Line data    Source code

       1              : !--------------------------------------------------------------------------------------------------!
       2              : !   CP2K: A general program to perform molecular dynamics simulations                              !
       3              : !   Copyright 2000-2025 CP2K developers group <https://cp2k.org>                                   !
       4              : !                                                                                                  !
       5              : !   SPDX-License-Identifier: GPL-2.0-or-later                                                      !
       6              : !--------------------------------------------------------------------------------------------------!
       7              : 
       8              : ! **************************************************************************************************
       9              : !> \brief Atomic Polarization Tensor calculation by dF/d(E-field) finite differences
      10              : !> \author Leo Decking, Hossam Elgabarty
      11              : ! **************************************************************************************************
      12              : 
      13              : MODULE qs_apt_fdiff_types
      14              : 
      15              :    USE kinds,                           ONLY: dp
      16              :    !USE physcon, ONLY: debye
      17              : #include "./base/base_uses.f90"
      18              : 
      19              :    IMPLICIT NONE
      20              :    PRIVATE
      21              :    CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qs_apt_fdiff_types'
      22              :    LOGICAL, PARAMETER, PRIVATE :: debug_this_module = .FALSE.
      23              :    PUBLIC :: apt_fdiff_point_type, apt_fdiff_points_type
      24              : 
      25              :    TYPE apt_fdiff_point_type
      26              :       REAL(kind=dp), DIMENSION(:, :), ALLOCATABLE :: forces
      27              :    END TYPE apt_fdiff_point_type
      28              : 
      29              :    TYPE apt_fdiff_points_type
      30              :       !TYPE(apt_fdiff_point_type) :: point_no_field ! Only for forward differences
      31              :       TYPE(apt_fdiff_point_type), DIMENSION(1:3, 1:2) :: point_field = apt_fdiff_point_type()
      32              :       REAL(kind=dp)                                   :: field_strength = 0.0_dp
      33              :    END TYPE apt_fdiff_points_type
      34              : 
      35            0 : END MODULE qs_apt_fdiff_types