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              : !> \par History
      10              : !>      Code to return a gridlevel associated with a given gaussian exponent
      11              : !> \author Joost VandeVondele (27.02.02)
      12              : ! **************************************************************************************************
      13              : MODULE gaussian_gridlevels
      14              :    USE cp_log_handling,                 ONLY: cp_get_default_logger,&
      15              :                                               cp_logger_type
      16              :    USE cp_output_handling,              ONLY: cp_print_key_finished_output,&
      17              :                                               cp_print_key_unit_nr
      18              :    USE input_section_types,             ONLY: section_vals_release,&
      19              :                                               section_vals_retain,&
      20              :                                               section_vals_type
      21              :    USE kinds,                           ONLY: dp,&
      22              :                                               int_8
      23              :    USE message_passing,                 ONLY: mp_comm_type,&
      24              :                                               mp_para_env_type
      25              : #include "../base/base_uses.f90"
      26              : 
      27              :    IMPLICIT NONE
      28              : 
      29              :    PRIVATE
      30              : 
      31              :    CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'gaussian_gridlevels'
      32              : 
      33              : ! **************************************************************************************************
      34              :    TYPE gridlevel_info_type
      35              :       INTEGER                         :: ngrid_levels = 0
      36              :       REAL(KIND=dp), POINTER, DIMENSION(:) :: cutoff => NULL()
      37              :       INTEGER(KIND=int_8), POINTER, DIMENSION(:) :: count => NULL()
      38              :       INTEGER(KIND=int_8)                         :: total_count = 0_int_8
      39              :       REAL(KIND=dp)                  :: rel_cutoff = 0.0_dp
      40              :       TYPE(section_vals_type), POINTER :: print_section => NULL()
      41              :    END TYPE gridlevel_info_type
      42              : 
      43              :    PUBLIC :: gridlevel_info_type
      44              :    PUBLIC :: gaussian_gridlevel
      45              :    PUBLIC :: init_gaussian_gridlevel
      46              :    PUBLIC :: destroy_gaussian_gridlevel
      47              : 
      48              : CONTAINS
      49              : 
      50              : ! **************************************************************************************************
      51              : !> \brief ...
      52              : !> \param gridlevel_info ...
      53              : !> \param ngrid_levels ...
      54              : !> \param cutoff ...
      55              : !> \param rel_cutoff ...
      56              : !> \param print_section ...
      57              : ! **************************************************************************************************
      58         9974 :    SUBROUTINE init_gaussian_gridlevel(gridlevel_info, ngrid_levels, cutoff, rel_cutoff, print_section)
      59              :       TYPE(gridlevel_info_type), INTENT(OUT)             :: gridlevel_info
      60              :       INTEGER, INTENT(IN)                                :: ngrid_levels
      61              :       REAL(KIND=dp), DIMENSION(ngrid_levels), INTENT(IN) :: cutoff
      62              :       REAL(KIND=dp), INTENT(IN)                          :: rel_cutoff
      63              :       TYPE(section_vals_type), INTENT(IN), TARGET        :: print_section
      64              : 
      65              :       INTEGER                                            :: i
      66              : 
      67        29922 :       ALLOCATE (gridlevel_info%cutoff(ngrid_levels))
      68        29922 :       ALLOCATE (gridlevel_info%count(ngrid_levels))
      69         9974 :       gridlevel_info%ngrid_levels = ngrid_levels
      70         9974 :       gridlevel_info%rel_cutoff = rel_cutoff
      71        39778 :       DO i = 1, ngrid_levels
      72        29804 :          gridlevel_info%cutoff(i) = cutoff(i)
      73        39778 :          gridlevel_info%count(i) = 0
      74              :       END DO
      75         9974 :       gridlevel_info%print_section => print_section
      76         9974 :       CALL section_vals_retain(gridlevel_info%print_section)
      77         9974 :    END SUBROUTINE init_gaussian_gridlevel
      78              : 
      79              : ! **************************************************************************************************
      80              : !> \brief ...
      81              : !> \param gridlevel_info ...
      82              : !> \param para_env ...
      83              : ! **************************************************************************************************
      84         9974 :    SUBROUTINE destroy_gaussian_gridlevel(gridlevel_info, para_env)
      85              :       TYPE(gridlevel_info_type), INTENT(INOUT)           :: gridlevel_info
      86              :       TYPE(mp_para_env_type), INTENT(IN), OPTIONAL       :: para_env
      87              : 
      88              :       INTEGER                                            :: i, output_unit
      89              :       LOGICAL                                            :: do_io
      90              :       TYPE(cp_logger_type), POINTER                      :: logger
      91              :       TYPE(mp_comm_type)                                 :: group
      92              : 
      93         9974 :       NULLIFY (logger)
      94        19948 :       logger => cp_get_default_logger()
      95         9974 :       IF (PRESENT(para_env)) THEN
      96         1031 :          group = para_env
      97              :          do_io = .FALSE. !subgroups completely mess up the output file
      98              :       ELSE
      99         8943 :          group = logger%para_env
     100              :          do_io = .TRUE.
     101              :       END IF
     102              : 
     103              :       IF (do_io) THEN
     104              : 
     105         8943 :          CALL group%sum(gridlevel_info%total_count)
     106        60303 :          CALL group%sum(gridlevel_info%count)
     107              : 
     108              :          output_unit = cp_print_key_unit_nr(logger, gridlevel_info%print_section, &
     109         8943 :                                             "", extension=".Log")
     110              : 
     111         8943 :          IF (output_unit > 0) THEN
     112         2027 :             WRITE (output_unit, '(/,T2,A,A)') "----------------------------------------", &
     113         4054 :                "---------------------------------------"
     114         2027 :             WRITE (output_unit, '(T2,A,T35,A,T77,A)') "----", "MULTIGRID INFO", "----"
     115         2027 :             WRITE (output_unit, '(T2,A,A)') "----------------------------------------", &
     116         4054 :                "---------------------------------------"
     117         2027 :             IF (gridlevel_info%ngrid_levels > 1) THEN
     118         6534 :                DO i = 1, gridlevel_info%ngrid_levels
     119         5260 :                   WRITE (output_unit, '(T2,A,I4,A,I14,9x,A,F12.2)') "count for grid     ", i, ": ", &
     120        11794 :                      gridlevel_info%count(i), " cutoff [a.u.]    ", gridlevel_info%cutoff(i)
     121              :                END DO
     122         1274 :                WRITE (output_unit, '(T2,A,I14)') "total gridlevel count  : ", &
     123         2548 :                   gridlevel_info%total_count
     124              :             ELSE
     125          753 :                WRITE (output_unit, '(T2,A,I14,T51,A,F12.2)') "total grid count     :", &
     126         1506 :                   gridlevel_info%count(1), " cutoff [a.u.]    ", gridlevel_info%cutoff(1)
     127              :             END IF
     128              :          END IF
     129              : 
     130         8943 :          CALL cp_print_key_finished_output(output_unit, logger, gridlevel_info%print_section, "")
     131              :       END IF
     132              : 
     133         9974 :       DEALLOCATE (gridlevel_info%cutoff)
     134              : 
     135         9974 :       CALL section_vals_release(gridlevel_info%print_section)
     136              : 
     137         9974 :       DEALLOCATE (gridlevel_info%count)
     138              : 
     139         9974 :    END SUBROUTINE destroy_gaussian_gridlevel
     140              : 
     141              : ! **************************************************************************************************
     142              : !> \brief ...
     143              : !> \param gridlevel_info ...
     144              : !> \param exponent ...
     145              : !> \return ...
     146              : ! **************************************************************************************************
     147     40653604 :    FUNCTION gaussian_gridlevel(gridlevel_info, exponent) RESULT(gridlevel)
     148              :       TYPE(gridlevel_info_type), INTENT(INOUT)           :: gridlevel_info
     149              :       REAL(KIND=dp), INTENT(IN)                          :: exponent
     150              :       INTEGER                                            :: gridlevel
     151              : 
     152              :       INTEGER                                            :: i
     153              :       REAL(KIND=dp)                                      :: needed_cutoff
     154              : 
     155     40653604 :       gridlevel = 1
     156     40653604 :       needed_cutoff = ABS(exponent)*gridlevel_info%rel_cutoff
     157    184690873 :       DO i = 1, gridlevel_info%ngrid_levels
     158    184690873 :          IF ((gridlevel_info%cutoff(i) + 1E-6_dp) .GE. needed_cutoff) THEN
     159     38245227 :             gridlevel = i
     160              :          END IF
     161              :       END DO
     162     40653604 : !$OMP ATOMIC
     163              :       gridlevel_info%total_count = gridlevel_info%total_count + 1
     164     40653604 : !$OMP ATOMIC
     165              :       gridlevel_info%count(gridlevel) = gridlevel_info%count(gridlevel) + 1
     166              : 
     167     40653604 :    END FUNCTION gaussian_gridlevel
     168              : 
     169            0 : END MODULE gaussian_gridlevels