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gaussian.py
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gaussian.py
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"""This module implements input and output processing from Gaussian."""
from __future__ import annotations
import re
import warnings
import numpy as np
import scipy.constants as cst
from monty.io import zopen
from scipy.stats import norm
from pymatgen.core import Composition, Element, Molecule
from pymatgen.core.operations import SymmOp
from pymatgen.core.units import Ha_to_eV
from pymatgen.electronic_structure.core import Spin
from pymatgen.util.coord import get_angle
from pymatgen.util.plotting import pretty_plot
__author__ = "Shyue Ping Ong, Germain Salvato-Vallverdu, Xin Chen"
__copyright__ = "Copyright 2013, The Materials Virtual Lab"
__version__ = "0.1"
__maintainer__ = "Shyue Ping Ong"
__email__ = "ongsp@ucsd.edu"
__date__ = "8/1/15"
float_patt = re.compile(r"\s*([+-]?\d+\.\d+)")
def read_route_line(route):
"""
read route line in gaussian input/output and return functional basis_set
and a dictionary of other route parameters.
Args:
route (str) : the route line
Return:
functional (str) : the method (HF, PBE ...)
basis_set (str) : the basis set
route (dict) : dictionary of parameters
"""
scrf_patt = re.compile(r"^([sS][cC][rR][fF])\s*=\s*(.+)")
multi_params_patt = re.compile(r"^([A-z]+[0-9]*)[\s=]+\((.*)\)$")
functional = basis_set = None
route_params = {}
dieze_tag = None
if route:
if "/" in route:
tok = route.split("/")
functional = tok[0].split()[-1]
basis_set = tok[1].split()[0]
for tok in [functional, basis_set, "/"]:
route = route.replace(tok, "")
for tok in route.split():
if scrf_patt.match(tok):
m = scrf_patt.match(tok)
route_params[m.group(1)] = m.group(2)
elif tok.upper() in ["#", "#N", "#P", "#T"]:
# does not store # in route to avoid error in input
dieze_tag = "#N" if tok == "#" else tok
continue
else:
m = re.match(multi_params_patt, tok.strip("#"))
if m:
pars = {}
for par in m.group(2).split(","):
p = par.split("=")
pars[p[0]] = None if len(p) == 1 else p[1]
route_params[m.group(1)] = pars
else:
d = tok.strip("#").split("=")
route_params[d[0]] = None if len(d) == 1 else d[1]
return functional, basis_set, route_params, dieze_tag
class GaussianInput:
"""An object representing a Gaussian input file."""
# Commonly used regex patterns
_zmat_patt = re.compile(r"^(\w+)*([\s,]+(\w+)[\s,]+(\w+))*[\-\.\s,\w]*$")
_xyz_patt = re.compile(r"^(\w+)[\s,]+([\d\.eE\-]+)[\s,]+([\d\.eE\-]+)[\s,]+([\d\.eE\-]+)[\-\.\s,\w.]*$")
def __init__(
self,
mol,
charge=None,
spin_multiplicity=None,
title=None,
functional="HF",
basis_set="6-31G(d)",
route_parameters=None,
input_parameters=None,
link0_parameters=None,
dieze_tag="#P",
gen_basis=None,
):
"""
Args:
mol: Input molecule. It can either be a Molecule object,
a string giving the geometry in a format supported by Gaussian,
or ``None``. If the molecule is ``None``, you will need to use
read it in from a checkpoint. Consider adding ``CHK`` to the
``link0_parameters``.
charge: Charge of the molecule. If None, charge on molecule is used.
Defaults to None. This allows the input file to be set a
charge independently from the molecule itself.
If ``mol`` is not a Molecule object, then you must specify a charge.
spin_multiplicity: Spin multiplicity of molecule. Defaults to None,
which means that the spin multiplicity is set to 1 if the
molecule has no unpaired electrons and to 2 if there are
unpaired electrons. If ``mol`` is not a Molecule object, then you
must specify the multiplicity
title: Title for run. Defaults to formula of molecule if None.
functional: Functional for run.
basis_set: Basis set for run.
route_parameters: Additional route parameters as a dict. For example,
{'SP':"", "SCF":"Tight"}
input_parameters: Additional input parameters for run as a dict. Used
for example, in PCM calculations. E.g., {"EPS":12}
link0_parameters: Link0 parameters as a dict. E.g., {"%mem": "1000MW"}
dieze_tag: # preceding the route line. E.g. "#p"
gen_basis: allows a user-specified basis set to be used in a Gaussian
calculation. If this is not None, the attribute ``basis_set`` will
be set to "Gen".
"""
self._mol = mol
# Determine multiplicity and charge settings
if isinstance(mol, Molecule):
self.charge = charge if charge is not None else mol.charge
n_electrons = mol.charge + mol.nelectrons - self.charge
if spin_multiplicity is not None:
self.spin_multiplicity = spin_multiplicity
if (n_electrons + spin_multiplicity) % 2 != 1:
raise ValueError(
f"Charge of {self.charge} and spin multiplicity of {spin_multiplicity} is"
" not possible for this molecule"
)
else:
self.spin_multiplicity = 1 if n_electrons % 2 == 0 else 2
# Get a title from the molecule name
self.title = title or self._mol.formula
else:
self.charge = charge
self.spin_multiplicity = spin_multiplicity
# Set a title
self.title = title or "Restart"
# Store the remaining settings
self.functional = functional
self.basis_set = basis_set
self.link0_parameters = link0_parameters or {}
self.route_parameters = route_parameters or {}
self.input_parameters = input_parameters or {}
self.dieze_tag = dieze_tag if dieze_tag[0] == "#" else "#" + dieze_tag
self.gen_basis = gen_basis
if gen_basis is not None:
self.basis_set = "Gen"
@property
def molecule(self):
"""Returns molecule associated with this GaussianInput."""
return self._mol
@staticmethod
def _parse_coords(coord_lines):
"""Helper method to parse coordinates."""
paras = {}
var_pattern = re.compile(r"^([A-Za-z]+\S*)[\s=,]+([\d\-\.]+)$")
for line in coord_lines:
m = var_pattern.match(line.strip())
if m:
paras[m.group(1).strip("=")] = float(m.group(2))
species = []
coords = []
# Stores whether a Zmatrix format is detected. Once a zmatrix format
# is detected, it is assumed for the remaining of the parsing.
zmode = False
for line in coord_lines:
line = line.strip()
if not line:
break
if (not zmode) and GaussianInput._xyz_patt.match(line):
m = GaussianInput._xyz_patt.match(line)
species.append(m.group(1))
tokens = re.split(r"[,\s]+", line.strip())
if len(tokens) > 4:
coords.append([float(i) for i in tokens[2:5]])
else:
coords.append([float(i) for i in tokens[1:4]])
elif GaussianInput._zmat_patt.match(line):
zmode = True
tokens = re.split(r"[,\s]+", line.strip())
species.append(tokens[0])
tokens.pop(0)
if len(tokens) == 0:
coords.append(np.array([0, 0, 0]))
else:
nn = []
parameters = []
while len(tokens) > 1:
ind = tokens.pop(0)
data = tokens.pop(0)
try:
nn.append(int(ind))
except ValueError:
nn.append(species.index(ind) + 1)
try:
val = float(data)
parameters.append(val)
except ValueError:
if data.startswith("-"):
parameters.append(-paras[data[1:]])
else:
parameters.append(paras[data])
if len(nn) == 1:
coords.append(np.array([0, 0, parameters[0]]))
elif len(nn) == 2:
coords1 = coords[nn[0] - 1]
coords2 = coords[nn[1] - 1]
bl = parameters[0]
angle = parameters[1]
axis = [0, 1, 0]
op = SymmOp.from_origin_axis_angle(coords1, axis, angle)
coord = op.operate(coords2)
vec = coord - coords1
coord = vec * bl / np.linalg.norm(vec) + coords1
coords.append(coord)
elif len(nn) == 3:
coords1 = coords[nn[0] - 1]
coords2 = coords[nn[1] - 1]
coords3 = coords[nn[2] - 1]
bl = parameters[0]
angle = parameters[1]
dih = parameters[2]
v1 = coords3 - coords2
v2 = coords1 - coords2
axis = np.cross(v1, v2)
op = SymmOp.from_origin_axis_angle(coords1, axis, angle)
coord = op.operate(coords2)
v1 = coord - coords1
v2 = coords1 - coords2
v3 = np.cross(v1, v2)
adj = get_angle(v3, axis)
axis = coords1 - coords2
op = SymmOp.from_origin_axis_angle(coords1, axis, dih - adj)
coord = op.operate(coord)
vec = coord - coords1
coord = vec * bl / np.linalg.norm(vec) + coords1
coords.append(coord)
def _parse_species(sp_str):
"""
The species specification can take many forms. E.g.,
simple integers representing atomic numbers ("8"),
actual species string ("C") or a labelled species ("C1").
Sometimes, the species string is also not properly capitalized,
e.g, ("c1"). This method should take care of these known formats.
"""
try:
return int(sp_str)
except ValueError:
sp = re.sub(r"\d", "", sp_str)
return sp.capitalize()
species = [_parse_species(sp) for sp in species]
return Molecule(species, coords)
@classmethod
def from_str(cls, contents):
"""
Creates GaussianInput from a string.
Args:
contents: String representing an Gaussian input file.
Returns:
GaussianInput object
"""
lines = [line.strip() for line in contents.split("\n")]
link0_patt = re.compile(r"^(%.+)\s*=\s*(.+)")
link0_dict = {}
for line in lines:
if link0_patt.match(line):
m = link0_patt.match(line)
link0_dict[m.group(1).strip("=")] = m.group(2)
route_patt = re.compile(r"^#[sSpPnN]*.*")
route = ""
route_index = None
for idx, line in enumerate(lines):
if route_patt.match(line):
route += " " + line
route_index = idx
# This condition allows for route cards spanning multiple lines
elif (line == "" or line.isspace()) and route_index:
break
if route_index:
route += f" {line}"
route_index = idx
functional, basis_set, route_paras, dieze_tag = read_route_line(route)
ind = 2
title = []
while lines[route_index + ind].strip():
title.append(lines[route_index + ind].strip())
ind += 1
title = " ".join(title)
ind += 1
tokens = re.split(r"[,\s]+", lines[route_index + ind])
charge = int(float(tokens[0]))
spin_mult = int(tokens[1])
coord_lines = []
spaces = 0
input_paras = {}
ind += 1
if cls._xyz_patt.match(lines[route_index + ind]):
spaces += 1
for i in range(route_index + ind, len(lines)):
if lines[i].strip() == "":
spaces += 1
if spaces >= 2:
d = lines[i].split("=")
if len(d) == 2:
input_paras[d[0]] = d[1]
else:
coord_lines.append(lines[i].strip())
mol = cls._parse_coords(coord_lines)
mol.set_charge_and_spin(charge, spin_mult)
return cls(
mol,
charge=charge,
spin_multiplicity=spin_mult,
title=title,
functional=functional,
basis_set=basis_set,
route_parameters=route_paras,
input_parameters=input_paras,
link0_parameters=link0_dict,
dieze_tag=dieze_tag,
)
@classmethod
def from_file(cls, filename):
"""
Creates GaussianInput from a file.
Args:
filename: Gaussian input filename
Returns:
GaussianInput object
"""
with zopen(filename, mode="r") as file:
return cls.from_str(file.read())
def get_zmatrix(self):
"""Returns a z-matrix representation of the molecule."""
return self._mol.get_zmatrix()
def get_cart_coords(self) -> str:
"""Return the Cartesian coordinates of the molecule."""
outs = []
for site in self._mol:
outs.append(f"{site.species_string} {' '.join(f'{x:0.6f}' for x in site.coords)}")
return "\n".join(outs)
def __str__(self):
return self.to_str()
def to_str(self, cart_coords=False):
"""Return GaussianInput string.
Args:
cart_coords (bool): If True, return Cartesian coordinates instead of z-matrix.
Defaults to False.
"""
def para_dict_to_str(para, joiner=" "):
para_str = []
# sorted is only done to make unit tests work reliably
for par, val in sorted(para.items()):
if val is None or val == "":
para_str.append(par)
elif isinstance(val, dict):
val_str = para_dict_to_str(val, joiner=",")
para_str.append(f"{par}=({val_str})")
else:
para_str.append(f"{par}={val}")
return joiner.join(para_str)
output = []
if self.link0_parameters:
output.append(para_dict_to_str(self.link0_parameters, "\n"))
# Handle functional or basis set to None, empty string or whitespace
func_str = "" if self.functional is None else self.functional.strip()
bset_str = "" if self.basis_set is None else self.basis_set.strip()
if func_str != "" and bset_str != "":
func_bset_str = f" {func_str}/{bset_str}"
else:
# don't use the slash if either or both are set as empty
func_bset_str = f" {func_str}{bset_str}".rstrip()
output += (f"{self.dieze_tag}{func_bset_str} {para_dict_to_str(self.route_parameters)}", "", self.title, "")
charge_str = "" if self.charge is None else f"{self.charge:.0f}"
multip_str = "" if self.spin_multiplicity is None else f" {self.spin_multiplicity:.0f}"
output.append(f"{charge_str}{multip_str}")
if isinstance(self._mol, Molecule):
if cart_coords is True:
output.append(self.get_cart_coords())
else:
output.append(self.get_zmatrix())
elif self._mol is not None:
output.append(str(self._mol))
output.append("")
if self.gen_basis is not None:
output.append(f"{self.gen_basis}\n")
output.extend((para_dict_to_str(self.input_parameters, "\n"), "\n"))
return "\n".join(output)
def write_file(self, filename, cart_coords=False):
"""
Write the input string into a file.
Option: see __str__ method
"""
with zopen(filename, mode="w") as file:
file.write(self.to_str(cart_coords))
def as_dict(self):
"""MSONable dict"""
return {
"@module": type(self).__module__,
"@class": type(self).__name__,
"molecule": self.molecule.as_dict(),
"functional": self.functional,
"basis_set": self.basis_set,
"route_parameters": self.route_parameters,
"title": self.title,
"charge": self.charge,
"spin_multiplicity": self.spin_multiplicity,
"input_parameters": self.input_parameters,
"link0_parameters": self.link0_parameters,
"dieze_tag": self.dieze_tag,
}
@classmethod
def from_dict(cls, dct: dict) -> GaussianInput:
"""
:param dct: dict
Returns:
GaussianInput
"""
return cls(
mol=Molecule.from_dict(dct["molecule"]),
functional=dct["functional"],
basis_set=dct["basis_set"],
route_parameters=dct["route_parameters"],
title=dct["title"],
charge=dct["charge"],
spin_multiplicity=dct["spin_multiplicity"],
input_parameters=dct["input_parameters"],
link0_parameters=dct["link0_parameters"],
)
class GaussianOutput:
"""
Parser for Gaussian output files.
Note: Still in early beta.
Attributes:
structures (list[Structure]): All structures from the calculation in the standard orientation. If the
symmetry is not considered, the standard orientation is not printed out
and the input orientation is used instead. Check the `standard_orientation`
attribute.
structures_input_orientation (list): All structures from the calculation in the input
orientation or the Z-matrix orientation (if an opt=z-matrix was requested).
opt_structures (list): All optimized structures from the calculation in the standard
orientation, if the attribute 'standard_orientation' is True, otherwise in the input
or the Z-matrix orientation.
energies (list): All energies from the calculation.
eigenvalues (list): List of eigenvalues for the last geometry.
MO_coefficients (list): Matrix of MO coefficients for the last geometry.
cart_forces (list): All Cartesian forces from the calculation.
frequencies (list): A list for each freq calculation and for each mode of a dict with
{
"frequency": freq in cm-1,
"symmetry": symmetry tag
"r_mass": Reduce mass,
"f_constant": force constant,
"IR_intensity": IR Intensity,
"mode": normal mode
}
The normal mode is a 1D vector of dx, dy dz of each atom.
hessian (ndarray): Matrix of second derivatives of the energy with respect to cartesian
coordinates in the input orientation frame. Need #P in the route section in order to
be in the output.
properly_terminated (bool): True if run has properly terminated.
is_pcm (bool): True if run is a PCM run.
is_spin (bool): True if it is an unrestricted run.
stationary_type (str): If it is a relaxation run, indicates whether it is a minimum
(Minimum) or a saddle point ("Saddle").
corrections (dict): Thermochemical corrections if this run is a Freq run as a dict. Keys
are "Zero-point", "Thermal", "Enthalpy" and "Gibbs Free Energy".
functional (str): Functional used in the run.
basis_set (str): Basis set used in the run.
route (dict): Additional route parameters as a dict. For example,
{'SP':"", "SCF":"Tight"}.
dieze_tag (str): # preceding the route line, e.g. "#P".
link0 (dict): Link0 parameters as a dict. E.g., {"%mem": "1000MW"}.
charge (int): Charge for structure.
spin_multiplicity (int): Spin multiplicity for structure.
num_basis_func (int): Number of basis functions in the run.
electrons (tuple): Number of alpha and beta electrons as (N alpha, N beta).
pcm (dict): PCM parameters and output if available.
errors (list): Error if not properly terminated (list to be completed in error_defs).
Mulliken_charges (list): Mulliken atomic charges.
eigenvectors (dict): Matrix of shape (num_basis_func, num_basis_func). Each column is an
eigenvectors and contains AO coefficients of an MO.
eigenvectors[Spin] = mat(num_basis_func, num_basis_func).
molecular_orbital (dict): MO development coefficients on AO in a more convenient array dict
for each atom and basis set label.
mo[Spin][OM j][atom i] = {AO_k: coeff, AO_k: coeff ... }.
atom_basis_labels (list): Labels of AO for each atoms. These labels are those used in the
output of molecular orbital coefficients (POP=Full) and in the molecular_orbital array
dict. atom_basis_labels[iatom] = [AO_k, AO_k, ...].
resumes (list): List of gaussian data resume given at the end of the output file before
the quotation. The resumes are given as string.
title (str): Title of the gaussian run.
standard_orientation (bool): If True, the geometries stored in the structures are in the
standard orientation. Else, the geometries are in the input orientation.
bond_orders (dict): Dict of bond order values read in the output file such as:
{(0, 1): 0.8709, (1, 6): 1.234, ...}.
The keys are the atom indexes and the values are the Wiberg bond indexes that are
printed using `pop=NBOREAD` and `$nbo bndidx $end`.
Methods:
.. method:: to_input()
Return a GaussianInput object using the last geometry and the same
calculation parameters.
.. method:: read_scan()
Read a potential energy surface from a gaussian scan calculation.
.. method:: get_scan_plot()
Get a matplotlib plot of the potential energy surface
.. method:: save_scan_plot()
Save a matplotlib plot of the potential energy surface to a file
"""
def __init__(self, filename):
"""
Args:
filename: Filename of Gaussian output file.
"""
self.filename = filename
self._parse(filename)
@property
def final_energy(self):
"""Final energy in Gaussian output."""
return self.energies[-1]
@property
def final_structure(self):
"""Final structure in Gaussian output."""
return self.structures[-1]
def _parse(self, filename):
start_patt = re.compile(r" \(Enter \S+l101\.exe\)")
route_patt = re.compile(r" #[pPnNtT]*.*")
link0_patt = re.compile(r"^\s(%.+)\s*=\s*(.+)")
charge_mul_patt = re.compile(r"Charge\s+=\s*([-\d]+)\s+Multiplicity\s+=\s*(\d+)")
num_basis_func_patt = re.compile(r"([0-9]+)\s+basis functions")
num_elec_patt = re.compile(r"(\d+)\s+alpha electrons\s+(\d+)\s+beta electrons")
pcm_patt = re.compile(r"Polarizable Continuum Model")
stat_type_patt = re.compile(r"imaginary frequencies")
scf_patt = re.compile(r"E\(.*\)\s*=\s*([-\.\d]+)\s+")
mp2_patt = re.compile(r"EUMP2\s*=\s*(.*)")
oniom_patt = re.compile(r"ONIOM:\s+extrapolated energy\s*=\s*(.*)")
termination_patt = re.compile(r"(Normal|Error) termination")
error_patt = re.compile(r"(! Non-Optimized Parameters !|Convergence failure)")
mulliken_patt = re.compile(r"^\s*(Mulliken charges|Mulliken atomic charges)")
mulliken_charge_patt = re.compile(r"^\s+(\d+)\s+([A-Z][a-z]?)\s*(\S*)")
end_mulliken_patt = re.compile(r"(Sum of Mulliken )(.*)(charges)\s*=\s*(\D)")
std_orientation_patt = re.compile(r"Standard orientation")
input_orientation_patt = re.compile(r"Input orientation|Z-Matrix orientation")
orbital_patt = re.compile(r"(Alpha|Beta)\s*\S+\s*eigenvalues --(.*)")
thermo_patt = re.compile(r"(Zero-point|Thermal) correction(.*)=\s+([\d\.-]+)")
forces_on_patt = re.compile(r"Center\s+Atomic\s+Forces\s+\(Hartrees/Bohr\)")
forces_off_patt = re.compile(r"Cartesian\s+Forces:\s+Max.*RMS.*")
forces_patt = re.compile(r"\s+(\d+)\s+(\d+)\s+([0-9\.-]+)\s+([0-9\.-]+)\s+([0-9\.-]+)")
freq_on_patt = re.compile(r"Harmonic\sfrequencies\s+\(cm\*\*-1\),\sIR\sintensities.*Raman.*")
normal_mode_patt = re.compile(r"\s+(\d+)\s+(\d+)\s+([0-9\.-]{4,5})\s+([0-9\.-]{4,5}).*")
mo_coeff_patt = re.compile(r"Molecular Orbital Coefficients:")
mo_coeff_name_patt = re.compile(r"\d+\s((\d+|\s+)\s+([a-zA-Z]{1,2}|\s+))\s+(\d+\S+)")
hessian_patt = re.compile(r"Force constants in Cartesian coordinates:")
resume_patt = re.compile(r"^\s1\\1\\GINC-\S*")
resume_end_patt = re.compile(r"^\s.*\\\\@")
bond_order_patt = re.compile(r"Wiberg bond index matrix in the NAO basis:")
self.properly_terminated = False
self.is_pcm = False
self.stationary_type = "Minimum"
self.corrections = {}
self.energies = []
self.pcm = None
self.errors = []
self.Mulliken_charges = {}
self.link0 = {}
self.cart_forces = []
self.frequencies = []
self.eigenvalues = []
self.is_spin = False
self.hessian = None
self.resumes = []
self.title = None
self.bond_orders = {}
read_coord = 0
read_mulliken = False
read_eigen = False
eigen_txt = []
parse_stage = 0
num_basis_found = False
terminated = False
parse_forces = False
forces = []
parse_freq = False
frequencies = []
read_mo = False
parse_hessian = False
route_line = ""
standard_orientation = False
parse_bond_order = False
input_structures = []
std_structures = []
geom_orientation = None
opt_structures = []
with zopen(filename, mode="rt") as file:
for line in file:
if parse_stage == 0:
if start_patt.search(line):
parse_stage = 1
elif link0_patt.match(line):
m = link0_patt.match(line)
self.link0[m.group(1)] = m.group(2)
elif route_patt.search(line) or route_line != "":
if set(line.strip()) == {"-"}:
params = read_route_line(route_line)
self.functional = params[0]
self.basis_set = params[1]
self.route_parameters = params[2]
route_lower = {k.lower(): v for k, v in self.route_parameters.items()}
self.dieze_tag = params[3]
parse_stage = 1
else:
line = line.replace(" ", "", 1).rstrip("\n")
route_line += line
elif parse_stage == 1:
if set(line.strip()) == {"-"} and self.title is None:
self.title = ""
elif self.title == "":
self.title = line.strip()
elif charge_mul_patt.search(line):
m = charge_mul_patt.search(line)
self.charge = int(m.group(1))
self.spin_multiplicity = int(m.group(2))
parse_stage = 2
elif parse_stage == 2:
if self.is_pcm:
self._check_pcm(line)
if "freq" in route_lower and thermo_patt.search(line):
m = thermo_patt.search(line)
if m.group(1) == "Zero-point":
self.corrections["Zero-point"] = float(m.group(3))
else:
key = m.group(2).replace(" to ", "")
self.corrections[key] = float(m.group(3))
if read_coord:
[file.readline() for i in range(3)]
line = file.readline()
sp = []
coords = []
while set(line.strip()) != {"-"}:
tokens = line.split()
sp.append(Element.from_Z(int(tokens[1])))
coords.append([float(x) for x in tokens[3:6]])
line = file.readline()
read_coord = False
if geom_orientation == "input":
input_structures.append(Molecule(sp, coords))
elif geom_orientation == "standard":
std_structures.append(Molecule(sp, coords))
if parse_forces:
m = forces_patt.search(line)
if m:
forces.extend([float(_v) for _v in m.groups()[2:5]])
elif forces_off_patt.search(line):
self.cart_forces.append(forces)
forces = []
parse_forces = False
# read molecular orbital eigenvalues
if read_eigen:
m = orbital_patt.search(line)
if m:
eigen_txt.append(line)
else:
read_eigen = False
self.eigenvalues = {Spin.up: []}
for eigen_line in eigen_txt:
if "Alpha" in eigen_line:
self.eigenvalues[Spin.up] += [float(e) for e in float_patt.findall(eigen_line)]
elif "Beta" in eigen_line:
if Spin.down not in self.eigenvalues:
self.eigenvalues[Spin.down] = []
self.eigenvalues[Spin.down] += [float(e) for e in float_patt.findall(eigen_line)]
eigen_txt = []
# read molecular orbital coefficients
if (not num_basis_found) and num_basis_func_patt.search(line):
m = num_basis_func_patt.search(line)
self.num_basis_func = int(m.group(1))
num_basis_found = True
elif read_mo:
# build a matrix with all coefficients
all_spin = [Spin.up]
if self.is_spin:
all_spin.append(Spin.down)
mat_mo = {}
for spin in all_spin:
mat_mo[spin] = np.zeros((self.num_basis_func, self.num_basis_func))
nMO = 0
end_mo = False
while nMO < self.num_basis_func and not end_mo:
file.readline()
file.readline()
self.atom_basis_labels = []
for idx in range(self.num_basis_func):
line = file.readline()
# identify atom and OA labels
m = mo_coeff_name_patt.search(line)
if m.group(1).strip() != "":
atom_idx = int(m.group(2)) - 1
# atname = m.group(3)
self.atom_basis_labels.append([m.group(4)])
else:
self.atom_basis_labels[atom_idx].append(m.group(4))
# MO coefficients
coeffs = [float(c) for c in float_patt.findall(line)]
for j, c in enumerate(coeffs):
mat_mo[spin][idx, nMO + j] = c
nMO += len(coeffs)
line = file.readline()
# manage pop=regular case (not all MO)
if nMO < self.num_basis_func and (
"Density Matrix:" in line or mo_coeff_patt.search(line)
):
end_mo = True
warnings.warn("POP=regular case, matrix coefficients not complete")
file.readline()
self.eigenvectors = mat_mo
read_mo = False
# build a more convenient array dict with MO
# coefficient of each atom in each MO.
# mo[Spin][OM j][atom i] =
# {AO_k: coeff, AO_k: coeff ... }
mo = {}
for spin in all_spin:
mo[spin] = [
[{} for iat in range(len(self.atom_basis_labels))] for j in range(self.num_basis_func)
]
for j in range(self.num_basis_func):
idx = 0
for atom_idx, labels in enumerate(self.atom_basis_labels):
for label in labels:
mo[spin][j][atom_idx][label] = self.eigenvectors[spin][idx, j]
idx += 1
self.molecular_orbital = mo
elif parse_freq:
while line.strip() != "": # blank line
ifreqs = [int(val) - 1 for val in line.split()]
for _ in ifreqs:
frequencies.append(
{
"frequency": None,
"r_mass": None,
"f_constant": None,
"IR_intensity": None,
"symmetry": None,
"mode": [],
}
)
# read freq, intensity, masses, symmetry ...
while "Atom AN" not in line:
if "Frequencies --" in line:
freqs = map(float, float_patt.findall(line))
for ifreq, freq in zip(ifreqs, freqs):
frequencies[ifreq]["frequency"] = freq
elif "Red. masses --" in line:
r_masses = map(float, float_patt.findall(line))
for ifreq, r_mass in zip(ifreqs, r_masses):
frequencies[ifreq]["r_mass"] = r_mass
elif "Frc consts --" in line:
f_consts = map(float, float_patt.findall(line))
for ifreq, f_const in zip(ifreqs, f_consts):
frequencies[ifreq]["f_constant"] = f_const
elif "IR Inten --" in line:
IR_intens = map(float, float_patt.findall(line))
for ifreq, intens in zip(ifreqs, IR_intens):
frequencies[ifreq]["IR_intensity"] = intens
else:
syms = line.split()[:3]
for ifreq, sym in zip(ifreqs, syms):
frequencies[ifreq]["symmetry"] = sym
line = file.readline()
# read normal modes
line = file.readline()
while normal_mode_patt.search(line):
values = list(map(float, float_patt.findall(line)))
for idx, ifreq in zip(range(0, len(values), 3), ifreqs):
frequencies[ifreq]["mode"].extend(values[idx : idx + 3])
line = file.readline()
parse_freq = False
self.frequencies.append(frequencies)
frequencies = []
elif parse_hessian:
if not (input_structures or std_structures):
raise ValueError("Both input_structures and std_structures are empty.")
parse_hessian = False
self._parse_hessian(file, (input_structures or std_structures)[0])
elif parse_bond_order:
# parse Wiberg bond order
line = file.readline()
line = file.readline()
n_atoms = len(input_structures[0])
matrix = []
for _ in range(n_atoms):
line = file.readline()
matrix.append([float(v) for v in line.split()[2:]])
self.bond_orders = {}
for atom_idx in range(n_atoms):
for atom_jdx in range(atom_idx + 1, n_atoms):
self.bond_orders[(atom_idx, atom_jdx)] = matrix[atom_idx][atom_jdx]
parse_bond_order = False
elif termination_patt.search(line):
m = termination_patt.search(line)
if m.group(1) == "Normal":
self.properly_terminated = True
terminated = True
elif error_patt.search(line):
error_defs = {
"! Non-Optimized Parameters !": "Optimization error",
"Convergence failure": "SCF convergence error",
}
m = error_patt.search(line)
self.errors.append(error_defs[m.group(1)])
elif num_elec_patt.search(line):
m = num_elec_patt.search(line)
self.electrons = (int(m.group(1)), int(m.group(2)))
elif (not self.is_pcm) and pcm_patt.search(line):
self.is_pcm = True
self.pcm = {}
elif "freq" in route_lower and "opt" in route_lower and stat_type_patt.search(line):
self.stationary_type = "Saddle"
elif mp2_patt.search(line):
m = mp2_patt.search(line)
self.energies.append(float(m.group(1).replace("D", "E")))
elif oniom_patt.search(line):
m = oniom_patt.matcher(line)
self.energies.append(float(m.group(1)))
elif scf_patt.search(line):
m = scf_patt.search(line)
self.energies.append(float(m.group(1)))
elif std_orientation_patt.search(line):
standard_orientation = True
geom_orientation = "standard"
read_coord = True
elif input_orientation_patt.search(line):
geom_orientation = "input"
read_coord = True
elif "Optimization completed." in line:
line = file.readline()
if " -- Stationary point found." not in line:
warnings.warn(
f"\n{self.filename}: Optimization complete but this is not a stationary point"
)
if standard_orientation:
opt_structures.append(std_structures[-1])
else:
opt_structures.append(input_structures[-1])
elif not read_eigen and orbital_patt.search(line):
eigen_txt.append(line)
read_eigen = True
elif mulliken_patt.search(line):
mulliken_txt = []
read_mulliken = True
elif not parse_forces and forces_on_patt.search(line):
parse_forces = True
elif freq_on_patt.search(line):
parse_freq = True
[file.readline() for i in range(3)]
elif mo_coeff_patt.search(line):
if "Alpha" in line:
self.is_spin = True
read_mo = True
elif hessian_patt.search(line):
parse_hessian = True
elif resume_patt.search(line):
resume = []
while not resume_end_patt.search(line):
resume.append(line)
line = file.readline()
# security if \\@ not in one line !
if line == "\n":
break
resume.append(line)
resume = "".join(r.strip() for r in resume)
self.resumes.append(resume)
elif bond_order_patt.search(line):
parse_bond_order = True
if read_mulliken:
if not end_mulliken_patt.search(line):
mulliken_txt.append(line)
else:
m = end_mulliken_patt.search(line)
mulliken_charges = {}
for line in mulliken_txt:
if mulliken_charge_patt.search(line):
m = mulliken_charge_patt.search(line)
dic = {int(m.group(1)): [m.group(2), float(m.group(3))]}
mulliken_charges.update(dic)
read_mulliken = False
self.Mulliken_charges = mulliken_charges
# store the structures. If symmetry is considered, the standard orientation
# is used. Else the input orientation is used.
if standard_orientation:
self.structures = std_structures
self.structures_input_orientation = input_structures
else:
self.structures = input_structures
self.structures_input_orientation = input_structures
# store optimized structure in input orientation
self.opt_structures = opt_structures
if not terminated:
warnings.warn(f"\n{self.filename}: Termination error or bad Gaussian output file !")
def _parse_hessian(self, file, structure):
"""
Parse the hessian matrix in the output file.