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              : #if defined(__LIBINT)
      24              :    INTEGER, PARAMETER, PUBLIC :: default_coulomb_library = library_libint
      25              :    LOGICAL, PARAMETER         :: libint_available = .TRUE.
      26              : #else
      27              :    INTEGER, PARAMETER, PUBLIC :: default_coulomb_library = library_native
      28              :    LOGICAL, PARAMETER         :: libint_available = .FALSE.
      29              : #endif
      30              : 
      31              :    TYPE, PUBLIC :: integral_library_type
      32              :       INTEGER :: coulomb2_library = default_coulomb_library
      33              :       INTEGER :: coulomb3_library = default_coulomb_library
      34              :    END TYPE integral_library_type
      35              : 
      36              :    TYPE, PUBLIC :: coulomb_operator_type
      37              :       INTEGER                        :: potential_type = do_potential_coulomb
      38              :       REAL(dp)                       :: omega = 0.0_dp ! SR: erfc(omega*r)/r
      39              :       REAL(dp)                       :: cutoff_radius = 0.0_dp ! TC cutoff/effective SR range
      40              :       CHARACTER(default_path_length) :: filename = ""
      41              :       REAL(dp)                       :: scale_coulomb = 0.0_dp ! Only for WFC methods
      42              :       REAL(dp)                       :: scale_longrange = 0.0_dp ! Only for WFC methods
      43              :    END TYPE coulomb_operator_type
      44              : 
      45              :    TYPE(integral_library_type), SAVE, PUBLIC :: active_integral_library = integral_library_type()
      46              : 
      47              :    PUBLIC :: integral_library_init
      48              : 
      49              : CONTAINS
      50              : 
      51              : ! **************************************************************************************************
      52              : !> \brief Resolves requested Coulomb integral libraries against the compiled-in backends.
      53              : !> \param coulomb2_library requested two-center Coulomb integral library
      54              : !> \param coulomb3_library requested three-center Coulomb integral library
      55              : !> \param fallback_applied whether an unavailable Libint request was replaced by the native backend
      56              : ! **************************************************************************************************
      57        11585 :    SUBROUTINE integral_library_init(coulomb2_library, coulomb3_library, fallback_applied)
      58              :       INTEGER, INTENT(IN)                                :: coulomb2_library, coulomb3_library
      59              :       LOGICAL, INTENT(OUT)                               :: fallback_applied
      60              : 
      61        11585 :       active_integral_library%coulomb2_library = coulomb2_library
      62        11585 :       active_integral_library%coulomb3_library = coulomb3_library
      63        11585 :       fallback_applied = .FALSE.
      64              : 
      65              :       IF (.NOT. libint_available) THEN
      66              :          IF (active_integral_library%coulomb2_library == library_libint) THEN
      67              :             active_integral_library%coulomb2_library = library_native
      68              :             fallback_applied = .TRUE.
      69              :          END IF
      70              :          IF (active_integral_library%coulomb3_library == library_libint) THEN
      71              :             active_integral_library%coulomb3_library = library_native
      72              :             fallback_applied = .TRUE.
      73              :          END IF
      74              :       END IF
      75              : 
      76        11585 :    END SUBROUTINE integral_library_init
      77              : 
      78            0 : END MODULE integral_library_types