JK: Fixes mem/df jk for exact integral post-scf

psi4 · May 15, 2018 · 1707b5b · 1707b5b
1 parent 9994682
commit 1707b5b
Showing 1 changed file with 3 additions and 3 deletions.
diff --git a/psi4/driver/procrouting/proc_util.py b/psi4/driver/procrouting/proc_util.py
@@ -52,7 +52,7 @@ def scf_set_reference_local(name, is_dft=False):
 
     # Alter reference name if needed
     user_ref = core.get_option('SCF', 'REFERENCE')
-    
+
     sup = build_superfunctional_from_dictionary(functionals[name], 1, 1, True)[0]
     if sup.needs_xc() or is_dft:
         if (user_ref == 'RHF'):
@@ -100,7 +100,7 @@ def check_iwl_file_from_scf_type(scf_type, wfn):
     """
 
 
-    if scf_type in ['DF', 'CD', 'PK', 'DIRECT']:
+    if scf_type in ['DF', 'DISK_DF', 'MEM_DF', 'CD', 'PK', 'DIRECT']:
         mints = core.MintsHelper(wfn.basisset())
         if core.get_global_option("RELATIVISTIC") in ["X2C", "DKH"]:
             rel_bas = core.BasisSet.build(wfn.molecule(), "BASIS_RELATIVISTIC",
@@ -117,7 +117,7 @@ def check_non_symmetric_jk_density(name):
     Ensure non-symmetric density matrices are supported for the selected JK routine.
     """
     scf_type = core.get_option('SCF', 'SCF_TYPE')
-    supp_jk_type = ['DF', 'CD', 'PK', 'DIRECT', 'OUT_OF_CORE']
+    supp_jk_type = ['DF', 'DISK_DF', 'MEM_DF', 'CD', 'PK', 'DIRECT', 'OUT_OF_CORE']
     supp_string = ', '.join(supp_jk_type[:-1]) + ', or ' + supp_jk_type[-1] + '.'
 
     if scf_type not in supp_jk_type: