LCOV - code coverage report
Current view: top level - src/pw_env - cp_spline_utils.F (source / functions) Coverage Total Hit
Test: CP2K Regtests (git:42dac4a) Lines: 96.4 % 56 54
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 utils to manipulate splines on the regular grid of a pw
      10              : !> \par History
      11              : !>      01.2014 move routines related to input_section_types to separate file.
      12              : !> \author Ole Schuett
      13              : ! **************************************************************************************************
      14              : MODULE cp_spline_utils
      15              :    USE input_section_types,             ONLY: section_vals_type,&
      16              :                                               section_vals_val_get
      17              :    USE kinds,                           ONLY: dp
      18              :    USE pw_methods,                      ONLY: do_standard_sum,&
      19              :                                               pw_axpy,&
      20              :                                               pw_zero
      21              :    USE pw_pool_types,                   ONLY: pw_pool_type
      22              :    USE pw_spline_utils,                 ONLY: &
      23              :         add_coarse2fine, add_fine2coarse, find_coeffs, pw_spline_do_precond, &
      24              :         pw_spline_precond_create, pw_spline_precond_release, pw_spline_precond_set_kind, &
      25              :         pw_spline_precond_type, spl3_1d_transf_border1, spl3_1d_transf_coeffs, spl3_nopbc, &
      26              :         spl3_nopbct, spl3_pbc
      27              :    USE pw_types,                        ONLY: pw_r3d_rs_type
      28              : #include "../base/base_uses.f90"
      29              : 
      30              :    IMPLICIT NONE
      31              :    PRIVATE
      32              : 
      33              :    CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'cp_spline_utils'
      34              : 
      35              :    PUBLIC ::  pw_prolongate_s3, pw_restrict_s3
      36              : 
      37              :    ! input constants
      38              :    INTEGER, PARAMETER, PUBLIC               :: pw_interp = 1, &
      39              :                                                spline3_nopbc_interp = 2, &
      40              :                                                spline3_pbc_interp = 3
      41              : 
      42              : CONTAINS
      43              : 
      44              : ! **************************************************************************************************
      45              : !> \brief restricts the function from a fine grid to a coarse one
      46              : !> \param pw_fine_in the fine grid
      47              : !> \param pw_coarse_out the coarse grid
      48              : !> \param coarse_pool ...
      49              : !> \param param_section ...
      50              : !> \author fawzi
      51              : !> \note
      52              : !>      extremely slow (but correct) version
      53              : ! **************************************************************************************************
      54         9558 :    SUBROUTINE pw_restrict_s3(pw_fine_in, pw_coarse_out, coarse_pool, param_section)
      55              : 
      56              :       TYPE(pw_r3d_rs_type), INTENT(IN)                   :: pw_fine_in
      57              :       TYPE(pw_r3d_rs_type), INTENT(INOUT)                :: pw_coarse_out
      58              :       TYPE(pw_pool_type), POINTER                        :: coarse_pool
      59              :       TYPE(section_vals_type), POINTER                   :: param_section
      60              : 
      61              :       CHARACTER(len=*), PARAMETER                        :: routineN = 'pw_restrict_s3'
      62              : 
      63              :       INTEGER                                            :: aint_precond, handle, interp_kind, &
      64              :                                                             max_iter, precond_kind
      65              :       INTEGER, DIMENSION(2, 3)                           :: bo
      66              :       INTEGER, SAVE                                      :: ifile = 0
      67              :       LOGICAL                                            :: pbc, safe_computation, success
      68              :       REAL(kind=dp)                                      :: eps_r, eps_x
      69              :       TYPE(pw_r3d_rs_type)                               :: coeffs, values
      70              :       TYPE(pw_spline_precond_type)                       :: precond
      71              : 
      72         1062 :       ifile = ifile + 1
      73         1062 :       CALL timeset(routineN, handle)
      74              :       CALL section_vals_val_get(param_section, "safe_computation", &
      75         1062 :                                 l_val=safe_computation)
      76              :       CALL section_vals_val_get(param_section, "aint_precond", &
      77         1062 :                                 i_val=aint_precond)
      78              :       CALL section_vals_val_get(param_section, "precond", &
      79         1062 :                                 i_val=precond_kind)
      80              :       CALL section_vals_val_get(param_section, "max_iter", &
      81         1062 :                                 i_val=max_iter)
      82              :       CALL section_vals_val_get(param_section, "eps_r", &
      83         1062 :                                 r_val=eps_r)
      84              :       CALL section_vals_val_get(param_section, "eps_x", &
      85         1062 :                                 r_val=eps_x)
      86              :       CALL section_vals_val_get(param_section, "kind", &
      87         1062 :                                 i_val=interp_kind)
      88              : 
      89         1062 :       pbc = (interp_kind == spline3_pbc_interp)
      90         1062 :       CPASSERT(pbc .OR. interp_kind == spline3_nopbc_interp)
      91        10620 :       bo = pw_coarse_out%pw_grid%bounds_local
      92         1062 :       CALL coarse_pool%create_pw(values)
      93         1062 :       CALL pw_zero(values)
      94              : 
      95              :       CALL add_fine2coarse(fine_values_pw=pw_fine_in, &
      96              :                            coarse_coeffs_pw=values, &
      97              :                            weights_1d=spl3_1d_transf_coeffs/2._dp, w_border0=0.5_dp, &
      98              :                            w_border1=spl3_1d_transf_border1/2._dp, pbc=pbc, &
      99         1062 :                            safe_computation=safe_computation)
     100              : 
     101         1062 :       CALL coarse_pool%create_pw(coeffs)
     102              :       CALL pw_spline_precond_create(precond, precond_kind=aint_precond, &
     103         1062 :                                     pool=coarse_pool, pbc=pbc, transpose=.TRUE.)
     104         1062 :       CALL pw_spline_do_precond(precond, values, coeffs)
     105         1062 :       CALL pw_spline_precond_set_kind(precond, precond_kind)
     106         1062 :       IF (pbc) THEN
     107              :          success = find_coeffs(values=values, coeffs=coeffs, &
     108              :                                linOp=spl3_pbc, preconditioner=precond, pool=coarse_pool, &
     109            0 :                                eps_r=eps_r, eps_x=eps_x, max_iter=max_iter, sumtype=do_standard_sum)
     110              :       ELSE
     111              :          success = find_coeffs(values=values, coeffs=coeffs, &
     112              :                                linOp=spl3_nopbct, preconditioner=precond, pool=coarse_pool, &
     113         1062 :                                eps_r=eps_r, eps_x=eps_x, max_iter=max_iter, sumtype=do_standard_sum)
     114              :       END IF
     115         1062 :       CALL pw_spline_precond_release(precond)
     116              : 
     117         1062 :       CALL pw_zero(pw_coarse_out)
     118         1062 :       CALL pw_axpy(coeffs, pw_coarse_out)
     119              : 
     120         1062 :       CALL coarse_pool%give_back_pw(values)
     121         1062 :       CALL coarse_pool%give_back_pw(coeffs)
     122         1062 :       CALL timestop(handle)
     123              : 
     124         9558 :    END SUBROUTINE pw_restrict_s3
     125              : 
     126              : ! **************************************************************************************************
     127              : !> \brief prolongates a function from a coarse grid into a fine one
     128              : !> \param pw_coarse_in the coarse grid
     129              : !> \param pw_fine_out the fine grid
     130              : !> \param coarse_pool ...
     131              : !> \param param_section ...
     132              : !> \author fawzi
     133              : !> \note
     134              : !>      extremely slow (but correct) version
     135              : ! **************************************************************************************************
     136        20340 :    SUBROUTINE pw_prolongate_s3(pw_coarse_in, pw_fine_out, coarse_pool, &
     137              :                                param_section)
     138              :       TYPE(pw_r3d_rs_type), INTENT(IN)                   :: pw_coarse_in, pw_fine_out
     139              :       TYPE(pw_pool_type), POINTER                        :: coarse_pool
     140              :       TYPE(section_vals_type), POINTER                   :: param_section
     141              : 
     142              :       CHARACTER(len=*), PARAMETER                        :: routineN = 'pw_prolongate_s3'
     143              : 
     144              :       INTEGER                                            :: aint_precond, handle, interp_kind, &
     145              :                                                             max_iter, precond_kind
     146              :       INTEGER, DIMENSION(2, 3)                           :: bo
     147              :       INTEGER, SAVE                                      :: ifile = 0
     148              :       LOGICAL                                            :: pbc, safe_computation, success
     149              :       REAL(kind=dp)                                      :: eps_r, eps_x
     150              :       TYPE(pw_r3d_rs_type)                               :: coeffs
     151              :       TYPE(pw_spline_precond_type)                       :: precond
     152              : 
     153         2260 :       ifile = ifile + 1
     154         2260 :       CALL timeset(routineN, handle)
     155         2260 :       CALL coarse_pool%create_pw(coeffs)
     156        22600 :       bo = pw_coarse_in%pw_grid%bounds_local
     157              :       CALL section_vals_val_get(param_section, "safe_computation", &
     158         2260 :                                 l_val=safe_computation)
     159              :       CALL section_vals_val_get(param_section, "aint_precond", &
     160         2260 :                                 i_val=aint_precond)
     161              :       CALL section_vals_val_get(param_section, "precond", &
     162         2260 :                                 i_val=precond_kind)
     163              :       CALL section_vals_val_get(param_section, "max_iter", &
     164         2260 :                                 i_val=max_iter)
     165              :       CALL section_vals_val_get(param_section, "eps_r", &
     166         2260 :                                 r_val=eps_r)
     167              :       CALL section_vals_val_get(param_section, "eps_x", &
     168         2260 :                                 r_val=eps_x)
     169              :       CALL section_vals_val_get(param_section, "kind", &
     170         2260 :                                 i_val=interp_kind)
     171              : 
     172         2260 :       pbc = (interp_kind == spline3_pbc_interp)
     173         2260 :       CPASSERT(pbc .OR. interp_kind == spline3_nopbc_interp)
     174              :       CALL pw_spline_precond_create(precond, precond_kind=aint_precond, &
     175         2260 :                                     pool=coarse_pool, pbc=pbc, transpose=.FALSE.)
     176         2260 :       CALL pw_spline_do_precond(precond, pw_coarse_in, coeffs)
     177         2260 :       CALL pw_spline_precond_set_kind(precond, precond_kind)
     178         2260 :       IF (pbc) THEN
     179              :          success = find_coeffs(values=pw_coarse_in, coeffs=coeffs, &
     180              :                                linOp=spl3_pbc, preconditioner=precond, pool=coarse_pool, &
     181              :                                eps_r=eps_r, eps_x=eps_x, &
     182            0 :                                max_iter=max_iter, sumtype=do_standard_sum)
     183              :       ELSE
     184              :          success = find_coeffs(values=pw_coarse_in, coeffs=coeffs, &
     185              :                                linOp=spl3_nopbc, preconditioner=precond, pool=coarse_pool, &
     186              :                                eps_r=eps_r, eps_x=eps_x, &
     187         2260 :                                max_iter=max_iter, sumtype=do_standard_sum)
     188              :       END IF
     189         2260 :       CPASSERT(success)
     190         2260 :       CALL pw_spline_precond_release(precond)
     191              : 
     192              :       CALL add_coarse2fine(coarse_coeffs_pw=coeffs, &
     193              :                            fine_values_pw=pw_fine_out, &
     194              :                            weights_1d=spl3_1d_transf_coeffs, &
     195              :                            w_border0=1._dp, &
     196              :                            w_border1=spl3_1d_transf_border1, &
     197         2260 :                            pbc=pbc, safe_computation=safe_computation)
     198              : 
     199         2260 :       CALL coarse_pool%give_back_pw(coeffs)
     200              : 
     201         2260 :       CALL timestop(handle)
     202              : 
     203        20340 :    END SUBROUTINE pw_prolongate_s3
     204              : 
     205              : END MODULE cp_spline_utils
        

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