def generate_repr(self):
"""Generate the wfx representation of the logfile data."""
# sections:(Function returning data for section,
# Section heading,
# Required)
sections = [
(self._title, "Title", True),
(self._keywords, "Keywords", True),
(self._no_of_nuclei, "Number of Nuclei", True),
(self._no_of_prims, "Number of Primitives", True),
(self._no_of_mos, "Number of Occupied Molecular Orbitals", True),
(self._no_of_perturbations, "Number of Perturbations", True),
(self._nuclear_names, "Nuclear Names", True),
(self._atomic_nos, "Atomic Numbers", True),
(self._nuclear_charges, "Nuclear Charges", True),
(self._nuclear_coords, "Nuclear Cartesian Coordinates", True),
(self._net_charge, "Net Charge", True),
(self._no_electrons, "Number of Electrons", True),
(self._no_alpha_electrons, "Number of Alpha Electrons", True),
(self._no_beta_electrons, "Number of Beta Electrons", True),
(self._spin_mult, "Electronic Spin Multiplicity", False),
# (self._model, "Model", False),
(self._prim_centers, "Primitive Centers", True),
(self._prim_types, "Primitive Types", True),
(self._prim_exps, "Primitive Exponents", True),
(self._mo_occup_nos,
"Molecular Orbital Occupation Numbers", True),
(self._mo_energies, "Molecular Orbital Energies", True),
(self._mo_spin_types, "Molecular Orbital Spin Types", True),
(self._mo_prim_coeffs,
"Molecular Orbital Primitive Coefficients", True),
(self._energy, "Energy = T + Vne + Vee + Vnn", True),
# (self._nuc_energy_gradients,
# "Nuclear Cartesian Energy Gradients", False),
# (self._nuc_virial,
# "Nuclear Virial of Energy-Gradient-Based Forces on Nuclei, W",
# False),
(self._virial_ratio, "Virial Ratio (-V/T)", True),
]
wfx_lines = []
for section_module, section_name, section_required in sections:
try:
section_data = section_module()
wfx_lines.extend(_section(section_name, section_data))
except:
if section_required:
raise filewriter.MissingAttributeError(
'Unable to write required wfx section: '
+ section_name)
wfx_lines.append('')
return '\n'.join(wfx_lines)
def _energy(self):
"""Section: Energy = T + Vne + Vee + Vnn.
The total energy of the molecule.
HF and KSDFT: SCF energy (scfenergies),
MP2 : MP2 total energy (mpenergies),
CCSD : CCSD total energy (ccenergies).
"""
energy = 0
if hasattr(self.ccdata, 'ccenergies'):
energy = self.ccdata.ccenergies[-1]
elif hasattr(self.ccdata, 'mpenergies'):
energy = self.ccdata.mpenergies[-1][-1]
elif hasattr(self.ccdata, 'scfenergies'):
energy = self.ccdata.scfenergies[-1]
else:
raise filewriter.MissingAttributeError(
'scfenergies/mpenergies/ccenergies')
return WFX_FIELD_FMT % (utils.convertor(energy, 'eV', 'hartree'))