gamess efmo

qcengine/programs/gamess/harvester.py

@@ -72,7 +72,12 @@ def harvest(
  return_hess = mill.align_hessian(np.array(calc_hess))
 
  else:
- raise ValueError("""No coordinate information extracted from gamess output.""")
+ if module == "fmo":
+ return_mol = in_mol
+ return_grad = None
+ return_hess = None
+ else:
+ raise ValueError("""No coordinate information extracted from gamess output.""")
 
  return qcvars, return_hess, return_grad, return_mol, module
 
@@ -114,6 +119,7 @@ def harvest_output(outtext):
  pass_grad.append(gamessgrad)
 
  retindx = -1 if pass_coord[-1] else -2
+ if module == "fmo": retindx = -1
  return pass_qcvar[retindx], pass_coord[retindx], pass_grad[retindx], module
 
 
@@ -626,6 +632,19 @@ def harvest_outfile_pass(outtext):
  [Decimal(mobj_dipole.group(1)), Decimal(mobj_dipole.group(2)), Decimal(mobj_dipole.group(3))]
  )
 
+ # Process EFMO
+ mobj_efmo = re.search(
+ # fmt: off
+ r'The best FMO energy is' + r'\s+' + NUMBER,
+ # fmt: on
+ outtext,
+ re.MULTILINE | re.DOTALL,
+ )
+ if mobj_efmo:
+ qcvar["CURRENT ENERGY"] = Decimal(mobj_efmo.group(1))
+ return qcvar, qcvar_coord, qcvar_grad, "fmo"
+
+
  # Process CURRENT Energies
  if "HF TOTAL ENERGY" in qcvar:
  qcvar["CURRENT REFERENCE ENERGY"] = qcvar["HF TOTAL ENERGY"]

qcengine/programs/gamess/keywords.py

@@ -14,6 +14,9 @@ def format_keyword(keyword: str, val: Any, lop_off: bool = True) -> Tuple[str, s
  elif str(val) == "False":
  text += ".false."
 
+ elif isinstance(val, list):
+ text += ",".join(map(str, val))
+
  # No Transform
  else:
  text += str(val).lower()
@@ -34,11 +37,19 @@ def format_keywords(keywords: Dict[str, Any]) -> str:
 
  grouped_lines = {}
  for group, opts in sorted(grouped_options.items()):
+ is_block = False
  line = []
  line.append(f"${group.lower()}")
  for key, val in sorted(grouped_options[group].items()):
- line.append("=".join(format_keyword(key, val, lop_off=False)))
+ if key == "":
+ is_block = True
+ line.extend(val.split("\n"))
+ else:
+ line.append("=".join(format_keyword(key, val, lop_off=False)))
  line.append("$end\n")
- grouped_lines[group] = textwrap.fill(" ".join(line), initial_indent=" ", subsequent_indent=" ")
+ if is_block:
+ grouped_lines[group] = "\n".join(" " + ln for ln in line)
+ else:
+ grouped_lines[group] = textwrap.fill(" ".join(line), initial_indent=" ", subsequent_indent=" ")
 
  return "\n".join(grouped_lines.values()) + "\n"

qcengine/programs/gamess/runner.py

@@ -7,6 +7,7 @@
 
 from qcelemental.models import AtomicInput, AtomicResult, BasisSet, Provenance
 from qcelemental.util import safe_version, which
+from qcelemental import periodictable
 
 from ...exceptions import InputError, UnknownError
 from ...util import execute
@@ -102,6 +103,15 @@ def build_input(
  molcmd, moldata = input_model.molecule.to_string(dtype="gamess", units="Bohr", return_data=True)
  opts.update(moldata["keywords"])
 
+ # Split molecule $data for fmo/efmo
+ if opts.get("fmo__iefmo", None) is not None:
+ molcmd = molcmd.split("\n")
+ datacmd, fmoxyzcmd = molcmd[:3], molcmd[3:]
+ datacmd.extend(f" {el} {periodictable.to_atomic_number(el)}" for el in set(input_model.molecule.symbols))
+ datacmd.append(" $end")
+ fmoxyzcmd.insert(0, " $fmoxyz")
+ molcmd = "\n".join(fmoxyzcmd) + "\n".join(datacmd) + "\n"
+
  # Handle calc type and quantum chemical method
  opts.update(muster_modelchem(input_model.model.method, input_model.driver.derivative_int()))