diff --git a/utils/afqmctools/afqmctools/inputs/from_pyscf.py b/utils/afqmctools/afqmctools/inputs/from_pyscf.py index 8bdfd29e8..faf5cf462 100644 --- a/utils/afqmctools/afqmctools/inputs/from_pyscf.py +++ b/utils/afqmctools/afqmctools/inputs/from_pyscf.py @@ -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): diff --git a/utils/afqmctools/bin/pyscf_to_afqmc.py b/utils/afqmctools/bin/pyscf_to_afqmc.py index edb7f4535..a4eb8db98 100755 --- a/utils/afqmctools/bin/pyscf_to_afqmc.py +++ b/utils/afqmctools/bin/pyscf_to_afqmc.py @@ -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,