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converter update

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This commit is contained in:
Kevin Gasperich 2023-10-03 12:36:15 -05:00
parent 3c1951b4e2
commit 016494e4d8
1 changed files with 16 additions and 8 deletions
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24
bin/qp_convert_h5_to_ezfio
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@ -305,6 +305,7 @@ def convert_kpts_cd(filename,qph5path,qmcpack=True,is_ao=True):
NMOPerKP = qph5['Hamiltonian/NMOPerKP'][()]
_, _, kpt_num, orb_num, elec_alpha_num_tot, elec_beta_num_tot, _, nchol_maybe = ham_dims
nuclear_repulsion = qph5['Hamiltonian/Energies'][0]
#for now, all kpts must have same number of MOs
for nmoi in NMOPerKP:
if nmoi != NMOPerKP[0]:
@ -334,10 +335,17 @@ def convert_kpts_cd(filename,qph5path,qmcpack=True,is_ao=True):
ezfio.set_nuclei_kpt_num(kpt_num)
kpt_pair_num = (kpt_num*kpt_num + kpt_num)//2
ezfio.set_nuclei_kpt_pair_num(kpt_pair_num)
# don't multiply nuclei by kpt_num
# work in k-space, not in equivalent supercell
#nucl_num_per_kpt = nucl_num
#ezfio.set_nuclei_nucl_num(nucl_num_per_kpt)
ezfio.set_nuclei_io_nuclear_repulsion('Read')
ezfio.set_nuclei_nuclear_repulsion(nuclear_repulsion)
#ezfio.set_nuclei_madelung_constant(madconst)
# these are totals (kpt_num * num_per_kpt)
# need to change if we want to truncate orbital space within pyscf
#if is_ao:
@ -406,15 +414,15 @@ def convert_kpts_cd(filename,qph5path,qmcpack=True,is_ao=True):
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)
try:
#TODO: ensure pseudo is included in nuc-elec term?
hcore_ao_reim = np.zeros((kpt_num,ao_num_per_kpt,ao_num_per_kpt,2),dtype=np.float64)
if 'Hamiltonian/H1_kin_kp0' in qph5:
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}'][()]
kin_ao_reim[i] = qph5[f'Hamiltonian/H1_kin_kp{i}'][()]
#if 'Hamiltonian/H1_kp0' in qph5:
for i in range(kpt_num):
hcore_ao_reim[i] = qph5[f'Hamiltonian/H1_kp{i}'][()]
ne_ao_reim = hcore_ao_reim - kin_ao_reim
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)