdm1_imp_ref0 | Bin {src/libdmet => libdmet}/test/test_1H_imp.py | 0 {src/libdmet => libdmet}/test/test_E1_from_glob.py | 0 {src/libdmet => libdmet}/test/test_bcc_solver.py | 0 {src/libdmet => libdmet}/test/test_cc_solver.py | 0 {src/libdmet => libdmet}/test/test_csc.py | 0 {src/libdmet => libdmet}/test/test_det.py | 0 {src/libdmet => libdmet}/test/test_dft+dmet.py | 0 .../test/test_fit_active_space.py | 0 .../test/test_gso_hchain_int_bath.py | 0 .../test/test_gso_hchain_int_bath_uhf.py | 0 .../test/test_gso_hchain_int_bath_uks.py | 0 {src/libdmet => libdmet}/test/test_half_imp.py | 0 {src/libdmet => libdmet}/test/test_hub1d_ib.py | 0 {src/libdmet => libdmet}/test/test_hub1d_nib.py | 0 {src/libdmet => libdmet}/test/test_hub2d_ib.py | 0 {src/libdmet => libdmet}/test/test_hub2d_nib.py | 0 {src/libdmet => libdmet}/test/test_hub2dbcs_nib.py | 0 {src/libdmet => libdmet}/test/test_idem_fit.py | 0 {src/libdmet => libdmet}/test/test_imp_idx.py | 0 {src/libdmet => libdmet}/test/test_mfd.py | 0 {src/libdmet => libdmet}/test/test_mfd_fft.py | 0 {src/libdmet => libdmet}/test/test_mfd_uhf.py | 0 {src/libdmet => libdmet}/test/test_non_int_bath.py | 0 .../test/test_non_int_bath_uhf.py | 0 {src/libdmet => libdmet}/test/test_pdmet.py | 0 .../test/test_self_consistency.py | 0 .../libdmet => libdmet}/test/test_spinless_model.py | 0 {src/libdmet => libdmet}/test/test_spinless_mol.py | 0 {src/libdmet => libdmet}/test/test_spinless_nib.py | 0 {src/libdmet => libdmet}/test/test_ucc_solver.py | 0 {src/libdmet => libdmet}/test/test_vcor_nonlocal.py | 0 {src/libdmet => libdmet}/utils/__init__.py | 0 {src/libdmet => libdmet}/utils/cholesky.py | 0 {src/libdmet => libdmet}/utils/cubegen.py | 0 {src/libdmet => libdmet}/utils/dca_transform.py | 0 {src/libdmet => libdmet}/utils/extrapolate_M.py | 0 {src/libdmet => libdmet}/utils/get_order_param.py | 0 {src/libdmet => libdmet}/utils/iotools.py | 0 {src/libdmet => libdmet}/utils/lattice_plot.py | 0 {src/libdmet => libdmet}/utils/logger.py | 0 {src/libdmet => libdmet}/utils/misc.py | 0 {src/libdmet => libdmet}/utils/plot.py | 0 {src/libdmet => libdmet}/utils/test/CuO2_2x2 | 0 {src/libdmet => libdmet}/utils/test/CuO2_PM | 0 {src/libdmet => libdmet}/utils/test/GRho_3band | Bin {src/libdmet => libdmet}/utils/test/HBCO.pos | 0 {src/libdmet => libdmet}/utils/test/clean.sh | 0 {src/libdmet => libdmet}/utils/test/rho_3band | Bin .../libdmet => libdmet}/utils/test/test_cholesky.py | 0 {src/libdmet => libdmet}/utils/test/test_dca.py | 0 .../utils/test/test_get_order_param.py | 0 {src/libdmet => libdmet}/utils/test/test_iotools.py | 0 .../utils/test/test_lattice_plot.py | 0 {src/libdmet => libdmet}/utils/test/test_logger.py | 0 {src/libdmet => libdmet}/utils/test/test_misc.py | 0 {src/libdmet => libdmet}/utils/test/test_plot.py | 0 {src/libdmet_solid => libdmet_solid}/__init__.py | 0 237 files changed, 0 insertions(+), 0 deletions(-) rename {src/libdmet => libdmet}/__init__.py (100%) rename {src/libdmet => libdmet}/basis_transform/__init__.py (100%) rename {src/libdmet => libdmet}/basis_transform/eri_transform.py (100%) rename {src/libdmet => libdmet}/basis_transform/eri_transform_mpi.py (100%) rename {src/libdmet => libdmet}/basis_transform/make_basis.py (100%) rename {src/libdmet => libdmet}/basis_transform/test/clean.sh (100%) rename {src/libdmet => libdmet}/basis_transform/test/t_eri_transform_gdf_mpi.py (100%) rename {src/libdmet => libdmet}/basis_transform/test/t_eri_transform_gso_mpi.py (100%) rename {src/libdmet => libdmet}/basis_transform/test/test_convert_eri_to_gdf.py (100%) rename {src/libdmet => libdmet}/basis_transform/test/test_eri_transform_aft.py (100%) rename {src/libdmet => libdmet}/basis_transform/test/test_eri_transform_fft.py (100%) rename {src/libdmet => libdmet}/basis_transform/test/test_eri_transform_gdf.py (100%) rename {src/libdmet => libdmet}/basis_transform/test/test_eri_transform_gso.py (100%) rename {src/libdmet => libdmet}/basis_transform/test/test_eri_transform_mdf.py (100%) rename {src/libdmet => libdmet}/basis_transform/test/test_eri_transform_uhf.py (100%) rename {src/libdmet => libdmet}/basis_transform/test/test_make_basis.py (100%) rename {src/libdmet => libdmet}/basis_transform/test/test_martin_basis.py (100%) rename {src/libdmet => libdmet}/basis_transform/test/test_transform_gdf.py (100%) rename {src/libdmet => libdmet}/dmet/HubPhSymm.py (100%) rename {src/libdmet => libdmet}/dmet/Hubbard.py (100%) rename {src/libdmet => libdmet}/dmet/HubbardBCS.py (100%) rename {src/libdmet => libdmet}/dmet/HubbardGSO.py (100%) rename {src/libdmet => libdmet}/dmet/__init__.py (100%) rename {src/libdmet => libdmet}/dmet/abinitio.py (100%) rename {src/libdmet => libdmet}/dmet/abinitioBCS.py (100%) rename {src/libdmet => libdmet}/dmet/quad_fit.py (100%) rename {src/libdmet => libdmet}/dmet/test/clean.sh (100%) rename {src/libdmet => libdmet}/dmet/test/test_quad_fit.py (100%) rename {src/libdmet => libdmet}/integral/__init__.py (100%) rename {src/libdmet => libdmet}/integral/full_integral_emb_casci.py (100%) rename {src/libdmet => libdmet}/integral/gen_full_integral_emb_casci.py (100%) rename {src/libdmet => libdmet}/integral/gen_integral_emb_casci.py (100%) rename {src/libdmet => libdmet}/integral/gen_integral_emb_casci_save_mem.py (100%) rename {src/libdmet => libdmet}/integral/gen_integral_localize.py (100%) rename {src/libdmet => libdmet}/integral/gen_integral_localize_qp.py (100%) rename {src/libdmet => libdmet}/integral/gen_integral_nonlocal_emb.py (100%) rename {src/libdmet => libdmet}/integral/integral_emb_casci.py (100%) rename {src/libdmet => libdmet}/integral/integral_emb_casci_save_mem.py (100%) rename {src/libdmet => libdmet}/integral/integral_localize.py (100%) rename {src/libdmet => libdmet}/integral/integral_localize_qp.py (100%) rename {src/libdmet => libdmet}/integral/integral_nonlocal_emb.py (100%) rename {src/libdmet => libdmet}/lo/__init__.py (100%) rename {src/libdmet => libdmet}/lo/clean.sh (100%) rename {src/libdmet => libdmet}/lo/edmiston.py (100%) rename {src/libdmet => libdmet}/lo/iao.py (100%) rename {src/libdmet => libdmet}/lo/ibo.py (100%) rename {src/libdmet => libdmet}/lo/lowdin.py (100%) rename {src/libdmet => libdmet}/lo/proj_wannier.py (100%) rename {src/libdmet => libdmet}/lo/pywannier90.py (100%) rename {src/libdmet => libdmet}/lo/scdm.py (100%) rename {src/libdmet => libdmet}/lo/test/HBCO.pos (100%) rename {src/libdmet => libdmet}/lo/test/cc-pvdz (100%) rename {src/libdmet => libdmet}/lo/test/ccpvdz-atom-iao (100%) rename {src/libdmet => libdmet}/lo/test/ccpvdz-atom-iao-core (100%) rename {src/libdmet => libdmet}/lo/test/ccpvdz-atom-iao-val (100%) rename {src/libdmet => libdmet}/lo/test/clean.sh (100%) rename {src/libdmet => libdmet}/lo/test/t_proj_wannier.py (100%) rename {src/libdmet => libdmet}/lo/test/t_wannier.py (100%) rename {src/libdmet => libdmet}/lo/test/test_dft_lo_mol.py (100%) rename {src/libdmet => libdmet}/lo/test/test_edmiston.py (100%) rename {src/libdmet => libdmet}/lo/test/test_iao.py (100%) rename {src/libdmet => libdmet}/lo/test/test_lowdin.py (100%) rename {src/libdmet => libdmet}/lo/test/test_scdm.py (100%) rename {src/libdmet => libdmet}/routine/__init__.py (100%) rename {src/libdmet => libdmet}/routine/bcs.py (100%) rename {src/libdmet => libdmet}/routine/bcs_helper.py (100%) rename {src/libdmet => libdmet}/routine/diis.py (100%) rename {src/libdmet => libdmet}/routine/fit.py (100%) rename {src/libdmet => libdmet}/routine/fit_helper.py (100%) rename {src/libdmet => libdmet}/routine/ftsystem.py (100%) rename {src/libdmet => libdmet}/routine/kgks.py (100%) rename {src/libdmet => libdmet}/routine/krkspu.py (100%) rename {src/libdmet => libdmet}/routine/krkspu_ksymm.py (100%) rename {src/libdmet => libdmet}/routine/kukspu.py (100%) rename {src/libdmet => libdmet}/routine/kukspu_ksymm.py (100%) rename {src/libdmet => libdmet}/routine/localizer.py (100%) rename {src/libdmet => libdmet}/routine/mfd.py (100%) rename {src/libdmet => libdmet}/routine/mfd_mpi.py (100%) rename {src/libdmet => libdmet}/routine/pbc_helper.py (100%) rename {src/libdmet => libdmet}/routine/pdft_helper.py (100%) rename {src/libdmet => libdmet}/routine/qsgw_dc.py (100%) rename {src/libdmet => libdmet}/routine/slater.py (100%) rename {src/libdmet => libdmet}/routine/slater_helper.py (100%) rename {src/libdmet => libdmet}/routine/spinless.py (100%) rename {src/libdmet => libdmet}/routine/spinless_helper.py (100%) rename {src/libdmet => libdmet}/routine/test/CCO-ghost.pos (100%) rename {src/libdmet => libdmet}/routine/test/CCO.pos (100%) rename {src/libdmet => libdmet}/routine/test/clean.sh (100%) rename {src/libdmet => libdmet}/routine/test/rdm1_lo (100%) rename {src/libdmet => libdmet}/routine/test/test_bath_eig.py (100%) rename {src/libdmet => libdmet}/routine/test/test_fit.py (100%) rename {src/libdmet => libdmet}/routine/test/test_ft_system.py (100%) rename {src/libdmet => libdmet}/routine/test/test_localizer.py (100%) rename {src/libdmet => libdmet}/routine/test/test_mfd_mpi.py (100%) rename {src/libdmet => libdmet}/routine/test/test_mfd_scf.py (100%) rename {src/libdmet => libdmet}/routine/test/test_pbc_helper.py (100%) rename {src/libdmet => libdmet}/routine/test/test_scaled_hf.py (100%) rename {src/libdmet => libdmet}/routine/test/test_slater.py (100%) rename {src/libdmet => libdmet}/routine/test/test_spinless.py (100%) rename {src/libdmet => libdmet}/routine/test/test_vca.py (100%) rename {src/libdmet => libdmet}/routine/test/test_vcor.py (100%) rename {src/libdmet => libdmet}/routine/vcor.py (100%) rename {src/libdmet => libdmet}/settings.py (100%) rename {src/libdmet => libdmet}/solver/__init__.py (100%) rename {src/libdmet => libdmet}/solver/afqmc.py (100%) rename {src/libdmet => libdmet}/solver/bcs_dmrgci.py (100%) rename {src/libdmet => libdmet}/solver/bcs_dmrgscf.py (100%) rename {src/libdmet => libdmet}/solver/block.py (100%) rename {src/libdmet => libdmet}/solver/casscf.py (100%) rename {src/libdmet => libdmet}/solver/cc.py (100%) rename {src/libdmet => libdmet}/solver/ccd.py (100%) rename {src/libdmet => libdmet}/solver/dmrgci.py (100%) rename {src/libdmet => libdmet}/solver/dqmc.py (100%) rename {src/libdmet => libdmet}/solver/fci.py (100%) rename {src/libdmet => libdmet}/solver/gcasci.py (100%) rename {src/libdmet => libdmet}/solver/gccd.py (100%) rename {src/libdmet => libdmet}/solver/gccd_intermediates.py (100%) rename {src/libdmet => libdmet}/solver/gccd_lambda.py (100%) rename {src/libdmet => libdmet}/solver/gccd_rdm.py (100%) rename {src/libdmet => libdmet}/solver/gccsd_ite.py (100%) rename {src/libdmet => libdmet}/solver/gmc1step.py (100%) rename {src/libdmet => libdmet}/solver/gmc2step.py (100%) rename {src/libdmet => libdmet}/solver/gmc_ao2mo.py (100%) rename {src/libdmet => libdmet}/solver/gmp2.py (100%) rename {src/libdmet => libdmet}/solver/gso_dmrgci.py (100%) rename {src/libdmet => libdmet}/solver/gtccsd.py (100%) rename {src/libdmet => libdmet}/solver/impurity_solver.py (100%) rename {src/libdmet => libdmet}/solver/lgccd.py (100%) rename {src/libdmet => libdmet}/solver/lgccsd.py (100%) rename {src/libdmet => libdmet}/solver/mp.py (100%) rename {src/libdmet => libdmet}/solver/mpicc.py (100%) rename {src/libdmet => libdmet}/solver/mpicc_main.py (100%) rename {src/libdmet => libdmet}/solver/scf.py (100%) rename {src/libdmet => libdmet}/solver/scf_mu.py (100%) rename {src/libdmet => libdmet}/solver/scf_solver.py (100%) rename {src/libdmet => libdmet}/solver/settings.py (100%) rename {src/libdmet => libdmet}/solver/settings.py.example (100%) rename {src/libdmet => libdmet}/solver/shci.py (100%) rename {src/libdmet => libdmet}/solver/test/clean.sh (100%) rename {src/libdmet => libdmet}/solver/test/onepdm.0.0 (100%) rename {src/libdmet => libdmet}/solver/test/onepdm.0.0.bin (100%) rename {src/libdmet => libdmet}/solver/test/test_block.py (100%) rename {src/libdmet => libdmet}/solver/test/test_cc.py (100%) rename {src/libdmet => libdmet}/solver/test/test_dmrgci.py (100%) rename {src/libdmet => libdmet}/solver/test/test_gmp2.py (100%) rename {src/libdmet => libdmet}/solver/test/test_gsodmrgci.py (100%) rename {src/libdmet => libdmet}/solver/test/test_gtccsd.py (100%) rename {src/libdmet => libdmet}/solver/test/test_mp.py (100%) rename {src/libdmet => libdmet}/solver/test/test_mpicc.py (100%) rename {src/libdmet => libdmet}/solver/test/test_scf.py (100%) rename {src/libdmet => libdmet}/solver/test/test_scf_solver.py (100%) rename {src/libdmet => libdmet}/solver/test/test_ucasscf.py (100%) rename {src/libdmet => libdmet}/solver/test/twopdm.0.0 (100%) rename {src/libdmet => libdmet}/solver/test/twopdm.0.0.bin (100%) rename {src/libdmet => libdmet}/solver/uccd.py (100%) rename {src/libdmet => libdmet}/solver/uccsd_ite.py (100%) rename {src/libdmet => libdmet}/solver/uccsd_rdm.py (100%) rename {src/libdmet => libdmet}/solver/umc1step.py (100%) rename {src/libdmet => libdmet}/solver/umc2step.py (100%) rename {src/libdmet => libdmet}/solver/umc_ao2mo.py (100%) rename {src/libdmet => libdmet}/solver/utccsd.py (100%) rename {src/libdmet => libdmet}/system/__init__.py (100%) rename {src/libdmet => libdmet}/system/analyze.py (100%) rename {src/libdmet => libdmet}/system/fourier.py (100%) rename {src/libdmet => libdmet}/system/hamiltonian.py (100%) rename {src/libdmet => libdmet}/system/integral.py (100%) rename {src/libdmet => libdmet}/system/lattice.py (100%) rename {src/libdmet => libdmet}/system/molecule.py (100%) rename {src/libdmet => libdmet}/system/test/.test_hamiltonian.py.swp (100%) rename {src/libdmet => libdmet}/system/test/DMETDUMP (100%) rename {src/libdmet => libdmet}/system/test/HUBDUMP (100%) rename {src/libdmet => libdmet}/system/test/clean.sh (100%) rename {src/libdmet => libdmet}/system/test/test_fourier.py (100%) rename {src/libdmet => libdmet}/system/test/test_hamiltonian.py (100%) rename {src/libdmet => libdmet}/system/test/test_integral.py (100%) rename {src/libdmet => libdmet}/system/test/test_lattice.py (100%) rename {src/libdmet => libdmet}/system/test/test_super_exchange.py (100%) rename {src/libdmet => libdmet}/test/block.cmd (100%) rename {src/libdmet => libdmet}/test/clean.sh (100%) rename {src/libdmet => libdmet}/test/rdm1_imp_ref0 (100%) rename {src/libdmet => libdmet}/test/test_1H_imp.py (100%) rename {src/libdmet => libdmet}/test/test_E1_from_glob.py (100%) rename {src/libdmet => libdmet}/test/test_bcc_solver.py (100%) rename {src/libdmet => libdmet}/test/test_cc_solver.py (100%) rename {src/libdmet => libdmet}/test/test_csc.py (100%) rename {src/libdmet => libdmet}/test/test_det.py (100%) rename {src/libdmet => libdmet}/test/test_dft+dmet.py (100%) rename {src/libdmet => libdmet}/test/test_fit_active_space.py (100%) rename {src/libdmet => libdmet}/test/test_gso_hchain_int_bath.py (100%) rename {src/libdmet => libdmet}/test/test_gso_hchain_int_bath_uhf.py (100%) rename {src/libdmet => libdmet}/test/test_gso_hchain_int_bath_uks.py (100%) rename {src/libdmet => libdmet}/test/test_half_imp.py (100%) rename {src/libdmet => libdmet}/test/test_hub1d_ib.py (100%) rename {src/libdmet => libdmet}/test/test_hub1d_nib.py (100%) rename {src/libdmet => libdmet}/test/test_hub2d_ib.py (100%) rename {src/libdmet => libdmet}/test/test_hub2d_nib.py (100%) rename {src/libdmet => libdmet}/test/test_hub2dbcs_nib.py (100%) rename {src/libdmet => libdmet}/test/test_idem_fit.py (100%) rename {src/libdmet => libdmet}/test/test_imp_idx.py (100%) rename {src/libdmet => libdmet}/test/test_mfd.py (100%) rename {src/libdmet => libdmet}/test/test_mfd_fft.py (100%) rename {src/libdmet => libdmet}/test/test_mfd_uhf.py (100%) rename {src/libdmet => libdmet}/test/test_non_int_bath.py (100%) rename {src/libdmet => libdmet}/test/test_non_int_bath_uhf.py (100%) rename {src/libdmet => libdmet}/test/test_pdmet.py (100%) rename {src/libdmet => libdmet}/test/test_self_consistency.py (100%) rename {src/libdmet => libdmet}/test/test_spinless_model.py (100%) rename {src/libdmet => libdmet}/test/test_spinless_mol.py (100%) rename {src/libdmet => libdmet}/test/test_spinless_nib.py (100%) rename {src/libdmet => libdmet}/test/test_ucc_solver.py (100%) rename {src/libdmet => libdmet}/test/test_vcor_nonlocal.py (100%) rename {src/libdmet => libdmet}/utils/__init__.py (100%) rename {src/libdmet => libdmet}/utils/cholesky.py (100%) rename {src/libdmet => libdmet}/utils/cubegen.py (100%) rename {src/libdmet => libdmet}/utils/dca_transform.py (100%) rename {src/libdmet => libdmet}/utils/extrapolate_M.py (100%) rename {src/libdmet => libdmet}/utils/get_order_param.py (100%) rename {src/libdmet => libdmet}/utils/iotools.py (100%) rename {src/libdmet => libdmet}/utils/lattice_plot.py (100%) rename {src/libdmet => libdmet}/utils/logger.py (100%) rename {src/libdmet => libdmet}/utils/misc.py (100%) rename {src/libdmet => libdmet}/utils/plot.py (100%) rename {src/libdmet => libdmet}/utils/test/CuO2_2x2 (100%) rename {src/libdmet => libdmet}/utils/test/CuO2_PM (100%) rename {src/libdmet => libdmet}/utils/test/GRho_3band (100%) rename {src/libdmet => libdmet}/utils/test/HBCO.pos (100%) rename {src/libdmet => libdmet}/utils/test/clean.sh (100%) rename {src/libdmet => libdmet}/utils/test/rho_3band (100%) rename {src/libdmet => libdmet}/utils/test/test_cholesky.py (100%) rename {src/libdmet => libdmet}/utils/test/test_dca.py (100%) rename {src/libdmet => libdmet}/utils/test/test_get_order_param.py (100%) rename {src/libdmet => libdmet}/utils/test/test_iotools.py (100%) rename {src/libdmet => libdmet}/utils/test/test_lattice_plot.py (100%) rename {src/libdmet => libdmet}/utils/test/test_logger.py (100%) rename {src/libdmet => libdmet}/utils/test/test_misc.py (100%) rename {src/libdmet => libdmet}/utils/test/test_plot.py (100%) rename {src/libdmet_solid => libdmet_solid}/__init__.py (100%) diff --git a/src/libdmet/__init__.py b/libdmet/__init__.py similarity index 100% rename from src/libdmet/__init__.py rename to libdmet/__init__.py diff --git a/src/libdmet/basis_transform/__init__.py b/libdmet/basis_transform/__init__.py similarity index 100% rename from src/libdmet/basis_transform/__init__.py rename to libdmet/basis_transform/__init__.py diff --git a/src/libdmet/basis_transform/eri_transform.py b/libdmet/basis_transform/eri_transform.py similarity index 100% rename from src/libdmet/basis_transform/eri_transform.py rename to libdmet/basis_transform/eri_transform.py diff --git a/src/libdmet/basis_transform/eri_transform_mpi.py b/libdmet/basis_transform/eri_transform_mpi.py similarity index 100% rename from src/libdmet/basis_transform/eri_transform_mpi.py rename to libdmet/basis_transform/eri_transform_mpi.py diff --git a/src/libdmet/basis_transform/make_basis.py b/libdmet/basis_transform/make_basis.py similarity index 100% rename from src/libdmet/basis_transform/make_basis.py rename to libdmet/basis_transform/make_basis.py diff --git a/src/libdmet/basis_transform/test/clean.sh b/libdmet/basis_transform/test/clean.sh similarity index 100% rename from src/libdmet/basis_transform/test/clean.sh rename to libdmet/basis_transform/test/clean.sh diff --git a/src/libdmet/basis_transform/test/t_eri_transform_gdf_mpi.py b/libdmet/basis_transform/test/t_eri_transform_gdf_mpi.py similarity index 100% rename from src/libdmet/basis_transform/test/t_eri_transform_gdf_mpi.py rename to libdmet/basis_transform/test/t_eri_transform_gdf_mpi.py diff --git a/src/libdmet/basis_transform/test/t_eri_transform_gso_mpi.py b/libdmet/basis_transform/test/t_eri_transform_gso_mpi.py similarity index 100% rename from src/libdmet/basis_transform/test/t_eri_transform_gso_mpi.py rename to libdmet/basis_transform/test/t_eri_transform_gso_mpi.py diff --git a/src/libdmet/basis_transform/test/test_convert_eri_to_gdf.py b/libdmet/basis_transform/test/test_convert_eri_to_gdf.py similarity index 100% rename from src/libdmet/basis_transform/test/test_convert_eri_to_gdf.py rename to libdmet/basis_transform/test/test_convert_eri_to_gdf.py diff --git a/src/libdmet/basis_transform/test/test_eri_transform_aft.py b/libdmet/basis_transform/test/test_eri_transform_aft.py similarity index 100% rename from src/libdmet/basis_transform/test/test_eri_transform_aft.py rename to libdmet/basis_transform/test/test_eri_transform_aft.py diff --git a/src/libdmet/basis_transform/test/test_eri_transform_fft.py b/libdmet/basis_transform/test/test_eri_transform_fft.py similarity index 100% rename from src/libdmet/basis_transform/test/test_eri_transform_fft.py rename to libdmet/basis_transform/test/test_eri_transform_fft.py diff --git a/src/libdmet/basis_transform/test/test_eri_transform_gdf.py b/libdmet/basis_transform/test/test_eri_transform_gdf.py similarity index 100% rename from src/libdmet/basis_transform/test/test_eri_transform_gdf.py rename to libdmet/basis_transform/test/test_eri_transform_gdf.py diff --git a/src/libdmet/basis_transform/test/test_eri_transform_gso.py b/libdmet/basis_transform/test/test_eri_transform_gso.py similarity index 100% rename from src/libdmet/basis_transform/test/test_eri_transform_gso.py rename to libdmet/basis_transform/test/test_eri_transform_gso.py diff --git a/src/libdmet/basis_transform/test/test_eri_transform_mdf.py b/libdmet/basis_transform/test/test_eri_transform_mdf.py similarity index 100% rename from src/libdmet/basis_transform/test/test_eri_transform_mdf.py rename to libdmet/basis_transform/test/test_eri_transform_mdf.py diff --git a/src/libdmet/basis_transform/test/test_eri_transform_uhf.py b/libdmet/basis_transform/test/test_eri_transform_uhf.py similarity index 100% rename from src/libdmet/basis_transform/test/test_eri_transform_uhf.py rename to libdmet/basis_transform/test/test_eri_transform_uhf.py diff --git a/src/libdmet/basis_transform/test/test_make_basis.py b/libdmet/basis_transform/test/test_make_basis.py similarity index 100% rename from src/libdmet/basis_transform/test/test_make_basis.py rename to libdmet/basis_transform/test/test_make_basis.py diff --git a/src/libdmet/basis_transform/test/test_martin_basis.py b/libdmet/basis_transform/test/test_martin_basis.py similarity index 100% rename from src/libdmet/basis_transform/test/test_martin_basis.py rename to libdmet/basis_transform/test/test_martin_basis.py diff --git a/src/libdmet/basis_transform/test/test_transform_gdf.py b/libdmet/basis_transform/test/test_transform_gdf.py similarity index 100% rename from src/libdmet/basis_transform/test/test_transform_gdf.py rename to libdmet/basis_transform/test/test_transform_gdf.py diff --git a/src/libdmet/dmet/HubPhSymm.py b/libdmet/dmet/HubPhSymm.py similarity index 100% rename from src/libdmet/dmet/HubPhSymm.py rename to libdmet/dmet/HubPhSymm.py diff --git a/src/libdmet/dmet/Hubbard.py b/libdmet/dmet/Hubbard.py similarity index 100% rename from src/libdmet/dmet/Hubbard.py rename to libdmet/dmet/Hubbard.py diff --git a/src/libdmet/dmet/HubbardBCS.py b/libdmet/dmet/HubbardBCS.py similarity index 100% rename from src/libdmet/dmet/HubbardBCS.py rename to libdmet/dmet/HubbardBCS.py diff --git a/src/libdmet/dmet/HubbardGSO.py b/libdmet/dmet/HubbardGSO.py similarity index 100% rename from src/libdmet/dmet/HubbardGSO.py rename to libdmet/dmet/HubbardGSO.py diff --git a/src/libdmet/dmet/__init__.py b/libdmet/dmet/__init__.py similarity index 100% rename from src/libdmet/dmet/__init__.py rename to libdmet/dmet/__init__.py diff --git a/src/libdmet/dmet/abinitio.py b/libdmet/dmet/abinitio.py similarity index 100% rename from src/libdmet/dmet/abinitio.py rename to libdmet/dmet/abinitio.py diff --git a/src/libdmet/dmet/abinitioBCS.py b/libdmet/dmet/abinitioBCS.py similarity index 100% rename from src/libdmet/dmet/abinitioBCS.py rename to libdmet/dmet/abinitioBCS.py diff --git a/src/libdmet/dmet/quad_fit.py b/libdmet/dmet/quad_fit.py similarity index 100% rename from src/libdmet/dmet/quad_fit.py rename to libdmet/dmet/quad_fit.py diff --git a/src/libdmet/dmet/test/clean.sh b/libdmet/dmet/test/clean.sh similarity index 100% rename from src/libdmet/dmet/test/clean.sh rename to libdmet/dmet/test/clean.sh diff --git a/src/libdmet/dmet/test/test_quad_fit.py b/libdmet/dmet/test/test_quad_fit.py similarity index 100% rename from src/libdmet/dmet/test/test_quad_fit.py rename to libdmet/dmet/test/test_quad_fit.py diff --git a/src/libdmet/integral/__init__.py b/libdmet/integral/__init__.py similarity index 100% rename from src/libdmet/integral/__init__.py rename to libdmet/integral/__init__.py diff --git a/src/libdmet/integral/full_integral_emb_casci.py b/libdmet/integral/full_integral_emb_casci.py similarity index 100% rename from src/libdmet/integral/full_integral_emb_casci.py rename to libdmet/integral/full_integral_emb_casci.py diff --git a/src/libdmet/integral/gen_full_integral_emb_casci.py b/libdmet/integral/gen_full_integral_emb_casci.py similarity index 100% rename from src/libdmet/integral/gen_full_integral_emb_casci.py rename to libdmet/integral/gen_full_integral_emb_casci.py diff --git a/src/libdmet/integral/gen_integral_emb_casci.py b/libdmet/integral/gen_integral_emb_casci.py similarity index 100% rename from src/libdmet/integral/gen_integral_emb_casci.py rename to libdmet/integral/gen_integral_emb_casci.py diff --git a/src/libdmet/integral/gen_integral_emb_casci_save_mem.py b/libdmet/integral/gen_integral_emb_casci_save_mem.py similarity index 100% rename from src/libdmet/integral/gen_integral_emb_casci_save_mem.py rename to libdmet/integral/gen_integral_emb_casci_save_mem.py diff --git a/src/libdmet/integral/gen_integral_localize.py b/libdmet/integral/gen_integral_localize.py similarity index 100% rename from src/libdmet/integral/gen_integral_localize.py rename to libdmet/integral/gen_integral_localize.py diff --git a/src/libdmet/integral/gen_integral_localize_qp.py b/libdmet/integral/gen_integral_localize_qp.py similarity index 100% rename from src/libdmet/integral/gen_integral_localize_qp.py rename to libdmet/integral/gen_integral_localize_qp.py diff --git a/src/libdmet/integral/gen_integral_nonlocal_emb.py b/libdmet/integral/gen_integral_nonlocal_emb.py similarity index 100% rename from src/libdmet/integral/gen_integral_nonlocal_emb.py rename to libdmet/integral/gen_integral_nonlocal_emb.py diff --git a/src/libdmet/integral/integral_emb_casci.py b/libdmet/integral/integral_emb_casci.py similarity index 100% rename from src/libdmet/integral/integral_emb_casci.py rename to libdmet/integral/integral_emb_casci.py diff --git a/src/libdmet/integral/integral_emb_casci_save_mem.py b/libdmet/integral/integral_emb_casci_save_mem.py similarity index 100% rename from src/libdmet/integral/integral_emb_casci_save_mem.py rename to libdmet/integral/integral_emb_casci_save_mem.py diff --git a/src/libdmet/integral/integral_localize.py b/libdmet/integral/integral_localize.py similarity index 100% rename from src/libdmet/integral/integral_localize.py rename to libdmet/integral/integral_localize.py diff --git a/src/libdmet/integral/integral_localize_qp.py b/libdmet/integral/integral_localize_qp.py similarity index 100% rename from src/libdmet/integral/integral_localize_qp.py rename to libdmet/integral/integral_localize_qp.py diff --git a/src/libdmet/integral/integral_nonlocal_emb.py b/libdmet/integral/integral_nonlocal_emb.py similarity index 100% rename from src/libdmet/integral/integral_nonlocal_emb.py rename to libdmet/integral/integral_nonlocal_emb.py diff --git a/src/libdmet/lo/__init__.py b/libdmet/lo/__init__.py similarity index 100% rename from src/libdmet/lo/__init__.py rename to libdmet/lo/__init__.py diff --git a/src/libdmet/lo/clean.sh b/libdmet/lo/clean.sh similarity index 100% rename from src/libdmet/lo/clean.sh rename to libdmet/lo/clean.sh diff --git a/src/libdmet/lo/edmiston.py b/libdmet/lo/edmiston.py similarity index 100% rename from src/libdmet/lo/edmiston.py rename to libdmet/lo/edmiston.py diff --git a/src/libdmet/lo/iao.py b/libdmet/lo/iao.py similarity index 100% rename from src/libdmet/lo/iao.py rename to libdmet/lo/iao.py diff --git a/src/libdmet/lo/ibo.py b/libdmet/lo/ibo.py similarity index 100% rename from src/libdmet/lo/ibo.py rename to libdmet/lo/ibo.py diff --git a/src/libdmet/lo/lowdin.py b/libdmet/lo/lowdin.py similarity index 100% rename from src/libdmet/lo/lowdin.py rename to libdmet/lo/lowdin.py diff --git a/src/libdmet/lo/proj_wannier.py b/libdmet/lo/proj_wannier.py similarity index 100% rename from src/libdmet/lo/proj_wannier.py rename to libdmet/lo/proj_wannier.py diff --git a/src/libdmet/lo/pywannier90.py b/libdmet/lo/pywannier90.py similarity index 100% rename from src/libdmet/lo/pywannier90.py rename to libdmet/lo/pywannier90.py diff --git a/src/libdmet/lo/scdm.py b/libdmet/lo/scdm.py similarity index 100% rename from src/libdmet/lo/scdm.py rename to libdmet/lo/scdm.py diff --git a/src/libdmet/lo/test/HBCO.pos b/libdmet/lo/test/HBCO.pos similarity index 100% rename from src/libdmet/lo/test/HBCO.pos rename to libdmet/lo/test/HBCO.pos diff --git a/src/libdmet/lo/test/cc-pvdz b/libdmet/lo/test/cc-pvdz similarity index 100% rename from src/libdmet/lo/test/cc-pvdz rename to libdmet/lo/test/cc-pvdz diff --git a/src/libdmet/lo/test/ccpvdz-atom-iao b/libdmet/lo/test/ccpvdz-atom-iao similarity index 100% rename from src/libdmet/lo/test/ccpvdz-atom-iao rename to libdmet/lo/test/ccpvdz-atom-iao diff --git a/src/libdmet/lo/test/ccpvdz-atom-iao-core b/libdmet/lo/test/ccpvdz-atom-iao-core similarity index 100% rename from src/libdmet/lo/test/ccpvdz-atom-iao-core rename to libdmet/lo/test/ccpvdz-atom-iao-core diff --git a/src/libdmet/lo/test/ccpvdz-atom-iao-val b/libdmet/lo/test/ccpvdz-atom-iao-val similarity index 100% rename from src/libdmet/lo/test/ccpvdz-atom-iao-val rename to libdmet/lo/test/ccpvdz-atom-iao-val diff --git a/src/libdmet/lo/test/clean.sh b/libdmet/lo/test/clean.sh similarity index 100% rename from src/libdmet/lo/test/clean.sh rename to libdmet/lo/test/clean.sh diff --git a/src/libdmet/lo/test/t_proj_wannier.py b/libdmet/lo/test/t_proj_wannier.py similarity index 100% rename from src/libdmet/lo/test/t_proj_wannier.py rename to libdmet/lo/test/t_proj_wannier.py diff --git a/src/libdmet/lo/test/t_wannier.py b/libdmet/lo/test/t_wannier.py similarity index 100% rename from src/libdmet/lo/test/t_wannier.py rename to libdmet/lo/test/t_wannier.py diff --git a/src/libdmet/lo/test/test_dft_lo_mol.py b/libdmet/lo/test/test_dft_lo_mol.py similarity index 100% rename from src/libdmet/lo/test/test_dft_lo_mol.py rename to libdmet/lo/test/test_dft_lo_mol.py diff --git a/src/libdmet/lo/test/test_edmiston.py b/libdmet/lo/test/test_edmiston.py similarity index 100% rename from src/libdmet/lo/test/test_edmiston.py rename to libdmet/lo/test/test_edmiston.py diff --git a/src/libdmet/lo/test/test_iao.py b/libdmet/lo/test/test_iao.py similarity index 100% rename from src/libdmet/lo/test/test_iao.py rename to libdmet/lo/test/test_iao.py diff --git a/src/libdmet/lo/test/test_lowdin.py b/libdmet/lo/test/test_lowdin.py similarity index 100% rename from src/libdmet/lo/test/test_lowdin.py rename to libdmet/lo/test/test_lowdin.py diff --git a/src/libdmet/lo/test/test_scdm.py b/libdmet/lo/test/test_scdm.py similarity index 100% rename from src/libdmet/lo/test/test_scdm.py rename to libdmet/lo/test/test_scdm.py diff --git a/src/libdmet/routine/__init__.py b/libdmet/routine/__init__.py similarity index 100% rename from src/libdmet/routine/__init__.py rename to libdmet/routine/__init__.py diff --git a/src/libdmet/routine/bcs.py b/libdmet/routine/bcs.py similarity index 100% rename from src/libdmet/routine/bcs.py rename to libdmet/routine/bcs.py diff --git a/src/libdmet/routine/bcs_helper.py b/libdmet/routine/bcs_helper.py similarity index 100% rename from src/libdmet/routine/bcs_helper.py rename to libdmet/routine/bcs_helper.py diff --git a/src/libdmet/routine/diis.py b/libdmet/routine/diis.py similarity index 100% rename from src/libdmet/routine/diis.py rename to libdmet/routine/diis.py diff --git a/src/libdmet/routine/fit.py b/libdmet/routine/fit.py similarity index 100% rename from src/libdmet/routine/fit.py rename to libdmet/routine/fit.py diff --git a/src/libdmet/routine/fit_helper.py b/libdmet/routine/fit_helper.py similarity index 100% rename from src/libdmet/routine/fit_helper.py rename to libdmet/routine/fit_helper.py diff --git a/src/libdmet/routine/ftsystem.py b/libdmet/routine/ftsystem.py similarity index 100% rename from src/libdmet/routine/ftsystem.py rename to libdmet/routine/ftsystem.py diff --git a/src/libdmet/routine/kgks.py b/libdmet/routine/kgks.py similarity index 100% rename from src/libdmet/routine/kgks.py rename to libdmet/routine/kgks.py diff --git a/src/libdmet/routine/krkspu.py b/libdmet/routine/krkspu.py similarity index 100% rename from src/libdmet/routine/krkspu.py rename to libdmet/routine/krkspu.py diff --git a/src/libdmet/routine/krkspu_ksymm.py b/libdmet/routine/krkspu_ksymm.py similarity index 100% rename from src/libdmet/routine/krkspu_ksymm.py rename to libdmet/routine/krkspu_ksymm.py diff --git a/src/libdmet/routine/kukspu.py b/libdmet/routine/kukspu.py similarity index 100% rename from src/libdmet/routine/kukspu.py rename to libdmet/routine/kukspu.py diff --git a/src/libdmet/routine/kukspu_ksymm.py b/libdmet/routine/kukspu_ksymm.py similarity index 100% rename from src/libdmet/routine/kukspu_ksymm.py rename to libdmet/routine/kukspu_ksymm.py diff --git a/src/libdmet/routine/localizer.py b/libdmet/routine/localizer.py similarity index 100% rename from src/libdmet/routine/localizer.py rename to libdmet/routine/localizer.py diff --git a/src/libdmet/routine/mfd.py b/libdmet/routine/mfd.py similarity index 100% rename from src/libdmet/routine/mfd.py rename to libdmet/routine/mfd.py diff --git a/src/libdmet/routine/mfd_mpi.py b/libdmet/routine/mfd_mpi.py similarity index 100% rename from src/libdmet/routine/mfd_mpi.py rename to libdmet/routine/mfd_mpi.py diff --git a/src/libdmet/routine/pbc_helper.py b/libdmet/routine/pbc_helper.py similarity index 100% rename from src/libdmet/routine/pbc_helper.py rename to libdmet/routine/pbc_helper.py diff --git a/src/libdmet/routine/pdft_helper.py b/libdmet/routine/pdft_helper.py similarity index 100% rename from src/libdmet/routine/pdft_helper.py rename to libdmet/routine/pdft_helper.py diff --git a/src/libdmet/routine/qsgw_dc.py b/libdmet/routine/qsgw_dc.py similarity index 100% rename from src/libdmet/routine/qsgw_dc.py rename to libdmet/routine/qsgw_dc.py diff --git a/src/libdmet/routine/slater.py b/libdmet/routine/slater.py similarity index 100% rename from src/libdmet/routine/slater.py rename to libdmet/routine/slater.py diff --git a/src/libdmet/routine/slater_helper.py b/libdmet/routine/slater_helper.py similarity index 100% rename from src/libdmet/routine/slater_helper.py rename to libdmet/routine/slater_helper.py diff --git a/src/libdmet/routine/spinless.py b/libdmet/routine/spinless.py similarity index 100% rename from src/libdmet/routine/spinless.py rename to libdmet/routine/spinless.py diff --git a/src/libdmet/routine/spinless_helper.py b/libdmet/routine/spinless_helper.py similarity index 100% rename from src/libdmet/routine/spinless_helper.py rename to libdmet/routine/spinless_helper.py diff --git a/src/libdmet/routine/test/CCO-ghost.pos b/libdmet/routine/test/CCO-ghost.pos similarity index 100% rename from src/libdmet/routine/test/CCO-ghost.pos rename to libdmet/routine/test/CCO-ghost.pos diff --git a/src/libdmet/routine/test/CCO.pos b/libdmet/routine/test/CCO.pos similarity index 100% rename from src/libdmet/routine/test/CCO.pos rename to libdmet/routine/test/CCO.pos diff --git a/src/libdmet/routine/test/clean.sh b/libdmet/routine/test/clean.sh similarity index 100% rename from src/libdmet/routine/test/clean.sh rename to libdmet/routine/test/clean.sh diff --git a/src/libdmet/routine/test/rdm1_lo b/libdmet/routine/test/rdm1_lo similarity index 100% rename from src/libdmet/routine/test/rdm1_lo rename to libdmet/routine/test/rdm1_lo diff --git a/src/libdmet/routine/test/test_bath_eig.py b/libdmet/routine/test/test_bath_eig.py similarity index 100% rename from src/libdmet/routine/test/test_bath_eig.py rename to libdmet/routine/test/test_bath_eig.py diff --git a/src/libdmet/routine/test/test_fit.py b/libdmet/routine/test/test_fit.py similarity index 100% rename from src/libdmet/routine/test/test_fit.py rename to libdmet/routine/test/test_fit.py diff --git a/src/libdmet/routine/test/test_ft_system.py b/libdmet/routine/test/test_ft_system.py similarity index 100% rename from src/libdmet/routine/test/test_ft_system.py rename to libdmet/routine/test/test_ft_system.py diff --git a/src/libdmet/routine/test/test_localizer.py b/libdmet/routine/test/test_localizer.py similarity index 100% rename from src/libdmet/routine/test/test_localizer.py rename to libdmet/routine/test/test_localizer.py diff --git a/src/libdmet/routine/test/test_mfd_mpi.py b/libdmet/routine/test/test_mfd_mpi.py similarity index 100% rename from src/libdmet/routine/test/test_mfd_mpi.py rename to libdmet/routine/test/test_mfd_mpi.py diff --git a/src/libdmet/routine/test/test_mfd_scf.py b/libdmet/routine/test/test_mfd_scf.py similarity index 100% rename from src/libdmet/routine/test/test_mfd_scf.py rename to libdmet/routine/test/test_mfd_scf.py diff --git a/src/libdmet/routine/test/test_pbc_helper.py b/libdmet/routine/test/test_pbc_helper.py similarity index 100% rename from src/libdmet/routine/test/test_pbc_helper.py rename to libdmet/routine/test/test_pbc_helper.py diff --git a/src/libdmet/routine/test/test_scaled_hf.py b/libdmet/routine/test/test_scaled_hf.py similarity index 100% rename from src/libdmet/routine/test/test_scaled_hf.py rename to libdmet/routine/test/test_scaled_hf.py diff --git a/src/libdmet/routine/test/test_slater.py b/libdmet/routine/test/test_slater.py similarity index 100% rename from src/libdmet/routine/test/test_slater.py rename to libdmet/routine/test/test_slater.py diff --git a/src/libdmet/routine/test/test_spinless.py b/libdmet/routine/test/test_spinless.py similarity index 100% rename from src/libdmet/routine/test/test_spinless.py rename to libdmet/routine/test/test_spinless.py diff --git a/src/libdmet/routine/test/test_vca.py b/libdmet/routine/test/test_vca.py similarity index 100% rename from src/libdmet/routine/test/test_vca.py rename to libdmet/routine/test/test_vca.py diff --git a/src/libdmet/routine/test/test_vcor.py b/libdmet/routine/test/test_vcor.py similarity index 100% rename from src/libdmet/routine/test/test_vcor.py rename to libdmet/routine/test/test_vcor.py diff --git a/src/libdmet/routine/vcor.py b/libdmet/routine/vcor.py similarity index 100% rename from src/libdmet/routine/vcor.py rename to libdmet/routine/vcor.py diff --git a/src/libdmet/settings.py b/libdmet/settings.py similarity index 100% rename from src/libdmet/settings.py rename to libdmet/settings.py diff --git a/src/libdmet/solver/__init__.py b/libdmet/solver/__init__.py similarity index 100% rename from src/libdmet/solver/__init__.py rename to libdmet/solver/__init__.py diff --git a/src/libdmet/solver/afqmc.py b/libdmet/solver/afqmc.py similarity index 100% rename from src/libdmet/solver/afqmc.py rename to libdmet/solver/afqmc.py diff --git a/src/libdmet/solver/bcs_dmrgci.py b/libdmet/solver/bcs_dmrgci.py similarity index 100% rename from src/libdmet/solver/bcs_dmrgci.py rename to libdmet/solver/bcs_dmrgci.py diff --git a/src/libdmet/solver/bcs_dmrgscf.py b/libdmet/solver/bcs_dmrgscf.py similarity index 100% rename from src/libdmet/solver/bcs_dmrgscf.py rename to libdmet/solver/bcs_dmrgscf.py diff --git a/src/libdmet/solver/block.py b/libdmet/solver/block.py similarity index 100% rename from src/libdmet/solver/block.py rename to libdmet/solver/block.py diff --git a/src/libdmet/solver/casscf.py b/libdmet/solver/casscf.py similarity index 100% rename from src/libdmet/solver/casscf.py rename to libdmet/solver/casscf.py diff --git a/src/libdmet/solver/cc.py b/libdmet/solver/cc.py similarity index 100% rename from src/libdmet/solver/cc.py rename to libdmet/solver/cc.py diff --git a/src/libdmet/solver/ccd.py b/libdmet/solver/ccd.py similarity index 100% rename from src/libdmet/solver/ccd.py rename to libdmet/solver/ccd.py diff --git a/src/libdmet/solver/dmrgci.py b/libdmet/solver/dmrgci.py similarity index 100% rename from src/libdmet/solver/dmrgci.py rename to libdmet/solver/dmrgci.py diff --git a/src/libdmet/solver/dqmc.py b/libdmet/solver/dqmc.py similarity index 100% rename from src/libdmet/solver/dqmc.py rename to libdmet/solver/dqmc.py diff --git a/src/libdmet/solver/fci.py b/libdmet/solver/fci.py similarity index 100% rename from src/libdmet/solver/fci.py rename to libdmet/solver/fci.py diff --git a/src/libdmet/solver/gcasci.py b/libdmet/solver/gcasci.py similarity index 100% rename from src/libdmet/solver/gcasci.py rename to libdmet/solver/gcasci.py diff --git a/src/libdmet/solver/gccd.py b/libdmet/solver/gccd.py similarity index 100% rename from src/libdmet/solver/gccd.py rename to libdmet/solver/gccd.py diff --git a/src/libdmet/solver/gccd_intermediates.py b/libdmet/solver/gccd_intermediates.py similarity index 100% rename from src/libdmet/solver/gccd_intermediates.py rename to libdmet/solver/gccd_intermediates.py diff --git a/src/libdmet/solver/gccd_lambda.py b/libdmet/solver/gccd_lambda.py similarity index 100% rename from src/libdmet/solver/gccd_lambda.py rename to libdmet/solver/gccd_lambda.py diff --git a/src/libdmet/solver/gccd_rdm.py b/libdmet/solver/gccd_rdm.py similarity index 100% rename from src/libdmet/solver/gccd_rdm.py rename to libdmet/solver/gccd_rdm.py diff --git a/src/libdmet/solver/gccsd_ite.py b/libdmet/solver/gccsd_ite.py similarity index 100% rename from src/libdmet/solver/gccsd_ite.py rename to libdmet/solver/gccsd_ite.py diff --git a/src/libdmet/solver/gmc1step.py b/libdmet/solver/gmc1step.py similarity index 100% rename from src/libdmet/solver/gmc1step.py rename to libdmet/solver/gmc1step.py diff --git a/src/libdmet/solver/gmc2step.py b/libdmet/solver/gmc2step.py similarity index 100% rename from src/libdmet/solver/gmc2step.py rename to libdmet/solver/gmc2step.py diff --git a/src/libdmet/solver/gmc_ao2mo.py b/libdmet/solver/gmc_ao2mo.py similarity index 100% rename from src/libdmet/solver/gmc_ao2mo.py rename to libdmet/solver/gmc_ao2mo.py diff --git a/src/libdmet/solver/gmp2.py b/libdmet/solver/gmp2.py similarity index 100% rename from src/libdmet/solver/gmp2.py rename to libdmet/solver/gmp2.py diff --git a/src/libdmet/solver/gso_dmrgci.py b/libdmet/solver/gso_dmrgci.py similarity index 100% rename from src/libdmet/solver/gso_dmrgci.py rename to libdmet/solver/gso_dmrgci.py diff --git a/src/libdmet/solver/gtccsd.py b/libdmet/solver/gtccsd.py similarity index 100% rename from src/libdmet/solver/gtccsd.py rename to libdmet/solver/gtccsd.py diff --git a/src/libdmet/solver/impurity_solver.py b/libdmet/solver/impurity_solver.py similarity index 100% rename from src/libdmet/solver/impurity_solver.py rename to libdmet/solver/impurity_solver.py diff --git a/src/libdmet/solver/lgccd.py b/libdmet/solver/lgccd.py similarity index 100% rename from src/libdmet/solver/lgccd.py rename to libdmet/solver/lgccd.py diff --git a/src/libdmet/solver/lgccsd.py b/libdmet/solver/lgccsd.py similarity index 100% rename from src/libdmet/solver/lgccsd.py rename to libdmet/solver/lgccsd.py diff --git a/src/libdmet/solver/mp.py b/libdmet/solver/mp.py similarity index 100% rename from src/libdmet/solver/mp.py rename to libdmet/solver/mp.py diff --git a/src/libdmet/solver/mpicc.py b/libdmet/solver/mpicc.py similarity index 100% rename from src/libdmet/solver/mpicc.py rename to libdmet/solver/mpicc.py diff --git a/src/libdmet/solver/mpicc_main.py b/libdmet/solver/mpicc_main.py similarity index 100% rename from src/libdmet/solver/mpicc_main.py rename to libdmet/solver/mpicc_main.py diff --git a/src/libdmet/solver/scf.py b/libdmet/solver/scf.py similarity index 100% rename from src/libdmet/solver/scf.py rename to libdmet/solver/scf.py diff --git a/src/libdmet/solver/scf_mu.py b/libdmet/solver/scf_mu.py similarity index 100% rename from src/libdmet/solver/scf_mu.py rename to libdmet/solver/scf_mu.py diff --git a/src/libdmet/solver/scf_solver.py b/libdmet/solver/scf_solver.py similarity index 100% rename from src/libdmet/solver/scf_solver.py rename to libdmet/solver/scf_solver.py diff --git a/src/libdmet/solver/settings.py b/libdmet/solver/settings.py similarity index 100% rename from src/libdmet/solver/settings.py rename to libdmet/solver/settings.py diff --git a/src/libdmet/solver/settings.py.example b/libdmet/solver/settings.py.example similarity index 100% rename from src/libdmet/solver/settings.py.example rename to libdmet/solver/settings.py.example diff --git a/src/libdmet/solver/shci.py b/libdmet/solver/shci.py similarity index 100% rename from src/libdmet/solver/shci.py rename to libdmet/solver/shci.py diff --git a/src/libdmet/solver/test/clean.sh b/libdmet/solver/test/clean.sh similarity index 100% rename from src/libdmet/solver/test/clean.sh rename to libdmet/solver/test/clean.sh diff --git a/src/libdmet/solver/test/onepdm.0.0 b/libdmet/solver/test/onepdm.0.0 similarity index 100% rename from src/libdmet/solver/test/onepdm.0.0 rename to libdmet/solver/test/onepdm.0.0 diff --git a/src/libdmet/solver/test/onepdm.0.0.bin b/libdmet/solver/test/onepdm.0.0.bin similarity index 100% rename from src/libdmet/solver/test/onepdm.0.0.bin rename to libdmet/solver/test/onepdm.0.0.bin diff --git a/src/libdmet/solver/test/test_block.py b/libdmet/solver/test/test_block.py similarity index 100% rename from src/libdmet/solver/test/test_block.py rename to libdmet/solver/test/test_block.py diff --git a/src/libdmet/solver/test/test_cc.py b/libdmet/solver/test/test_cc.py similarity index 100% rename from src/libdmet/solver/test/test_cc.py rename to libdmet/solver/test/test_cc.py diff --git a/src/libdmet/solver/test/test_dmrgci.py b/libdmet/solver/test/test_dmrgci.py similarity index 100% rename from src/libdmet/solver/test/test_dmrgci.py rename to libdmet/solver/test/test_dmrgci.py diff --git a/src/libdmet/solver/test/test_gmp2.py b/libdmet/solver/test/test_gmp2.py similarity index 100% rename from src/libdmet/solver/test/test_gmp2.py rename to libdmet/solver/test/test_gmp2.py diff --git a/src/libdmet/solver/test/test_gsodmrgci.py b/libdmet/solver/test/test_gsodmrgci.py similarity index 100% rename from src/libdmet/solver/test/test_gsodmrgci.py rename to libdmet/solver/test/test_gsodmrgci.py diff --git a/src/libdmet/solver/test/test_gtccsd.py b/libdmet/solver/test/test_gtccsd.py similarity index 100% rename from src/libdmet/solver/test/test_gtccsd.py rename to libdmet/solver/test/test_gtccsd.py diff --git a/src/libdmet/solver/test/test_mp.py b/libdmet/solver/test/test_mp.py similarity index 100% rename from src/libdmet/solver/test/test_mp.py rename to libdmet/solver/test/test_mp.py diff --git a/src/libdmet/solver/test/test_mpicc.py b/libdmet/solver/test/test_mpicc.py similarity index 100% rename from src/libdmet/solver/test/test_mpicc.py rename to libdmet/solver/test/test_mpicc.py diff --git a/src/libdmet/solver/test/test_scf.py b/libdmet/solver/test/test_scf.py similarity index 100% rename from src/libdmet/solver/test/test_scf.py rename to libdmet/solver/test/test_scf.py diff --git a/src/libdmet/solver/test/test_scf_solver.py b/libdmet/solver/test/test_scf_solver.py similarity index 100% rename from src/libdmet/solver/test/test_scf_solver.py rename to libdmet/solver/test/test_scf_solver.py diff --git a/src/libdmet/solver/test/test_ucasscf.py b/libdmet/solver/test/test_ucasscf.py similarity index 100% rename from src/libdmet/solver/test/test_ucasscf.py rename to libdmet/solver/test/test_ucasscf.py diff --git a/src/libdmet/solver/test/twopdm.0.0 b/libdmet/solver/test/twopdm.0.0 similarity index 100% rename from src/libdmet/solver/test/twopdm.0.0 rename to libdmet/solver/test/twopdm.0.0 diff --git a/src/libdmet/solver/test/twopdm.0.0.bin b/libdmet/solver/test/twopdm.0.0.bin similarity index 100% rename from src/libdmet/solver/test/twopdm.0.0.bin rename to libdmet/solver/test/twopdm.0.0.bin diff --git a/src/libdmet/solver/uccd.py b/libdmet/solver/uccd.py similarity index 100% rename from src/libdmet/solver/uccd.py rename to libdmet/solver/uccd.py diff --git a/src/libdmet/solver/uccsd_ite.py b/libdmet/solver/uccsd_ite.py similarity index 100% rename from src/libdmet/solver/uccsd_ite.py rename to libdmet/solver/uccsd_ite.py diff --git a/src/libdmet/solver/uccsd_rdm.py b/libdmet/solver/uccsd_rdm.py similarity index 100% rename from src/libdmet/solver/uccsd_rdm.py rename to libdmet/solver/uccsd_rdm.py diff --git a/src/libdmet/solver/umc1step.py b/libdmet/solver/umc1step.py similarity index 100% rename from src/libdmet/solver/umc1step.py rename to libdmet/solver/umc1step.py diff --git a/src/libdmet/solver/umc2step.py b/libdmet/solver/umc2step.py similarity index 100% rename from src/libdmet/solver/umc2step.py rename to libdmet/solver/umc2step.py diff --git a/src/libdmet/solver/umc_ao2mo.py b/libdmet/solver/umc_ao2mo.py similarity index 100% rename from src/libdmet/solver/umc_ao2mo.py rename to libdmet/solver/umc_ao2mo.py diff --git a/src/libdmet/solver/utccsd.py b/libdmet/solver/utccsd.py similarity index 100% rename from src/libdmet/solver/utccsd.py rename to libdmet/solver/utccsd.py diff --git a/src/libdmet/system/__init__.py b/libdmet/system/__init__.py similarity index 100% rename from src/libdmet/system/__init__.py rename to libdmet/system/__init__.py diff --git a/src/libdmet/system/analyze.py b/libdmet/system/analyze.py similarity index 100% rename from src/libdmet/system/analyze.py rename to libdmet/system/analyze.py diff --git a/src/libdmet/system/fourier.py b/libdmet/system/fourier.py similarity index 100% rename from src/libdmet/system/fourier.py rename to libdmet/system/fourier.py diff --git a/src/libdmet/system/hamiltonian.py b/libdmet/system/hamiltonian.py similarity index 100% rename from src/libdmet/system/hamiltonian.py rename to libdmet/system/hamiltonian.py diff --git a/src/libdmet/system/integral.py b/libdmet/system/integral.py similarity index 100% rename from src/libdmet/system/integral.py rename to libdmet/system/integral.py diff --git a/src/libdmet/system/lattice.py b/libdmet/system/lattice.py similarity index 100% rename from src/libdmet/system/lattice.py rename to libdmet/system/lattice.py diff --git a/src/libdmet/system/molecule.py b/libdmet/system/molecule.py similarity index 100% rename from src/libdmet/system/molecule.py rename to libdmet/system/molecule.py diff --git a/src/libdmet/system/test/.test_hamiltonian.py.swp b/libdmet/system/test/.test_hamiltonian.py.swp similarity index 100% rename from src/libdmet/system/test/.test_hamiltonian.py.swp rename to libdmet/system/test/.test_hamiltonian.py.swp diff --git a/src/libdmet/system/test/DMETDUMP b/libdmet/system/test/DMETDUMP similarity index 100% rename from src/libdmet/system/test/DMETDUMP rename to libdmet/system/test/DMETDUMP diff --git a/src/libdmet/system/test/HUBDUMP b/libdmet/system/test/HUBDUMP similarity index 100% rename from src/libdmet/system/test/HUBDUMP rename to libdmet/system/test/HUBDUMP diff --git a/src/libdmet/system/test/clean.sh b/libdmet/system/test/clean.sh similarity index 100% rename from src/libdmet/system/test/clean.sh rename to libdmet/system/test/clean.sh diff --git a/src/libdmet/system/test/test_fourier.py b/libdmet/system/test/test_fourier.py similarity index 100% rename from src/libdmet/system/test/test_fourier.py rename to libdmet/system/test/test_fourier.py diff --git a/src/libdmet/system/test/test_hamiltonian.py b/libdmet/system/test/test_hamiltonian.py similarity index 100% rename from src/libdmet/system/test/test_hamiltonian.py rename to libdmet/system/test/test_hamiltonian.py diff --git a/src/libdmet/system/test/test_integral.py b/libdmet/system/test/test_integral.py similarity index 100% rename from src/libdmet/system/test/test_integral.py rename to libdmet/system/test/test_integral.py diff --git a/src/libdmet/system/test/test_lattice.py b/libdmet/system/test/test_lattice.py similarity index 100% rename from src/libdmet/system/test/test_lattice.py rename to libdmet/system/test/test_lattice.py diff --git a/src/libdmet/system/test/test_super_exchange.py b/libdmet/system/test/test_super_exchange.py similarity index 100% rename from src/libdmet/system/test/test_super_exchange.py rename to libdmet/system/test/test_super_exchange.py diff --git a/src/libdmet/test/block.cmd b/libdmet/test/block.cmd similarity index 100% rename from src/libdmet/test/block.cmd rename to libdmet/test/block.cmd diff --git a/src/libdmet/test/clean.sh b/libdmet/test/clean.sh similarity index 100% rename from src/libdmet/test/clean.sh rename to libdmet/test/clean.sh diff --git a/src/libdmet/test/rdm1_imp_ref0 b/libdmet/test/rdm1_imp_ref0 similarity index 100% rename from src/libdmet/test/rdm1_imp_ref0 rename to libdmet/test/rdm1_imp_ref0 diff --git a/src/libdmet/test/test_1H_imp.py b/libdmet/test/test_1H_imp.py similarity index 100% rename from src/libdmet/test/test_1H_imp.py rename to libdmet/test/test_1H_imp.py diff --git a/src/libdmet/test/test_E1_from_glob.py b/libdmet/test/test_E1_from_glob.py similarity index 100% rename from src/libdmet/test/test_E1_from_glob.py rename to libdmet/test/test_E1_from_glob.py diff --git a/src/libdmet/test/test_bcc_solver.py b/libdmet/test/test_bcc_solver.py similarity index 100% rename from src/libdmet/test/test_bcc_solver.py rename to libdmet/test/test_bcc_solver.py diff --git a/src/libdmet/test/test_cc_solver.py b/libdmet/test/test_cc_solver.py similarity index 100% rename from src/libdmet/test/test_cc_solver.py rename to libdmet/test/test_cc_solver.py diff --git a/src/libdmet/test/test_csc.py b/libdmet/test/test_csc.py similarity index 100% rename from src/libdmet/test/test_csc.py rename to libdmet/test/test_csc.py diff --git a/src/libdmet/test/test_det.py b/libdmet/test/test_det.py similarity index 100% rename from src/libdmet/test/test_det.py rename to libdmet/test/test_det.py diff --git a/src/libdmet/test/test_dft+dmet.py b/libdmet/test/test_dft+dmet.py similarity index 100% rename from src/libdmet/test/test_dft+dmet.py rename to libdmet/test/test_dft+dmet.py diff --git a/src/libdmet/test/test_fit_active_space.py b/libdmet/test/test_fit_active_space.py similarity index 100% rename from src/libdmet/test/test_fit_active_space.py rename to libdmet/test/test_fit_active_space.py diff --git a/src/libdmet/test/test_gso_hchain_int_bath.py b/libdmet/test/test_gso_hchain_int_bath.py similarity index 100% rename from src/libdmet/test/test_gso_hchain_int_bath.py rename to libdmet/test/test_gso_hchain_int_bath.py diff --git a/src/libdmet/test/test_gso_hchain_int_bath_uhf.py b/libdmet/test/test_gso_hchain_int_bath_uhf.py similarity index 100% rename from src/libdmet/test/test_gso_hchain_int_bath_uhf.py rename to libdmet/test/test_gso_hchain_int_bath_uhf.py diff --git a/src/libdmet/test/test_gso_hchain_int_bath_uks.py b/libdmet/test/test_gso_hchain_int_bath_uks.py similarity index 100% rename from src/libdmet/test/test_gso_hchain_int_bath_uks.py rename to libdmet/test/test_gso_hchain_int_bath_uks.py diff --git a/src/libdmet/test/test_half_imp.py b/libdmet/test/test_half_imp.py similarity index 100% rename from src/libdmet/test/test_half_imp.py rename to libdmet/test/test_half_imp.py diff --git a/src/libdmet/test/test_hub1d_ib.py b/libdmet/test/test_hub1d_ib.py similarity index 100% rename from src/libdmet/test/test_hub1d_ib.py rename to libdmet/test/test_hub1d_ib.py diff --git a/src/libdmet/test/test_hub1d_nib.py b/libdmet/test/test_hub1d_nib.py similarity index 100% rename from src/libdmet/test/test_hub1d_nib.py rename to libdmet/test/test_hub1d_nib.py diff --git a/src/libdmet/test/test_hub2d_ib.py b/libdmet/test/test_hub2d_ib.py similarity index 100% rename from src/libdmet/test/test_hub2d_ib.py rename to libdmet/test/test_hub2d_ib.py diff --git a/src/libdmet/test/test_hub2d_nib.py b/libdmet/test/test_hub2d_nib.py similarity index 100% rename from src/libdmet/test/test_hub2d_nib.py rename to libdmet/test/test_hub2d_nib.py diff --git a/src/libdmet/test/test_hub2dbcs_nib.py b/libdmet/test/test_hub2dbcs_nib.py similarity index 100% rename from src/libdmet/test/test_hub2dbcs_nib.py rename to libdmet/test/test_hub2dbcs_nib.py diff --git a/src/libdmet/test/test_idem_fit.py b/libdmet/test/test_idem_fit.py similarity index 100% rename from src/libdmet/test/test_idem_fit.py rename to libdmet/test/test_idem_fit.py diff --git a/src/libdmet/test/test_imp_idx.py b/libdmet/test/test_imp_idx.py similarity index 100% rename from src/libdmet/test/test_imp_idx.py rename to libdmet/test/test_imp_idx.py diff --git a/src/libdmet/test/test_mfd.py b/libdmet/test/test_mfd.py similarity index 100% rename from src/libdmet/test/test_mfd.py rename to libdmet/test/test_mfd.py diff --git a/src/libdmet/test/test_mfd_fft.py b/libdmet/test/test_mfd_fft.py similarity index 100% rename from src/libdmet/test/test_mfd_fft.py rename to libdmet/test/test_mfd_fft.py diff --git a/src/libdmet/test/test_mfd_uhf.py b/libdmet/test/test_mfd_uhf.py similarity index 100% rename from src/libdmet/test/test_mfd_uhf.py rename to libdmet/test/test_mfd_uhf.py diff --git a/src/libdmet/test/test_non_int_bath.py b/libdmet/test/test_non_int_bath.py similarity index 100% rename from src/libdmet/test/test_non_int_bath.py rename to libdmet/test/test_non_int_bath.py diff --git a/src/libdmet/test/test_non_int_bath_uhf.py b/libdmet/test/test_non_int_bath_uhf.py similarity index 100% rename from src/libdmet/test/test_non_int_bath_uhf.py rename to libdmet/test/test_non_int_bath_uhf.py diff --git a/src/libdmet/test/test_pdmet.py b/libdmet/test/test_pdmet.py similarity index 100% rename from src/libdmet/test/test_pdmet.py rename to libdmet/test/test_pdmet.py diff --git a/src/libdmet/test/test_self_consistency.py b/libdmet/test/test_self_consistency.py similarity index 100% rename from src/libdmet/test/test_self_consistency.py rename to libdmet/test/test_self_consistency.py diff --git a/src/libdmet/test/test_spinless_model.py b/libdmet/test/test_spinless_model.py similarity index 100% rename from src/libdmet/test/test_spinless_model.py rename to libdmet/test/test_spinless_model.py diff --git a/src/libdmet/test/test_spinless_mol.py b/libdmet/test/test_spinless_mol.py similarity index 100% rename from src/libdmet/test/test_spinless_mol.py rename to libdmet/test/test_spinless_mol.py diff --git a/src/libdmet/test/test_spinless_nib.py b/libdmet/test/test_spinless_nib.py similarity index 100% rename from src/libdmet/test/test_spinless_nib.py rename to libdmet/test/test_spinless_nib.py diff --git a/src/libdmet/test/test_ucc_solver.py b/libdmet/test/test_ucc_solver.py similarity index 100% rename from src/libdmet/test/test_ucc_solver.py rename to libdmet/test/test_ucc_solver.py diff --git a/src/libdmet/test/test_vcor_nonlocal.py b/libdmet/test/test_vcor_nonlocal.py similarity index 100% rename from src/libdmet/test/test_vcor_nonlocal.py rename to libdmet/test/test_vcor_nonlocal.py diff --git a/src/libdmet/utils/__init__.py b/libdmet/utils/__init__.py similarity index 100% rename from src/libdmet/utils/__init__.py rename to libdmet/utils/__init__.py diff --git a/src/libdmet/utils/cholesky.py b/libdmet/utils/cholesky.py similarity index 100% rename from src/libdmet/utils/cholesky.py rename to libdmet/utils/cholesky.py diff --git a/src/libdmet/utils/cubegen.py b/libdmet/utils/cubegen.py similarity index 100% rename from src/libdmet/utils/cubegen.py rename to libdmet/utils/cubegen.py diff --git a/src/libdmet/utils/dca_transform.py b/libdmet/utils/dca_transform.py similarity index 100% rename from src/libdmet/utils/dca_transform.py rename to libdmet/utils/dca_transform.py diff --git a/src/libdmet/utils/extrapolate_M.py b/libdmet/utils/extrapolate_M.py similarity index 100% rename from src/libdmet/utils/extrapolate_M.py rename to libdmet/utils/extrapolate_M.py diff --git a/src/libdmet/utils/get_order_param.py b/libdmet/utils/get_order_param.py similarity index 100% rename from src/libdmet/utils/get_order_param.py rename to libdmet/utils/get_order_param.py diff --git a/src/libdmet/utils/iotools.py b/libdmet/utils/iotools.py similarity index 100% rename from src/libdmet/utils/iotools.py rename to libdmet/utils/iotools.py diff --git a/src/libdmet/utils/lattice_plot.py b/libdmet/utils/lattice_plot.py similarity index 100% rename from src/libdmet/utils/lattice_plot.py rename to libdmet/utils/lattice_plot.py diff --git a/src/libdmet/utils/logger.py b/libdmet/utils/logger.py similarity index 100% rename from src/libdmet/utils/logger.py rename to libdmet/utils/logger.py diff --git a/src/libdmet/utils/misc.py b/libdmet/utils/misc.py similarity index 100% rename from src/libdmet/utils/misc.py rename to libdmet/utils/misc.py diff --git a/src/libdmet/utils/plot.py b/libdmet/utils/plot.py similarity index 100% rename from src/libdmet/utils/plot.py rename to libdmet/utils/plot.py diff --git a/src/libdmet/utils/test/CuO2_2x2 b/libdmet/utils/test/CuO2_2x2 similarity index 100% rename from src/libdmet/utils/test/CuO2_2x2 rename to libdmet/utils/test/CuO2_2x2 diff --git a/src/libdmet/utils/test/CuO2_PM b/libdmet/utils/test/CuO2_PM similarity index 100% rename from src/libdmet/utils/test/CuO2_PM rename to libdmet/utils/test/CuO2_PM diff --git a/src/libdmet/utils/test/GRho_3band b/libdmet/utils/test/GRho_3band similarity index 100% rename from src/libdmet/utils/test/GRho_3band rename to libdmet/utils/test/GRho_3band diff --git a/src/libdmet/utils/test/HBCO.pos b/libdmet/utils/test/HBCO.pos similarity index 100% rename from src/libdmet/utils/test/HBCO.pos rename to libdmet/utils/test/HBCO.pos diff --git a/src/libdmet/utils/test/clean.sh b/libdmet/utils/test/clean.sh similarity index 100% rename from src/libdmet/utils/test/clean.sh rename to libdmet/utils/test/clean.sh diff --git a/src/libdmet/utils/test/rho_3band b/libdmet/utils/test/rho_3band similarity index 100% rename from src/libdmet/utils/test/rho_3band rename to libdmet/utils/test/rho_3band diff --git a/src/libdmet/utils/test/test_cholesky.py b/libdmet/utils/test/test_cholesky.py similarity index 100% rename from src/libdmet/utils/test/test_cholesky.py rename to libdmet/utils/test/test_cholesky.py diff --git a/src/libdmet/utils/test/test_dca.py b/libdmet/utils/test/test_dca.py similarity index 100% rename from src/libdmet/utils/test/test_dca.py rename to libdmet/utils/test/test_dca.py diff --git a/src/libdmet/utils/test/test_get_order_param.py b/libdmet/utils/test/test_get_order_param.py similarity index 100% rename from src/libdmet/utils/test/test_get_order_param.py rename to libdmet/utils/test/test_get_order_param.py diff --git a/src/libdmet/utils/test/test_iotools.py b/libdmet/utils/test/test_iotools.py similarity index 100% rename from src/libdmet/utils/test/test_iotools.py rename to libdmet/utils/test/test_iotools.py diff --git a/src/libdmet/utils/test/test_lattice_plot.py b/libdmet/utils/test/test_lattice_plot.py similarity index 100% rename from src/libdmet/utils/test/test_lattice_plot.py rename to libdmet/utils/test/test_lattice_plot.py diff --git a/src/libdmet/utils/test/test_logger.py b/libdmet/utils/test/test_logger.py similarity index 100% rename from src/libdmet/utils/test/test_logger.py rename to libdmet/utils/test/test_logger.py diff --git a/src/libdmet/utils/test/test_misc.py b/libdmet/utils/test/test_misc.py similarity index 100% rename from src/libdmet/utils/test/test_misc.py rename to libdmet/utils/test/test_misc.py diff --git a/src/libdmet/utils/test/test_plot.py b/libdmet/utils/test/test_plot.py similarity index 100% rename from src/libdmet/utils/test/test_plot.py rename to libdmet/utils/test/test_plot.py diff --git a/src/libdmet_solid/__init__.py b/libdmet_solid/__init__.py similarity index 100% rename from src/libdmet_solid/__init__.py rename to libdmet_solid/__init__.py From 1180be76f1de25062bced0e7ee61d488bff339a8 Mon Sep 17 00:00:00 2001 From: Oskar Weser Date: Sun, 3 Nov 2024 17:42:53 -0500 Subject: [PATCH 12/13] made it work with flat_layout --- pyproject.toml | 7 +++++++ 1 file changed, 7 insertions(+) diff --git a/pyproject.toml b/pyproject.toml index 68c64fc..31e3d88 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -3,6 +3,13 @@ build-backend = "setuptools.build_meta" +[tool.setuptools.packages.find] + where = ["."] + include = ["libdmet*"] + exclude = [] + namespaces = false + + [project] name = "libdmet" version = "0.5" From 0dc1b4e9b0842ead11aa09331e18c28bda590053 Mon Sep 17 00:00:00 2001 From: Oskar Weser Date: Sun, 3 Nov 2024 17:45:11 -0500 Subject: [PATCH 13/13] also explicitly expose settings --- libdmet/__init__.py | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/libdmet/__init__.py b/libdmet/__init__.py index 858fb3b..055efd4 100644 --- a/libdmet/__init__.py +++ b/libdmet/__init__.py @@ -6,6 +6,7 @@ A periodic DMET library for lattice model and realistic solid. """ % (__version__) +import libdmet.settings import libdmet.basis_transform import libdmet.dmet import libdmet.integral @@ -15,4 +16,4 @@ import libdmet.system import libdmet.utils -__all__ = ["basis_transform", "dmet", "integral", "lo", "routine", "solver", "system", "utils"] \ No newline at end of file +__all__ = ["settings", "basis_transform", "dmet", "integral", "lo", "routine", "solver", "system", "utils"]