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adding chol_num info and function framework

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This commit is contained in:
amandadumi 2022-05-04 15:14:04 -04:00 committed by Kevin Gasperich
parent 618df9eed5
commit 3a7e30af73
2 changed files with 129 additions and 2 deletions
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1
.gitignore vendored
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@ -3,7 +3,6 @@ quantum_package_static.tar.gz
build.ninja
.ninja_log
.ninja_deps
bin/
lib/
config/qp_create_ninja.pickle
src/*/.gitignore

128
bin/qp_convert_h5_to_ezfio
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@ -149,6 +149,134 @@ def convert_kpts_cd(filename,qph5path,qmcpack=True):
ezfio.set_nuclei_nucl_charge([0.]*nucl_num)
ezfio.set_nuclei_nucl_coord( [ [0.], [0.], [0.] ]*nucl_num )
ezfio.set_nuclei_nucl_label( ['He'] * nucl_num )
with h5py.File(qph5path,'r') as qph5:
kpt_num = qph5['Hamiltonian']['KPoints'].shape[0]
elec_alpha_num = qph5['Hamiltonian']['dims'][4]
elec_beta_num = qph5['Hamiltonian']['dims'][5]
orb_num = qph5['Hamiltonian']['dims'][3]
try:
is_ao = json.loads(qph5['metadata'][()].decode("utf-8").replace("'",'"'))['ortho_ao']
if is_ao:
ao_num = orb_num
elif is_ao ==False:
mo_num = orb_num
else:
raise ValueError('Problem with ortho_ao key in metadata')
except:
raise UnicodeDecodeError('metadata not correctly parsed from HDF5 file')
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)
# these are totals (kpt_num * num_per_kpt)
# need to change if we want to truncate orbital space within pyscf
ezfio.set_ao_basis_ao_num(ao_num)
ezfio.set_mo_basis_mo_num(mo_num)
ezfio.set_ao_basis_ao_num_per_kpt(ao_num//kpt_num)
ezfio.set_mo_basis_mo_num_per_kpt(mo_num//kpt_num)
ezfio.electrons_elec_alpha_num = elec_alpha_num
ezfio.electrons_elec_beta_num = elec_beta_num
##########################################
# #
# Basis #
# #
##########################################
#TODO
##########################################
# #
# MOCoeff #
# #
##########################################
#TODO
##########################################
# #
# Integrals Mono #
# #
##########################################
"""
with h5py.File(qph5path,'r') as qph5:
if is_ao:
kin_ao_reim=
ovlp_ao_reim=
ne_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)
ezfio.set_ao_one_e_ints_ao_integrals_n_e_kpts(ne_ao_reim)
ezfio.set_ao_one_e_ints_io_ao_integrals_kinetic('Read')
ezfio.set_ao_one_e_ints_io_ao_integrals_overlap('Read')
ezfio.set_ao_one_e_ints_io_ao_integrals_n_e('Read')
else:
kin_mo_reim=
ovlp_mo_reim=
ne_mo_reim=
ezfio.set_mo_one_e_ints_mo_integrals_kinetic_kpts(kin_mo_reim)
ezfio.set_mo_one_e_ints_mo_integrals_overlap_kpts(ovlp_mo_reim)
ezfio.set_mo_one_e_ints_mo_integrals_n_e_kpts(ne_mo_reim)
ezfio.set_mo_one_e_ints_io_mo_integrals_kinetic('Read')
ezfio.set_mo_one_e_ints_io_mo_integrals_overlap('Read')
ezfio.set_mo_one_e_ints_io_mo_integrals_n_e('Read')
"""
##########################################
# #
# k-points #
# #
##########################################
#TODO
with h5py.File(qph5path,'r') as qph5:
kconserv = qph5['nuclei/kconserv'][()].tolist()
ezfio.set_nuclei_kconserv(kconserv)
ezfio.set_nuclei_io_kconserv('Read')
# qktok2
# minuxk
# kpt_sparse_map
# unique_kpt_num
# io_kpt_symm
##########################################
# #
# Integrals Bi #
# #
##########################################
# should this be in ao_basis? ao_two_e_ints?
with h5py.File(qph5path,'r') as qph5:
qph5[]
nchol_per_kpt = qph5['Hamiltonian']['NCholPerKP'][:]
nchol_per_kpt = nchol_per_kpt[nchol_per_kpt != 0]
ezfio.set_chol_num(nchol_per_kpt)
ezfio.set_chol_num_max(max(nchol_per_kpt))
if is_ao:
ezfio.set_io_chol_ao_integrals('Read')
"""
df_num = qph5['ao_two_e_ints'].attrs['df_num']
ezfio.set_ao_two_e_ints_df_num(df_num)
if 'df_ao_integrals' in qph5['ao_two_e_ints'].keys():
dfao_reim=qph5['ao_two_e_ints/df_ao_integrals'][()].tolist()
ezfio.set_ao_two_e_ints_df_ao_integrals_complex(dfao_reim)
ezfio.set_ao_two_e_ints_io_df_ao_integrals('Read')
"""
else:
ezfio.set_io_chol_mo_integrals('Read')
"""
ezfio.set_io_chol_mo_integrals('Read')
df_num = qph5['ao_two_e_ints'].attrs['df_num']
ezfio.set_ao_two_e_ints_df_num(df_num)
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_io_df_mo_integrals('Read')
"""
return
def convert_kpts(filename,qph5path,qmcpack=True):
ezfio.set_file(filename)