msspec_python3/msspec/es/Modules/es_domain.py

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2019-11-14 15:16:51 +01:00
# coding: utf-8
import unittest
import numpy
import delaunay.core as delc
from ase import Atoms
def Define_Domain(set,ncover,ratio) :
#defines the sphere englobing the molecule, such as we will have at least ncover empty spheres around the molecule,
#and this empty sphere have a size around ratio x {global size of muffin tin atom size}
def Distance(A,B)
#calculate distance between A and B
try :
assert len(A) == len(B)
d=0
for l in range(0,len(A))
d+=(B[l]-A[l])**2
d=sqrt(d)
except AssertionError :
print("Error : distance calculated from two points in different spaces")