Line data    Source code

       1              : !--------------------------------------------------------------------------------------------------!
       2              : !   CP2K: A general program to perform molecular dynamics simulations                              !
       3              : !   Copyright 2000-2026 CP2K developers group <https://cp2k.org>                                   !
       4              : !                                                                                                  !
       5              : !   SPDX-License-Identifier: GPL-2.0-or-later                                                      !
       6              : !--------------------------------------------------------------------------------------------------!
       7              : 
       8              : ! **************************************************************************************************
       9              : !> \brief Library choices for electronic integral APIs.
      10              : ! **************************************************************************************************
      11              : MODULE integral_library_types
      12              :    USE input_constants,                 ONLY: do_potential_coulomb
      13              :    USE kinds,                           ONLY: default_path_length,&
      14              :                                               dp
      15              : 
      16              :    IMPLICIT NONE
      17              : 
      18              :    PRIVATE
      19              : 
      20              :    INTEGER, PARAMETER, PUBLIC :: library_native = 0, &
      21              :                                  library_libint = 1
      22              : 
      23              :    TYPE, PUBLIC :: integral_library_type
      24              :       INTEGER :: coulomb2_library = library_native
      25              :       INTEGER :: coulomb3_library = library_native
      26              :    END TYPE integral_library_type
      27              : 
      28              :    TYPE, PUBLIC :: coulomb_operator_type
      29              :       INTEGER                        :: potential_type = do_potential_coulomb
      30              :       REAL(dp)                       :: omega = 0.0_dp ! SR: erfc(omega*r)/r
      31              :       REAL(dp)                       :: cutoff_radius = 0.0_dp ! TC cutoff/effective SR range
      32              :       CHARACTER(default_path_length) :: filename = ""
      33              :       REAL(dp)                       :: scale_coulomb = 0.0_dp ! Only for WFC methods
      34              :       REAL(dp)                       :: scale_longrange = 0.0_dp ! Only for WFC methods
      35              :    END TYPE coulomb_operator_type
      36              : 
      37              :    TYPE(integral_library_type), SAVE, PUBLIC :: active_integral_library = integral_library_type()
      38              : 
      39            0 : END MODULE integral_library_types