diff --git a/example/kbe_polyacetylene.py b/example/kbe_polyacetylene.py index 77d9a37d..22f0f613 100644 --- a/example/kbe_polyacetylene.py +++ b/example/kbe_polyacetylene.py @@ -5,7 +5,7 @@ import numpy as np from pyscf.pbc import df, gto, scf -from quemb.kbe import BE, FragPart +from quemb.kbe import BE, fragpart kpt = [1, 1, 3] cell = gto.Cell() @@ -48,7 +48,7 @@ kpoint_energy = kmf.kernel() # Define fragment in the supercell -kfrag = FragPart(be_type="be2", mol=cell, kpt=kpt, frozen_core=True) +kfrag = fragpart(be_type="be2", mol=cell, kpt=kpt, frozen_core=True) # Initialize BE mykbe = BE(kmf, kfrag, kpts=kpts) diff --git a/example/molbe_dmrg_block2.py b/example/molbe_dmrg_block2.py index e3e329ab..d1e99e32 100644 --- a/example/molbe_dmrg_block2.py +++ b/example/molbe_dmrg_block2.py @@ -6,7 +6,7 @@ import numpy as np from pyscf import cc, fci, gto, scf -from quemb.molbe import BE, FragPart +from quemb.molbe import BE, fragpart from quemb.molbe.solver import DMRG_ArgsUser # We'll consider the dissociation curve for a 1D chain of 8 H-atoms: @@ -42,7 +42,7 @@ # any clear advantage to using any one scheme over another, # the Pipek-Mezey scheme continues to be the most popular. With # BE-DMRG, localization takes place prior to fragmentation: - fobj = FragPart(be_type="be1", mol=mol) + fobj = fragpart(be_type="be1", mol=mol) mybe = BE( mf, fobj, @@ -88,7 +88,7 @@ mol.charge = 0 mol.spin = 0 mol.build() -fobj = FragPart(be_type="be2", mol=mol) +fobj = fragpart(be_type="be2", mol=mol) mybe = BE(mf, fobj, lo_method="pipek-mezey", pop_method="lowdin") # We automatically construct the fragment DMRG schedules based on user keywords. diff --git a/example/molbe_h8_chemical_potential.py b/example/molbe_h8_chemical_potential.py index bbd871a9..456f8016 100644 --- a/example/molbe_h8_chemical_potential.py +++ b/example/molbe_h8_chemical_potential.py @@ -3,7 +3,7 @@ from pyscf import fci, gto, scf -from quemb.molbe import BE, FragPart +from quemb.molbe import BE, fragpart # PySCF HF generated mol & mf (molecular desciption & HF object) mol = gto.M( @@ -33,7 +33,7 @@ # Perform BE calculations with different fragment schemes: # Define BE1 fragments -fobj = FragPart(be_type="be1", mol=mol) +fobj = fragpart(be_type="be1", mol=mol) # Initialize BE mybe = BE(mf, fobj) # Perform chemical potential optimization @@ -45,7 +45,7 @@ print(f"*** BE1 Correlation Energy Error (%) : {err_:>8.4f} %") # Define BE2 fragments -fobj = FragPart(be_type="be2", mol=mol) +fobj = fragpart(be_type="be2", mol=mol) mybe = BE(mf, fobj) mybe.optimize(solver="FCI", only_chem=True) @@ -55,7 +55,7 @@ print(f"*** BE2 Correlation Energy Error (%) : {err_:>8.4f} %") # Define BE3 fragments -fobj = FragPart(be_type="be3", mol=mol) +fobj = fragpart(be_type="be3", mol=mol) mybe = BE(mf, fobj) mybe.optimize(solver="FCI", only_chem=True) diff --git a/example/molbe_h8_density_matching.py b/example/molbe_h8_density_matching.py index 2a36f04b..a14414b7 100644 --- a/example/molbe_h8_density_matching.py +++ b/example/molbe_h8_density_matching.py @@ -3,7 +3,7 @@ from pyscf import fci, gto, scf -from quemb.molbe import BE, FragPart +from quemb.molbe import BE, fragpart # PySCF HF generated mol & mf (molecular desciption & HF object) mol = gto.M( @@ -33,7 +33,7 @@ # Perform BE calculations with different fragment schemes: # Define BE2 fragments -fobj = FragPart(be_type="be2", mol=mol) +fobj = fragpart(be_type="be2", mol=mol) mybe = BE(mf, fobj) mybe.optimize(solver="FCI") @@ -43,7 +43,7 @@ print(f"*** BE2 Correlation Energy Error (%) : {err_:>8.4f} %") # Define BE3 fragments -fobj = FragPart(be_type="be3", mol=mol) +fobj = fragpart(be_type="be3", mol=mol) mybe = BE(mf, fobj) mybe.optimize(solver="FCI") diff --git a/example/molbe_hexene_oneshot_uccsd.py b/example/molbe_hexene_oneshot_uccsd.py index d31b2c99..e4118617 100644 --- a/example/molbe_hexene_oneshot_uccsd.py +++ b/example/molbe_hexene_oneshot_uccsd.py @@ -4,7 +4,7 @@ from pyscf import gto, scf -from quemb.molbe import UBE, FragPart +from quemb.molbe import UBE, fragpart # Give path to structure xyz file structure = "data/hexene.xyz" @@ -25,7 +25,7 @@ nproc = 1 # Initialize fragments without frozen core approximation at BE2 level -fobj = FragPart(frag_type="autogen", be_type="be2", mol=mol, frozen_core=False) +fobj = fragpart(frag_type="autogen", be_type="be2", mol=mol, frozen_core=False) # Initialize UBE mybe = UBE(mf, fobj) diff --git a/example/molbe_io_fcidump.py b/example/molbe_io_fcidump.py index 2133802a..fccef15c 100644 --- a/example/molbe_io_fcidump.py +++ b/example/molbe_io_fcidump.py @@ -1,7 +1,7 @@ # Illustrates how fcidump file containing fragment hamiltonian # can be generated using be2fcidump -from quemb.molbe import BE, FragPart +from quemb.molbe import BE, fragpart from quemb.molbe.misc import be2fcidump, libint2pyscf from quemb.shared.config import settings @@ -15,7 +15,7 @@ mf.kernel() # Construct fragments for BE -fobj = FragPart(be_type="be2", mol=mol) +fobj = fragpart(be_type="be2", mol=mol) oct_be = BE(mf, fobj) # Write out fcidump file for each fragment diff --git a/example/molbe_octane.py b/example/molbe_octane.py index d1779042..eef4cf5b 100644 --- a/example/molbe_octane.py +++ b/example/molbe_octane.py @@ -2,7 +2,7 @@ from pyscf import cc, gto, scf -from quemb.molbe import BE, FragPart +from quemb.molbe import BE, fragpart # Perform pyscf HF calculation to get mol & mf objects mol = gto.M( @@ -50,7 +50,7 @@ print(f"*** CCSD Correlation Energy: {ccsd_ecorr:>14.8f} Ha", flush=True) # initialize fragments (use frozen core approximation) -fobj = FragPart(be_type="be2", mol=mol, frozen_core=True) +fobj = fragpart(be_type="be2", mol=mol, frozen_core=True) # Initialize BE mybe = BE(mf, fobj) diff --git a/example/molbe_octane_get_rdms.py b/example/molbe_octane_get_rdms.py index 9fd6e7bc..e1466c31 100644 --- a/example/molbe_octane_get_rdms.py +++ b/example/molbe_octane_get_rdms.py @@ -2,7 +2,7 @@ from pyscf import gto, scf -from quemb.molbe import BE, FragPart +from quemb.molbe import BE, fragpart # Perform pyscf HF calculation to get mol & mf objects mol = gto.M( @@ -44,7 +44,7 @@ mf.kernel() # initialize fragments (use frozen core approximation) -fobj = FragPart(be_type="be2", mol=mol, frozen_core=True) +fobj = fragpart(be_type="be2", mol=mol, frozen_core=True) # Initialize BE mybe = BE(mf, fobj) diff --git a/example/molbe_ppp.py b/example/molbe_ppp.py index ac0bd71d..55251ee3 100644 --- a/example/molbe_ppp.py +++ b/example/molbe_ppp.py @@ -2,7 +2,7 @@ from pyscf import gto, scf -from quemb.molbe import BE, FragPart +from quemb.molbe import BE, fragpart # Perform pyscf HF calculation to get mol & mf objects mol = gto.M( @@ -32,7 +32,7 @@ mf.kernel() # Define fragments; use IAO scheme with 'sto-3g' as the minimal basis set -fobj = FragPart(be_type="be2", mol=mol, iao_valence_basis="sto-3g", frozen_core=True) +fobj = fragpart(be_type="be2", mol=mol, iao_valence_basis="sto-3g", frozen_core=True) # Initialize BE mybe = BE(mf, fobj, lo_method="iao") diff --git a/src/quemb/kbe/__init__.py b/src/quemb/kbe/__init__.py index f925e103..e1e48e92 100644 --- a/src/quemb/kbe/__init__.py +++ b/src/quemb/kbe/__init__.py @@ -1,4 +1,4 @@ -from quemb.kbe.fragment import FragPart +from quemb.kbe.fragment import fragpart from quemb.kbe.pbe import BE -__all__ = ["FragPart", "BE"] +__all__ = ["fragpart", "BE"] diff --git a/src/quemb/kbe/fragment.py b/src/quemb/kbe/fragment.py index 9b620477..b27d7e0a 100644 --- a/src/quemb/kbe/fragment.py +++ b/src/quemb/kbe/fragment.py @@ -7,7 +7,7 @@ from quemb.shared.helper import copy_docstring -class FragPart: +class fragpart: def __init__( self, natom=0, diff --git a/src/quemb/kbe/pbe.py b/src/quemb/kbe/pbe.py index 23e31f2f..d08fed13 100644 --- a/src/quemb/kbe/pbe.py +++ b/src/quemb/kbe/pbe.py @@ -12,7 +12,7 @@ from pyscf.pbc import df, gto from pyscf.pbc.df.df_jk import _ewald_exxdiv_for_G0 -from quemb.kbe.fragment import FragPart +from quemb.kbe.fragment import fragpart from quemb.kbe.lo import Mixin_k_Localize from quemb.kbe.misc import print_energy, storePBE from quemb.kbe.pfrag import Frags @@ -51,7 +51,7 @@ class BE(Mixin_k_Localize): def __init__( self, mf: pbc.scf.hf.SCF, - fobj: FragPart, + fobj: fragpart, eri_file: PathLike = "eri_file.h5", lo_method: str = "lowdin", compute_hf: bool = True, diff --git a/src/quemb/molbe/__init__.py b/src/quemb/molbe/__init__.py index 7da7c018..ffe6c654 100644 --- a/src/quemb/molbe/__init__.py +++ b/src/quemb/molbe/__init__.py @@ -1,5 +1,5 @@ -from quemb.molbe.fragment import FragPart +from quemb.molbe.fragment import fragpart from quemb.molbe.mbe import BE from quemb.molbe.ube import UBE -__all__ = ["FragPart", "BE", "UBE"] +__all__ = ["fragpart", "BE", "UBE"] diff --git a/src/quemb/molbe/fragment.py b/src/quemb/molbe/fragment.py index 55b3bc43..c6b05c97 100644 --- a/src/quemb/molbe/fragment.py +++ b/src/quemb/molbe/fragment.py @@ -7,7 +7,7 @@ from quemb.shared.helper import copy_docstring -class FragPart: +class fragpart: """Fragment/partitioning definition Interfaces two main fragmentation functions (autogen & chain) in MolBE. It defines diff --git a/src/quemb/molbe/mbe.py b/src/quemb/molbe/mbe.py index f4a19dda..520d3ba6 100644 --- a/src/quemb/molbe/mbe.py +++ b/src/quemb/molbe/mbe.py @@ -10,7 +10,7 @@ from quemb.molbe.be_parallel import be_func_parallel from quemb.molbe.eri_onthefly import integral_direct_DF -from quemb.molbe.fragment import FragPart +from quemb.molbe.fragment import fragpart from quemb.molbe.lo import MixinLocalize from quemb.molbe.misc import print_energy_cumulant, print_energy_noncumulant from quemb.molbe.opt import BEOPT @@ -67,7 +67,7 @@ class BE(MixinLocalize): def __init__( self, mf: scf.hf.SCF, - fobj: FragPart, + fobj: fragpart, eri_file: PathLike = "eri_file.h5", lo_method: str = "lowdin", pop_method: str | None = None, diff --git a/src/quemb/molbe/misc.py b/src/quemb/molbe/misc.py index 0617a2f0..aad0eefc 100644 --- a/src/quemb/molbe/misc.py +++ b/src/quemb/molbe/misc.py @@ -9,7 +9,7 @@ from pyscf.lib import chkfile from pyscf.tools import fcidump -from quemb.molbe.fragment import FragPart +from quemb.molbe.fragment import fragpart def libint2pyscf( @@ -438,7 +438,7 @@ def be2puffin( # Finished initial reference HF: now, fragmentation step - fobj = FragPart( + fobj = fragpart( be_type=be_type, frag_type="autogen", mol=mol, frozen_core=frozen_core ) time_post_fragpart = time.time() diff --git a/src/quemb/molbe/ube.py b/src/quemb/molbe/ube.py index 893149c9..5fd3153b 100644 --- a/src/quemb/molbe/ube.py +++ b/src/quemb/molbe/ube.py @@ -20,7 +20,7 @@ from pyscf.scf.uhf import UHF from quemb.molbe.be_parallel import be_func_parallel_u -from quemb.molbe.fragment import FragPart +from quemb.molbe.fragment import fragpart from quemb.molbe.mbe import BE from quemb.molbe.pfrag import Frags from quemb.molbe.solver import be_func_u @@ -33,7 +33,7 @@ class UBE(BE): # 🍠 def __init__( self, mf: UHF, - fobj: FragPart, + fobj: fragpart, scratch_dir: WorkDir | None = None, eri_file: PathLike = "eri_file.h5", lo_method: PathLike = "lowdin", diff --git a/tests/chem_dm_kBE_test.py b/tests/chem_dm_kBE_test.py index 9a00741f..9f720de1 100644 --- a/tests/chem_dm_kBE_test.py +++ b/tests/chem_dm_kBE_test.py @@ -11,7 +11,7 @@ from numpy import eye from pyscf.pbc import df, gto, scf -from quemb.kbe import BE, FragPart +from quemb.kbe import BE, fragpart try: import libdmet @@ -98,7 +98,7 @@ def periodic_test( kmf.conv_tol = 1e-12 kmf.kernel() - kfrag = FragPart( + kfrag = fragpart( be_type=be_type, mol=cell, frag_type=frag_type, kpt=kpt, frozen_core=True ) mykbe = BE(kmf, kfrag, kpts=kpts) diff --git a/tests/chempot_molBE_test.py b/tests/chempot_molBE_test.py index 6a28fe94..79a1ba7c 100644 --- a/tests/chempot_molBE_test.py +++ b/tests/chempot_molBE_test.py @@ -10,7 +10,7 @@ from pyscf import gto, scf -from quemb.molbe import BE, FragPart +from quemb.molbe import BE, fragpart class TestBE_restricted(unittest.TestCase): @@ -52,7 +52,7 @@ def molecular_restricted_test( ): mf = scf.RHF(mol) mf.kernel() - fobj = FragPart(frag_type=frag_type, be_type=be_type, mol=mol) + fobj = fragpart(frag_type=frag_type, be_type=be_type, mol=mol) mybe = BE(mf, fobj) mybe.optimize(solver="CCSD", method="QN", only_chem=only_chem) self.assertAlmostEqual( diff --git a/tests/dm_molBE_test.py b/tests/dm_molBE_test.py index 6d81a51b..b5ee2e11 100644 --- a/tests/dm_molBE_test.py +++ b/tests/dm_molBE_test.py @@ -9,7 +9,7 @@ from pyscf import gto, scf -from quemb.molbe import BE, FragPart +from quemb.molbe import BE, fragpart class TestBE_restricted(unittest.TestCase): @@ -31,7 +31,7 @@ def molecular_QN_test( mf = scf.RHF(mol) mf.max_cycle = 100 mf.kernel() - fobj = FragPart(frag_type=frag_type, be_type=be_type, mol=mol) + fobj = fragpart(frag_type=frag_type, be_type=be_type, mol=mol) mybe1 = BE(mf, fobj) mybe1.optimize( solver="CCSD", method="QN", trust_region=False, only_chem=only_chem diff --git a/tests/dmrg_molBE_test.py b/tests/dmrg_molBE_test.py index 351c4ca2..11020e32 100644 --- a/tests/dmrg_molBE_test.py +++ b/tests/dmrg_molBE_test.py @@ -9,7 +9,7 @@ from pyscf import gto, scf -from quemb.molbe import BE, FragPart +from quemb.molbe import BE, fragpart try: from pyscf import dmrgscf @@ -39,7 +39,7 @@ def molecular_DMRG_test( with tempfile.TemporaryDirectory() as tmp: mf = scf.RHF(mol) mf.kernel() - fobj = FragPart(frag_type=frag_type, be_type=be_type, mol=mol) + fobj = fragpart(frag_type=frag_type, be_type=be_type, mol=mol) mybe = BE(mf, fobj, lo_method="pipek", pop_method="lowdin") mybe.oneshot( solver="block2", diff --git a/tests/eri_onthefly_test.py b/tests/eri_onthefly_test.py index 4dcb8623..5c09d25e 100644 --- a/tests/eri_onthefly_test.py +++ b/tests/eri_onthefly_test.py @@ -10,7 +10,7 @@ from pyscf import gto, scf -from quemb.molbe import BE, FragPart +from quemb.molbe import BE, fragpart class TestDF_ontheflyERI(unittest.TestCase): @@ -29,7 +29,7 @@ def test_octane_BE2(self): mf = scf.RHF(mol) mf.direct_scf = True mf.kernel() - fobj = FragPart(frag_type="autogen", be_type="be2", mol=mol) + fobj = fragpart(frag_type="autogen", be_type="be2", mol=mol) mybe = BE(mf, fobj, integral_direct_DF=True) self.assertAlmostEqual( mybe.ebe_hf, diff --git a/tests/fragmentation_test.py b/tests/fragmentation_test.py index f9056e77..a5f31962 100644 --- a/tests/fragmentation_test.py +++ b/tests/fragmentation_test.py @@ -9,7 +9,7 @@ from pyscf import gto, scf -from quemb.molbe import BE, FragPart +from quemb.molbe import BE, fragpart class TestBE_Fragmentation(unittest.TestCase): @@ -1377,7 +1377,7 @@ def run_energies_test( ): Es = {"target": target} for frag_type in ["autogen", "graphgen"]: - fobj = FragPart(frag_type=frag_type, be_type=be_type, mol=mf.mol) + fobj = fragpart(frag_type=frag_type, be_type=be_type, mol=mf.mol) mbe = BE(mf, fobj) mbe.oneshot(solver="CCSD") Es.update({frag_type: mbe.ebe_tot}) @@ -1403,7 +1403,7 @@ def run_indices_test( frag_type, target, ): - fobj = FragPart(frag_type=frag_type, be_type=be_type, mol=mf.mol) + fobj = fragpart(frag_type=frag_type, be_type=be_type, mol=mf.mol) try: assert fobj.fsites == target["fsites"] assert fobj.edge == target["edge"] diff --git a/tests/hf-in-hf_BE_test.py b/tests/hf-in-hf_BE_test.py index a5d6881c..3b08b053 100644 --- a/tests/hf-in-hf_BE_test.py +++ b/tests/hf-in-hf_BE_test.py @@ -10,7 +10,7 @@ from pyscf import gto, scf -from quemb.molbe import BE, FragPart +from quemb.molbe import BE, fragpart class TestHFinHF_restricted(unittest.TestCase): @@ -53,7 +53,7 @@ def test_octane_sto3g_ben(self): def molecular_restricted_test(self, mol, be_type, test_name, delta=1e-5): mf = scf.RHF(mol) mf.kernel() - fobj = FragPart(frag_type="autogen", be_type=be_type, mol=mol) + fobj = fragpart(frag_type="autogen", be_type=be_type, mol=mol) mybe = BE(mf, fobj) self.assertAlmostEqual( mybe.ebe_hf, diff --git a/tests/kbe_polyacetylene_test.py b/tests/kbe_polyacetylene_test.py index ba40c630..d3faa992 100644 --- a/tests/kbe_polyacetylene_test.py +++ b/tests/kbe_polyacetylene_test.py @@ -5,7 +5,7 @@ import numpy as np from pyscf.pbc import df, gto, scf -from quemb.kbe import BE, FragPart +from quemb.kbe import BE, fragpart def test_polyacetylene(): @@ -50,7 +50,7 @@ def test_polyacetylene(): kpoint_energy = kmf.kernel() # Define fragment in the supercell - kfrag = FragPart(be_type="be2", mol=cell, kpt=kpt, frozen_core=True) + kfrag = fragpart(be_type="be2", mol=cell, kpt=kpt, frozen_core=True) # Initialize BE mykbe = BE(kmf, kfrag, kpts=kpts) diff --git a/tests/molbe_h8_test.py b/tests/molbe_h8_test.py index 87f31d27..6e65a0cc 100644 --- a/tests/molbe_h8_test.py +++ b/tests/molbe_h8_test.py @@ -5,7 +5,7 @@ import numpy as np from pyscf import gto, scf -from quemb.molbe import BE, FragPart +from quemb.molbe import BE, fragpart def prepare_system(): @@ -32,7 +32,7 @@ def prepare_system(): def do_BE(mol, mf, be_type: str, only_chem: bool): - fobj = FragPart(be_type=be_type, mol=mol) + fobj = fragpart(be_type=be_type, mol=mol) mybe = BE(mf, fobj) mybe.optimize(solver="FCI", only_chem=only_chem) return mybe diff --git a/tests/molbe_io_fcidump_test.py b/tests/molbe_io_fcidump_test.py index 85cc75ac..ede232d2 100644 --- a/tests/molbe_io_fcidump_test.py +++ b/tests/molbe_io_fcidump_test.py @@ -11,7 +11,7 @@ from pyscf.lib.misc import with_omp_threads from pyscf.tools import fcidump -from quemb.molbe import BE, FragPart +from quemb.molbe import BE, fragpart from quemb.molbe.misc import be2fcidump, libint2pyscf @@ -31,7 +31,7 @@ def prepare_system() -> BE: mf.kernel() # Construct fragments for BE - fobj = FragPart(be_type="be2", mol=mol) + fobj = fragpart(be_type="be2", mol=mol) oct_be = BE(mf, fobj) return oct_be diff --git a/tests/molbe_octane_get_rdms_test.py b/tests/molbe_octane_get_rdms_test.py index 62b47919..2dde6db2 100644 --- a/tests/molbe_octane_get_rdms_test.py +++ b/tests/molbe_octane_get_rdms_test.py @@ -4,7 +4,7 @@ import numpy as np from pyscf import gto, scf -from quemb.molbe import BE, FragPart +from quemb.molbe import BE, fragpart # TODO: actually add meaningful tests for RDM elements, # energies etc. @@ -51,7 +51,7 @@ def test_rdm(): mf.kernel() # initialize fragments (use frozen core approximation) - fobj = FragPart(be_type="be2", mol=mol, frozen_core=True) + fobj = fragpart(be_type="be2", mol=mol, frozen_core=True) # Initialize BE mybe = BE(mf, fobj) diff --git a/tests/molbe_octane_test.py b/tests/molbe_octane_test.py index de77e62e..f3dd3482 100644 --- a/tests/molbe_octane_test.py +++ b/tests/molbe_octane_test.py @@ -8,7 +8,7 @@ import numpy as np from pyscf import gto, scf -from quemb.molbe import BE, FragPart +from quemb.molbe import BE, fragpart from quemb.shared.io import write_cube @@ -17,7 +17,7 @@ def test_octane_molbe() -> None: mol, mf = prepare_octane() # initialize fragments (without using frozen core approximation) - fobj = FragPart(be_type="be2", mol=mol, frozen_core=False) + fobj = fragpart(be_type="be2", mol=mol, frozen_core=False) # Initialize BE mybe = BE(mf, fobj) @@ -34,7 +34,7 @@ def test_cubegen() -> None: # Prepare octane molecule mol, mf = prepare_octane() # Build fragments - fobj = FragPart(be_type="be2", mol=mol, frozen_core=True) + fobj = fragpart(be_type="be2", mol=mol, frozen_core=True) # Run BE2 mybe = BE(mf, fobj) mybe.optimize(solver="CCSD", nproc=1, ompnum=1) diff --git a/tests/ube-oneshot_test.py b/tests/ube-oneshot_test.py index b3f622f4..1827c008 100644 --- a/tests/ube-oneshot_test.py +++ b/tests/ube-oneshot_test.py @@ -11,7 +11,7 @@ from pyscf import gto, scf -from quemb.molbe import UBE, FragPart +from quemb.molbe import UBE, fragpart class TestOneShot_Unrestricted(unittest.TestCase): @@ -107,7 +107,7 @@ def molecular_unrestricted_oneshot_test( ): mf = scf.UHF(mol) mf.kernel() - fobj = FragPart(frag_type="autogen", be_type=be_type, mol=mol, frozen_core=frz) + fobj = fragpart(frag_type="autogen", be_type=be_type, mol=mol, frozen_core=frz) mybe = UBE(mf, fobj) mybe.oneshot(solver="UCCSD", nproc=1) self.assertAlmostEqual(