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working on rmg converter
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parent
272f7fdc30
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@ -3,13 +3,13 @@
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convert hdf5 output (e.g. from PySCF) to ezfio
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Usage:
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qp_convert_h5_to_ezfio [--noqmc] [-o EZFIO_DIR] FILE
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qp_convert_h5_to_ezfio [--noqmc] [--rmg] [-o EZFIO_DIR] FILE
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Options:
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-o --output=EZFIO_DIR Produced directory
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by default is FILE.ezfio
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--noqmc don't include basis, cell, etc. for QMCPACK
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-cd h5 contains cholesky decomposition informatin, these h5 result from RMG and the pyscf AFQMC converter of QMCPACK.
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--rmg h5 contains cholesky decomposition informatin, these h5 result from RMG and the pyscf AFQMC converter of QMCPACK.
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"""
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from ezfio import ezfio
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@ -175,6 +175,7 @@ def convert_mol(filename,qph5path):
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return
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def convert_kpts_cd(filename,qph5path,qmcpack=True):
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import json
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ezfio.set_file(filename)
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ezfio.set_nuclei_is_complex(True)
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@ -275,7 +276,7 @@ def convert_kpts_cd(filename,qph5path,qmcpack=True):
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unique_k_idx.append(int(i[1:])+1)
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kpt_sparse_map = np.zeros(kpt_num)
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for i in range(kpt_num):
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if i+1 is in uniq_k_idx:
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if i+1 in uniq_k_idx:
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kpt_sparse_map[i] = i+1
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else:
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kpt_sparse_map[i] = -minusk[i]
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@ -295,7 +296,7 @@ def convert_kpts_cd(filename,qph5path,qmcpack=True):
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##########################################
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# should this be in ao_basis? ao_two_e_ints?
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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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nchol_per_kpt = qph5['Hamiltonian']['NCholPerKP'][:]
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nchol_per_kpt = nchol_per_kpt[nchol_per_kpt != 0]
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nchol_per_kpt_max = max(nchol_per_kpt)
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@ -871,6 +872,7 @@ if __name__ == '__main__':
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FILE = get_full_path(ARGUMENTS['FILE'])
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qmcpack = True
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rmg = False
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if ARGUMENTS["--output"]:
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EZFIO_FILE = get_full_path(ARGUMENTS["--output"])
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else:
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@ -881,10 +883,13 @@ if __name__ == '__main__':
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if ARGUMENTS["--rmg"]:
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rmg = True
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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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if (do_kpts):
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try:
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do_kpts = ('kconserv' in qph5['nuclei'].keys())
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except:
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do_kpts = False
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if (do_kpts or rmg):
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print("converting HDF5 to EZFIO for periodic system")
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if cd:
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if rmg:
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print("Using RMG and AFQMC h5")
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convert_kpts_cd(EZFIO_FILE,FILE,qmcpack)
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else:
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