LCOV - code coverage report
Current view: top level - src - free_energy_types.F (source / functions) Hit Total Coverage
Test: CP2K Regtests (git:58e3e09) Lines: 49 56 87.5 %
Date: 2024-03-29 07:50:05 Functions: 2 6 33.3 %

          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 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
      39             :       INTEGER                                        :: icolvar
      40             :    END TYPE ui_var_type
      41             : 
      42             : ! **************************************************************************************************
      43             :    TYPE ui_conv_type
      44             :       ! Specifying convergence parameters
      45             :       INTEGER                                        :: cg_width, max_cg_width
      46             :       INTEGER                                        :: cg_points
      47             :       REAL(KIND=dp)                                  :: eps_conv
      48             :       REAL(KIND=dp)                                  :: k_conf_lm
      49             :       REAL(KIND=dp)                                  :: sw_conf_lm
      50             :       REAL(KIND=dp)                                  :: vn_conf_lm
      51             :       LOGICAL                                        :: test_k, &
      52             :                                                         test_sw, &
      53             :                                                         test_vn
      54             :    END TYPE ui_conv_type
      55             : 
      56             : ! **************************************************************************************************
      57             :    TYPE statistical_type
      58             :       ! Collecting coarse grained data
      59             :       REAL(KIND=dp), DIMENSION(:), POINTER           :: avg
      60             :       REAL(KIND=dp), DIMENSION(:, :), POINTER         :: var
      61             :    END TYPE statistical_type
      62             : 
      63             : ! **************************************************************************************************
      64             :    TYPE free_energy_type
      65             :       INTEGER                                        :: ncolvar
      66             :       INTEGER                                        :: TYPE
      67             :       INTEGER                                        :: nr_points, &
      68             :                                                         nr_rejected
      69             :       TYPE(ui_conv_type), POINTER                    :: conv_par
      70             :       TYPE(ui_var_type), POINTER, DIMENSION(:)       :: uivar
      71             :       TYPE(statistical_type), DIMENSION(:), POINTER  :: cg_data
      72             :       ! Old data
      73             :       REAL(KIND=dp)                                  :: eps_conv
      74             :       REAL(KIND=dp), DIMENSION(:, :), POINTER         :: covmx
      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        3592 :    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        1796 :       CPASSERT(.NOT. ASSOCIATED(fe_env))
      96             : 
      97        1796 :       CALL section_vals_get(fe_section, explicit=explicit)
      98        1796 :       IF (explicit) THEN
      99         172 :          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           2 :             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           6 :             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          12 :             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         184 :             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        1796 :    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        1796 :    SUBROUTINE fe_env_release(fe_env)
     156             :       TYPE(free_energy_type), POINTER                    :: fe_env
     157             : 
     158             :       INTEGER                                            :: i
     159             : 
     160        1796 :       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        1796 :    END SUBROUTINE fe_env_release
     189             : 
     190           0 : END MODULE free_energy_types

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