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adding mo 2e ints

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amandadumi 2022-05-11 15:35:44 -04:00 committed by Kevin Gasperich
parent 4893703e9c
commit e63c95c9ed
1 changed files with 148 additions and 129 deletions
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29
bin/qp_convert_h5_to_ezfio
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@ -248,7 +248,6 @@ def convert_kpts_cd(filename,qph5path,qmcpack=True):
# should this be in ao_basis? ao_two_e_ints? # should this be in ao_basis? ao_two_e_ints?
with h5py.File(qph5path,'r') as qph5: with h5py.File(qph5path,'r') as qph5:
qph5[]
nchol_per_kpt = qph5['Hamiltonian']['NCholPerKP'][:] nchol_per_kpt = qph5['Hamiltonian']['NCholPerKP'][:]
nchol_per_kpt = nchol_per_kpt[nchol_per_kpt != 0] nchol_per_kpt = nchol_per_kpt[nchol_per_kpt != 0]
nchol_per_kpt_max = max(nchol_per_kpt) nchol_per_kpt_max = max(nchol_per_kpt)
@ -288,7 +287,6 @@ def convert_kpts_cd(filename,qph5path,qmcpack=True):
ezfio.set_ao_two_e_ints_io_df_ao_integrals('Read') ezfio.set_ao_two_e_ints_io_df_ao_integrals('Read')
""" """
else: else:
ezfio.set_io_chol_mo_integrals('Read')
""" """
ezfio.set_io_chol_mo_integrals('Read') ezfio.set_io_chol_mo_integrals('Read')
df_num = qph5['ao_two_e_ints'].attrs['df_num'] df_num = qph5['ao_two_e_ints'].attrs['df_num']
@ -296,8 +294,30 @@ def convert_kpts_cd(filename,qph5path,qmcpack=True):
dfmo_reim=qph5['mo_two_e_ints/df_mo_integrals'][()].tolist() dfmo_reim=qph5['mo_two_e_ints/df_mo_integrals'][()].tolist()
ezfio.set_mo_two_e_ints_df_mo_integrals_complex(dfmo_reim) ezfio.set_mo_two_e_ints_df_mo_integrals_complex(dfmo_reim)
ezfio.set_mo_two_e_ints_io_df_mo_integrals('Read') ezfio.set_mo_two_e_ints_io_df_mo_integrals('Read')
""" """
return mo_num_per_kpt = ao_num//kpt_num
ezfio.set_io_chol_mo_integrals('Read')
#ao_chol_two_e_ints = np.zeros((2, ao_num_per_kpt, ao_num_per_kpt, nchol_per_kpt_max, kpt_num, len(nchol_per_kpt)))
L_list = []
for i in len(nchol_per_kpt):
L = qph5['Hamiltonian']['KPFactorized'][f'L{i}'][:]
L.reshape(kpt_num, mo_num_per_kpt, mo_num_per_kpt, nchol_per_kpt[i], 2)
L = np.einsum("ijklm->ilkjm", A, B)
L_list.append(L)
#(6, 5184, 2)
"""
for cmplx in range(2):
for ao_idx_i in range(ao_num_per_kpt):
for ao_idx_j in range(ao_num_per_kpt):
for chol_idx in range(nchol_per_kpt[i]):
for kpt_idx in range(kpt_num):
ao_chol_two_e_ints[cmplx][ao_idx_i][ao_idx_j][chol_idx][kpt_idx][i] = L[kpt_idx][ao_idx_i][ao_idx_j][chol_idx][cmplx]
"""
mo_chol_two_e_ints = np.vstack(L_list)
mo_chol_two_e_ints = mo_chol_two_e_ints.transpose()
ezfio.set_chol_mo_integrals_complex(mo_chol_two_e_ints)
return
@ -827,4 +847,3 @@ if __name__ == '__main__':
# #
#to be sure your MOs will be orthogonal, which is not the case when #to be sure your MOs will be orthogonal, which is not the case when
#the MOs are read from output files (not enough precision in output).""") #the MOs are read from output files (not enough precision in output).""")