Merge pull request #244 from loriab/stdsuite2

standard suite expansions

Author: loriab

qcengine/programs/cfour/harvester.py

@@ -487,6 +487,8 @@ def harvest_outfile_pass(outtext):
         print("matched ccsd(t) ncc v2")
         psivar["(T) CORRECTION ENERGY"] = mobj.group("tcorr")
         psivar["[T] CORRECTION ENERGY"] = mobj.group("bkttcorr")
+        psivar["CCSD(T) TOTAL ENERGY"] = psivar["(T) CORRECTION ENERGY"] + psivar["CCSD TOTAL ENERGY"]
+        psivar["CCSD(T) CORRELATION ENERGY"] = psivar["(T) CORRECTION ENERGY"] + psivar["CCSD CORRELATION ENERGY"]
 
     # Process DBOC
     mobj = re.search(
@@ -516,9 +518,16 @@ def harvest_outfile_pass(outtext):
     )
     if mobj:  # PRINT=2 to get SCS-CC components
         print("matched scscc")
-        psivar["%s SAME-SPIN CORRELATION ENERGY" % (mobj.group("iterCC"))] = Decimal(mobj.group(3)) + Decimal(
-            mobj.group(4)
-        )
+        if float(mobj.group(4)) == 0.0:
+            ss = 2 * Decimal(mobj.group(3))
+        else:
+            ss = Decimal(mobj.group(3)) + Decimal(mobj.group(4))
+
+        if not (
+            re.search(r"executable xvcc finished", outtext)
+            and re.search(r"The reference state is a ROHF wave function.", outtext)
+        ):
+            psivar["%s SAME-SPIN CORRELATION ENERGY" % (mobj.group("iterCC"))] = ss
         psivar["%s OPPOSITE-SPIN CORRELATION ENERGY" % (mobj.group("iterCC"))] = mobj.group(5)
         psivar["%s CORRELATION ENERGY" % (mobj.group("iterCC"))] = mobj.group(6)
 
@@ -848,10 +857,11 @@ def harvest(p4Mol, c4out, **largs):
     retMol = None if p4Mol else grdMol
 
     if oriDip is not None:
+        outPsivar["CURRENT DIPOLE"] = oriDip
         oriDip *= qcel.constants.dipmom_au2debye
-        outPsivar["CURRENT DIPOLE X"] = oriDip[0]
-        outPsivar["CURRENT DIPOLE Y"] = oriDip[1]
-        outPsivar["CURRENT DIPOLE Z"] = oriDip[2]
+        # outPsivar["CURRENT DIPOLE X"] = oriDip[0]
+        # outPsivar["CURRENT DIPOLE Y"] = oriDip[1]
+        # outPsivar["CURRENT DIPOLE Z"] = oriDip[2]
         # outPsivar['CURRENT DIPOLE X'] = str(oriDip[0] * psi_dipmom_au2debye)
         # outPsivar['CURRENT DIPOLE Y'] = str(oriDip[1] * psi_dipmom_au2debye)
         # outPsivar['CURRENT DIPOLE Z'] = str(oriDip[2] * psi_dipmom_au2debye)

qcengine/programs/cfour/runner.py

@@ -136,8 +136,10 @@ def parse_output(
 
         if c4grad is not None:
             qcvars["CURRENT GRADIENT"] = c4grad
+            qcvars[f"{input_model.model.method.upper()[3:]} TOTAL GRADIENT"] = c4grad
 
         if c4hess is not None:
+            qcvars[f"{input_model.model.method.upper()[3:]} TOTAL HESSIAN"] = c4hess
             qcvars["CURRENT HESSIAN"] = c4hess
 
         if input_model.driver.upper() == "PROPERTIES":

qcengine/programs/nwchem/runner.py

@@ -231,6 +231,7 @@ def parse_output(
         qcvars, nwhess, nwgrad, nwmol, version, errorTMP = harvest(input_model.molecule, stdout, **outfiles)
 
         if nwgrad is not None:
+            qcvars[f"{input_model.model.method.upper()[4:]} TOTAL GRADIENT"] = nwgrad
             qcvars["CURRENT GRADIENT"] = nwgrad
         if nwhess is not None:
             qcvars["CURRENT HESSIAN"] = nwhess

qcengine/programs/psi4.py

@@ -199,8 +199,10 @@ def compute(self, input_model: "AtomicInput", config: "TaskConfig") -> "AtomicRe
                         output_data = psi4.schema_wrapper.run_qcschema(input_model).dict()
                     else:
                         output_data = psi4.schema_wrapper.run_qcschema(input_model, postclean=False).dict()
-                    output_data["extras"]["psiapi_evaluated"] = True
+                    # success here means execution returned. output_data may yet be qcel.models.AtomicResult or qcel.models.FailedOperation
                     success = True
+                    if output_data["success"]:
+                        output_data["extras"]["psiapi_evaluated"] = True
                     psi4.core.IOManager.shared_object().set_default_path(orig_scr)
                 else:
                     run_cmd = [