Initial Polarization Process

This commit is contained in:
2023-02-23 04:07:40 -03:00
parent 0f7484756b
commit b9b6c373b1
6 changed files with 73 additions and 23 deletions

View File

@@ -34,6 +34,9 @@ class Crystal:
else:
self.cells.append(cell)
def get_number_of_charges(self):
return len(self.cells[0][0])
def _is_valid_cell(self, cell: List[Molecule]) -> bool:
if len(cell) == len(self.structure):
for i, molecule in enumerate(cell):