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 Primitive Gaussian pairs and products for four-center integrals.
      10              : !>        The fixed radial workspace capacity follows the compiled legacy backend.
      11              : ! **************************************************************************************************
      12              : MODULE four_center_integral_types
      13              :    USE kinds,                           ONLY: dp
      14              :    USE libint_wrapper,                  ONLY: eri4_fundamentals_size => prim_data_f_size,&
      15              :                                               eri4_pgf_product_type => eri_primitive_data_type
      16              : 
      17              :    IMPLICIT NONE
      18              :    PRIVATE
      19              : 
      20              :    PUBLIC :: eri4_cell_type, eri4_screen_coeff_type, eri4_pgf_image_type, &
      21              :              eri4_pgf_pair_type, eri4_pgf_product_type, eri4_fundamentals_size
      22              : 
      23              : ! **************************************************************************************************
      24              :    TYPE eri4_cell_type
      25              :       REAL(dp)                                 :: cell(3) = 0.0_dp
      26              :       REAL(dp)                                 :: cell_r(3) = 0.0_dp
      27              :    END TYPE eri4_cell_type
      28              : 
      29              : ! **************************************************************************************************
      30              :    TYPE eri4_screen_coeff_type
      31              :       REAL(dp)                                 :: x(2) = 0.0_dp
      32              :    END TYPE eri4_screen_coeff_type
      33              : 
      34              : ! **************************************************************************************************
      35              :    TYPE eri4_pgf_image_type
      36              :       REAL(dp)                                 :: ra(3) = 0.0_dp, rb(3) = 0.0_dp
      37              :       REAL(dp)                                 :: rab2 = 0.0_dp
      38              :       REAL(dp)                                 :: S1234 = 0.0_dp
      39              :       REAL(dp)                                 :: P(3) = 0.0_dp
      40              :       REAL(dp)                                 :: R = 0.0_dp
      41              :       REAL(dp)                                 :: pgf_max = 0.0_dp
      42              :       REAL(dp), DIMENSION(3)                   :: bcell = 0.0_dp
      43              :    END TYPE eri4_pgf_image_type
      44              : 
      45              : ! **************************************************************************************************
      46              :    TYPE eri4_pgf_pair_type
      47              :       TYPE(eri4_pgf_image_type), DIMENSION(:), POINTER &
      48              :          :: image_list => NULL()
      49              :       INTEGER                                  :: nimages = 0
      50              :       REAL(dp)                                 :: zetapzetb = 0.0_dp
      51              :       REAL(dp)                                 :: ZetaInv = 0.0_dp
      52              :       REAL(dp)                                 :: zeta = 0.0_dp, zetb = 0.0_dp
      53              :       INTEGER                                  :: ipgf = 0, jpgf = 0
      54              :    END TYPE eri4_pgf_pair_type
      55              : 
      56            0 : END MODULE four_center_integral_types