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adding mo 2e ints

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amandadumi 2022-05-11 15:35:44 -04:00 committed by Kevin Gasperich
parent 4893703e9c
commit e63c95c9ed
1 changed files with 148 additions and 129 deletions
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277
bin/qp_convert_h5_to_ezfio
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@ -30,23 +30,23 @@ def get_full_path(file_path):
def convert_mol(filename,qph5path): def convert_mol(filename,qph5path):
ezfio.set_file(filename) ezfio.set_file(filename)
ezfio.set_nuclei_is_complex(False) ezfio.set_nuclei_is_complex(False)
with h5py.File(qph5path,'r') as qph5: with h5py.File(qph5path,'r') as qph5:
nucl_num = qph5['nuclei'].attrs['nucl_num'] nucl_num = qph5['nuclei'].attrs['nucl_num']
ao_num = qph5['ao_basis'].attrs['ao_num'] ao_num = qph5['ao_basis'].attrs['ao_num']
mo_num = qph5['mo_basis'].attrs['mo_num'] mo_num = qph5['mo_basis'].attrs['mo_num']
elec_alpha_num = qph5['electrons'].attrs['elec_alpha_num'] elec_alpha_num = qph5['electrons'].attrs['elec_alpha_num']
elec_beta_num = qph5['electrons'].attrs['elec_beta_num'] elec_beta_num = qph5['electrons'].attrs['elec_beta_num']
ezfio.set_nuclei_nucl_num(nucl_num) ezfio.set_nuclei_nucl_num(nucl_num)
ezfio.set_ao_basis_ao_num(ao_num) ezfio.set_ao_basis_ao_num(ao_num)
ezfio.set_mo_basis_mo_num(mo_num) ezfio.set_mo_basis_mo_num(mo_num)
ezfio.electrons_elec_alpha_num = elec_alpha_num ezfio.electrons_elec_alpha_num = elec_alpha_num
ezfio.electrons_elec_beta_num = elec_beta_num ezfio.electrons_elec_beta_num = elec_beta_num
##ao_num = mo_num ##ao_num = mo_num
##Important ! ##Important !
#import math #import math
@ -56,42 +56,42 @@ def convert_mol(filename,qph5path):
# #
#ezfio.electrons_elec_alpha_num = int(nelec_alpha_per_kpt * n_kpts) #ezfio.electrons_elec_alpha_num = int(nelec_alpha_per_kpt * n_kpts)
#ezfio.electrons_elec_beta_num = int(nelec_beta_per_kpt * n_kpts) #ezfio.electrons_elec_beta_num = int(nelec_beta_per_kpt * n_kpts)
#ezfio.electrons_elec_alpha_num = int(math.ceil(num_elec / 2.)) #ezfio.electrons_elec_alpha_num = int(math.ceil(num_elec / 2.))
#ezfio.electrons_elec_beta_num = int(math.floor(num_elec / 2.)) #ezfio.electrons_elec_beta_num = int(math.floor(num_elec / 2.))
#ezfio.set_utils_num_kpts(n_kpts) #ezfio.set_utils_num_kpts(n_kpts)
#ezfio.set_integrals_bielec_df_num(n_aux) #ezfio.set_integrals_bielec_df_num(n_aux)
#(old)Important #(old)Important
#ezfio.set_nuclei_nucl_num(nucl_num) #ezfio.set_nuclei_nucl_num(nucl_num)
#ezfio.set_nuclei_nucl_charge([0.]*nucl_num) #ezfio.set_nuclei_nucl_charge([0.]*nucl_num)
#ezfio.set_nuclei_nucl_coord( [ [0.], [0.], [0.] ]*nucl_num ) #ezfio.set_nuclei_nucl_coord( [ [0.], [0.], [0.] ]*nucl_num )
#ezfio.set_nuclei_nucl_label( ['He'] * nucl_num ) #ezfio.set_nuclei_nucl_label( ['He'] * nucl_num )
with h5py.File(qph5path,'r') as qph5: with h5py.File(qph5path,'r') as qph5:
nucl_charge=qph5['nuclei/nucl_charge'][()].tolist() nucl_charge=qph5['nuclei/nucl_charge'][()].tolist()
nucl_coord=qph5['nuclei/nucl_coord'][()].T.tolist() nucl_coord=qph5['nuclei/nucl_coord'][()].T.tolist()
nucl_label=qph5['nuclei/nucl_label'][()].tolist() nucl_label=qph5['nuclei/nucl_label'][()].tolist()
nuclear_repulsion = qph5['nuclei'].attrs['nuclear_repulsion'] nuclear_repulsion = qph5['nuclei'].attrs['nuclear_repulsion']
ezfio.set_nuclei_nucl_charge(nucl_charge) ezfio.set_nuclei_nucl_charge(nucl_charge)
ezfio.set_nuclei_nucl_coord(nucl_coord) ezfio.set_nuclei_nucl_coord(nucl_coord)
if isinstance(nucl_label[0],bytes): if isinstance(nucl_label[0],bytes):
nucl_label = list(map(lambda x:x.decode(),nucl_label)) nucl_label = list(map(lambda x:x.decode(),nucl_label))
ezfio.set_nuclei_nucl_label(nucl_label) ezfio.set_nuclei_nucl_label(nucl_label)
ezfio.set_nuclei_io_nuclear_repulsion('Read') ezfio.set_nuclei_io_nuclear_repulsion('Read')
ezfio.set_nuclei_nuclear_repulsion(nuclear_repulsion) ezfio.set_nuclei_nuclear_repulsion(nuclear_repulsion)
########################################## ##########################################
# # # #
# Basis # # Basis #
# # # #
########################################## ##########################################
with h5py.File(qph5path,'r') as qph5: with h5py.File(qph5path,'r') as qph5:
do_pseudo = qph5['pseudo'].attrs['do_pseudo'] do_pseudo = qph5['pseudo'].attrs['do_pseudo']
ezfio.set_pseudo_do_pseudo(do_pseudo) ezfio.set_pseudo_do_pseudo(do_pseudo)
@ -106,13 +106,13 @@ def convert_mol(filename,qph5path):
ezfio.set_pseudo_pseudo_v_kl(qph5['pseudo/pseudo_v_kl'][()].tolist()) ezfio.set_pseudo_pseudo_v_kl(qph5['pseudo/pseudo_v_kl'][()].tolist())
ezfio.set_pseudo_pseudo_dz_k(qph5['pseudo/pseudo_dz_k'][()].tolist()) ezfio.set_pseudo_pseudo_dz_k(qph5['pseudo/pseudo_dz_k'][()].tolist())
ezfio.set_pseudo_pseudo_dz_kl(qph5['pseudo/pseudo_dz_kl'][()].tolist()) ezfio.set_pseudo_pseudo_dz_kl(qph5['pseudo/pseudo_dz_kl'][()].tolist())
########################################## ##########################################
# # # #
# Basis # # Basis #
# # # #
########################################## ##########################################
with h5py.File(qph5path,'r') as qph5: with h5py.File(qph5path,'r') as qph5:
#coeftmp = qph5['ao_basis/ao_coef'][()] #coeftmp = qph5['ao_basis/ao_coef'][()]
#expotmp = qph5['ao_basis/ao_expo'][()] #expotmp = qph5['ao_basis/ao_expo'][()]
@ -122,25 +122,25 @@ def convert_mol(filename,qph5path):
ezfio.set_ao_basis_ao_power(qph5['ao_basis/ao_power'][()].tolist()) ezfio.set_ao_basis_ao_power(qph5['ao_basis/ao_power'][()].tolist())
ezfio.set_ao_basis_ao_coef(qph5['ao_basis/ao_coef'][()].tolist()) ezfio.set_ao_basis_ao_coef(qph5['ao_basis/ao_coef'][()].tolist())
ezfio.set_ao_basis_ao_expo(qph5['ao_basis/ao_expo'][()].tolist()) ezfio.set_ao_basis_ao_expo(qph5['ao_basis/ao_expo'][()].tolist())
########################################## ##########################################
# # # #
# MO Coef # # MO Coef #
# # # #
########################################## ##########################################
with h5py.File(qph5path,'r') as qph5: with h5py.File(qph5path,'r') as qph5:
mo_coef = qph5['mo_basis/mo_coef'][()].tolist() mo_coef = qph5['mo_basis/mo_coef'][()].tolist()
ezfio.set_mo_basis_mo_coef(mo_coef) ezfio.set_mo_basis_mo_coef(mo_coef)
#maybe fix qp so we don't need this? #maybe fix qp so we don't need this?
#ezfio.set_mo_basis_mo_coef([[i for i in range(mo_num)] * ao_num]) #ezfio.set_mo_basis_mo_coef([[i for i in range(mo_num)] * ao_num])
return return
def convert_kpts_cd(filename,qph5path,qmcpack=True): def convert_kpts_cd(filename,qph5path,qmcpack=True):
ezfio.set_file(filename) ezfio.set_file(filename)
ezfio.set_nuclei_is_complex(True) ezfio.set_nuclei_is_complex(True)
# Dummy atom since AFQMC h5 has no atom information # Dummy atom since AFQMC h5 has no atom information
@ -170,7 +170,7 @@ def convert_kpts_cd(filename,qph5path,qmcpack=True):
ezfio.set_nuclei_kpt_pair_num(kpt_pair_num) ezfio.set_nuclei_kpt_pair_num(kpt_pair_num)
# don't multiply nuclei by kpt_num # don't multiply nuclei by kpt_num
# work in k-space, not in equivalent supercell # work in k-space, not in equivalent supercell
nucl_num_per_kpt = nucl_num nucl_num_per_kpt = nucl_num
ezfio.set_nuclei_nucl_num(nucl_num_per_kpt) ezfio.set_nuclei_nucl_num(nucl_num_per_kpt)
# these are totals (kpt_num * num_per_kpt) # these are totals (kpt_num * num_per_kpt)
# need to change if we want to truncate orbital space within pyscf # need to change if we want to truncate orbital space within pyscf
@ -203,23 +203,23 @@ def convert_kpts_cd(filename,qph5path,qmcpack=True):
kin_ao_reim= kin_ao_reim=
ovlp_ao_reim= ovlp_ao_reim=
ne_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_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_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_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_kinetic('Read')
ezfio.set_ao_one_e_ints_io_ao_integrals_overlap('Read') ezfio.set_ao_one_e_ints_io_ao_integrals_overlap('Read')
ezfio.set_ao_one_e_ints_io_ao_integrals_n_e('Read') ezfio.set_ao_one_e_ints_io_ao_integrals_n_e('Read')
else: else:
kin_mo_reim= kin_mo_reim=
ovlp_mo_reim= ovlp_mo_reim=
ne_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_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_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_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_kinetic('Read')
ezfio.set_mo_one_e_ints_io_mo_integrals_overlap('Read') ezfio.set_mo_one_e_ints_io_mo_integrals_overlap('Read')
ezfio.set_mo_one_e_ints_io_mo_integrals_n_e('Read') ezfio.set_mo_one_e_ints_io_mo_integrals_n_e('Read')
@ -229,26 +229,25 @@ def convert_kpts_cd(filename,qph5path,qmcpack=True):
# k-points # # k-points #
# # # #
########################################## ##########################################
#TODO #TODO
with h5py.File(qph5path,'r') as qph5: with h5py.File(qph5path,'r') as qph5:
kconserv = qph5['nuclei/kconserv'][()].tolist() kconserv = qph5['nuclei/kconserv'][()].tolist()
ezfio.set_nuclei_kconserv(kconserv) ezfio.set_nuclei_kconserv(kconserv)
ezfio.set_nuclei_io_kconserv('Read') ezfio.set_nuclei_io_kconserv('Read')
# qktok2 # qktok2
# minuxk # minuxk
# kpt_sparse_map # kpt_sparse_map
# unique_kpt_num # unique_kpt_num
# io_kpt_symm # io_kpt_symm
########################################## ##########################################
# # # #
# Integrals Bi # # Integrals Bi #
# # # #
########################################## ##########################################
# should this be in ao_basis? ao_two_e_ints? # should this be in ao_basis? ao_two_e_ints?
with h5py.File(qph5path,'r') as qph5: with h5py.File(qph5path,'r') as qph5:
qph5[]
nchol_per_kpt = qph5['Hamiltonian']['NCholPerKP'][:] nchol_per_kpt = qph5['Hamiltonian']['NCholPerKP'][:]
nchol_per_kpt = nchol_per_kpt[nchol_per_kpt != 0] nchol_per_kpt = nchol_per_kpt[nchol_per_kpt != 0]
nchol_per_kpt_max = max(nchol_per_kpt) nchol_per_kpt_max = max(nchol_per_kpt)
@ -288,7 +287,6 @@ def convert_kpts_cd(filename,qph5path,qmcpack=True):
ezfio.set_ao_two_e_ints_io_df_ao_integrals('Read') ezfio.set_ao_two_e_ints_io_df_ao_integrals('Read')
""" """
else: else:
ezfio.set_io_chol_mo_integrals('Read')
""" """
ezfio.set_io_chol_mo_integrals('Read') ezfio.set_io_chol_mo_integrals('Read')
df_num = qph5['ao_two_e_ints'].attrs['df_num'] df_num = qph5['ao_two_e_ints'].attrs['df_num']
@ -296,16 +294,38 @@ def convert_kpts_cd(filename,qph5path,qmcpack=True):
dfmo_reim=qph5['mo_two_e_ints/df_mo_integrals'][()].tolist() 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_df_mo_integrals_complex(dfmo_reim)
ezfio.set_mo_two_e_ints_io_df_mo_integrals('Read') ezfio.set_mo_two_e_ints_io_df_mo_integrals('Read')
""" """
return mo_num_per_kpt = ao_num//kpt_num
ezfio.set_io_chol_mo_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)))
L_list = []
for i in len(nchol_per_kpt):
L = qph5['Hamiltonian']['KPFactorized'][f'L{i}'][:]
L.reshape(kpt_num, mo_num_per_kpt, mo_num_per_kpt, nchol_per_kpt[i], 2)
L = np.einsum("ijklm->ilkjm", A, B)
L_list.append(L)
#(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_j][chol_idx][cmplx]
"""
mo_chol_two_e_ints = np.vstack(L_list)
mo_chol_two_e_ints = mo_chol_two_e_ints.transpose()
ezfio.set_chol_mo_integrals_complex(mo_chol_two_e_ints)
return
def convert_kpts(filename,qph5path,qmcpack=True): def convert_kpts(filename,qph5path,qmcpack=True):
ezfio.set_file(filename) ezfio.set_file(filename)
ezfio.set_nuclei_is_complex(True) ezfio.set_nuclei_is_complex(True)
with h5py.File(qph5path,'r') as qph5: with h5py.File(qph5path,'r') as qph5:
kpt_num = qph5['nuclei'].attrs['kpt_num'] kpt_num = qph5['nuclei'].attrs['kpt_num']
nucl_num = qph5['nuclei'].attrs['nucl_num'] nucl_num = qph5['nuclei'].attrs['nucl_num']
@ -313,16 +333,16 @@ def convert_kpts(filename,qph5path,qmcpack=True):
mo_num = qph5['mo_basis'].attrs['mo_num'] mo_num = qph5['mo_basis'].attrs['mo_num']
elec_alpha_num = qph5['electrons'].attrs['elec_alpha_num'] elec_alpha_num = qph5['electrons'].attrs['elec_alpha_num']
elec_beta_num = qph5['electrons'].attrs['elec_beta_num'] elec_beta_num = qph5['electrons'].attrs['elec_beta_num']
ezfio.set_nuclei_kpt_num(kpt_num) ezfio.set_nuclei_kpt_num(kpt_num)
kpt_pair_num = (kpt_num*kpt_num + kpt_num)//2 kpt_pair_num = (kpt_num*kpt_num + kpt_num)//2
ezfio.set_nuclei_kpt_pair_num(kpt_pair_num) ezfio.set_nuclei_kpt_pair_num(kpt_pair_num)
# don't multiply nuclei by kpt_num # don't multiply nuclei by kpt_num
# work in k-space, not in equivalent supercell # work in k-space, not in equivalent supercell
nucl_num_per_kpt = nucl_num nucl_num_per_kpt = nucl_num
ezfio.set_nuclei_nucl_num(nucl_num_per_kpt) ezfio.set_nuclei_nucl_num(nucl_num_per_kpt)
# these are totals (kpt_num * num_per_kpt) # these are totals (kpt_num * num_per_kpt)
# need to change if we want to truncate orbital space within pyscf # need to change if we want to truncate orbital space within pyscf
ezfio.set_ao_basis_ao_num(ao_num) ezfio.set_ao_basis_ao_num(ao_num)
@ -331,9 +351,9 @@ def convert_kpts(filename,qph5path,qmcpack=True):
ezfio.set_mo_basis_mo_num_per_kpt(mo_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_alpha_num = elec_alpha_num
ezfio.electrons_elec_beta_num = elec_beta_num ezfio.electrons_elec_beta_num = elec_beta_num
##ao_num = mo_num ##ao_num = mo_num
##Important ! ##Important !
#import math #import math
@ -343,57 +363,57 @@ def convert_kpts(filename,qph5path,qmcpack=True):
# #
#ezfio.electrons_elec_alpha_num = int(nelec_alpha_per_kpt * n_kpts) #ezfio.electrons_elec_alpha_num = int(nelec_alpha_per_kpt * n_kpts)
#ezfio.electrons_elec_beta_num = int(nelec_beta_per_kpt * n_kpts) #ezfio.electrons_elec_beta_num = int(nelec_beta_per_kpt * n_kpts)
#ezfio.electrons_elec_alpha_num = int(math.ceil(num_elec / 2.)) #ezfio.electrons_elec_alpha_num = int(math.ceil(num_elec / 2.))
#ezfio.electrons_elec_beta_num = int(math.floor(num_elec / 2.)) #ezfio.electrons_elec_beta_num = int(math.floor(num_elec / 2.))
#ezfio.set_utils_num_kpts(n_kpts) #ezfio.set_utils_num_kpts(n_kpts)
#ezfio.set_integrals_bielec_df_num(n_aux) #ezfio.set_integrals_bielec_df_num(n_aux)
#(old)Important #(old)Important
#ezfio.set_nuclei_nucl_num(nucl_num) #ezfio.set_nuclei_nucl_num(nucl_num)
#ezfio.set_nuclei_nucl_charge([0.]*nucl_num) #ezfio.set_nuclei_nucl_charge([0.]*nucl_num)
#ezfio.set_nuclei_nucl_coord( [ [0.], [0.], [0.] ]*nucl_num ) #ezfio.set_nuclei_nucl_coord( [ [0.], [0.], [0.] ]*nucl_num )
#ezfio.set_nuclei_nucl_label( ['He'] * nucl_num ) #ezfio.set_nuclei_nucl_label( ['He'] * nucl_num )
with h5py.File(qph5path,'r') as qph5: with h5py.File(qph5path,'r') as qph5:
nucl_charge=qph5['nuclei/nucl_charge'][()].tolist() nucl_charge=qph5['nuclei/nucl_charge'][()].tolist()
nucl_coord=qph5['nuclei/nucl_coord'][()].T.tolist() nucl_coord=qph5['nuclei/nucl_coord'][()].T.tolist()
nucl_label=qph5['nuclei/nucl_label'][()].tolist() nucl_label=qph5['nuclei/nucl_label'][()].tolist()
nuclear_repulsion = qph5['nuclei'].attrs['nuclear_repulsion'] nuclear_repulsion = qph5['nuclei'].attrs['nuclear_repulsion']
ezfio.set_nuclei_nucl_charge(nucl_charge) ezfio.set_nuclei_nucl_charge(nucl_charge)
ezfio.set_nuclei_nucl_coord(nucl_coord) ezfio.set_nuclei_nucl_coord(nucl_coord)
if isinstance(nucl_label[0],bytes): if isinstance(nucl_label[0],bytes):
nucl_label = list(map(lambda x:x.decode(),nucl_label)) nucl_label = list(map(lambda x:x.decode(),nucl_label))
ezfio.set_nuclei_nucl_label(nucl_label) ezfio.set_nuclei_nucl_label(nucl_label)
ezfio.set_nuclei_io_nuclear_repulsion('Read') ezfio.set_nuclei_io_nuclear_repulsion('Read')
ezfio.set_nuclei_nuclear_repulsion(nuclear_repulsion) ezfio.set_nuclei_nuclear_repulsion(nuclear_repulsion)
########################################## ##########################################
# # # #
# Basis(Dummy) # # Basis(Dummy) #
# # # #
########################################## ##########################################
with h5py.File(qph5path,'r') as qph5: with h5py.File(qph5path,'r') as qph5:
ezfio.set_ao_basis_ao_basis(qph5['ao_basis'].attrs['ao_basis']) ezfio.set_ao_basis_ao_basis(qph5['ao_basis'].attrs['ao_basis'])
ezfio.set_ao_basis_ao_nucl(qph5['ao_basis/ao_nucl'][()].tolist()) ezfio.set_ao_basis_ao_nucl(qph5['ao_basis/ao_nucl'][()].tolist())
#Just need one (can clean this up later) #Just need one (can clean this up later)
ao_prim_num_max = 5 ao_prim_num_max = 5
d = [ [0] *ao_prim_num_max]*ao_num d = [ [0] *ao_prim_num_max]*ao_num
ezfio.set_ao_basis_ao_prim_num([ao_prim_num_max]*ao_num) ezfio.set_ao_basis_ao_prim_num([ao_prim_num_max]*ao_num)
ezfio.set_ao_basis_ao_power(d) ezfio.set_ao_basis_ao_power(d)
ezfio.set_ao_basis_ao_coef(d) ezfio.set_ao_basis_ao_coef(d)
ezfio.set_ao_basis_ao_expo(d) ezfio.set_ao_basis_ao_expo(d)
########################################### ###########################################
## # ## #
## Pseudo # ## Pseudo #
@ -431,7 +451,7 @@ def convert_kpts(filename,qph5path,qmcpack=True):
# ezfio.set_ao_basis_ao_coef(qph5['ao_basis/ao_coef'][()].tolist()) # ezfio.set_ao_basis_ao_coef(qph5['ao_basis/ao_coef'][()].tolist())
# ezfio.set_ao_basis_ao_expo(qph5['ao_basis/ao_expo'][()].tolist()) # ezfio.set_ao_basis_ao_expo(qph5['ao_basis/ao_expo'][()].tolist())
########################################## ##########################################
# # # #
# Basis(QMC) # # Basis(QMC) #
@ -448,7 +468,7 @@ def convert_kpts(filename,qph5path,qmcpack=True):
ezfio.set_qmcpack_qmc_lbas(qph5['qmcpack/qmc_lbas'][()].tolist()) ezfio.set_qmcpack_qmc_lbas(qph5['qmcpack/qmc_lbas'][()].tolist())
ezfio.set_qmcpack_qmc_coef(qph5['qmcpack/qmc_coef'][()].tolist()) ezfio.set_qmcpack_qmc_coef(qph5['qmcpack/qmc_coef'][()].tolist())
ezfio.set_qmcpack_qmc_expo(qph5['qmcpack/qmc_expo'][()].tolist()) ezfio.set_qmcpack_qmc_expo(qph5['qmcpack/qmc_expo'][()].tolist())
ezfio.set_qmcpack_qmc_pbc(qph5['qmcpack'].attrs['PBC']) ezfio.set_qmcpack_qmc_pbc(qph5['qmcpack'].attrs['PBC'])
ezfio.set_qmcpack_qmc_cart(qph5['qmcpack'].attrs['cart']) ezfio.set_qmcpack_qmc_cart(qph5['qmcpack'].attrs['cart'])
ezfio.set_qmcpack_qmc_pseudo(qph5['qmcpack'].attrs['Pseudo']) ezfio.set_qmcpack_qmc_pseudo(qph5['qmcpack'].attrs['Pseudo'])
@ -466,15 +486,15 @@ def convert_kpts(filename,qph5path,qmcpack=True):
print("to create ezfio without qmcpack data, use 'qp_convert_h5_to_ezfio --noqmc'") print("to create ezfio without qmcpack data, use 'qp_convert_h5_to_ezfio --noqmc'")
raise raise
########################################## ##########################################
# # # #
# MO Coef # # MO Coef #
# # # #
########################################## ##########################################
with h5py.File(qph5path,'r') as qph5: with h5py.File(qph5path,'r') as qph5:
mo_coef_kpts = qph5['mo_basis/mo_coef_kpts'][()].tolist() mo_coef_kpts = qph5['mo_basis/mo_coef_kpts'][()].tolist()
mo_coef_cplx = qph5['mo_basis/mo_coef_complex'][()].tolist() mo_coef_cplx = qph5['mo_basis/mo_coef_complex'][()].tolist()
@ -482,63 +502,63 @@ def convert_kpts(filename,qph5path,qmcpack=True):
ezfio.set_mo_basis_mo_coef_complex(mo_coef_cplx) ezfio.set_mo_basis_mo_coef_complex(mo_coef_cplx)
#maybe fix qp so we don't need this? #maybe fix qp so we don't need this?
#ezfio.set_mo_basis_mo_coef([[i for i in range(mo_num)] * ao_num]) #ezfio.set_mo_basis_mo_coef([[i for i in range(mo_num)] * ao_num])
########################################## ##########################################
# # # #
# Integrals Mono # # Integrals Mono #
# # # #
########################################## ##########################################
with h5py.File(qph5path,'r') as qph5: with h5py.File(qph5path,'r') as qph5:
if 'ao_one_e_ints' in qph5.keys(): if 'ao_one_e_ints' in qph5.keys():
kin_ao_reim=qph5['ao_one_e_ints/ao_integrals_kinetic_kpts'][()].tolist() kin_ao_reim=qph5['ao_one_e_ints/ao_integrals_kinetic_kpts'][()].tolist()
ovlp_ao_reim=qph5['ao_one_e_ints/ao_integrals_overlap_kpts'][()].tolist() ovlp_ao_reim=qph5['ao_one_e_ints/ao_integrals_overlap_kpts'][()].tolist()
ne_ao_reim=qph5['ao_one_e_ints/ao_integrals_n_e_kpts'][()].tolist() ne_ao_reim=qph5['ao_one_e_ints/ao_integrals_n_e_kpts'][()].tolist()
ezfio.set_ao_one_e_ints_ao_integrals_kinetic_kpts(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) 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_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_kinetic('Read')
ezfio.set_ao_one_e_ints_io_ao_integrals_overlap('Read') ezfio.set_ao_one_e_ints_io_ao_integrals_overlap('Read')
ezfio.set_ao_one_e_ints_io_ao_integrals_n_e('Read') ezfio.set_ao_one_e_ints_io_ao_integrals_n_e('Read')
with h5py.File(qph5path,'r') as qph5: with h5py.File(qph5path,'r') as qph5:
if 'mo_one_e_ints' in qph5.keys(): if 'mo_one_e_ints' in qph5.keys():
kin_mo_reim=qph5['mo_one_e_ints/mo_integrals_kinetic_kpts'][()].tolist() kin_mo_reim=qph5['mo_one_e_ints/mo_integrals_kinetic_kpts'][()].tolist()
ovlp_mo_reim=qph5['mo_one_e_ints/mo_integrals_overlap_kpts'][()].tolist() ovlp_mo_reim=qph5['mo_one_e_ints/mo_integrals_overlap_kpts'][()].tolist()
ne_mo_reim=qph5['mo_one_e_ints/mo_integrals_n_e_kpts'][()].tolist() ne_mo_reim=qph5['mo_one_e_ints/mo_integrals_n_e_kpts'][()].tolist()
ezfio.set_mo_one_e_ints_mo_integrals_kinetic_kpts(kin_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_overlap_kpts(ovlp_mo_reim)
#ezfio.set_mo_one_e_ints_mo_integrals_n_e_complex(ne_mo_reim) #ezfio.set_mo_one_e_ints_mo_integrals_n_e_complex(ne_mo_reim)
ezfio.set_mo_one_e_ints_mo_integrals_n_e_kpts(ne_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_kinetic('Read')
ezfio.set_mo_one_e_ints_io_mo_integrals_overlap('Read') ezfio.set_mo_one_e_ints_io_mo_integrals_overlap('Read')
#ezfio.set_mo_one_e_ints_io_mo_integrals_n_e('Read') #ezfio.set_mo_one_e_ints_io_mo_integrals_n_e('Read')
ezfio.set_mo_one_e_ints_io_mo_integrals_n_e('Read') ezfio.set_mo_one_e_ints_io_mo_integrals_n_e('Read')
########################################## ##########################################
# # # #
# k-points # # k-points #
# # # #
########################################## ##########################################
with h5py.File(qph5path,'r') as qph5: with h5py.File(qph5path,'r') as qph5:
kconserv = qph5['nuclei/kconserv'][()].tolist() kconserv = qph5['nuclei/kconserv'][()].tolist()
ezfio.set_nuclei_kconserv(kconserv) ezfio.set_nuclei_kconserv(kconserv)
ezfio.set_nuclei_io_kconserv('Read') ezfio.set_nuclei_io_kconserv('Read')
########################################## ##########################################
# # # #
# Integrals Bi # # Integrals Bi #
# # # #
########################################## ##########################################
# should this be in ao_basis? ao_two_e_ints? # should this be in ao_basis? ao_two_e_ints?
with h5py.File(qph5path,'r') as qph5: with h5py.File(qph5path,'r') as qph5:
if 'ao_two_e_ints' in qph5.keys(): if 'ao_two_e_ints' in qph5.keys():
@ -552,7 +572,7 @@ def convert_kpts(filename,qph5path,qmcpack=True):
dfao_reim=qph5['ao_two_e_ints/df_ao_integrals'][()].tolist() 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_df_ao_integrals_complex(dfao_reim)
ezfio.set_ao_two_e_ints_io_df_ao_integrals('Read') ezfio.set_ao_two_e_ints_io_df_ao_integrals('Read')
if 'mo_two_e_ints' in qph5.keys(): if 'mo_two_e_ints' in qph5.keys():
df_num = qph5['ao_two_e_ints'].attrs['df_num'] df_num = qph5['ao_two_e_ints'].attrs['df_num']
ezfio.set_ao_two_e_ints_df_num(df_num) ezfio.set_ao_two_e_ints_df_num(df_num)
@ -563,13 +583,13 @@ def convert_kpts(filename,qph5path,qmcpack=True):
dfmo_reim=qph5['mo_two_e_ints/df_mo_integrals'][()].tolist() 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_df_mo_integrals_complex(dfmo_reim)
ezfio.set_mo_two_e_ints_io_df_mo_integrals('Read') ezfio.set_mo_two_e_ints_io_df_mo_integrals('Read')
return return
def convert_cplx(filename,qph5path): def convert_cplx(filename,qph5path):
ezfio.set_file(filename) ezfio.set_file(filename)
ezfio.set_nuclei_is_complex(True) ezfio.set_nuclei_is_complex(True)
with h5py.File(qph5path,'r') as qph5: with h5py.File(qph5path,'r') as qph5:
kpt_num = qph5['nuclei'].attrs['kpt_num'] kpt_num = qph5['nuclei'].attrs['kpt_num']
nucl_num = qph5['nuclei'].attrs['nucl_num'] nucl_num = qph5['nuclei'].attrs['nucl_num']
@ -577,25 +597,25 @@ def convert_cplx(filename,qph5path):
mo_num = qph5['mo_basis'].attrs['mo_num'] mo_num = qph5['mo_basis'].attrs['mo_num']
elec_alpha_num = qph5['electrons'].attrs['elec_alpha_num'] elec_alpha_num = qph5['electrons'].attrs['elec_alpha_num']
elec_beta_num = qph5['electrons'].attrs['elec_beta_num'] elec_beta_num = qph5['electrons'].attrs['elec_beta_num']
ezfio.set_nuclei_kpt_num(kpt_num) ezfio.set_nuclei_kpt_num(kpt_num)
kpt_pair_num = (kpt_num*kpt_num + kpt_num)//2 kpt_pair_num = (kpt_num*kpt_num + kpt_num)//2
ezfio.set_nuclei_kpt_pair_num(kpt_pair_num) ezfio.set_nuclei_kpt_pair_num(kpt_pair_num)
# don't multiply nuclei by kpt_num # don't multiply nuclei by kpt_num
# work in k-space, not in equivalent supercell # work in k-space, not in equivalent supercell
nucl_num_per_kpt = nucl_num nucl_num_per_kpt = nucl_num
ezfio.set_nuclei_nucl_num(nucl_num_per_kpt) ezfio.set_nuclei_nucl_num(nucl_num_per_kpt)
# these are totals (kpt_num * num_per_kpt) # these are totals (kpt_num * num_per_kpt)
# need to change if we want to truncate orbital space within pyscf # need to change if we want to truncate orbital space within pyscf
ezfio.set_ao_basis_ao_num(ao_num) ezfio.set_ao_basis_ao_num(ao_num)
ezfio.set_mo_basis_mo_num(mo_num) ezfio.set_mo_basis_mo_num(mo_num)
ezfio.electrons_elec_alpha_num = elec_alpha_num ezfio.electrons_elec_alpha_num = elec_alpha_num
ezfio.electrons_elec_beta_num = elec_beta_num ezfio.electrons_elec_beta_num = elec_beta_num
##ao_num = mo_num ##ao_num = mo_num
##Important ! ##Important !
#import math #import math
@ -605,56 +625,56 @@ def convert_cplx(filename,qph5path):
# #
#ezfio.electrons_elec_alpha_num = int(nelec_alpha_per_kpt * n_kpts) #ezfio.electrons_elec_alpha_num = int(nelec_alpha_per_kpt * n_kpts)
#ezfio.electrons_elec_beta_num = int(nelec_beta_per_kpt * n_kpts) #ezfio.electrons_elec_beta_num = int(nelec_beta_per_kpt * n_kpts)
#ezfio.electrons_elec_alpha_num = int(math.ceil(num_elec / 2.)) #ezfio.electrons_elec_alpha_num = int(math.ceil(num_elec / 2.))
#ezfio.electrons_elec_beta_num = int(math.floor(num_elec / 2.)) #ezfio.electrons_elec_beta_num = int(math.floor(num_elec / 2.))
#ezfio.set_utils_num_kpts(n_kpts) #ezfio.set_utils_num_kpts(n_kpts)
#ezfio.set_integrals_bielec_df_num(n_aux) #ezfio.set_integrals_bielec_df_num(n_aux)
#(old)Important #(old)Important
#ezfio.set_nuclei_nucl_num(nucl_num) #ezfio.set_nuclei_nucl_num(nucl_num)
#ezfio.set_nuclei_nucl_charge([0.]*nucl_num) #ezfio.set_nuclei_nucl_charge([0.]*nucl_num)
#ezfio.set_nuclei_nucl_coord( [ [0.], [0.], [0.] ]*nucl_num ) #ezfio.set_nuclei_nucl_coord( [ [0.], [0.], [0.] ]*nucl_num )
#ezfio.set_nuclei_nucl_label( ['He'] * nucl_num ) #ezfio.set_nuclei_nucl_label( ['He'] * nucl_num )
with h5py.File(qph5path,'r') as qph5: with h5py.File(qph5path,'r') as qph5:
nucl_charge=qph5['nuclei/nucl_charge'][()].tolist() nucl_charge=qph5['nuclei/nucl_charge'][()].tolist()
nucl_coord=qph5['nuclei/nucl_coord'][()].T.tolist() nucl_coord=qph5['nuclei/nucl_coord'][()].T.tolist()
nucl_label=qph5['nuclei/nucl_label'][()].tolist() nucl_label=qph5['nuclei/nucl_label'][()].tolist()
nuclear_repulsion = qph5['nuclei'].attrs['nuclear_repulsion'] nuclear_repulsion = qph5['nuclei'].attrs['nuclear_repulsion']
ezfio.set_nuclei_nucl_charge(nucl_charge) ezfio.set_nuclei_nucl_charge(nucl_charge)
ezfio.set_nuclei_nucl_coord(nucl_coord) ezfio.set_nuclei_nucl_coord(nucl_coord)
if isinstance(nucl_label[0],bytes): if isinstance(nucl_label[0],bytes):
nucl_label = list(map(lambda x:x.decode(),nucl_label)) nucl_label = list(map(lambda x:x.decode(),nucl_label))
ezfio.set_nuclei_nucl_label(nucl_label) ezfio.set_nuclei_nucl_label(nucl_label)
ezfio.set_nuclei_io_nuclear_repulsion('Read') ezfio.set_nuclei_io_nuclear_repulsion('Read')
ezfio.set_nuclei_nuclear_repulsion(nuclear_repulsion) ezfio.set_nuclei_nuclear_repulsion(nuclear_repulsion)
########################################## ##########################################
# # # #
# Basis # # Basis #
# # # #
########################################## ##########################################
# with h5py.File(qph5path,'r') as qph5: # with h5py.File(qph5path,'r') as qph5:
# ezfio.set_ao_basis_ao_basis(qph5['ao_basis'].attrs['ao_basis']) # ezfio.set_ao_basis_ao_basis(qph5['ao_basis'].attrs['ao_basis'])
# ezfio.set_ao_basis_ao_nucl(qph5['ao_basis/ao_nucl'][()].tolist()) # ezfio.set_ao_basis_ao_nucl(qph5['ao_basis/ao_nucl'][()].tolist())
# #
# #
# #Just need one (can clean this up later) # #Just need one (can clean this up later)
# ao_prim_num_max = 5 # ao_prim_num_max = 5
# #
# d = [ [0] *ao_prim_num_max]*ao_num # d = [ [0] *ao_prim_num_max]*ao_num
# ezfio.set_ao_basis_ao_prim_num([ao_prim_num_max]*ao_num) # ezfio.set_ao_basis_ao_prim_num([ao_prim_num_max]*ao_num)
# ezfio.set_ao_basis_ao_power(d) # ezfio.set_ao_basis_ao_power(d)
# ezfio.set_ao_basis_ao_coef(d) # ezfio.set_ao_basis_ao_coef(d)
# ezfio.set_ao_basis_ao_expo(d) # ezfio.set_ao_basis_ao_expo(d)
########################################## ##########################################
# # # #
# Basis # # Basis #
@ -692,78 +712,78 @@ def convert_cplx(filename,qph5path):
ezfio.set_ao_basis_ao_coef(qph5['ao_basis/ao_coef'][()].tolist()) ezfio.set_ao_basis_ao_coef(qph5['ao_basis/ao_coef'][()].tolist())
ezfio.set_ao_basis_ao_expo(qph5['ao_basis/ao_expo'][()].tolist()) ezfio.set_ao_basis_ao_expo(qph5['ao_basis/ao_expo'][()].tolist())
########################################## ##########################################
# # # #
# MO Coef # # MO Coef #
# # # #
########################################## ##########################################
with h5py.File(qph5path,'r') as qph5: with h5py.File(qph5path,'r') as qph5:
mo_coef_reim = qph5['mo_basis/mo_coef_complex'][()].tolist() mo_coef_reim = qph5['mo_basis/mo_coef_complex'][()].tolist()
ezfio.set_mo_basis_mo_coef_complex(mo_coef_reim) ezfio.set_mo_basis_mo_coef_complex(mo_coef_reim)
#maybe fix qp so we don't need this? #maybe fix qp so we don't need this?
#ezfio.set_mo_basis_mo_coef([[i for i in range(mo_num)] * ao_num]) #ezfio.set_mo_basis_mo_coef([[i for i in range(mo_num)] * ao_num])
########################################## ##########################################
# # # #
# Integrals Mono # # Integrals Mono #
# # # #
########################################## ##########################################
with h5py.File(qph5path,'r') as qph5: with h5py.File(qph5path,'r') as qph5:
if 'ao_one_e_ints' in qph5.keys(): if 'ao_one_e_ints' in qph5.keys():
kin_ao_reim=qph5['ao_one_e_ints/ao_integrals_kinetic'][()].tolist() kin_ao_reim=qph5['ao_one_e_ints/ao_integrals_kinetic'][()].tolist()
ovlp_ao_reim=qph5['ao_one_e_ints/ao_integrals_overlap'][()].tolist() ovlp_ao_reim=qph5['ao_one_e_ints/ao_integrals_overlap'][()].tolist()
ne_ao_reim=qph5['ao_one_e_ints/ao_integrals_n_e'][()].tolist() ne_ao_reim=qph5['ao_one_e_ints/ao_integrals_n_e'][()].tolist()
ezfio.set_ao_one_e_ints_ao_integrals_kinetic_complex(kin_ao_reim) ezfio.set_ao_one_e_ints_ao_integrals_kinetic_complex(kin_ao_reim)
ezfio.set_ao_one_e_ints_ao_integrals_overlap_complex(ovlp_ao_reim) ezfio.set_ao_one_e_ints_ao_integrals_overlap_complex(ovlp_ao_reim)
ezfio.set_ao_one_e_ints_ao_integrals_n_e_complex(ne_ao_reim) ezfio.set_ao_one_e_ints_ao_integrals_n_e_complex(ne_ao_reim)
ezfio.set_ao_one_e_ints_io_ao_integrals_kinetic('Read') 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_overlap('Read')
ezfio.set_ao_one_e_ints_io_ao_integrals_n_e('Read') ezfio.set_ao_one_e_ints_io_ao_integrals_n_e('Read')
with h5py.File(qph5path,'r') as qph5: with h5py.File(qph5path,'r') as qph5:
if 'mo_one_e_ints' in qph5.keys(): if 'mo_one_e_ints' in qph5.keys():
kin_mo_reim=qph5['mo_one_e_ints/mo_integrals_kinetic'][()].tolist() kin_mo_reim=qph5['mo_one_e_ints/mo_integrals_kinetic'][()].tolist()
#ovlp_mo_reim=qph5['mo_one_e_ints/mo_integrals_overlap'][()].tolist() #ovlp_mo_reim=qph5['mo_one_e_ints/mo_integrals_overlap'][()].tolist()
ne_mo_reim=qph5['mo_one_e_ints/mo_integrals_n_e'][()].tolist() ne_mo_reim=qph5['mo_one_e_ints/mo_integrals_n_e'][()].tolist()
ezfio.set_mo_one_e_ints_mo_integrals_kinetic_complex(kin_mo_reim) ezfio.set_mo_one_e_ints_mo_integrals_kinetic_complex(kin_mo_reim)
#ezfio.set_mo_one_e_ints_mo_integrals_overlap_complex(ovlp_mo_reim) #ezfio.set_mo_one_e_ints_mo_integrals_overlap_complex(ovlp_mo_reim)
#ezfio.set_mo_one_e_ints_mo_integrals_n_e_complex(ne_mo_reim) #ezfio.set_mo_one_e_ints_mo_integrals_n_e_complex(ne_mo_reim)
ezfio.set_mo_one_e_ints_mo_integrals_n_e_complex(ne_mo_reim) ezfio.set_mo_one_e_ints_mo_integrals_n_e_complex(ne_mo_reim)
ezfio.set_mo_one_e_ints_io_mo_integrals_kinetic('Read') 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_overlap('Read')
#ezfio.set_mo_one_e_ints_io_mo_integrals_n_e('Read') #ezfio.set_mo_one_e_ints_io_mo_integrals_n_e('Read')
ezfio.set_mo_one_e_ints_io_mo_integrals_n_e('Read') ezfio.set_mo_one_e_ints_io_mo_integrals_n_e('Read')
########################################## ##########################################
# # # #
# k-points # # k-points #
# # # #
########################################## ##########################################
with h5py.File(qph5path,'r') as qph5: with h5py.File(qph5path,'r') as qph5:
kconserv = qph5['nuclei/kconserv'][()].tolist() kconserv = qph5['nuclei/kconserv'][()].tolist()
ezfio.set_nuclei_kconserv(kconserv) ezfio.set_nuclei_kconserv(kconserv)
ezfio.set_nuclei_io_kconserv('Read') ezfio.set_nuclei_io_kconserv('Read')
########################################## ##########################################
# # # #
# Integrals Bi # # Integrals Bi #
# # # #
########################################## ##########################################
# should this be in ao_basis? ao_two_e_ints? # should this be in ao_basis? ao_two_e_ints?
with h5py.File(qph5path,'r') as qph5: with h5py.File(qph5path,'r') as qph5:
if 'ao_two_e_ints' in qph5.keys(): if 'ao_two_e_ints' in qph5.keys():
@ -777,7 +797,7 @@ def convert_cplx(filename,qph5path):
dfao_reim=qph5['ao_two_e_ints/df_ao_integrals'][()].tolist() 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_df_ao_integrals_complex(dfao_reim)
ezfio.set_ao_two_e_ints_io_df_ao_integrals('Read') ezfio.set_ao_two_e_ints_io_df_ao_integrals('Read')
if 'mo_two_e_ints' in qph5.keys(): if 'mo_two_e_ints' in qph5.keys():
df_num = qph5['ao_two_e_ints'].attrs['df_num'] df_num = qph5['ao_two_e_ints'].attrs['df_num']
ezfio.set_ao_two_e_ints_df_num(df_num) ezfio.set_ao_two_e_ints_df_num(df_num)
@ -788,9 +808,9 @@ def convert_cplx(filename,qph5path):
dfmo_reim=qph5['mo_two_e_ints/df_mo_integrals'][()].tolist() 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_df_mo_integrals_complex(dfmo_reim)
ezfio.set_mo_two_e_ints_io_df_mo_integrals('Read') ezfio.set_mo_two_e_ints_io_df_mo_integrals('Read')
return return
if __name__ == '__main__': if __name__ == '__main__':
ARGUMENTS = docopt(__doc__) ARGUMENTS = docopt(__doc__)
@ -827,4 +847,3 @@ if __name__ == '__main__':
# #
#to be sure your MOs will be orthogonal, which is not the case when #to be sure your MOs will be orthogonal, which is not the case when
#the MOs are read from output files (not enough precision in output).""") #the MOs are read from output files (not enough precision in output).""")