Source code for pymatgen.io.feff.inputs

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

"""
This module defines classes for reading/manipulating/writing the main sections
of FEFF input file(feff.inp), namely HEADER, ATOMS, POTENTIAL and the program
control tags.

XANES and EXAFS input files, are available, for non-spin case at this time.
"""

import re
import warnings
from operator import itemgetter

from tabulate import tabulate

import numpy as np

from monty.io import zopen
from monty.json import MSONable

from pymatgen import Structure, Lattice, Element, Molecule
from pymatgen.io.cif import CifParser
from pymatgen.symmetry.analyzer import SpacegroupAnalyzer
from pymatgen.util.io_utils import clean_lines
from pymatgen.util.string import str_delimited

__author__ = "Alan Dozier, Kiran Mathew"
__credits__ = "Anubhav Jain, Shyue Ping Ong"
__copyright__ = "Copyright 2011, The Materials Project"
__version__ = "1.0.3"
__maintainer__ = "Alan Dozier"
__email__ = "adozier@uky.edu"
__status__ = "Beta"
__date__ = "April 7, 2013"

# **Non-exhaustive** list of valid Feff.inp tags
VALID_FEFF_TAGS = ("CONTROL", "PRINT", "ATOMS", "POTENTIALS", "RECIPROCAL",
                   "REAL", "MARKER", "LATTICE", "TITLE", "RMULTIPLIER",
                   "SGROUP", "COORDINATES", "EQUIVALENCE", "CIF", "CGRID",
                   "CFAVERAGE", "OVERLAP", "EXAFS", "XANES", "ELNES", "EXELFS",
                   "LDOS", "ELLIPTICITY", "MULTIPOLE", "POLARIZATION",
                   "RHOZZP", "DANES", "FPRIME", "NRIXS", "XES", "XNCD",
                   "XMCD", "XNCDCONTROL", "END", "KMESH", "PRINT", "EGRID",
                   "DIMS", "AFOLP", "EDGE", "COMPTON", "DANES",
                   "FPRIME" "MDFF", "HOLE", "COREHOLE", "S02", "CHBROAD",
                   "EXCHANGE", "FOLP", "NOHOLE", "RGRID", "SCF",
                   "UNFREEZEF", "CHSHIFT", "DEBYE",
                   "INTERSTITIAL", "CHWIDTH", "EGAP", "EPS0", "EXTPOT",
                   "ION", "JUMPRM", "EXPOT", "SPIN", "LJMAX", "LDEC", "MPSE",
                   "PLASMON", "RPHASES", "RSIGMA", "PMBSE", "TDLDA", "FMS",
                   "DEBYA", "OPCONS", "PREP", "RESTART", "SCREEN", "SETE",
                   "STRFACTORS", "BANDSTRUCTURE", "RPATH", "NLEG", "PCRITERIA",
                   "SYMMETRY", "SS", "CRITERIA", "IORDER", "NSTAR", "ABSOLUTE",
                   "CORRECTIONS", "SIG2", "SIG3", "MBCONV", "SFCONV", "RCONV",
                   "SELF", "SFSE", "MAGIC", "TARGET", "STRFAC")





[docs]class Atoms(MSONable): """ Atomic cluster centered around the absorbing atom. """ def __init__(self, struct, absorbing_atom, radius): """ Args: struct (Structure): input structure absorbing_atom (str/int): Symbol for absorbing atom or site index radius (float): radius of the atom cluster in Angstroms. """ if struct.is_ordered: self.struct = struct self.pot_dict = get_atom_map(struct) else: raise ValueError("Structure with partial occupancies cannot be " "converted into atomic coordinates!") self.absorbing_atom, self.center_index = \ get_absorbing_atom_symbol_index(absorbing_atom, struct) self.radius = radius self._cluster = self._set_cluster() def _set_cluster(self): """ Compute and set the cluster of atoms as a Molecule object. The siteato coordinates are translated such that the absorbing atom(aka central atom) is at the origin. Returns: Molecule """ center = self.struct[self.center_index].coords sphere = self.struct.get_neighbors(self.struct[self.center_index], self.radius) symbols = [self.absorbing_atom] coords = [[0, 0, 0]] for i, site_dist in enumerate(sphere): site_symbol = re.sub(r"[^aA-zZ]+", "", site_dist[0].species_string) symbols.append(site_symbol) coords.append(site_dist[0].coords - center) return Molecule(symbols, coords) @property def cluster(self): """ Returns the atomic cluster as a Molecule object. """ return self._cluster
[docs] @staticmethod def atoms_string_from_file(filename): """ Reads atomic shells from file such as feff.inp or ATOMS file The lines are arranged as follows: x y z ipot Atom Symbol Distance Number with distance being the shell radius and ipot an integer identifying the potential used. Args: filename: File name containing atomic coord data. Returns: Atoms string. """ with zopen(filename, "rt") as fobject: f = fobject.readlines() coords = 0 atoms_str = [] for line in f: if coords == 0: find_atoms = line.find("ATOMS") if find_atoms >= 0: coords = 1 if coords == 1 and not ("END" in line): atoms_str.append(line.replace("\r", "")) return ''.join(atoms_str)
[docs] @staticmethod def cluster_from_file(filename): """ Parse the feff input file and return the atomic cluster as a Molecule object. Args: filename (str): path the feff input file Returns: Molecule: the atomic cluster as Molecule object. The absorbing atom is the one at the origin. """ atoms_string = Atoms.atoms_string_from_file(filename) line_list = [l.split() for l in atoms_string.splitlines()[3:]] coords = [] symbols = [] for l in line_list: if l: coords.append([float(i) for i in l[:3]]) symbols.append(l[4]) return Molecule(symbols, coords)
[docs] def get_lines(self): """ Returns a list of string representations of the atomic configuration information(x, y, z, ipot, atom_symbol, distance, id). Returns: list: list of strings, sorted by the distance from the absorbing atom. """ lines = [["{:f}".format(self._cluster[0].x), "{:f}".format(self._cluster[0].y), "{:f}".format(self._cluster[0].z), 0, self.absorbing_atom, "0.0", 0]] for i, site in enumerate(self._cluster[1:]): site_symbol = re.sub(r"[^aA-zZ]+", "", site.species_string) ipot = self.pot_dict[site_symbol] lines.append(["{:f}".format(site.x), "{:f}".format(site.y), "{:f}".format(site.z), ipot, site_symbol, "{:f}".format(self._cluster.get_distance(0, i + 1)), i + 1]) return sorted(lines, key=itemgetter(5))
def __str__(self): """ String representation of Atoms file. """ lines_sorted = self.get_lines() # TODO: remove the formatting and update the unittests lines_formatted = str(tabulate(lines_sorted, headers=["* x", "y", "z", "ipot", "Atom", "Distance", "Number"])) atom_list = lines_formatted.replace("--", "**") return ''.join(["ATOMS\n", atom_list, "\nEND\n"])
[docs] def write_file(self, filename='ATOMS'): """ Write Atoms list to file. Args: filename: path for file to be written """ with zopen(filename, "wt") as f: f.write(str(self) + "\n")
[docs]class Tags(dict): """ FEFF control parameters. """ def __init__(self, params=None): """ Args: params: A set of input parameters as a dictionary. """ super().__init__() if params: self.update(params) def __setitem__(self, key, val): """ Add parameter-val pair. Warns if parameter is not in list of valid Feff tags. Also cleans the parameter and val by stripping leading and trailing white spaces. Arg: key: dict key value value: value associated with key in dictionary """ if key.strip().upper() not in VALID_FEFF_TAGS: warnings.warn(key.strip() + " not in VALID_FEFF_TAGS list") super().__setitem__(key.strip(), Tags.proc_val(key.strip(), val.strip()) if isinstance(val, str) else val)
[docs] def as_dict(self): """ Dict representation. Returns: Dictionary of parameters from fefftags object """ tags_dict = dict(self) tags_dict['@module'] = self.__class__.__module__ tags_dict['@class'] = self.__class__.__name__ return tags_dict
[docs] @staticmethod def from_dict(d): """ Creates Tags object from a dictionary. Args: d: Dict of feff parameters and values. Returns: Tags object """ i = Tags() for k, v in d.items(): if k not in ("@module", "@class"): i[k] = v return i
[docs] def get_string(self, sort_keys=False, pretty=False): """ Returns a string representation of the Tags. The reason why this method is different from the __str__ method is to provide options for pretty printing. Args: sort_keys: Set to True to sort the Feff parameters alphabetically. Defaults to False. pretty: Set to True for pretty aligned output. Defaults to False. Returns: String representation of Tags. """ keys = self.keys() if sort_keys: keys = sorted(keys) lines = [] for k in keys: if isinstance(self[k], dict): if k in ["ELNES", "EXELFS"]: lines.append([k, self._stringify_val(self[k]["ENERGY"])]) beam_energy = self._stringify_val(self[k]["BEAM_ENERGY"]) beam_energy_list = beam_energy.split() if int(beam_energy_list[1]) == 0: # aver=0, specific beam direction lines.append([beam_energy]) lines.append([self._stringify_val(self[k]["BEAM_DIRECTION"])]) else: # no cross terms for orientation averaged spectrum beam_energy_list[2] = str(0) lines.append([self._stringify_val(beam_energy_list)]) lines.append([self._stringify_val(self[k]["ANGLES"])]) lines.append([self._stringify_val(self[k]["MESH"])]) lines.append([self._stringify_val(self[k]["POSITION"])]) else: lines.append([k, self._stringify_val(self[k])]) if pretty: return tabulate(lines) else: return str_delimited(lines, None, " ")
@staticmethod def _stringify_val(val): """ Convert the given value to string. """ if isinstance(val, list): return " ".join([str(i) for i in val]) else: return str(val) def __str__(self): return self.get_string()
[docs] def write_file(self, filename='PARAMETERS'): """ Write Tags to a Feff parameter tag file. Args: filename: filename and path to write to. """ with zopen(filename, "wt") as f: f.write(self.__str__() + "\n")
[docs] @staticmethod def from_file(filename="feff.inp"): """ Creates a Feff_tag dictionary from a PARAMETER or feff.inp file. Args: filename: Filename for either PARAMETER or feff.inp file Returns: Feff_tag object """ with zopen(filename, "rt") as f: lines = list(clean_lines(f.readlines())) params = {} eels_params = [] ieels = -1 ieels_max = -1 for i, line in enumerate(lines): m = re.match(r"([A-Z]+\d*\d*)\s*(.*)", line) if m: key = m.group(1).strip() val = m.group(2).strip() val = Tags.proc_val(key, val) if key not in ("ATOMS", "POTENTIALS", "END", "TITLE"): if key in ["ELNES", "EXELFS"]: ieels = i ieels_max = ieels + 5 else: params[key] = val if ieels >= 0: if i >= ieels and i <= ieels_max: if i == ieels + 1: if int(line.split()[1]) == 1: ieels_max -= 1 eels_params.append(line) if eels_params: if len(eels_params) == 6: eels_keys = ['BEAM_ENERGY', 'BEAM_DIRECTION', 'ANGLES', 'MESH', 'POSITION'] else: eels_keys = ['BEAM_ENERGY', 'ANGLES', 'MESH', 'POSITION'] eels_dict = {"ENERGY": Tags._stringify_val(eels_params[0].split()[1:])} for k, v in zip(eels_keys, eels_params[1:]): eels_dict[k] = str(v) params[str(eels_params[0].split()[0])] = eels_dict return Tags(params)
[docs] @staticmethod def proc_val(key, val): """ Static helper method to convert Feff parameters to proper types, e.g. integers, floats, lists, etc. Args: key: Feff parameter key val: Actual value of Feff parameter. """ list_type_keys = list(VALID_FEFF_TAGS) del list_type_keys[list_type_keys.index("ELNES")] del list_type_keys[list_type_keys.index("EXELFS")] boolean_type_keys = () float_type_keys = ("S02", "EXAFS", "RPATH") def smart_int_or_float(numstr): if numstr.find(".") != -1 or numstr.lower().find("e") != -1: return float(numstr) else: return int(numstr) try: if key.lower() == 'cif': m = re.search(r"\w+.cif", val) return m.group(0) if key in list_type_keys: output = list() toks = re.split(r"\s+", val) for tok in toks: m = re.match(r"(\d+)\*([\d\.\-\+]+)", tok) if m: output.extend([smart_int_or_float(m.group(2))] * int(m.group(1))) else: output.append(smart_int_or_float(tok)) return output if key in boolean_type_keys: m = re.search(r"^\W+([TtFf])", val) if m: if m.group(1) == "T" or m.group(1) == "t": return True else: return False raise ValueError(key + " should be a boolean type!") if key in float_type_keys: return float(val) except ValueError: return val.capitalize() return val.capitalize()
[docs] def diff(self, other): """ Diff function. Compares two PARAMETER files and indicates which parameters are the same and which are not. Useful for checking whether two runs were done using the same parameters. Args: other: The other PARAMETER dictionary to compare to. Returns: Dict of the format {"Same" : parameters_that_are_the_same, "Different": parameters_that_are_different} Note that the parameters are return as full dictionaries of values. """ similar_param = {} different_param = {} for k1, v1 in self.items(): if k1 not in other: different_param[k1] = {"FEFF_TAGS1": v1, "FEFF_TAGS2": "Default"} elif v1 != other[k1]: different_param[k1] = {"FEFF_TAGS1": v1, "FEFF_TAGS2": other[k1]} else: similar_param[k1] = v1 for k2, v2 in other.items(): if k2 not in similar_param and k2 not in different_param: if k2 not in self: different_param[k2] = {"FEFF_TAGS1": "Default", "FEFF_TAGS2": v2} return {"Same": similar_param, "Different": different_param}
def __add__(self, other): """ Add all the values of another Tags object to this object Facilitates the use of "standard" Tags """ params = dict(self) for k, v in other.items(): if k in self and v != self[k]: raise ValueError("Tags have conflicting values!") else: params[k] = v return Tags(params)
[docs]class Potential(MSONable): """ FEFF atomic potential. """ def __init__(self, struct, absorbing_atom): """ Args: struct (Structure): Structure object. absorbing_atom (str/int): Absorbing atom symbol or site index """ if struct.is_ordered: self.struct = struct self.pot_dict = get_atom_map(struct) else: raise ValueError("Structure with partial occupancies cannot be " "converted into atomic coordinates!") self.absorbing_atom, _ = \ get_absorbing_atom_symbol_index(absorbing_atom, struct)
[docs] @staticmethod def pot_string_from_file(filename='feff.inp'): """ Reads Potential parameters from a feff.inp or FEFFPOT file. The lines are arranged as follows: ipot Z element lmax1 lmax2 stoichometry spinph Args: filename: file name containing potential data. Returns: FEFFPOT string. """ with zopen(filename, "rt") as f_object: f = f_object.readlines() ln = -1 pot_str = ["POTENTIALS\n"] pot_tag = -1 pot_data = 0 pot_data_over = 1 sep_line_pattern = [re.compile('ipot.*Z.*tag.*lmax1.*lmax2.*spinph'), re.compile('^[*]+.*[*]+$')] for line in f: if pot_data_over == 1: ln += 1 if pot_tag == -1: pot_tag = line.find("POTENTIALS") ln = 0 if pot_tag >= 0 and ln > 0 and pot_data_over > 0: try: if len(sep_line_pattern[0].findall(line)) > 0 or \ len(sep_line_pattern[1].findall(line)) > 0: pot_str.append(line) elif int(line.split()[0]) == pot_data: pot_data += 1 pot_str.append(line.replace("\r", "")) except (ValueError, IndexError): if pot_data > 0: pot_data_over = 0 return ''.join(pot_str).rstrip('\n')
[docs] @staticmethod def pot_dict_from_string(pot_data): """ Creates atomic symbol/potential number dictionary forward and reverse Arg: pot_data: potential data in string format Returns: forward and reverse atom symbol and potential number dictionaries. """ pot_dict = {} pot_dict_reverse = {} begin = 0 ln = -1 for line in pot_data.split("\n"): try: if begin == 0 and line.split()[0] == "0": begin += 1 ln = 0 if begin == 1: ln += 1 if ln > 0: atom = line.split()[2] index = int(line.split()[0]) pot_dict[atom] = index pot_dict_reverse[index] = atom except (ValueError, IndexError): pass return pot_dict, pot_dict_reverse
def __str__(self): """ Returns a string representation of potential parameters to be used in the feff.inp file, determined from structure object. The lines are arranged as follows: ipot Z element lmax1 lmax2 stoichiometry spinph Returns: String representation of Atomic Coordinate Shells. """ central_element = Element(self.absorbing_atom) ipotrow = [[0, central_element.Z, central_element.symbol, -1, -1, .0001, 0]] for el, amt in self.struct.composition.items(): ipot = self.pot_dict[el.symbol] ipotrow.append([ipot, el.Z, el.symbol, -1, -1, amt, 0]) ipot_sorted = sorted(ipotrow, key=itemgetter(0)) ipotrow = str(tabulate(ipot_sorted, headers=["*ipot", "Z", "tag", "lmax1", "lmax2", "xnatph(stoichometry)", "spinph"])) ipotlist = ipotrow.replace("--", "**") ipotlist = ''.join(["POTENTIALS\n", ipotlist]) return ipotlist
[docs] def write_file(self, filename='POTENTIALS'): """ Write to file. Args: filename: filename and path to write potential file to. """ with zopen(filename, "wt") as f: f.write(str(self) + "\n")
[docs]class Paths(MSONable): """ Set FEFF scattering paths('paths.dat' file used by the 'genfmt' module). """ def __init__(self, atoms, paths, degeneracies=None): """ Args: atoms (Atoms): Atoms object paths (list(list)): list of paths. Each path is a list of atom indices in the atomic cluster(the molecular cluster created by Atoms class). e.g. [[0, 1, 2], [5, 9, 4, 1]] -> 2 paths: one with 3 legs and the other with 4 legs. degeneracies (list): list of degeneracies, one for each path. Set to 1 if not specified. """ self.atoms = atoms self.paths = paths self.degeneracies = degeneracies or [1] * len(paths) assert len(self.degeneracies) == len(self.paths) def __str__(self): lines = ["PATH", "---------------"] # max possible, to avoid name collision count down from max value. path_index = 9999 for i, legs in enumerate(self.paths): lines.append("{} {} {}".format(path_index, len(legs), self.degeneracies[i])) lines.append("x y z ipot label") for l in legs: coords = self.atoms.cluster[l].coords.tolist() tmp = "{:.6f} {:.6f} {:.6f}".format(*tuple(coords)) element = str(self.atoms.cluster[l].specie.name) # the potential index for the absorbing atom(the one at the cluster origin) is 0 potential = 0 if np.linalg.norm(coords) <= 1e-6 else self.atoms.pot_dict[element] tmp = "{} {} {}".format(tmp, potential, element) lines.append(tmp) path_index -= 1 return "\n".join(lines)
[docs] def write_file(self, filename="paths.dat"): """ Write paths.dat. """ with zopen(filename, "wt") as f: f.write(str(self) + "\n")
[docs]class FeffParserError(Exception): """ Exception class for Structure. Raised when the structure has problems, e.g., atoms that are too close. """
[docs]def get_atom_map(structure): """ Returns a dict that maps each atomic symbol to a unique integer starting from 1. Args: structure (Structure) Returns: dict """ syms = [site.specie.symbol for site in structure] unique_pot_atoms = [] [unique_pot_atoms.append(i) for i in syms if not unique_pot_atoms.count(i)] atom_map = {} for i, atom in enumerate(unique_pot_atoms): atom_map[atom] = i + 1 return atom_map
[docs]def get_absorbing_atom_symbol_index(absorbing_atom, structure): """ Return the absorbing atom symboll and site index in the given structure. Args: absorbing_atom (str/int): symbol or site index structure (Structure) Returns: str, int: symbol and site index """ if isinstance(absorbing_atom, str): return absorbing_atom, structure.indices_from_symbol(absorbing_atom)[0] elif isinstance(absorbing_atom, int): return str(structure[absorbing_atom].specie), absorbing_atom else: raise ValueError("absorbing_atom must be either specie symbol or site index")