Gaussian 16/09: offer solvation (SCRF) for HF as well (#98)

Reported from a live session as "there's NO solvent option anywhere".
It was not missing altogether -- it was gated by theory category, and
the gating was wrong: Gaussian offered SCRF only for DFT and MP, so a
plain HF job had none. Measured with tests/dialogs, which runs the real
dialogs once per category and records every widget they build.

Gaussian's SCRF works with HF -- "#p HF/6-31G* SCRF(PCM)" is an
ordinary calculation, and for many people the first solvated job they
would try. The generator side was never the blocker: ai.gauss{09,16}'s
SCRFOptions is driven by UseSCRF/SCRF/Solvent, none of which is
theory-specific. The box simply lived inside the DFT and MP branches.

The block was duplicated verbatim in both branches, so it is now one
addSolvationBox() method called from DFT, MP and SCF. The refactor was
checked to be behaviour-neutral before SCF was added: DFT and MP built
exactly the same widgets as before.

CheckDependency()'s guard is extended to match, and says why it has to:
naming a category that does not build the widgets dereferences
attributes that do not exist and takes the whole dialog down -- which
is precisely what ged03theory.py did, fixed earlier this week.

Verified per category: SCF/DFT/MP now all build UseSCRF and Solvent
with no construction error; CC and CI deliberately unchanged, since
whether they should have it is a separate question left on #98.

Not applied to ged03/ged98: both codes are disconnected from the New
Calculation menu, so the same change there is unverifiable and
pointless until they are reconnected.

Co-Authored-By: Claude Opus 5 (1M context) <noreply@anthropic.com>
Claude-Session: https://claude.ai/code/session_01EFMUNbw2UpRPmgsqviAowb

Author: andy

scripts/codereg/ged09theory.py

@@ -385,90 +385,11 @@ def __init__(self,parent,helpURL=""):
 
             self.panelSizer.Add(dftSizer)
 
-            # Theory options solvation -CAO
-            sovSizer = EcceBoxSizer(self,
-                                    label = "Solvation",
-                                    cols = 2)
-            sovLeftSizer = EcceVBoxSizer()
-            sovRightSizer = EcceVBoxSizer()
-
-
-            # Use solvation
-            self.useSCRF = EcceCheckBox(self, #useCosmo
-                                         label = " Use SCRF",
-                                         name = "ES.Theory.SCF.UseSCRF",
-                                         default = False)
-            sovLeftSizer.AddWidget(self.useSCRF,
-                                   border = EcceGlobals.BorderDefault)
-            # SCRF type
-            scrfChoice = ["PCM",
-                          "CPCM",
-                          "IPCM",
-                          "SCIPCM",
-                          "SMD",
-                          "Dipole"]
-            self.scrf = EcceComboBox(self,
-                                        choices = scrfChoice,
-                                        name = "ES.Theory.SCF.SCRF",
-                                        label = "SCRF type:",
-                                        default = 0)
-            sovRightSizer.AddWidget(self.scrf,
-                                    border = EcceGlobals.BorderDefault)
-            # Solvent type 
-            solventChoice = ["Water",
-                             "Acetonitrile",
-                             "Methanol",
-                             "Ethanol",
-                             "Manual",
-                             "1,4-Dioxane",
-                             "methylcyclohexane",
-                             "Benzene",
-                             "Chloroform",
-                             "Diethylether",
-                             "Dichloromethane",
-                             "Dichloroethane",
-                             "Carbontetrachloride",
-                             "Toluene",
-                             "Chlorobenzene",
-                             "Nitromethane",
-                             "Heptane",
-                             "Aniline",
-                             "Acetone",
-                             "Tetrahydrofuran",
-                             "Dimethylsulfoxide",
-                             "Argon",
-                             "Krypton",
-                             "Xenon",
-                             "n-Octanol",
-                             "1-Butanol",
-                             "Cyclohexane",
-                             "Isoquinoline",
-                             "Quinoline",
-							 "n,n-dimethylformamide",
-                             ]
-            self.solvent = EcceComboBox(self,
-                                        choices = solventChoice,
-                                        name = "ES.Theory.SCF.Solvent",
-                                        label = "Solvent:",
-                                        default = 0)
-            sovRightSizer.AddWidget(self.solvent,
-                                    border = EcceGlobals.BorderDefault)
-
-            self.scrfDielec = EcceFloatInput(self,
-                                              default = 78.4,
-                                              name = "ES.Theory.SCF.Dielectric",
-                                              label = "Dielectric Constant:",
-                                              hardRange = "(0..)",
-                                              unit = "Debye")
-            sovRightSizer.AddWidget(self.scrfDielec,
-                                    border = EcceGlobals.BorderDefault)
-
-            sovSizer.AddWidget(sovLeftSizer,
-                               flag = wx.ALL)
-            sovSizer.AddWidget(sovRightSizer,
-                               flag = wx.ALL)
-            self.panelSizer.Add(sovSizer)
-            # End theory options solvation -CAO
+            self.addSolvationBox()
+
+        # Solvation for plain HF as well (issue #98) -- see addSolvationBox.
+        if EcceGlobals.Category == "SCF":
+            self.addSolvationBox()
 
         # THEORY OPTIONS MP
         if EcceGlobals.Category == "MP":
@@ -487,90 +408,7 @@ def __init__(self,parent,helpURL=""):
                                       label = "Computed:")
             mpSizer.AddWidget(self.mpOpt)
             self.panelSizer.Add(mpSizer)
-            # Theory options solvation -CAO
-            sovSizer = EcceBoxSizer(self,
-                                    label = "Solvation",
-                                    cols = 2)
-            sovLeftSizer = EcceVBoxSizer()
-            sovRightSizer = EcceVBoxSizer()
-
-
-            # Use solvation
-            self.useSCRF = EcceCheckBox(self, #useCosmo
-                                         label = " Use SCRF",
-                                         name = "ES.Theory.SCF.UseSCRF",
-                                         default = False)
-            sovLeftSizer.AddWidget(self.useSCRF,
-                                   border = EcceGlobals.BorderDefault)
-            # SCRF type
-            scrfChoice = ["PCM",
-                          "CPCM",
-                          "IPCM",
-                          "SCIPCM",
-                          "SMD",
-                          "Dipole"]
-            self.scrf = EcceComboBox(self,
-                                        choices = scrfChoice,
-                                        name = "ES.Theory.SCF.SCRF",
-                                        label = "SCRF type:",
-                                        default = 0)
-            sovRightSizer.AddWidget(self.scrf,
-                                    border = EcceGlobals.BorderDefault)
-            # Solvent type 
-            solventChoice = ["Water",
-                             "Acetonitrile",
-                             "Methanol",
-                             "Ethanol",
-                             "Manual",
-                             "1,4-Dioxane",
-                             "methylcyclohexane",
-                             "Benzene",
-                             "Chloroform",
-                             "Diethylether",
-                             "Dichloromethane",
-                             "Dichloroethane",
-                             "Carbontetrachloride",
-                             "Toluene",
-                             "Chlorobenzene",
-                             "Nitromethane",
-                             "Heptane",
-                             "Aniline",
-                             "Acetone",
-                             "Tetrahydrofuran",
-                             "Dimethylsulfoxide",
-                             "Argon",
-                             "Krypton",
-                             "Xenon",
-                             "n-Octanol",
-                             "1-Butanol",
-                             "Cyclohexane",
-                             "Isoquinoline",
-                             "Quinoline",
-							 "n,n-dimethylformamide",
-                             ]
-            self.solvent = EcceComboBox(self,
-                                        choices = solventChoice,
-                                        name = "ES.Theory.SCF.Solvent",
-                                        label = "Solvent:",
-                                        default = 0)
-            sovRightSizer.AddWidget(self.solvent,
-                                    border = EcceGlobals.BorderDefault)
-
-            self.scrfDielec = EcceFloatInput(self,
-                                              default = 78.4,
-                                              name = "ES.Theory.SCF.Dielectric",
-                                              label = "Dielectric Constant:",
-                                              hardRange = "(0..)",
-                                              unit = "Debye")
-            sovRightSizer.AddWidget(self.scrfDielec,
-                                    border = EcceGlobals.BorderDefault)
-
-            sovSizer.AddWidget(sovLeftSizer,
-                               flag = wx.ALL)
-            sovSizer.AddWidget(sovRightSizer,
-                               flag = wx.ALL)
-            self.panelSizer.Add(sovSizer)
-            # End theory options solvation -CAO            
+            self.addSolvationBox()            
         # THEORY OPTIONS CC
         if EcceGlobals.Category == "CC":
             ccSizer = EcceBoxSizer(self,
@@ -692,6 +530,100 @@ def __init__(self,parent,helpURL=""):
 
         self.AddButtons()
 
+
+    def addSolvationBox(self):
+        """Build the SCRF solvation box.
+
+        Duplicated verbatim in the DFT and MP branches and absent
+        everywhere else, so a plain HF job had no solvation UI at all --
+        even though Gaussian's SCRF works fine with HF and ai.gauss09's
+        SCRFOptions is not theory-specific (issue #98).
+        """
+        # Theory options solvation -CAO
+        sovSizer = EcceBoxSizer(self,
+                                label = "Solvation",
+                                cols = 2)
+        sovLeftSizer = EcceVBoxSizer()
+        sovRightSizer = EcceVBoxSizer()
+
+
+        # Use solvation
+        self.useSCRF = EcceCheckBox(self, #useCosmo
+                                     label = " Use SCRF",
+                                     name = "ES.Theory.SCF.UseSCRF",
+                                     default = False)
+        sovLeftSizer.AddWidget(self.useSCRF,
+                               border = EcceGlobals.BorderDefault)
+        # SCRF type
+        scrfChoice = ["PCM",
+                      "CPCM",
+                      "IPCM",
+                      "SCIPCM",
+                      "SMD",
+                      "Dipole"]
+        self.scrf = EcceComboBox(self,
+                                    choices = scrfChoice,
+                                    name = "ES.Theory.SCF.SCRF",
+                                    label = "SCRF type:",
+                                    default = 0)
+        sovRightSizer.AddWidget(self.scrf,
+                                border = EcceGlobals.BorderDefault)
+        # Solvent type 
+        solventChoice = ["Water",
+                         "Acetonitrile",
+                         "Methanol",
+                         "Ethanol",
+                         "Manual",
+                         "1,4-Dioxane",
+                         "methylcyclohexane",
+                         "Benzene",
+                         "Chloroform",
+                         "Diethylether",
+                         "Dichloromethane",
+                         "Dichloroethane",
+                         "Carbontetrachloride",
+                         "Toluene",
+                         "Chlorobenzene",
+                         "Nitromethane",
+                         "Heptane",
+                         "Aniline",
+                         "Acetone",
+                         "Tetrahydrofuran",
+                         "Dimethylsulfoxide",
+                         "Argon",
+                         "Krypton",
+                         "Xenon",
+                         "n-Octanol",
+                         "1-Butanol",
+                         "Cyclohexane",
+                         "Isoquinoline",
+                         "Quinoline",
+							 "n,n-dimethylformamide",
+                         ]
+        self.solvent = EcceComboBox(self,
+                                    choices = solventChoice,
+                                    name = "ES.Theory.SCF.Solvent",
+                                    label = "Solvent:",
+                                    default = 0)
+        sovRightSizer.AddWidget(self.solvent,
+                                border = EcceGlobals.BorderDefault)
+
+        self.scrfDielec = EcceFloatInput(self,
+                                          default = 78.4,
+                                          name = "ES.Theory.SCF.Dielectric",
+                                          label = "Dielectric Constant:",
+                                          hardRange = "(0..)",
+                                          unit = "Debye")
+        sovRightSizer.AddWidget(self.scrfDielec,
+                                border = EcceGlobals.BorderDefault)
+
+        sovSizer.AddWidget(sovLeftSizer,
+                           flag = wx.ALL)
+        sovSizer.AddWidget(sovRightSizer,
+                           flag = wx.ALL)
+        self.panelSizer.Add(sovSizer)
+        # End theory options solvation -CAO
+
     def CheckDependency(self):
         try:
             self.memorySpin.Enable(self.memoryBox.GetValue())
@@ -712,7 +644,10 @@ def CheckDependency(self):
             self.corrFunc.Enable(not self.xcFunc.GetSelection())
 
         # SCRF solvation -- CAO
-        if EcceGlobals.Category == "DFT" or EcceGlobals.Category == "MP":   
+        # Must match exactly the categories that call addSolvationBox():
+        # naming one that does not build the widgets takes the dialog down.
+        if (EcceGlobals.Category == "DFT" or EcceGlobals.Category == "MP" or
+            EcceGlobals.Category == "SCF"):   
             self.solvent.Enable(self.useSCRF.GetValue())
             self.scrf.Enable(self.useSCRF.GetValue())
             self.scrfDielec.Enable(self.useSCRF.GetValue() and