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Start ao chol ints

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Shiv Upadhyay 2022-05-04 16:03:11 -04:00 committed by Kevin Gasperich
parent 3a7e30af73
commit 3f924903ab
1 changed files with 17 additions and 1 deletions
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18
bin/qp_convert_h5_to_ezfio
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@ -251,10 +251,26 @@ def convert_kpts_cd(filename,qph5path,qmcpack=True):
qph5[]
nchol_per_kpt = qph5['Hamiltonian']['NCholPerKP'][:]
nchol_per_kpt = nchol_per_kpt[nchol_per_kpt != 0]
nchol_per_kpt_max = max(nchol_per_kpt)
ezfio.set_chol_num(nchol_per_kpt)
ezfio.set_chol_num_max(max(nchol_per_kpt))
ezfio.set_chol_num_max(nchol_per_kpt_max)
if is_ao:
ao_num_per_kpt = ao_num//kpt_num
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)))
for i in len(nchol_per_kpt):
L = qph5['Hamiltonian']['KPFactorized'][f'L{i}'][:]
L.reshape(kpt_num, ao_num_per_kpt, ao_num_per_kpt, nchol_per_kpt[i], 2)
#(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_i][chol_idx][cmplx]
#(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#)
"""
df_num = qph5['ao_two_e_ints'].attrs['df_num']
ezfio.set_ao_two_e_ints_df_num(df_num)