update Grid3D with displacement use this subroutine if only molecular geometry in A has been changed. note that A should be already updated with update_Atom_set_with_displacement() in atom_in_mol.f90.
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| type(atom_set), | intent(in) | :: | a(:) | |||
| type(grid3d), | intent(inout) | :: | g | |||
| real(kind=long), | intent(in) | :: | displacement(:) |