Example #1
0
File: va.py Project: mdavezac/LaDa
  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
Example #2
0
File: va.py Project: mdavezac/LaDa
  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()