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nwchem: collect scf dipole #413

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nwchem: collect scf dipole #413

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59 changes: 59 additions & 0 deletions qcengine/programs/nwchem/harvester.py
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Original file line number Diff line number Diff line change
Expand Up @@ -817,6 +817,55 @@ def harvest_outfile_pass(outtext):
logger.debug("matched multiplicity")
out_mult = int(mobj.group(1))

mobj = re.search(
# fmt: off
r"^\s+" + "L x y z total open nuclear" + r"\s*" +
r"^\s+" + "- - - - ----- ---- -------" + r"\s*" +
r"^\s+" + r"0 0 0 0\s+" + r"(?P<chg>" + NUMBER + r")" + r"\s+" + NUMBER + r"\s+" + NUMBER + r"\s*" +
r'(?:.*?)' +
r"^\s+" + r"1 1 0 0\s+" + r"(?P<x>" + NUMBER + r")" + r"\s+" + NUMBER + r"\s+" + NUMBER + r"\s*" +
r"^\s+" + r"1 0 1 0\s+" + r"(?P<y>" + NUMBER + r")" + r"\s+" + NUMBER + r"\s+" + NUMBER + r"\s*" +
r"^\s+" + r"1 0 0 1\s+" + r"(?P<z>" + NUMBER + r")" + r"\s+" + NUMBER + r"\s+" + NUMBER + r"\s*" +
r'(?:.*?)' +
r"^\s+" + r"2 2 0 0\s+" + r"(?P<xx>" + NUMBER + r")" + r"\s+" + NUMBER + r"\s+" + NUMBER + r"\s*" +
r"^\s+" + r"2 1 1 0\s+" + r"(?P<xy>" + NUMBER + r")" + r"\s+" + NUMBER + r"\s+" + NUMBER + r"\s*" +
r"^\s+" + r"2 1 0 1\s+" + r"(?P<xz>" + NUMBER + r")" + r"\s+" + NUMBER + r"\s+" + NUMBER + r"\s*" +
r"^\s+" + r"2 0 2 0\s+" + r"(?P<yy>" + NUMBER + r")" + r"\s+" + NUMBER + r"\s+" + NUMBER + r"\s*" +
r"^\s+" + r"2 0 1 1\s+" + r"(?P<yz>" + NUMBER + r")" + r"\s+" + NUMBER + r"\s+" + NUMBER + r"\s*" +
r"^\s+" + r"2 0 0 2\s+" + r"(?P<zz>" + NUMBER + r")" + r"\s+" + NUMBER + r"\s+" + NUMBER + r"\s*",
# fmt: off
outtext,
re.MULTILINE | re.IGNORECASE,
)
if mobj:
print("matched scf multipole")
print(mobj.groupdict())
print(mobj.groups())
dip = np.array(
[
float(mobj.group("x")) / qcel.constants.dipmom_au2debye,
float(mobj.group("y")) / qcel.constants.dipmom_au2debye,
float(mobj.group("z")) / qcel.constants.dipmom_au2debye,
]
)
psivar["SCF DIPOLE"] = dip
print(dip)
quad = np.array(
[
float(mobj.group("xx")),
float(mobj.group("xy")),
float(mobj.group("xz")),
float(mobj.group("xy")),
float(mobj.group("yy")),
float(mobj.group("yz")),
float(mobj.group("xz")),
float(mobj.group("yz")),
float(mobj.group("zz")),
]
).reshape((3, 3))
print(quad)
psivar["SCF QUADRUPOLE"] = quad

# 3) Initial geometry
mobj = re.search(
# fmt: off
Expand Down Expand Up @@ -1038,6 +1087,8 @@ def harvest_outfile_pass(outtext):
if mobj:
psivar["DIPOLE MOMENT"] = np.array([mobj.group(1), mobj.group(2), mobj.group(3)])
psivar["TOTAL DIPOLE MOMENT"] = mobj.group(4)
psivar["CURRENT DIPOLE"] = psivar["DIPOLE MOMENT"]

# Process CURRENT energies (TODO: needs better way)
if "HF TOTAL ENERGY" in psivar:
psivar["SCF TOTAL ENERGY"] = psivar["HF TOTAL ENERGY"]
Expand Down Expand Up @@ -1121,6 +1172,9 @@ def harvest_outfile_pass(outtext):

psivar[f"N ATOMS"] = len(psivar_coord.symbols)

if "SCF DIPOLE" in psivar and psivar["CURRENT ENERGY"] == psivar["HF TOTAL ENERGY"]:
psivar["CURRENT DIPOLE"] = psivar["SCF DIPOLE"]

return psivar, psivar_coord, psivar_grad, version, module, error


Expand Down Expand Up @@ -1229,4 +1283,9 @@ def harvest(
if out_hess is not None:
return_hess = mill.align_hessian(np.array(out_hess))

if "CURRENT DIPOLE" in qcvars:
# TODO scan qcvars for other vectors like SCF DIPOLE
return_dip = mill.align_vector(qcvars["CURRENT DIPOLE"])
qcvars["CURRENT DIPOLE"] = return_dip

return qcvars, return_hess, return_grad, return_mol, version, module, error