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Merge pull request #2297 from shivupa/remove_afqmc_gdf_option 

Finish removing gdf option for afqmctools
This commit is contained in:
Paul R. C. Kent 2020-02-10 13:26:09 -05:00 committed by GitHub
parent 7e7a6869aa 5bfb891b12
commit e11e100afb
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2 changed files with 2 additions and 2 deletions
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2
utils/afqmctools/afqmctools/inputs/from_pyscf.py
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@ -19,7 +19,7 @@ from afqmctools.wavefunction.pbc import write_wfn_pbc
def write_qmcpack(chkfile, hamil_file, threshold, comm=None,
ortho_ao=False, gdf=False, kpoint=False, verbose=False,
ortho_ao=False, kpoint=False, verbose=False,
cas=None, qmc_input=None, wfn_file=None,
write_hamil=True, ndet_max=None, real_chol=False,
phdf=False, low=0.1, high=0.95, dense=False):

2
utils/afqmctools/bin/pyscf_to_afqmc.py
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@ -136,7 +136,7 @@ def main(args):
write_qmcpack(options.chk_file, options.hamil_file, options.thresh,
comm=comm,
ortho_ao=options.ortho_ao,
kpoint=options.kpoint_sym, gdf=options.gdf,
kpoint=options.kpoint_sym,
verbose=options.verbose, cas=options.cas,
qmc_input=options.qmc_input,
wfn_file=options.wfn_file,