Merge pull request #326 from TheoChem-VU/325-change-sfositeenergies-t…

…o-fmatsfo Changed default print option `SFOSiteEnergies` to `FmatSFO` in `ADFJob`
TheoChem-VU · Oct 21, 2024 · fd5fefd · fd5fefd
2 parents b458685 + bf93c71
commit fd5fefd
Showing 1 changed file with 5 additions and 5 deletions.
diff --git a/src/tcutility/job/adf.py b/src/tcutility/job/adf.py
@@ -22,7 +22,7 @@ def __init__(self, *args, **kwargs):
         self.single_point()
 
         # by default print the fock matrix
-        self.settings.input.adf.print = "SFOSiteEnergies"
+        self.settings.input.adf.print = "FmatSFO"
         super().__init__(*args, **kwargs)
 
     def __str__(self):
@@ -451,13 +451,13 @@ def run(self):
                 self.dependency(child)
                 log.flow(f'SlurmID:  {child.slurm_job_id}', ['straight', 'skip', 'end'])
                 log.flow()
-                
+
             if self.decompose_elstat:
                 child_STOFIT = ADFJob(child)
                 child_STOFIT.name += '_STOFIT'
                 elstat_jobs[child_STOFIT.name] = child_STOFIT
                 child_STOFIT.settings.input.adf.STOFIT = ''
-                child_STOFIT.settings.input.adf.PRINT = 'SFOSiteEnergies Elstat'
+                child_STOFIT.settings.input.adf.PRINT = 'FmatSFO Elstat'
                 child_STOFIT.settings.input.adf.pop("NumericalQuality")
                 child_STOFIT.settings.input.adf.BeckeGrid.Quality = "Excellent"
 
@@ -480,7 +480,7 @@ def run(self):
                 child_NoElectrons.name += '_NoElectrons'
                 elstat_jobs[child_NoElectrons.name] = child_NoElectrons
                 child_NoElectrons.settings.input.adf.STOFIT = ''
-                child_NoElectrons.settings.input.adf.PRINT = 'SFOSiteEnergies Elstat'
+                child_NoElectrons.settings.input.adf.PRINT = 'FmatSFO Elstat'
                 child_NoElectrons.charge(molecule.number_of_electrons(child_NoElectrons._molecule))
                 child_NoElectrons.spin_polarization(0)
                 child_NoElectrons.settings.input.adf.pop("NumericalQuality")
@@ -561,7 +561,7 @@ def run(self):
             for frag_name in frag_names:
                 self.settings.input.adf.fragments[frag_name + '_STOFIT'] = j(elstat_jobs['frag_' + frag_name + '_STOFIT'].workdir, 'adf.rkf')
             self.settings.input.adf.STOFIT = ''
-            self.settings.input.adf.PRINT = 'SFOSiteEnergies Elstat'
+            self.settings.input.adf.PRINT = 'FmatSFO Elstat'
 
             log.flow(log.Emojis.good + ' Submitting complex with STOFIT', ['split'])
             super().run()