Merge pull request #297 from TheoChem-VU/densfjob-improvements

Improvements related to `DensfJob`
TheoChem-VU · Aug 23, 2024 · 3398526 · 3398526
2 parents 5940b8e + 2d38bfe
commit 3398526
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Showing 2 changed files with 9 additions and 7 deletions.
diff --git a/src/tcutility/job/__init__.py b/src/tcutility/job/__init__.py
@@ -1,7 +1,7 @@
 from . import postscripts  # noqa: F401
 from .generic import Job  # noqa: F401
 from .ams import AMSJob  # noqa: F401
-from .adf import ADFJob, ADFFragmentJob  # noqa: F401
+from .adf import ADFJob, ADFFragmentJob, DensfJob  # noqa: F401
 from .dftb import DFTBJob  # noqa: F401
 from .crest import CRESTJob, QCGJob  # noqa: F401
 from .xtb import XTBJob  # noqa: F401

diff --git a/src/tcutility/job/adf.py b/src/tcutility/job/adf.py
@@ -525,9 +525,9 @@ def orbital(self, orbital: 'pyfmo.orbitals.sfo.SFO' or 'pyfmo.orbitals.mo.MO'):
         '''
         import pyfmo
 
-        if isinstance(orbital, pyfmo.orbitals.sfo.SFO):
+        if isinstance(orbital, (pyfmo.orbitals.sfo.SFO, pyfmo.orbitals2.objects.SFO)):
             self._sfos.append(orbital)
-        elif isinstance(orbital, pyfmo.orbitals.mo.MO):
+        elif isinstance(orbital, (pyfmo.orbitals.mo.MO, pyfmo.orbitals2.objects.MO)):
             self._mos.append(orbital)
         else:
             raise ValueError(f'Unknown object {orbital} of type{type(orbital)}. It should be a pyfmo.orbitals.sfo.SFO or pyfmo.orbitals.mos.MO object.')
@@ -552,7 +552,7 @@ def _setup_job(self):
             if len(self._mos) > 0:
                 inpf.write('Orbitals SCF\n')
                 for orb in self._mos:
-                    inpf.write(f'    {orb.symmetry} {orb.index}\n')
+                    inpf.write(f'    {orb.symmetry} {orb.index_in_symlabel + 1}\n')
                 inpf.write('END\n')
 
             if len(self._sfos) > 0:
@@ -582,11 +582,13 @@ def output_cub_paths(self):
         cuboutput = f'{os.path.split(self.settings.ADFFile)[0]}/{self.settings.grid}'
 
         for mo in self._mos:
-            paths.append(f'{cuboutput}%SCF_{mo.symmetry}%{mo.index}.cub')
+            spin_part = '' if mo.spin == 'AB' else f'_{mo.spin}'
+            paths.append(f'{cuboutput}%SCF_{mo.symmetry}{spin_part}%{mo.index_in_symlabel + 1}.cub')
 
         for sfo in self._sfos:
-            paths.append(f'{cuboutput}%SFO_{sfo.symmetry}%{sfo.index}.cub')
-
+            spin_part = '' if sfo.spin == 'AB' else f'_{sfo.spin}'
+            paths.append(f'{cuboutput}%SFO_{sfo.symmetry}{spin_part}%{sfo.index}.cub')
+        print(paths)
         return paths
 
     def can_skip(self):