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Reordering indicies AO chol integrals

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Shiv Upadhyay 2022-05-04 16:49:05 -04:00 committed by Kevin Gasperich
parent 3f924903ab
commit 4893703e9c
1 changed files with 11 additions and 3 deletions
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14
bin/qp_convert_h5_to_ezfio
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@ -257,18 +257,26 @@ def convert_kpts_cd(filename,qph5path,qmcpack=True):
if is_ao: if is_ao:
ao_num_per_kpt = ao_num//kpt_num ao_num_per_kpt = ao_num//kpt_num
ezfio.set_io_chol_ao_integrals('Read') ezfio.set_io_chol_ao_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))) #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): for i in len(nchol_per_kpt):
L = qph5['Hamiltonian']['KPFactorized'][f'L{i}'][:] L = qph5['Hamiltonian']['KPFactorized'][f'L{i}'][:]
L.reshape(kpt_num, ao_num_per_kpt, ao_num_per_kpt, nchol_per_kpt[i], 2) L.reshape(kpt_num, ao_num_per_kpt, ao_num_per_kpt, nchol_per_kpt[i], 2)
L = np.einsum("ijklm->ilkjm", A, B)
L_list.append(L)
#(6, 5184, 2) #(6, 5184, 2)
"""
for cmplx in range(2): for cmplx in range(2):
for ao_idx_i in range(ao_num_per_kpt): for ao_idx_i in range(ao_num_per_kpt):
for ao_idx_j 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 chol_idx in range(nchol_per_kpt[i]):
for kpt_idx in range(kpt_num): 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_i][chol_idx][cmplx] 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]
"""
ao_chol_two_e_ints = np.vstack(L_list)
ao_chol_two_e_ints = ao_chol_two_e_ints.transpose()
ezfio.set_chol_ao_integrals_complex(ao_chol_two_e_ints)
#(2,ao_basis.ao_num_per_kpt,ao_basis.ao_num_per_kpt,ao_two_e_ints.chol_num_max,nuclei.kpt_num,nuclei.unique_kpt_num#) #(2,ao_basis.ao_num_per_kpt,ao_basis.ao_num_per_kpt,ao_two_e_ints.chol_num_max,nuclei.kpt_num,nuclei.unique_kpt_num#)
""" """