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turning off iwl integrals for DF-DFCT

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hokru committed Feb 7, 2018
1 parent a7fc050 commit ce7e0c36b1d2232cda89a4fd6bd7bf96ae2df9a1
Showing with 5 additions and 3 deletions.
  1. +5 −3 psi4/driver/procrouting/proc.py
@@ -1456,11 +1456,13 @@ def run_dcft(name, **kwargs):
"JKFIT", core.get_global_option('BASIS'),
puream=ref_wfn.basisset().has_puream())
ref_wfn.set_basisset("DF_BASIS_SCF", scf_aux_basis)
dcft_wfn = core.dcft(ref_wfn)
# Ensure IWL files have been written
proc_util.check_iwl_file_from_scf_type(core.get_option('SCF', 'SCF_TYPE'), ref_wfn)
else:
# Ensure IWL files have been written for non DF-DCFT
proc_util.check_iwl_file_from_scf_type(core.get_option('SCF', 'SCF_TYPE'), ref_wfn)
dcft_wfn = core.dcft(ref_wfn)
dcft_wfn = core.dcft(ref_wfn)
return dcft_wfn

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