Merge pull request #72 from vanderhe/stoExponentsScript

Utility for Slater exponent generation

sktools/setup.cfg

@@ -29,6 +29,7 @@ console_scripts =
     collectspinw = sktools.scripts.collectspinw:main
     collectwavecoeffs = sktools.scripts.collectwavecoeffs:main
     skdiff = sktools.scripts.skdiff:main
+    skexp = sktools.scripts.skexp:main
     skgen = sktools.scripts.skgen:main
     skmanip = sktools.scripts.skmanip:main
 

sktools/src/sktools/scripts/skexp.py

@@ -0,0 +1,104 @@
+#!/usr/bin/env python3
+
+'''
+Prints STO exponents according to the usual geometric series.
+(see for example DOI: 10.1063/1.1679962)
+'''
+
+import argparse
+import numpy as np
+
+
+USAGE = \
+    '''
+    Prints a set of Slater-type orbital exponents, following the usual geometric
+    series for a given atomic number.
+    '''
+
+
+def main(cmdlineargs=None):
+    '''Main driver routine.'''
+
+    args = parseargs(cmdlineargs)
+
+    exponents = get_exponents(
+        args.atnum, args.nexp, a0=args.a0, extra=args.extra)
+
+    print(((args.nexp + int(args.extra)) * ' {:.4f}').format(*exponents))
+
+
+def parseargs(cmdlineargs):
+    '''Parses command line arguments and returns the parser instance.'''
+
+    parser = argparse.ArgumentParser(description=USAGE)
+
+    msg = 'atomic number of element to parametrize'
+    parser.add_argument('atnum', metavar='Z', type=int, help=msg)
+
+    msg = 'number of exponents'
+    parser.add_argument('nexp', metavar='N', type=int, help=msg)
+
+    msg = 'smallest exponent (default: 0.5)'
+    parser.add_argument('-s', '--start', metavar='a0', dest='a0',
+                        default=0.5, type=float, help=msg)
+
+    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)
+
+    args = parser.parse_args(args=cmdlineargs)
+
+    # check input consistence
+    if args.atnum < 1 or args.atnum > 118:
+        raise ValueError('Invalid atomic number, choose 0 < Z < 119.')
+
+    if args.nexp < 1:
+        raise ValueError('Invalid number of STO exponents, choose N > 0.')
+
+    if args.a0 <= 0.0:
+        raise ValueError('Invalid smallest exponents, choose positive a0.')
+
+    return args
+
+
+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
+
+    '''
+
+    rr = (a0 / float(atnum))**(1.0 / float((nexp - 1)))
+
+    if extra:
+        nn = nexp + 1
+    else:
+        nn = nexp
+
+    exponents = np.empty(nn, dtype=float)
+
+    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)
+
+    return exponents
+
+
+if __name__ == '__main__':
+    main()