def _print_escan_input():
from os.path import join as make_path
from pylada.physics import a0
file = open(make_path(self.dir, self.vff_inputfile), "w")
for i in xrange(3):
for j in xrange(3):
print >>file, structure.cell(i,j) * structure.scale / a0("A"),
for j in xrange(3):
print >>file, structure.cell(i,j)
print >>file
def __call__(self, x):
""" Returns value of function at x. """
import numpy as np
from os.path import join as make_path
assert self._size is not None
run_vff = self._setx(x)
if run_vff:
vff.evaluate()
vff.print_escan_input( make_path(self.dir, self.vff_inputfile) )
else: self._print_escan_input()
return self.functional()
