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changed converter default behavior for qmc

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Kevin Gasperich 2020-09-01 11:19:09 -05:00 committed by Kevin Gasperich
parent 9f58d723e3
commit 645911c910
1 changed files with 29 additions and 19 deletions
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48
bin/qp_convert_h5_to_ezfio
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@ -3,12 +3,12 @@
convert hdf5 output (e.g. from PySCF) to ezfio
Usage:
qp_convert_h5_to_ezfio [--qmc] [-o EZFIO_DIR] FILE
qp_convert_h5_to_ezfio [--noqmc] [-o EZFIO_DIR] FILE
Options:
-o --output=EZFIO_DIR Produced directory
by default is FILE.ezfio
--qmc include basis, cell, etc. for QMCPACK
--noqmc don't include basis, cell, etc. for QMCPACK
"""
from ezfio import ezfio
@ -138,7 +138,7 @@ def convert_mol(filename,qph5path):
return
def convert_kpts(filename,qph5path,qmcpack=False):
def convert_kpts(filename,qph5path,qmcpack=True):
ezfio.set_file(filename)
ezfio.set_nuclei_is_complex(True)
@ -275,19 +275,29 @@ def convert_kpts(filename,qph5path,qmcpack=False):
##########################################
if qmcpack:
with h5py.File(qph5path,'r') as qph5:
ezfio.set_qmcpack_qmc_nshell(qph5['qmcpack'].attrs['qmc_nshell'])
ezfio.set_qmcpack_qmc_prim_num_max(qph5['qmcpack'].attrs['qmc_prim_num_max'])
ezfio.set_qmcpack_qmc_nucl(qph5['qmcpack/qmc_nucl'][()].tolist())
ezfio.set_qmcpack_qmc_prim_num(qph5['qmcpack/qmc_prim_num'][()].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_expo(qph5['qmcpack/qmc_expo'][()].tolist())
ezfio.set_qmcpack_qmc_pbc(qph5['qmcpack'].attrs['PBC'])
ezfio.set_qmcpack_supertwist(qph5['qmcpack/Super_Twist'][()].tolist())
ezfio.set_qmcpack_latticevectors(qph5['qmcpack/LatticeVectors'][()].tolist())
ezfio.set_qmcpack_qmc_mo_energy(qph5['qmcpack/eigenval'][()].tolist())
try:
with h5py.File(qph5path,'r') as qph5:
ezfio.set_qmcpack2_qmc_nshell(qph5['qmcpack'].attrs['qmc_nshell'])
ezfio.set_qmcpack_qmc_nshell(qph5['qmcpack'].attrs['qmc_nshell'])
ezfio.set_qmcpack_qmc_prim_num_max(qph5['qmcpack'].attrs['qmc_prim_num_max'])
ezfio.set_qmcpack_qmc_nucl(qph5['qmcpack/qmc_nucl'][()].tolist())
ezfio.set_qmcpack_qmc_prim_num(qph5['qmcpack/qmc_prim_num'][()].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_expo(qph5['qmcpack/qmc_expo'][()].tolist())
ezfio.set_qmcpack_qmc_pbc(qph5['qmcpack'].attrs['PBC'])
ezfio.set_qmcpack_supertwist(qph5['qmcpack/Super_Twist'][()].tolist())
ezfio.set_qmcpack_latticevectors(qph5['qmcpack/LatticeVectors'][()].tolist())
ezfio.set_qmcpack_qmc_mo_energy(qph5['qmcpack/eigenval'][()].tolist())
except AttributeError as err:
print("################################################")
print("# ERROR: problem copying QMCPACK data to ezfio #")
print("# make sure qmcpack plugin is built #")
print("################################################")
#print(f"AttributeError: {err}")
print("to create ezfio without qmcpack data, use 'qp_convert_h5_to_ezfio --noqmc'")
raise
@ -619,14 +629,14 @@ if __name__ == '__main__':
ARGUMENTS = docopt(__doc__)
FILE = get_full_path(ARGUMENTS['FILE'])
qmcpack = False
qmcpack = True
if ARGUMENTS["--output"]:
EZFIO_FILE = get_full_path(ARGUMENTS["--output"])
else:
EZFIO_FILE = "{0}.ezfio".format(FILE)
if ARGUMENTS["--qmc"]:
qmcpack = True
if ARGUMENTS["--noqmc"]:
qmcpack = False
with h5py.File(FILE,'r') as qph5:
do_kpts = ('kconserv' in qph5['nuclei'].keys())
if (do_kpts):