LCOV - code coverage report
Current view: top level - src - pao_linpot_full.F (source / functions) Coverage Total Hit
Test: CP2K Regtests (git:42dac4a) Lines: 100.0 % 19 19
Test Date: 2025-07-25 12:55:17 Functions: 100.0 % 2 2

            Line data    Source code
       1              : !--------------------------------------------------------------------------------------------------!
       2              : !   CP2K: A general program to perform molecular dynamics simulations                              !
       3              : !   Copyright 2000-2025 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
        

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