LCOV - code coverage report
Current view: top level - src - al_system_types.F (source / functions) Coverage Total Hit
Test: CP2K Regtests (git:42dac4a) Lines: 96.9 % 32 31
Test Date: 2025-07-25 12:55:17 Functions: 66.7 % 6 4

            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 Type for the canonical sampling through velocity rescaling
      10              : !> \author Teodoro Laino - 09.2007 University of Zurich [tlaino]
      11              : ! **************************************************************************************************
      12              : MODULE al_system_types
      13              :    USE bibliography,                    ONLY: Jones2011,&
      14              :                                               cite_reference
      15              :    USE extended_system_types,           ONLY: create_map_info_type,&
      16              :                                               map_info_type,&
      17              :                                               release_map_info_type
      18              :    USE input_section_types,             ONLY: section_vals_type,&
      19              :                                               section_vals_val_get
      20              :    USE kinds,                           ONLY: dp
      21              :    USE simpar_types,                    ONLY: simpar_type
      22              : #include "./base/base_uses.f90"
      23              : 
      24              :    IMPLICIT NONE
      25              : 
      26              :    PRIVATE
      27              :    PUBLIC :: al_system_type, &
      28              :              al_init, &
      29              :              al_dealloc, &
      30              :              al_thermo_create
      31              : 
      32              : ! **************************************************************************************************
      33              :    TYPE al_thermo_type
      34              :       INTEGER                                 :: degrees_of_freedom = 0
      35              :       REAL(KIND=dp)                           :: nkt = 0.0_dp
      36              :       REAL(KIND=dp)                           :: chi = 0.0_dp
      37              :       REAL(KIND=dp)                           :: mass = 0.0_dp
      38              :       REAL(KIND=dp)                           :: region_kin_energy = 0.0_dp
      39              :    END TYPE al_thermo_type
      40              : 
      41              : ! **************************************************************************************************
      42              :    TYPE al_system_type
      43              :       INTEGER                                 :: region = 0, glob_num_al = 0, loc_num_al = 0
      44              :       REAL(KIND=dp)                           :: tau_nh = 0.0_dp, tau_langevin = 0.0_dp, dt_fact = 0.0_dp
      45              :       REAL(KIND=dp)                           :: dt = 0.0_dp
      46              :       TYPE(al_thermo_type), POINTER           :: nvt(:) => NULL()
      47              :       TYPE(map_info_type), POINTER            :: map_info => NULL()
      48              :    END TYPE al_system_type
      49              : 
      50              : ! *** Global parameters ***
      51              :    CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'al_system_types'
      52              : 
      53              : CONTAINS
      54              : 
      55              : ! **************************************************************************************************
      56              : !> \brief Initialize type for Adaptive Langevin (AD_LANGEVIN)
      57              : !> \param al ...
      58              : !> \param simpar ...
      59              : !> \param section ...
      60              : !> \author Noam Bernstein [noamb] 02.2012
      61              : ! **************************************************************************************************
      62            4 :    SUBROUTINE al_init(al, simpar, section)
      63              :       TYPE(al_system_type), POINTER                      :: al
      64              :       TYPE(simpar_type), POINTER                         :: simpar
      65              :       TYPE(section_vals_type), POINTER                   :: section
      66              : 
      67            4 :       NULLIFY (al%nvt)
      68            4 :       NULLIFY (al%map_info)
      69            4 :       al%loc_num_al = 0
      70            4 :       al%glob_num_al = 0
      71            4 :       al%dt_fact = 1.0_dp
      72            4 :       al%dt = simpar%dt
      73            4 :       CALL cite_reference(Jones2011)
      74            4 :       CALL section_vals_val_get(section, "TIMECON_NH", r_val=al%tau_nh)
      75            4 :       CALL section_vals_val_get(section, "TIMECON_LANGEVIN", r_val=al%tau_langevin)
      76            4 :       CALL create_map_info_type(al%map_info)
      77              : 
      78            4 :    END SUBROUTINE al_init
      79              : 
      80              : ! **************************************************************************************************
      81              : !> \brief Initialize NVT type for AD_LANGEVIN thermostat
      82              : !> \param al ...
      83              : !> \author Noam Bernstein [noamb]  02.2012
      84              : ! **************************************************************************************************
      85            4 :    SUBROUTINE al_thermo_create(al)
      86              :       TYPE(al_system_type), POINTER                      :: al
      87              : 
      88              :       INTEGER                                            :: i
      89            4 :       REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :, :)     :: seed
      90              : 
      91            4 :       CPASSERT(ASSOCIATED(al))
      92            4 :       CPASSERT(.NOT. ASSOCIATED(al%nvt))
      93              : 
      94        49605 :       ALLOCATE (al%nvt(al%loc_num_al))
      95        49597 :       DO i = 1, al%loc_num_al
      96        49597 :          al%nvt(i)%chi = 0.0_dp
      97              :       END DO
      98              :       ! Initialize the gaussian stream random number
      99           12 :       ALLOCATE (seed(3, 2, al%glob_num_al))
     100              : 
     101            4 :    END SUBROUTINE al_thermo_create
     102              : 
     103              : ! **************************************************************************************************
     104              : !> \brief Deallocate type for AD_LANGEVIN thermostat
     105              : !> \param al ...
     106              : !> \author Noam Bernstein [noamb] 02.2012
     107              : ! **************************************************************************************************
     108            4 :    SUBROUTINE al_dealloc(al)
     109              :       TYPE(al_system_type), POINTER                      :: al
     110              : 
     111            4 :       IF (ASSOCIATED(al)) THEN
     112            4 :          CALL al_thermo_dealloc(al%nvt)
     113            4 :          CALL release_map_info_type(al%map_info)
     114            4 :          DEALLOCATE (al)
     115              :       END IF
     116              : 
     117            4 :    END SUBROUTINE al_dealloc
     118              : 
     119              : ! **************************************************************************************************
     120              : !> \brief Deallocate NVT type for AD_LANGEVIN thermostat
     121              : !> \param nvt ...
     122              : !> \author Noam Bernstein [noamb] 02.2012
     123              : ! **************************************************************************************************
     124            4 :    SUBROUTINE al_thermo_dealloc(nvt)
     125              :       TYPE(al_thermo_type), DIMENSION(:), POINTER        :: nvt
     126              : 
     127            4 :       IF (ASSOCIATED(nvt)) THEN
     128            4 :          DEALLOCATE (nvt)
     129              :       END IF
     130            4 :    END SUBROUTINE al_thermo_dealloc
     131              : 
     132            0 : END MODULE al_system_types
     133              : 
        

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