LCOV - code coverage report
Current view: top level - src - free_energy_types.F (source / functions) Coverage Total Hit
Test: CP2K Regtests (git:42dac4a) Lines: 87.0 % 54 47
Test Date: 2025-07-25 12:55:17 Functions: 33.3 % 6 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 defines types for metadynamics calculation
      10              : !> \par History
      11              : !>      01.2007 created [tlaino] Teodoro Laino
      12              : ! **************************************************************************************************
      13              : MODULE free_energy_types
      14              : 
      15              :    USE input_constants,                 ONLY: do_fe_ac,&
      16              :                                               do_fe_ui
      17              :    USE input_section_types,             ONLY: section_vals_get,&
      18              :                                               section_vals_get_subs_vals,&
      19              :                                               section_vals_type,&
      20              :                                               section_vals_val_get
      21              :    USE kinds,                           ONLY: default_string_length,&
      22              :                                               dp
      23              : #include "./base/base_uses.f90"
      24              : 
      25              :    IMPLICIT NONE
      26              : 
      27              :    PRIVATE
      28              : 
      29              :    CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'free_energy_types'
      30              : 
      31              :    PUBLIC :: free_energy_type, &
      32              :              fe_env_release, &
      33              :              fe_env_create, &
      34              :              ui_var_type
      35              : 
      36              : ! **************************************************************************************************
      37              :    TYPE ui_var_type
      38              :       REAL(KIND=dp), DIMENSION(:), POINTER           :: ss => NULL()
      39              :       INTEGER                                        :: icolvar = -1
      40              :    END TYPE ui_var_type
      41              : 
      42              : ! **************************************************************************************************
      43              :    TYPE ui_conv_type
      44              :       ! Specifying convergence parameters
      45              :       INTEGER                                        :: cg_width = -1, max_cg_width = -1
      46              :       INTEGER                                        :: cg_points = -1
      47              :       REAL(KIND=dp)                                  :: eps_conv = 0.0_dp
      48              :       REAL(KIND=dp)                                  :: k_conf_lm = 0.0_dp
      49              :       REAL(KIND=dp)                                  :: sw_conf_lm = 0.0_dp
      50              :       REAL(KIND=dp)                                  :: vn_conf_lm = 0.0_dp
      51              :       LOGICAL                                        :: test_k = .FALSE., &
      52              :                                                         test_sw = .FALSE., &
      53              :                                                         test_vn = .FALSE.
      54              :    END TYPE ui_conv_type
      55              : 
      56              : ! **************************************************************************************************
      57              :    TYPE statistical_type
      58              :       ! Collecting coarse grained data
      59              :       REAL(KIND=dp), DIMENSION(:), POINTER           :: avg => NULL()
      60              :       REAL(KIND=dp), DIMENSION(:, :), POINTER         :: var => NULL()
      61              :    END TYPE statistical_type
      62              : 
      63              : ! **************************************************************************************************
      64              :    TYPE free_energy_type
      65              :       INTEGER                                        :: ncolvar = -1
      66              :       INTEGER                                        :: TYPE = -1
      67              :       INTEGER                                        :: nr_points = -1, &
      68              :                                                         nr_rejected = -1
      69              :       TYPE(ui_conv_type), POINTER                    :: conv_par => NULL()
      70              :       TYPE(ui_var_type), POINTER, DIMENSION(:)       :: uivar => NULL()
      71              :       TYPE(statistical_type), DIMENSION(:), POINTER  :: cg_data => NULL()
      72              :       ! Old data
      73              :       REAL(KIND=dp)                                  :: eps_conv = 0.0_dp
      74              :       REAL(KIND=dp), DIMENSION(:, :), POINTER         :: covmx => NULL()
      75              : 
      76              :       CHARACTER(len=default_string_length)           :: plumed_input_file = ""
      77              :    END TYPE free_energy_type
      78              : 
      79              : CONTAINS
      80              : 
      81              : ! **************************************************************************************************
      82              : !> \brief creates the fe_env
      83              : !> \param fe_env ...
      84              : !> \param fe_section ...
      85              : !> \author Teodoro Laino 01.2007
      86              : ! **************************************************************************************************
      87         3538 :    SUBROUTINE fe_env_create(fe_env, fe_section)
      88              :       TYPE(free_energy_type), POINTER                    :: fe_env
      89              :       TYPE(section_vals_type), POINTER                   :: fe_section
      90              : 
      91              :       INTEGER                                            :: i, id_method
      92              :       LOGICAL                                            :: explicit
      93              :       TYPE(section_vals_type), POINTER                   :: ui_section, ui_var_section
      94              : 
      95         1769 :       CPASSERT(.NOT. ASSOCIATED(fe_env))
      96              : 
      97         1769 :       CALL section_vals_get(fe_section, explicit=explicit)
      98         1769 :       IF (explicit) THEN
      99          174 :          CALL section_vals_val_get(fe_section, "METHOD", i_val=id_method)
     100            2 :          SELECT CASE (id_method)
     101              :          CASE (do_fe_ui)
     102            2 :             ALLOCATE (fe_env)
     103              :             NULLIFY (fe_env%covmx, fe_env%uivar, fe_env%conv_par, fe_env%cg_data)
     104            2 :             fe_env%type = id_method
     105            2 :             fe_env%nr_points = 0
     106            2 :             fe_env%nr_rejected = 0
     107              :             NULLIFY (fe_env%cg_data)
     108            2 :             ui_section => section_vals_get_subs_vals(fe_section, "UMBRELLA_INTEGRATION")
     109            2 :             ui_var_section => section_vals_get_subs_vals(ui_section, "UVAR")
     110            2 :             CALL section_vals_get(ui_var_section, n_repetition=fe_env%ncolvar)
     111              :             ! Convergence controlling parameters
     112            2 :             ALLOCATE (fe_env%conv_par)
     113            2 :             fe_env%conv_par%test_k = .FALSE.
     114            2 :             fe_env%conv_par%test_sw = .FALSE.
     115            2 :             fe_env%conv_par%test_vn = .FALSE.
     116              :             CALL section_vals_val_get(ui_section, "CONVERGENCE_CONTROL%COARSE_GRAINED_WIDTH", &
     117            2 :                                       i_val=fe_env%conv_par%cg_width)
     118              :             CALL section_vals_val_get(ui_section, "CONVERGENCE_CONTROL%MAX_COARSE_GRAINED_WIDTH", &
     119            2 :                                       i_val=fe_env%conv_par%max_cg_width)
     120              :             CALL section_vals_val_get(ui_section, "CONVERGENCE_CONTROL%COARSE_GRAINED_POINTS", &
     121            2 :                                       i_val=fe_env%conv_par%cg_points)
     122              :             CALL section_vals_val_get(ui_section, "CONVERGENCE_CONTROL%EPS_CONV", &
     123            2 :                                       r_val=fe_env%conv_par%eps_conv)
     124              :             CALL section_vals_val_get(ui_section, "CONVERGENCE_CONTROL%K_CONFIDENCE_LIMIT", &
     125            2 :                                       r_val=fe_env%conv_par%k_conf_lm)
     126              :             CALL section_vals_val_get(ui_section, "CONVERGENCE_CONTROL%SW_CONFIDENCE_LIMIT", &
     127            2 :                                       r_val=fe_env%conv_par%sw_conf_lm)
     128              :             CALL section_vals_val_get(ui_section, "CONVERGENCE_CONTROL%VN_CONFIDENCE_LIMIT", &
     129            2 :                                       r_val=fe_env%conv_par%vn_conf_lm)
     130              :             ! Umbrella Integration variables
     131            8 :             ALLOCATE (fe_env%uivar(fe_env%ncolvar))
     132            4 :             DO i = 1, fe_env%ncolvar
     133              :                ! Read Umbrella Integration Variable definition
     134              :                CALL section_vals_val_get(ui_var_section, "COLVAR", &
     135            2 :                                          i_val=fe_env%uivar(i)%icolvar, i_rep_section=i)
     136            4 :                NULLIFY (fe_env%uivar(i)%ss)
     137              :             END DO
     138              :          CASE (do_fe_ac)
     139           12 :             ALLOCATE (fe_env)
     140              :             NULLIFY (fe_env%covmx, fe_env%uivar, fe_env%conv_par, fe_env%cg_data)
     141           12 :             ALLOCATE (fe_env%covmx(3, 0))
     142           12 :             fe_env%type = id_method
     143          186 :             CALL section_vals_val_get(fe_section, "ALCHEMICAL_CHANGE%EPS_CONV", r_val=fe_env%eps_conv)
     144              :          CASE DEFAULT
     145              :             ! Do Nothing
     146              :          END SELECT
     147              :       END IF
     148         1769 :    END SUBROUTINE fe_env_create
     149              : 
     150              : ! **************************************************************************************************
     151              : !> \brief releases the fe_env
     152              : !> \param fe_env ...
     153              : !> \author Laino Teodoro 01.2007
     154              : ! **************************************************************************************************
     155         1769 :    SUBROUTINE fe_env_release(fe_env)
     156              :       TYPE(free_energy_type), POINTER                    :: fe_env
     157              : 
     158              :       INTEGER                                            :: i
     159              : 
     160         1769 :       IF (ASSOCIATED(fe_env)) THEN
     161           14 :          IF (ASSOCIATED(fe_env%covmx)) THEN
     162           12 :             DEALLOCATE (fe_env%covmx)
     163              :          END IF
     164           14 :          IF (ASSOCIATED(fe_env%cg_data)) THEN
     165            0 :             DO i = 1, SIZE(fe_env%cg_data)
     166            0 :                IF (ASSOCIATED(fe_env%cg_data(i)%avg)) THEN
     167            0 :                   DEALLOCATE (fe_env%cg_data(i)%avg)
     168              :                END IF
     169            0 :                IF (ASSOCIATED(fe_env%cg_data(i)%var)) THEN
     170            0 :                   DEALLOCATE (fe_env%cg_data(i)%var)
     171              :                END IF
     172              :             END DO
     173            0 :             DEALLOCATE (fe_env%cg_data)
     174              :          END IF
     175           14 :          IF (ASSOCIATED(fe_env%conv_par)) THEN
     176            2 :             DEALLOCATE (fe_env%conv_par)
     177              :          END IF
     178           14 :          IF (ASSOCIATED(fe_env%uivar)) THEN
     179            4 :             DO i = 1, SIZE(fe_env%uivar)
     180            4 :                IF (ASSOCIATED(fe_env%uivar(i)%ss)) THEN
     181            2 :                   DEALLOCATE (fe_env%uivar(i)%ss)
     182              :                END IF
     183              :             END DO
     184            2 :             DEALLOCATE (fe_env%uivar)
     185              :          END IF
     186           14 :          DEALLOCATE (fe_env)
     187              :       END IF
     188         1769 :    END SUBROUTINE fe_env_release
     189              : 
     190            0 : END MODULE free_energy_types
        

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