Line data    Source code

       1             : !--------------------------------------------------------------------------------------------------!
       2             : !   CP2K: A general program to perform molecular dynamics simulations                              !
       3             : !   Copyright 2000-2024 CP2K developers group <https://cp2k.org>                                   !
       4             : !                                                                                                  !
       5             : !   SPDX-License-Identifier: GPL-2.0-or-later                                                      !
       6             : !--------------------------------------------------------------------------------------------------!
       7             : 
       8             : ! **************************************************************************************************
       9             : !> \brief Full parametrization of Fock matrix, ie. the identity parametrization.
      10             : !> \author Ole Schuett
      11             : ! **************************************************************************************************
      12             : MODULE pao_linpot_full
      13             :    USE basis_set_types,                 ONLY: gto_basis_set_type
      14             :    USE kinds,                           ONLY: dp
      15             :    USE qs_environment_types,            ONLY: get_qs_env,&
      16             :                                               qs_environment_type
      17             :    USE qs_kind_types,                   ONLY: get_qs_kind,&
      18             :                                               qs_kind_type
      19             : #include "./base/base_uses.f90"
      20             : 
      21             :    IMPLICIT NONE
      22             : 
      23             :    PRIVATE
      24             : 
      25             :    CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'pao_linpot_full'
      26             : 
      27             :    PUBLIC :: linpot_full_count_terms, linpot_full_calc_terms
      28             : 
      29             : CONTAINS
      30             : 
      31             : ! **************************************************************************************************
      32             : !> \brief Count number of terms for given atomic kind
      33             : !> \param qs_env ...
      34             : !> \param ikind ...
      35             : !> \param nterms ...
      36             : ! **************************************************************************************************
      37         108 :    SUBROUTINE linpot_full_count_terms(qs_env, ikind, nterms)
      38             :       TYPE(qs_environment_type), POINTER                 :: qs_env
      39             :       INTEGER, INTENT(IN)                                :: ikind
      40             :       INTEGER, INTENT(OUT)                               :: nterms
      41             : 
      42             :       INTEGER                                            :: n
      43             :       TYPE(gto_basis_set_type), POINTER                  :: basis_set
      44         108 :       TYPE(qs_kind_type), DIMENSION(:), POINTER          :: qs_kind_set
      45             : 
      46         108 :       CALL get_qs_env(qs_env, qs_kind_set=qs_kind_set)
      47         108 :       CALL get_qs_kind(qs_kind_set(ikind), basis_set=basis_set)
      48         108 :       n = basis_set%nsgf
      49         108 :       nterms = n + n*(n - 1)/2
      50             : 
      51         108 :    END SUBROUTINE linpot_full_count_terms
      52             : 
      53             : ! **************************************************************************************************
      54             : !> \brief Builds potential terms
      55             : !> \param V_blocks ...
      56             : ! **************************************************************************************************
      57          39 :    SUBROUTINE linpot_full_calc_terms(V_blocks)
      58             :       REAL(dp), DIMENSION(:, :, :), INTENT(OUT)          :: V_blocks
      59             : 
      60             :       INTEGER                                            :: i, j, kterm, n, nterms
      61             : 
      62          39 :       N = SIZE(V_blocks, 1)
      63          39 :       CPASSERT(SIZE(V_blocks, 2) == N)
      64          39 :       nterms = SIZE(V_blocks, 3)
      65             : 
      66       50550 :       V_blocks = 0.0_dp
      67             :       kterm = 0
      68         250 :       DO i = 1, N
      69         987 :       DO j = i, N
      70         737 :          kterm = kterm + 1
      71         737 :          V_blocks(i, j, kterm) = 1.0_dp
      72         948 :          V_blocks(j, i, kterm) = 1.0_dp
      73             :       END DO
      74             :       END DO
      75             : 
      76          39 :       CPASSERT(kterm == nterms)
      77          39 :    END SUBROUTINE linpot_full_calc_terms
      78             : 
      79             : END MODULE pao_linpot_full