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https://github.com/QuantumPackage/qp2.git
synced 2024-08-25 13:41:47 +02:00
changed converter default behavior for qmc
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parent
9f58d723e3
commit
645911c910
@ -3,12 +3,12 @@
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convert hdf5 output (e.g. from PySCF) to ezfio
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convert hdf5 output (e.g. from PySCF) to ezfio
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Usage:
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Usage:
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qp_convert_h5_to_ezfio [--qmc] [-o EZFIO_DIR] FILE
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qp_convert_h5_to_ezfio [--noqmc] [-o EZFIO_DIR] FILE
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Options:
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Options:
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-o --output=EZFIO_DIR Produced directory
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-o --output=EZFIO_DIR Produced directory
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by default is FILE.ezfio
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by default is FILE.ezfio
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--qmc include basis, cell, etc. for QMCPACK
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--noqmc don't include basis, cell, etc. for QMCPACK
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"""
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"""
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from ezfio import ezfio
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from ezfio import ezfio
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@ -138,7 +138,7 @@ def convert_mol(filename,qph5path):
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return
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return
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def convert_kpts(filename,qph5path,qmcpack=False):
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def convert_kpts(filename,qph5path,qmcpack=True):
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ezfio.set_file(filename)
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ezfio.set_file(filename)
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ezfio.set_nuclei_is_complex(True)
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ezfio.set_nuclei_is_complex(True)
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@ -275,7 +275,9 @@ def convert_kpts(filename,qph5path,qmcpack=False):
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##########################################
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##########################################
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if qmcpack:
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if qmcpack:
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try:
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with h5py.File(qph5path,'r') as qph5:
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with h5py.File(qph5path,'r') as qph5:
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ezfio.set_qmcpack2_qmc_nshell(qph5['qmcpack'].attrs['qmc_nshell'])
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ezfio.set_qmcpack_qmc_nshell(qph5['qmcpack'].attrs['qmc_nshell'])
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ezfio.set_qmcpack_qmc_nshell(qph5['qmcpack'].attrs['qmc_nshell'])
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ezfio.set_qmcpack_qmc_prim_num_max(qph5['qmcpack'].attrs['qmc_prim_num_max'])
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ezfio.set_qmcpack_qmc_prim_num_max(qph5['qmcpack'].attrs['qmc_prim_num_max'])
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ezfio.set_qmcpack_qmc_nucl(qph5['qmcpack/qmc_nucl'][()].tolist())
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ezfio.set_qmcpack_qmc_nucl(qph5['qmcpack/qmc_nucl'][()].tolist())
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@ -288,6 +290,14 @@ def convert_kpts(filename,qph5path,qmcpack=False):
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ezfio.set_qmcpack_supertwist(qph5['qmcpack/Super_Twist'][()].tolist())
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ezfio.set_qmcpack_supertwist(qph5['qmcpack/Super_Twist'][()].tolist())
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ezfio.set_qmcpack_latticevectors(qph5['qmcpack/LatticeVectors'][()].tolist())
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ezfio.set_qmcpack_latticevectors(qph5['qmcpack/LatticeVectors'][()].tolist())
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ezfio.set_qmcpack_qmc_mo_energy(qph5['qmcpack/eigenval'][()].tolist())
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ezfio.set_qmcpack_qmc_mo_energy(qph5['qmcpack/eigenval'][()].tolist())
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except AttributeError as err:
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print("################################################")
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print("# ERROR: problem copying QMCPACK data to ezfio #")
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print("# make sure qmcpack plugin is built #")
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print("################################################")
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#print(f"AttributeError: {err}")
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print("to create ezfio without qmcpack data, use 'qp_convert_h5_to_ezfio --noqmc'")
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raise
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@ -619,14 +629,14 @@ if __name__ == '__main__':
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ARGUMENTS = docopt(__doc__)
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ARGUMENTS = docopt(__doc__)
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FILE = get_full_path(ARGUMENTS['FILE'])
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FILE = get_full_path(ARGUMENTS['FILE'])
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qmcpack = False
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qmcpack = True
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if ARGUMENTS["--output"]:
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if ARGUMENTS["--output"]:
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EZFIO_FILE = get_full_path(ARGUMENTS["--output"])
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EZFIO_FILE = get_full_path(ARGUMENTS["--output"])
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else:
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else:
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EZFIO_FILE = "{0}.ezfio".format(FILE)
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EZFIO_FILE = "{0}.ezfio".format(FILE)
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if ARGUMENTS["--qmc"]:
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if ARGUMENTS["--noqmc"]:
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qmcpack = True
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qmcpack = False
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with h5py.File(FILE,'r') as qph5:
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with h5py.File(FILE,'r') as qph5:
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do_kpts = ('kconserv' in qph5['nuclei'].keys())
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do_kpts = ('kconserv' in qph5['nuclei'].keys())
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if (do_kpts):
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if (do_kpts):
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