gollum.py

#!/usr/bin/env python3

import sys,os
from parse.orca import *



def wrblock(fh,l):
    l[-1] = l[-1]+"\n"
    fh.write("\n".join(l))

def countiorb(orbs,nb):
    norb = 0
    for a in orbs:
        norb+= len(orbs[a])
    print("Total iorbs: %s" % norb)
    if nb != norb:
        print("Error: mismatch in number of orbtials and fock matrix")

if __name__ == "__main__":
    if len(sys.argv) > 1:
        fn = sys.argv[1]
    if not os.path.isfile(fn):
        print("I can't read %s" % fn)
        sys.exit()
    with open(fn, 'rt') as fh:
        orbs,orbidx = norbs(fh)
        fm = fock(fh)
        ol = overlap(fh)
    nb = fm.shape[0]
    countiorb(orbs,nb)
    with open('Extended_Molecule', 'wt') as fh:
        wrblock(fh,["# name: nspin","# type: scalar"," 1"])
        wrblock(fh,["# name: FermiE","# type: scalar"," -4.5"])
        wrblock(fh,["# name: iorb","# type: matrix","# rows: %s" % nb,"# columns: 4"])
        i=0
        for a in sorted(orbs.keys()):
            i+=1
            for n in range(0,len(orbs[a])):
                fh.write("\t".join([str(i),'0','1','0'])+"\n")
        wrblock(fh,["# name: kpoints_EM","# type: matrix","# rows: 1","# columns: 3"])
        fh.write(" 0.0000000000E+00   0.0000000000E+00   1.0000000000E+00\n")
        wrblock(fh,["# name: HSM","# type: matrix","# rows: %s" % nb**2,"# columns: 7"])
        for i in range(0,nb):
            for n in range(0,nb):
                fh.write("     1    %s    %s   %.10E   0.0000000000E+00  %.10E   0.0000000000E+00\n" % (n+1,i+1,ol[i][n],fm[i][n]))