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Add script to facilitate the generation of STO exponents
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#!/usr/bin/env python3 | ||
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'''Returns STO exponents according to the usual geometric series.''' | ||
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import argparse | ||
import numpy as np | ||
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from sktools.skdef import Skdef | ||
from sktools import skgen | ||
import sktools.common as sc | ||
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USAGE = \ | ||
''' | ||
Prints a set of Slater-type orbital exponents, following the usual geometric | ||
series for a given atomic number. | ||
''' | ||
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def main(cmdlineargs=None): | ||
'''Main driver routine.''' | ||
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args = parseargs(cmdlineargs) | ||
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exponents = get_exponents( | ||
args.atnum, args.nexp, a0=args.a0, extra=args.extra) | ||
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print(((args.nexp + int(args.extra)) * ' {:.4f}').format(*exponents)) | ||
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def parseargs(cmdlineargs): | ||
'''Parses command line arguments and returns the parser instance.''' | ||
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parser = argparse.ArgumentParser(description=USAGE) | ||
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msg = 'atomic number of element to parametrize' | ||
parser.add_argument('atnum', metavar='Z', type=int, help=msg) | ||
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msg = 'number of exponents' | ||
parser.add_argument('nexp', metavar='N', type=int, help=msg) | ||
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msg = 'smallest exponent (default: 0.5)' | ||
parser.add_argument('-s', '--start', metavar='a0', dest='a0', | ||
default=0.5, type=float, help=msg) | ||
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msg = 'adds one additional exponent beyond the atomic number, proved to' + \ | ||
' be useful for large atoms like e.g. Au (default: False)' | ||
parser.add_argument( | ||
'-e', '--extra', dest='extra', action='store_true', help=msg) | ||
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args = parser.parse_args(args=cmdlineargs) | ||
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# check input consistence | ||
if args.atnum < 1 or args.atnum > 118: | ||
raise ValueError('Invalid atomic number, choose 0 < Z < 119.') | ||
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if args.nexp < 1: | ||
raise ValueError('Invalid number of STO exponents, choose N > 0.') | ||
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if args.a0 <= 0.0: | ||
raise ValueError('Invalid smallest exponents, choose positive a0.') | ||
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return args | ||
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def get_exponents(atnum, nexp, a0=0.5, extra=False): | ||
'''Generates Slater exponents according to geometric series. | ||
a0, a0*r, a0*r**2, a0*r**3, a0*r**4, ... | ||
Args: | ||
atnum (int): atomic number | ||
nexp (int): number of exponents (excluding extra one) | ||
a0 (float): smallest exponent, usually 0.5 or similar | ||
extra (bool): add one more exponent beyond atomic number, | ||
proved to useful for larger atoms like e.g. Au | ||
Returns: | ||
exponents (1darray): generated STO exponents | ||
''' | ||
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rr = (a0 / float(atnum))**(1.0 / float((nexp - 1))) | ||
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if extra: | ||
nn = nexp + 1 | ||
else: | ||
nn = nexp | ||
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exponents = np.empty(nn, dtype=float) | ||
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if extra: | ||
for iexp in range(nn): | ||
exponents[nn - iexp - 1] = atnum * rr**float(iexp - 1) | ||
else: | ||
for iexp in range(nn): | ||
exponents[nn - iexp - 1] = atnum * rr**float(iexp) | ||
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return exponents | ||
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if __name__ == '__main__': | ||
main() |