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allow separate 1e contributions

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This commit is contained in:
Kevin Gasperich 2022-12-06 11:54:22 -05:00
parent ce4a8e7ec3
commit 6e88e6237a
1 changed files with 10 additions and 5 deletions
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15
bin/qp_convert_h5_to_ezfio
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@ -402,13 +402,18 @@ def convert_kpts_cd(filename,qph5path,qmcpack=True,is_ao=True):
##########################################
with h5py.File(qph5path,'r') as qph5:
# we don't have separate kinetic, nuc-elec, pseudo 1e ints, so just combine in nuc-elec and set rest to zero
mono_ints_tot = np.zeros((kpt_num,ao_num_per_kpt,ao_num_per_kpt,2),dtype=np.float64)
for i in range(kpt_num):
mono_ints_tot[i] = qph5[f'Hamiltonian/H1_kp{i}'][()]
ovlp_ao_reim = make_reim_identity_kblocks(kpt_num,ao_num_per_kpt,ao_num_per_kpt)
ne_ao_reim = np.zeros((kpt_num,ao_num_per_kpt,ao_num_per_kpt,2),dtype=np.float64)
kin_ao_reim = np.zeros((kpt_num,ao_num_per_kpt,ao_num_per_kpt,2),dtype=np.float64)
ne_ao_reim = mono_ints_tot
try:
#TODO: ensure pseudo is included in nuc-elec term?
for i in range(kpt_num):
ne_ao_reim[i] = qph5[f'Hamiltonian/H1_nuc_kp{i}'][()]
kin_ao_reim[i] = qph5[f'Hamiltonian/H1_kinetic_kp{i}'][()]
except KeyError:
# QE/pyscf doesn't have separate kinetic, nuc-elec, pseudo 1e ints, so just combine in nuc-elec and set rest to zero
for i in range(kpt_num):
ne_ao_reim[i] = qph5[f'Hamiltonian/H1_kp{i}'][()]
ezfio.set_ao_one_e_ints_ao_integrals_kinetic_kpts(kin_ao_reim)
ezfio.set_ao_one_e_ints_ao_integrals_overlap_kpts(ovlp_ao_reim)