Source code for pyscf.pbc.gto.basis.parse_cp2k

#!/usr/bin/env python
# Copyright 2014-2018 The PySCF Developers. All Rights Reserved.
# Licensed under the Apache License, Version 2.0 (the "License");
# you may not use this file except in compliance with the License.
# You may obtain a copy of the License at
# Unless required by applicable law or agreed to in writing, software
# distributed under the License is distributed on an "AS IS" BASIS,
# See the License for the specific language governing permissions and
# limitations under the License.
# Author: Timothy Berkelbach <>

parse CP2K format

import re
from pyscf.gto.basis import parse_nwchem
from pyscf import __config__

DISABLE_EVAL = getattr(__config__, 'DISABLE_EVAL', False)

MAXL = 8

[docs]def parse(string, optimize=False): '''Parse the basis text which is in CP2K format, return an internal basis format which can be assigned to :attr:`Mole.basis` Lines started with # are ignored. ''' bastxt = [] for dat in string.splitlines(): x = dat.split('#')[0].strip() if (x and not x.startswith('END') and not x.startswith('BASIS')): bastxt.append(x) return _parse(bastxt, optimize)
[docs]def load(basisfile, symb, optimize=False): return _parse(search_seg(basisfile, symb), optimize)
def _parse(blines, optimize=False): header_ln = blines.pop(0) nsets = int(blines.pop(0)) basis = [] for n in range(nsets): comp = [int(p) for p in blines.pop(0).split()] n, lmin, lmax, nexps, ncontractions = comp[0], comp[1], comp[2], comp[3], comp[4:] basis_n = [[l] for l in range(lmin,lmax+1)] for nexp in range(nexps): line = blines.pop(0) dat = line.split() try: bfun = [float(x) for x in dat] except ValueError: if DISABLE_EVAL: raise ValueError('Failed to parse basis %s' % line) else: bfun = eval(','.join(dat)) exp = bfun.pop(0) for i,l in enumerate(range(lmin,lmax+1)): cl = [exp] for c in range(ncontractions[i]): cl.append(bfun.pop(0)) basis_n[i].append(tuple(cl)) basis.extend(basis_n) basis_sorted = [] for l in range(MAXL): basis_sorted.extend([b for b in basis if b[0] == l]) if optimize: basis_sorted = parse_nwchem.optimize_contraction(basis_sorted) basis_sorted = parse_nwchem.remove_zero(basis_sorted) return basis_sorted BASIS_SET_DELIMITER = re.compile('# *BASIS SET.*\n')
[docs]def search_seg(basisfile, symb): with open(basisfile, 'r') as fin: fdata = re.split(BASIS_SET_DELIMITER, for dat in fdata[1:]: dat0 = dat.split(None, 1) if dat0 and dat0[0] == symb: # remove blank lines return [x.strip() for x in dat.splitlines() if x.strip() and 'END' not in x] raise RuntimeError('Basis not found for %s in %s' % (symb, basisfile))