Source code for

# coding: utf-8
# Copyright (c) Pymatgen Development Team.
# Distributed under the terms of the MIT License.

from __future__ import division, unicode_literals
import re

import numpy as np
import warnings

from pymatgen.core.operations import SymmOp
from pymatgen import Element, Molecule, Composition
from import zopen
from pymatgen.core.units import Ha_to_eV
from pymatgen.util.coord import get_angle
import scipy.constants as cst

from pymatgen.electronic_structure.core import Spin
This module implements input and output processing from Gaussian.

__author__ = 'Shyue Ping Ong, Germain  Salvato-Vallverdu, Xin Chen'
__copyright__ = 'Copyright 2013, The Materials Virtual Lab'
__version__ = '0.1'
__maintainer__ = 'Shyue Ping Ong'
__email__ = ''
__date__ = '8/1/15'

float_patt = re.compile(r"\s*([+-]?\d+\.\d+)")

[docs]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("^([A-z]+[0-9]*)[\s=]+\((.*)\)$") functional = None 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[] = elif tok.upper() in ["#", "#N", "#P", "#T"]: # does not store # in route to avoid error in input if tok == "#": dieze_tag = "#N" else: dieze_tag = tok continue else: m = re.match(multi_params_patt, tok.strip("#")) if m: pars = {} for par in","): p = par.split("=") pars[p[0]] = None if len(p) == 1 else p[1] route_params[] = 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
[docs]class GaussianInput(object): """ An object representing a Gaussian input file. Args: mol: Input molecule. If molecule is a single string, it is used as a direct input to the geometry section of the Gaussian input file. 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. 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. 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". """ # 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,]+" r"([\d\.eE\-]+)[\-\.\s,\w.]*$") def __init__(self, mol, charge=None, spin_multiplicity=None, title=None, functional="HF", basis_set="6-31G(d)", route_parameters=None, input_parameters=None, link0_parameters=None, dieze_tag="#P", gen_basis=None): self._mol = mol self.charge = charge if charge is not None else mol.charge nelectrons = - self.charge + mol.charge + mol.nelectrons if spin_multiplicity is not None: self.spin_multiplicity = spin_multiplicity if (nelectrons + spin_multiplicity) % 2 != 1: raise ValueError( "Charge of {} and spin multiplicity of {} is" " not possible for this molecule".format( self.charge, spin_multiplicity)) else: self.spin_multiplicity = 1 if nelectrons % 2 == 0 else 2 self.functional = functional self.basis_set = basis_set self.link0_parameters = link0_parameters if link0_parameters else {} self.route_parameters = route_parameters if route_parameters else {} self.input_parameters = input_parameters if input_parameters else {} self.title = title if title else self._mol.composition.formula self.dieze_tag = dieze_tag if dieze_tag[0] == "#" else "#" + dieze_tag self.gen_basis = gen_basis if gen_basis is not None: self.basis_set = "Gen" @property def molecule(self): """ Returns molecule associated with this GaussianInput. """ return self._mol @staticmethod def _parse_coords(coord_lines): """ Helper method to parse coordinates. """ paras = {} var_pattern = re.compile(r"^([A-Za-z]+\S*)[\s=,]+([\d\-\.]+)$") for l in coord_lines: m = var_pattern.match(l.strip()) if m: paras["=")] = float( 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 l in coord_lines: l = l.strip() if not l: break if (not zmode) and GaussianInput._xyz_patt.match(l): m = GaussianInput._xyz_patt.match(l) species.append( toks = re.split(r"[,\s]+", l.strip()) if len(toks) > 4: coords.append([float(i) for i in toks[2:5]]) else: coords.append([float(i) for i in toks[1:4]]) elif GaussianInput._zmat_patt.match(l): zmode = True toks = re.split(r"[,\s]+", l.strip()) species.append(toks[0]) toks.pop(0) if len(toks) == 0: coords.append(np.array([0, 0, 0])) else: nn = [] parameters = [] while len(toks) > 1: ind = toks.pop(0) data = toks.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, False) 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, False) 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, False) 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)
[docs] @staticmethod def from_string(contents): """ Creates GaussianInput from a string. Args: contents: String representing an Gaussian input file. Returns: GaussianInput object """ lines = [l.strip() for l in contents.split("\n")] link0_patt = re.compile(r"^(%.+)\s*=\s*(.+)") link0_dict = {} for i, l in enumerate(lines): if link0_patt.match(l): m = link0_patt.match(l) link0_dict["=")] = route_patt = re.compile(r"^#[sSpPnN]*.*") route = "" route_index = None for i, l in enumerate(lines): if route_patt.match(l): route += " " + l route_index = i # This condition allows for route cards spanning multiple lines elif (l == "" or l.isspace()) and route_index: break 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 toks = re.split(r"[,\s]+", lines[route_index + ind]) charge = int(toks[0]) spin_mult = int(toks[1]) coord_lines = [] spaces = 0 input_paras = {} ind += 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 = GaussianInput._parse_coords(coord_lines) mol.set_charge_and_spin(charge, spin_mult) return GaussianInput(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)
[docs] @staticmethod def from_file(filename): """ Creates GaussianInput from a file. Args: filename: Gaussian input filename Returns: GaussianInput object """ with zopen(filename, "r") as f: return GaussianInput.from_string(
def _find_nn_pos_before_site(self, siteindex): """ Returns index of nearest neighbor atoms. """ alldist = [(self._mol.get_distance(siteindex, i), i) for i in range(siteindex)] alldist = sorted(alldist, key=lambda x: x[0]) return [d[1] for d in alldist]
[docs] def get_zmatrix(self): """ Returns a z-matrix representation of the molecule. """ output = [] outputvar = [] for i, site in enumerate(self._mol): if i == 0: output.append("{}".format(site.specie)) elif i == 1: nn = self._find_nn_pos_before_site(i) bondlength = self._mol.get_distance(i, nn[0]) output.append("{} {} B{}".format(self._mol[i].specie, nn[0] + 1, i)) outputvar.append("B{}={:.6f}".format(i, bondlength)) elif i == 2: nn = self._find_nn_pos_before_site(i) bondlength = self._mol.get_distance(i, nn[0]) angle = self._mol.get_angle(i, nn[0], nn[1]) output.append("{} {} B{} {} A{}".format(self._mol[i].specie, nn[0] + 1, i, nn[1] + 1, i)) outputvar.append("B{}={:.6f}".format(i, bondlength)) outputvar.append("A{}={:.6f}".format(i, angle)) else: nn = self._find_nn_pos_before_site(i) bondlength = self._mol.get_distance(i, nn[0]) angle = self._mol.get_angle(i, nn[0], nn[1]) dih = self._mol.get_dihedral(i, nn[0], nn[1], nn[2]) output.append("{} {} B{} {} A{} {} D{}" .format(self._mol[i].specie, nn[0] + 1, i, nn[1] + 1, i, nn[2] + 1, i)) outputvar.append("B{}={:.6f}".format(i, bondlength)) outputvar.append("A{}={:.6f}".format(i, angle)) outputvar.append("D{}={:.6f}".format(i, dih)) return "\n".join(output) + "\n\n" + "\n".join(outputvar)
[docs] def get_cart_coords(self): """ Return the cartesian coordinates of the molecule """ def to_s(x): return "%0.6f" % x outs = [] for i, site in enumerate(self._mol): outs.append(" ".join([site.species_string, " ".join([to_s(j) for j in site.coords])])) return "\n".join(outs)
def __str__(self): return self.to_string()
[docs] def to_string(self, cart_coords=False): """ Return GaussianInput string Option: whe cart_coords sets to True return the cartesian coordinates instead of the z-matrix """ def para_dict_to_string(para, joiner=" "): para_str = [] # sorted is only done to make unittests 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_string(val, joiner=",") para_str.append("{}=({})".format(par, val_str)) else: para_str.append("{}={}".format(par, val)) return joiner.join(para_str) output = [] if self.link0_parameters: output.append(para_dict_to_string(self.link0_parameters, "\n")) output.append("{diez} {func}/{bset} {route}" .format(diez=self.dieze_tag, func=self.functional, bset=self.basis_set, route=para_dict_to_string(self.route_parameters)) ) output.append("") output.append(self.title) output.append("") output.append("{} {}".format(self.charge, self.spin_multiplicity)) if isinstance(self._mol, Molecule): if cart_coords is True: output.append(self.get_cart_coords()) else: output.append(self.get_zmatrix()) else: output.append(str(self._mol)) output.append("") if self.gen_basis is not None: output.append("{:s}\n".format(self.gen_basis)) output.append(para_dict_to_string(self.input_parameters, "\n")) output.append("\n") return "\n".join(output)
[docs] def write_file(self, filename, cart_coords=False): """ Write the input string into a file Option: see __str__ method """ with zopen(filename, "w") as f: f.write(self.to_string(cart_coords))
[docs] def as_dict(self): return {"@module": self.__class__.__module__, "@class": self.__class__.__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}
[docs] @classmethod def from_dict(cls, d): return GaussianInput(mol=Molecule.from_dict(d["molecule"]), functional=d["functional"], basis_set=d["basis_set"], route_parameters=d["route_parameters"], title=d["title"], charge=d["charge"], spin_multiplicity=d["spin_multiplicity"], input_parameters=d["input_parameters"], link0_parameters=d["link0_parameters"])
[docs]class GaussianOutput(object): """ Parser for Gaussian output files. Args: filename: Filename of Gaussian output file. .. note:: Still in early beta. Attributes: .. attribute:: structures 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. .. attribute:: structures_input_orientation All structures from the calculation in the input orientation. .. attribute:: energies All energies from the calculation. .. attribute:: eigenvalues List of eigenvalues for the last geometry .. attribute:: MO_coefficients Matrix of MO coefficients for the last geometry .. attribute:: cart_forces All cartesian forces from the calculation. .. attribute:: frequencies 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. .. attribute:: hessian 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. .. attribute:: properly_terminated True if run has properly terminated .. attribute:: is_pcm True if run is a PCM run. .. attribute:: is_spin True if it is an unrestricted run .. attribute:: stationary_type If it is a relaxation run, indicates whether it is a minimum (Minimum) or a saddle point ("Saddle"). .. attribute:: corrections Thermochemical corrections if this run is a Freq run as a dict. Keys are "Zero-point", "Thermal", "Enthalpy" and "Gibbs Free Energy" .. attribute:: functional Functional used in the run. .. attribute:: basis_set Basis set used in the run .. attribute:: route Additional route parameters as a dict. For example, {'SP':"", "SCF":"Tight"} .. attribute:: dieze_tag # preceding the route line, e.g. "#P" .. attribute:: link0 Link0 parameters as a dict. E.g., {"%mem": "1000MW"} .. attribute:: charge Charge for structure .. attribute:: spin_multiplicity Spin multiplicity for structure .. attribute:: num_basis_func Number of basis functions in the run. .. attribute:: electrons number of alpha and beta electrons as (N alpha, N beta) .. attribute:: pcm PCM parameters and output if available. .. attribute:: errors error if not properly terminated (list to be completed in error_defs) .. attribute:: Mulliken_charges Mulliken atomic charges .. attribute:: eigenvectors 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) .. attribute:: molecular_orbital 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 ... } .. attribute:: atom_basis_labels 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, ...] .. attribute:: resumes List of gaussian data resume given at the end of the output file before the quotation. The resumes are given as string. .. attribute:: title Title of the gaussian run. .. attribute:: standard_orientation If True, the geometries stored in the structures are in the standard orientation. Else, the geometries are in the input orientation. .. attribute:: bond_orders 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): self.filename = filename self._parse(filename) @property def final_energy(self): return self.energies[-1] @property def final_structure(self): 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+" r"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") end_patt = re.compile(r"--+") orbital_patt = re.compile(r"(Alpha|Beta)\s*\S+\s*eigenvalues --(.*)") thermo_patt = re.compile(r"(Zero-point|Thermal) correction(.*)=" r"\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.*") freq_patt = re.compile(r"Frequencies\s--\s+(.*)") 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 = {} coord_txt = [] 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 routeline = "" standard_orientation = False parse_bond_order = False input_structures = list() std_structures = list() with zopen(filename) as f: for line in f: if parse_stage == 0: if parse_stage = 1 elif link0_patt.match(line): m = link0_patt.match(line) self.link0[] = elif or routeline != "": if set(line.strip()) == {"-"}: params = read_route_line(routeline) 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: routeline += line.strip() elif parse_stage == 1: if set(line.strip()) == {"-"} and self.title is None: self.title = "" elif self.title == "": self.title = line.strip() elif m = self.charge = int( self.spin_multiplicity = int( parse_stage = 2 elif parse_stage == 2: if self.is_pcm: self._check_pcm(line) if "freq" in route_lower and m = if == "Zero-point": self.corrections["Zero-point"] = float( else: key =" to ") self.corrections[key] = float( if read_coord: [f.readline() for i in range(3)] line = f.readline() sp = [] coords = [] while set(line.strip()) != {"-"}: toks = line.split() sp.append(Element.from_Z(int(toks[1]))) coords.append([float(x) for x in toks[3:6]]) line = f.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 = if m: forces.extend([float(_v) for _v in m.groups()[2:5]]) elif self.cart_forces.append(forces) forces = [] parse_forces = False # read molecular orbital eigenvalues if read_eigen: m = if m: eigen_txt.append(line) else: read_eigen = False self.eigenvalues = {Spin.up: []} for eigenline in eigen_txt: if "Alpha" in eigenline: self.eigenvalues[Spin.up] += [float(e) for e in float_patt.findall(eigenline)] elif "Beta" in eigenline: if Spin.down not in self.eigenvalues: self.eigenvalues[Spin.down] = [] self.eigenvalues[Spin.down] += [float(e) for e in float_patt.findall(eigenline)] eigen_txt = [] # read molecular orbital coefficients if (not num_basis_found) and \ m = self.num_basis_func = int( 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: f.readline() f.readline() self.atom_basis_labels = [] for i in range(self.num_basis_func): line = f.readline() # identify atom and OA labels m = if != "": iat = int( - 1 # atname = self.atom_basis_labels.append([]) else: self.atom_basis_labels[iat].append( # MO coefficients coeffs = [float(c) for c in float_patt.findall(line)] for j in range(len(coeffs)): mat_mo[spin][i, nMO + j] = coeffs[j] nMO += len(coeffs) line = f.readline() # manage pop=regular case (not all MO) if nMO < self.num_basis_func and \ ("Density Matrix:" in line or end_mo = True warnings.warn("POP=regular case, matrix " "coefficients not complete") f.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): i = 0 for iat in range(len(self.atom_basis_labels)): for label in self.atom_basis_labels[iat]: mo[spin][j][iat][label] = self.eigenvectors[spin][i, j] i += 1 self.molecular_orbital = mo elif parse_freq: while line.strip() != "": #  blank line ifreqs = [int(val) - 1 for val in line.split()] for ifreq 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 = f.readline() #  read normal modes line = f.readline() while values = list(map(float, float_patt.findall(line))) for i, ifreq in zip(range(0, len(values), 3), ifreqs): frequencies[ifreq]["mode"].extend(values[i:i+3]) line = f.readline() parse_freq = False self.frequencies.append(frequencies) frequencies = [] elif parse_hessian: #  read Hessian matrix under "Force constants in Cartesian coordinates" #  Hessian matrix is in the input orientation framework # WARNING : need #P in the route line parse_hessian = False ndf = 3 * len(input_structures[0]) self.hessian = np.zeros((ndf, ndf)) j_indices = range(5) jndf = 0 while jndf < ndf: for i in range(jndf, ndf): line = f.readline() vals = re.findall(r"\s*([+-]?\d+\.\d+[eEdD]?[+-]\d+)", line) vals = [float(val.replace("D", "E")) for val in vals] for jval, val in enumerate(vals): j = j_indices[jval] self.hessian[i, j] = val self.hessian[j, i] = val jndf += len(vals) line = f.readline() j_indices = [j + 5 for j in j_indices] elif parse_bond_order: # parse Wiberg bond order line = f.readline() line = f.readline() nat = len(input_structures[0]) matrix = list() for iat in range(nat): line = f.readline() matrix.append([float(v) for v in line.split()[2:]]) self.bond_orders = dict() for iat in range(nat): for jat in range(iat + 1, nat): self.bond_orders[(iat, jat)] = matrix[iat][jat] parse_bond_order = False elif m = if == "Normal": self.properly_terminated = True terminated = True elif error_defs = { "! Non-Optimized Parameters !": "Optimization " "error", "Convergence failure": "SCF convergence error" } m = self.errors.append(error_defs[]) elif m = self.electrons = (int(, int( elif (not self.is_pcm) and self.is_pcm = True self.pcm = {} elif "freq" in route_lower and "opt" in route_lower and \ self.stationary_type = "Saddle" elif m = self.energies.append(float("D", "E"))) elif m = oniom_patt.matcher(line) self.energies.append(float( elif m = self.energies.append(float( elif coord_txt = [] standard_orientation = True geom_orientation = "standard" read_coord = True elif coord_txt = [] geom_orientation = "input" read_coord = True elif not read_eigen and eigen_txt.append(line) read_eigen = True elif mulliken_txt = [] read_mulliken = True elif not parse_forces and parse_forces = True elif parse_freq = True [f.readline() for i in range(3)] elif if "Alpha" in line: self.is_spin = True read_mo = True elif parse_hessian = True elif resume = [] while not resume.append(line) line = f.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 parse_bond_order = True if read_mulliken: if not mulliken_txt.append(line) else: m = mulliken_charges = {} for line in mulliken_txt: if m = dic = {int( [, float(]} 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 if not terminated: warnings.warn("\n" + self.filename + ": Termination error or bad Gaussian output file !") def _check_pcm(self, line): energy_patt = re.compile(r"(Dispersion|Cavitation|Repulsion) energy" r"\s+\S+\s+=\s+(\S*)") total_patt = re.compile(r"with all non electrostatic terms\s+\S+\s+" r"=\s+(\S*)") parameter_patt = re.compile(r"(Eps|Numeral density|RSolv|Eps" r"\(inf[inity]*\))\s+=\s*(\S*)") if m = self.pcm['{} energy'.format(] = float( elif m = self.pcm['Total energy'] = float( elif m = self.pcm[] = float(
[docs] def as_dict(self): """ Json-serializable dict representation. """ structure = self.final_structure d = {"has_gaussian_completed": self.properly_terminated, "nsites": len(structure)} comp = structure.composition d["unit_cell_formula"] = comp.as_dict() d["reduced_cell_formula"] = Composition(comp.reduced_formula).as_dict() d["pretty_formula"] = comp.reduced_formula d["is_pcm"] = self.is_pcm d["errors"] = self.errors d["Mulliken_charges"] = self.Mulliken_charges unique_symbols = sorted(list(d["unit_cell_formula"].keys())) d["elements"] = unique_symbols d["nelements"] = len(unique_symbols) d["charge"] = self.charge d["spin_multiplicity"] = self.spin_multiplicity vin = {"route": self.route_parameters, "functional": self.functional, "basis_set": self.basis_set, "nbasisfunctions": self.num_basis_func, "pcm_parameters": self.pcm} d["input"] = vin nsites = len(self.final_structure) vout = { "energies": self.energies, "final_energy": self.final_energy, "final_energy_per_atom": self.final_energy / nsites, "molecule": structure.as_dict(), "stationary_type": self.stationary_type, "corrections": self.corrections } d['output'] = vout d["@module"] = self.__class__.__module__ d["@class"] = self.__class__.__name__ return d
[docs] def read_scan(self): """ Read a potential energy surface from a gaussian scan calculation. Returns: A dict: {"energies": [ values ], "coords": {"d1": [ values ], "A2", [ values ], ... }} "energies" are the energies of all points of the potential energy surface. "coords" are the internal coordinates used to compute the potential energy surface and the internal coordinates optimized, labelled by their name as defined in the calculation. """ def floatList(l): """ return a list of float from a list of string """ return [float(v) for v in l] scan_patt = re.compile(r"^\sSummary of the potential surface scan:") optscan_patt = re.compile(r"^\sSummary of Optimized Potential Surface Scan") # data dict return data = {"energies": list(), "coords": dict()} # read in file with zopen(self.filename, "r") as f: line = f.readline() while line != "": if optscan_patt.match(line): f.readline() line = f.readline() endScan = False while not endScan: data["energies"] += floatList(float_patt.findall(line)) line = f.readline() while not"(^\s+(\d+)|^\s-+)", line): icname = line.split()[0].strip() if icname in data["coords"]: data["coords"][icname] += floatList(float_patt.findall(line)) else: data["coords"][icname] = floatList(float_patt.findall(line)) line = f.readline() if"^\s-+", line): endScan = True else: line = f.readline() elif scan_patt.match(line): line = f.readline() data["coords"] = {icname: list() for icname in line.split()[1:-1]} f.readline() line = f.readline() while not"^\s-+", line): values = floatList(line.split()) data["energies"].append(values[-1]) for i, icname in enumerate(data["coords"]): data["coords"][icname].append(values[i+1]) line = f.readline() else: line = f.readline() return data
[docs] def get_scan_plot(self, coords=None): """ Get a matplotlib plot of the potential energy surface. Args: coords: internal coordinate name to use as abcissa. """ from pymatgen.util.plotting import pretty_plot plt = pretty_plot(12, 8) d = self.read_scan() if coords and coords in d["coords"]: x = d["coords"][coords] plt.xlabel(coords) else: x = range(len(d["energies"])) plt.xlabel("points") plt.ylabel("Energy (eV)") e_min = min(d["energies"]) y = [(e - e_min) * Ha_to_eV for e in d["energies"]] plt.plot(x, y, "ro--") return plt
[docs] def save_scan_plot(self, filename="scan.pdf", img_format="pdf", coords=None): """ Save matplotlib plot of the potential energy surface to a file. Args: filename: Filename to write to. img_format: Image format to use. Defaults to EPS. coords: internal coordinate name to use as abcissa. """ plt = self.get_scan_plot(coords) plt.savefig(filename, format=img_format)
[docs] def read_excitation_energies(self): """ Read a excitation energies after a TD-DFT calculation. Returns: A list: A list of tuple for each transition such as [(energie (eV), lambda (nm), oscillatory strength), ... ] """ transitions = list() # read in file with zopen(self.filename, "r") as f: line = f.readline() td = False while line != "": if"^\sExcitation energies and oscillator strengths:", line): td = True if td: if"^\sExcited State\s*\d", line): val = [float(v) for v in float_patt.findall(line)] transitions.append(tuple(val[0:3])) line = f.readline() return transitions
[docs] def get_spectre_plot(self, sigma=0.05, step=0.01): """ Get a matplotlib plot of the UV-visible xas. Transition are plotted as vertical lines and as a sum of normal functions with sigma with. The broadening is applied in energy and the xas is plotted as a function of the wavelength. Args: sigma: Full width at half maximum in eV for normal functions. step: bin interval in eV Returns: A dict: {"energies": values, "lambda": values, "xas": values} where values are lists of abscissa (energies, lamba) and the sum of gaussian functions (xas). A matplotlib plot. """ from pymatgen.util.plotting import pretty_plot from matplotlib.mlab import normpdf plt = pretty_plot(12, 8) transitions = self.read_excitation_energies() minval = min([val[0] for val in transitions]) - 5.0 * sigma maxval = max([val[0] for val in transitions]) + 5.0 * sigma npts = int((maxval - minval) / step) + 1 eneval = np.linspace(minval, maxval, npts) # in eV lambdaval = [cst.h * cst.c / (val * cst.e) * 1.e9 for val in eneval] # in nm # sum of gaussian functions spectre = np.zeros(npts) for trans in transitions: spectre += trans[2] * normpdf(eneval, trans[0], sigma) spectre /= spectre.max() plt.plot(lambdaval, spectre, "r-", label="spectre") data = {"energies": eneval, "lambda": lambdaval, "xas": spectre} # plot transitions as vlines plt.vlines([val[1] for val in transitions], 0., [val[2] for val in transitions], color="blue", label="transitions", linewidth=2) plt.xlabel("$\\lambda$ (nm)") plt.ylabel("Arbitrary unit") plt.legend() return data, plt
[docs] def save_spectre_plot(self, filename="spectre.pdf", img_format="pdf", sigma=0.05, step=0.01): """ Save matplotlib plot of the spectre to a file. Args: filename: Filename to write to. img_format: Image format to use. Defaults to EPS. sigma: Full width at half maximum in eV for normal functions. step: bin interval in eV """ d, plt = self.get_spectre_plot(sigma, step) plt.savefig(filename, format=img_format)
[docs] def to_input(self, mol=None, charge=None, spin_multiplicity=None, title=None, functional=None, basis_set=None, route_parameters=None, input_parameters=None, link0_parameters=None, dieze_tag=None, cart_coords=False): """ Create a new input object using by default the last geometry read in the output file and with the same calculation parameters. Arguments are the same as GaussianInput class. Returns gaunip (GaussianInput) : the gaussian input object """ if not mol: mol = self.final_structure if charge is None: charge = self.charge if spin_multiplicity is None: spin_multiplicity = self.spin_multiplicity if not title: title = self.title if not functional: functional = self.functional if not basis_set: basis_set = self.basis_set if not route_parameters: route_parameters = self.route_parameters if not link0_parameters: link0_parameters = self.link0 if not dieze_tag: dieze_tag = self.dieze_tag return GaussianInput(mol=mol, charge=charge, spin_multiplicity=spin_multiplicity, title=title, functional=functional, basis_set=basis_set, route_parameters=route_parameters, input_parameters=input_parameters, link0_parameters=link0_parameters, dieze_tag=dieze_tag)