Commit a97421b0 authored by hebrewsnabla's avatar hebrewsnabla
Browse files

add scan

parent 2fec3c3c
from pyscf import gto
def rigid(internal, var, vrange, unit=1):
for v in vrange:
newint = internal.replace(var, '%f'%v)
newcart = gto.format_atom(newint, unit=unit)
newcart = atm2str(newcart)
def atm2str(atm):
s = ''
for a in atm:
s += a[0]
s += ' %f %f %f\n' % tuple(a[1])
return s
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