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: &
      13              :         do_potential_TShPSC, do_potential_coulomb, do_potential_gaussian, do_potential_long, &
      14              :         do_potential_mix_cl, do_potential_mix_cl_trunc, do_potential_mix_lg, do_potential_short, &
      15              :         do_potential_truncated
      16              :    USE kinds,                           ONLY: default_path_length,&
      17              :                                               dp
      18              : 
      19              :    IMPLICIT NONE
      20              : 
      21              :    PRIVATE
      22              : 
      23              :    INTEGER, PARAMETER, PUBLIC :: library_native = 0, &
      24              :                                  library_libint = 1
      25              : 
      26              : #if defined(__LIBINT)
      27              :    INTEGER, PARAMETER, PUBLIC :: default_coulomb_library = library_libint
      28              :    LOGICAL, PARAMETER         :: libint_available = .TRUE.
      29              : #else
      30              :    INTEGER, PARAMETER, PUBLIC :: default_coulomb_library = library_native
      31              :    LOGICAL, PARAMETER         :: libint_available = .FALSE.
      32              : #endif
      33              : 
      34              :    TYPE, PUBLIC :: integral_library_type
      35              :       INTEGER :: coulomb2_library = default_coulomb_library
      36              :       INTEGER :: coulomb3_library = default_coulomb_library
      37              :    END TYPE integral_library_type
      38              : 
      39              :    TYPE, PUBLIC :: coulomb_operator_type
      40              :       INTEGER                        :: potential_type = do_potential_coulomb
      41              :       REAL(dp)                       :: omega = 0.0_dp ! SR: erfc(omega*r)/r
      42              :       REAL(dp)                       :: cutoff_radius = 0.0_dp ! TC cutoff/effective SR range
      43              :       CHARACTER(default_path_length) :: filename = ""
      44              :       REAL(dp)                       :: scale_coulomb = 0.0_dp ! Only for WFC methods
      45              :       REAL(dp)                       :: scale_longrange = 0.0_dp ! Only for WFC methods
      46              :       REAL(dp)                       :: scale_gaussian = 0.0_dp ! Gaussian coefficient in mixed operators
      47              :    END TYPE coulomb_operator_type
      48              : 
      49              :    TYPE(integral_library_type), SAVE, PUBLIC :: active_integral_library = integral_library_type()
      50              : 
      51              :    PUBLIC :: compare_potential_types, integral_library_init
      52              : 
      53              : CONTAINS
      54              : 
      55              : ! **************************************************************************************************
      56              : !> \brief Compare the parameters defining two radial operators.
      57              : !> \param potential1 first operator
      58              : !> \param potential2 second operator
      59              : !> \return whether the operator selectors and their relevant parameters agree
      60              : !> \note Table filenames and effective short-range screening cutoffs are excluded.
      61              : ! **************************************************************************************************
      62        14098 :    PURE FUNCTION compare_potential_types(potential1, potential2) RESULT(equals)
      63              :       TYPE(coulomb_operator_type), INTENT(IN)            :: potential1, potential2
      64              :       LOGICAL                                            :: equals
      65              : 
      66        14098 :       equals = .FALSE.
      67        14098 :       IF (potential1%potential_type /= potential2%potential_type) RETURN
      68              : 
      69        13270 :       equals = .TRUE.
      70          714 :       SELECT CASE (potential1%potential_type)
      71              :       CASE (do_potential_short, do_potential_long, do_potential_gaussian)
      72          714 :          IF (potential1%omega /= potential2%omega) equals = .FALSE.
      73              :       CASE (do_potential_truncated, do_potential_TShPSC)
      74           16 :          IF (potential1%cutoff_radius /= potential2%cutoff_radius) equals = .FALSE.
      75              :       CASE (do_potential_mix_cl, do_potential_mix_cl_trunc)
      76            2 :          IF (potential1%omega /= potential2%omega) equals = .FALSE.
      77            2 :          IF (potential1%scale_coulomb /= potential2%scale_coulomb) equals = .FALSE.
      78            2 :          IF (potential1%scale_longrange /= potential2%scale_longrange) equals = .FALSE.
      79            2 :          IF (potential1%potential_type == do_potential_mix_cl_trunc) THEN
      80            2 :             IF (potential1%cutoff_radius /= potential2%cutoff_radius) equals = .FALSE.
      81              :          END IF
      82              :       CASE (do_potential_mix_lg)
      83            0 :          IF (potential1%omega /= potential2%omega) equals = .FALSE.
      84            0 :          IF (potential1%scale_longrange /= potential2%scale_longrange) equals = .FALSE.
      85        13270 :          IF (potential1%scale_gaussian /= potential2%scale_gaussian) equals = .FALSE.
      86              :       END SELECT
      87              :    END FUNCTION compare_potential_types
      88              : 
      89              : ! **************************************************************************************************
      90              : !> \brief Resolves requested Coulomb integral libraries against the compiled-in backends.
      91              : !> \param coulomb2_library requested two-center Coulomb integral library
      92              : !> \param coulomb3_library requested three-center Coulomb integral library
      93              : !> \param fallback_applied whether an unavailable Libint request was replaced by the native backend
      94              : ! **************************************************************************************************
      95        11793 :    SUBROUTINE integral_library_init(coulomb2_library, coulomb3_library, fallback_applied)
      96              :       INTEGER, INTENT(IN)                                :: coulomb2_library, coulomb3_library
      97              :       LOGICAL, INTENT(OUT)                               :: fallback_applied
      98              : 
      99        11793 :       active_integral_library%coulomb2_library = coulomb2_library
     100        11793 :       active_integral_library%coulomb3_library = coulomb3_library
     101        11793 :       fallback_applied = .FALSE.
     102              : 
     103              :       IF (.NOT. libint_available) THEN
     104              :          IF (active_integral_library%coulomb2_library == library_libint) THEN
     105              :             active_integral_library%coulomb2_library = library_native
     106              :             fallback_applied = .TRUE.
     107              :          END IF
     108              :          IF (active_integral_library%coulomb3_library == library_libint) THEN
     109              :             active_integral_library%coulomb3_library = library_native
     110              :             fallback_applied = .TRUE.
     111              :          END IF
     112              :       END IF
     113              : 
     114        11793 :    END SUBROUTINE integral_library_init
     115              : 
     116            0 : END MODULE integral_library_types