source: util/src/convertPCP2MPQC.py.in@ 7b991d

#!@PYTHON@
#
# crudely converts an espack config file to a mpqc config file

import sys, string, re, math
wrerr = sys.stderr.write

config = open(sys.argv[1]+".conf", "r")
input = open(sys.argv[1]+".in", "w")


BASIS = "STO-3G"

# parse in atom coordinates & element symbols
n=0
atompos = []
elements = []
sys.stdout.write("Elemente: ")
for line in config:
    if re.compile("Ion_Type[0-9]+[^_]+").match(line):
        words = line.split("Type")
        words2 = (words[0]+"Type_"+words[1]).split()
        sys.stdout.write(words2[8]+" ")
        elements.append(words2[8])
    if re.compile("Ion_Type[0-9]+[_]+").match(line):
        words = line.split()
        iontype = words[0].split("_")
        print words
        atompos.append(iontype[1].lstrip("Type")+"_"+words[1]+"_"+words[2]+"_"+words[3])
        n=n+1
sys.stdout.write("\n")
print "I found ",n," atoms."

# general stuff
print >>input,"% espack2mpqc.sh"
print >>input,"mpqc: ("
print >>input,"\tsavestate = no"
print >>input,"\tdo_gradient = yes"
print >>input,"\tmole<CLHF>: ("
print >>input,"\t\tmolecule<Molecule>: ("
print >>input,"\t\t\tunit = angstrom"
print >>input,"\t\t\t{ atoms    geometry } = {"
for i in range(n):
  atome = atompos[i].split("_")
  print >>input,"\t\t\t\t%s\t%s\t%s\t%s" % (elements[int(atome[0])-1], atome[1], atome[2], atome[3])
print >>input,"\t\t\t}"
print >>input,"\t\t)"
print >>input,"\t\tbasis<GaussianBasisSet>: ("
print >>input,"\t\t\tname = \"%s\"" % (BASIS)
print >>input,"\t\t\tmolecule = $:mpqc:mole:molecule"
print >>input,"\t\t)"
print >>input,"\t)"
print >>input,")"