esta.gaussianBag.xx_input_grrm
¶
GenerateCom
¶
read_xyz()
¶
input:
filename, str, filename xyz file name
output:
atomic positions: array: rank 2 array of shape (natoms, 3)
atomic labels: list/array of strings: rank 1 array of atomic labels
no of atoms: scalar
read_xyz2(xyz2file)
¶
input:
filename, str, filename xyz file name
output:
atomic positions: array: rank 2 array of shape (natoms, 3)
atomic labels: list/array of strings: rank 1 array of atomic labels
no of atoms: scalar
flags_grrm(**kwargs)
¶
other options in GRRM code for calculation types e.g:
Options sublink=/home/kumarsonu/bin/link_excode_allv3.1_.py Add Interaction Fragm.1=56,57,58,1 Fragm.2=59-62 1 2 Gamma=200.0 END NOFC KeepIntFiles DownDC=12
write_com(**kwargs)
¶
input:
atomic postions
atomic labels
no of atoms
output:
com file containing info of atomic structure
write_com_2xyz(xyz2file, **kwargs)
¶
input:
atomic postions
atomic labels
no of atoms
_________________ --> all of these variable read form 1xyz file ..by
calling self.read_xyz()
str: xyz file name ---2nd xyz filename correspinding to product of rxn
output:
com file containing info of atomic structure info of two atomic systems