mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-12-22 12:23:43 +01:00
adding chol_num info and function framework
This commit is contained in:
amandadumi
Kevin Gasperich
parent
618df9eed5
commit
3a7e30af73
1
.gitignore
vendored
1
.gitignore
vendored
@ -3,7 +3,6 @@ quantum_package_static.tar.gz
|
||||
build.ninja
|
||||
.ninja_log
|
||||
.ninja_deps
|
||||
bin/
|
||||
lib/
|
||||
config/qp_create_ninja.pickle
|
||||
src/*/.gitignore
|
||||
|
||||
@ -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)
|
||||
@ -662,7 +790,7 @@ if __name__ == '__main__':
|
||||
print("Using RMG and AFQMC h5")
|
||||
convert_kpts_cd(EZFIO_FILE,FILE,qmcpack)
|
||||
else:
|
||||
convert_kpts(EZFIO_FILE,FILE,qmcpack)
|
||||
convert_kpts(EZFIO_FILE,FILE,qmcpack)
|
||||
else:
|
||||
print("converting HDF5 to EZFIO for molecular system")
|
||||
convert_mol(EZFIO_FILE,FILE)
|
||||
|
||||
Loading…
Reference in New Issue
Block a user