Fix bug for kUHF and consistent conversion of ROHF to UHF

BoothGroup · Mar 1, 2024 · 14fc95a · 14fc95a
1 parent e611839
commit 14fc95a
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Showing 3 changed files with 6 additions and 6 deletions.
diff --git a/vayesta/dmet/__init__.py b/vayesta/dmet/__init__.py
@@ -21,9 +21,9 @@
 
 def DMET(mf, *args, **kwargs):
     """Determine restricted or unrestricted by inspection of mean-field object"""
-    if isinstance(mf, pyscf.scf.uhf.UHF):
+    if isinstance(mf, pyscf.scf.uhf.UHF) or isinstance(mf, pyscf.pbc.scf.kuhf.KUHF):
         return UDMET(mf, *args, **kwargs)
-    elif isinstance(mf, pyscf.scf.rohf.ROHF):
+    elif isinstance(mf, pyscf.scf.rohf.ROHF) or isinstance(mf, pyscf.pbc.scf.krohf.KROHF):
         log.warning("Converting ROHF reference to UHF")
         return UDMET(mf.to_uhf(), *args, **kwargs)
     return RDMET(mf, *args, **kwargs)
diff --git a/vayesta/edmet/__init__.py b/vayesta/edmet/__init__.py
@@ -15,9 +15,9 @@
 
 def EDMET(mf, *args, **kwargs):
     """Determine restricted or unrestricted by inspection of mean-field object"""
-    if isinstance(mf, pyscf.scf.uhf.UHF):
+    if isinstance(mf, pyscf.scf.uhf.UHF) or isinstance(mf, pyscf.pbc.scf.kuhf.KUHF):
         return UEDMET(mf, *args, **kwargs)
-    elif isinstance(mf, pyscf.scf.rohf.ROHF):
+    elif isinstance(mf, pyscf.scf.rohf.ROHF) or isinstance(mf, pyscf.pbc.scf.krohf.KROHF):
         log.warning("Converting ROHF reference to UHF")
         return UEMET(mf.to_uhf(), *args, **kwargs)
     return REDMET(mf, *args, **kwargs)
diff --git a/vayesta/ewf/__init__.py b/vayesta/ewf/__init__.py
@@ -16,9 +16,9 @@
 
 def EWF(mf, *args, **kwargs):
     """Determine restricted or unrestricted by inspection of mean-field object"""
-    if isinstance(mf, pyscf.scf.uhf.UHF):
+    if isinstance(mf, pyscf.scf.uhf.UHF) or isinstance(mf, pyscf.pbc.scf.kuhf.KUHF):
         return UEWF(mf, *args, **kwargs)
-    elif isinstance(mf, pyscf.scf.rohf.ROHF):
+    elif isinstance(mf, pyscf.scf.rohf.ROHF) or isinstance(mf, pyscf.pbc.scf.krohf.KROHF):
         log.warning("Converting ROHF reference to UHF")
         return UEWF(mf.to_uhf(), *args, **kwargs)
     return REWF(mf, *args, **kwargs)