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 Barostat structure: module containing barostat available for MD
      10             : !> \author teo [tlaino] - University of Zurich - 09.2007
      11             : ! **************************************************************************************************
      12             : MODULE barostat_types
      13             :    USE cell_types,                      ONLY: cell_type
      14             :    USE extended_system_init,            ONLY: initialize_npt
      15             :    USE extended_system_types,           ONLY: npt_info_type
      16             :    USE force_env_types,                 ONLY: force_env_get,&
      17             :                                               force_env_type
      18             :    USE global_types,                    ONLY: global_environment_type
      19             :    USE input_constants,                 ONLY: npe_f_ensemble,&
      20             :                                               npe_i_ensemble,&
      21             :                                               nph_uniaxial_damped_ensemble,&
      22             :                                               nph_uniaxial_ensemble,&
      23             :                                               npt_f_ensemble,&
      24             :                                               npt_i_ensemble,&
      25             :                                               npt_ia_ensemble
      26             :    USE input_section_types,             ONLY: section_vals_get,&
      27             :                                               section_vals_get_subs_vals,&
      28             :                                               section_vals_type,&
      29             :                                               section_vals_val_get
      30             :    USE kinds,                           ONLY: dp
      31             :    USE simpar_types,                    ONLY: simpar_type
      32             : #include "../../base/base_uses.f90"
      33             : 
      34             :    IMPLICIT NONE
      35             : 
      36             :    INTEGER, PARAMETER, PUBLIC               :: do_clv_geo_center = 0, &
      37             :                                                do_clv_fix_point = 1, &
      38             :                                                do_clv_xyz = 0, &
      39             :                                                do_clv_x = 1, &
      40             :                                                do_clv_y = 2, &
      41             :                                                do_clv_z = 3, &
      42             :                                                do_clv_xy = 4, &
      43             :                                                do_clv_xz = 5, &
      44             :                                                do_clv_yz = 6
      45             : 
      46             :    PRIVATE
      47             :    PUBLIC :: barostat_type, &
      48             :              create_barostat_type, &
      49             :              release_barostat_type
      50             : 
      51             : ! **************************************************************************************************
      52             :    TYPE barostat_type
      53             :       INTEGER                          :: ref_count = 0
      54             :       INTEGER                          :: virial_components = do_clv_geo_center
      55             :       REAL(KIND=dp)                    :: temp_ext = 0.0_dp
      56             :       TYPE(npt_info_type), POINTER  :: npt(:, :) => NULL()
      57             :       TYPE(section_vals_type), POINTER :: section => NULL()
      58             :    END TYPE barostat_type
      59             : 
      60             : ! *** Global parameters ***
      61             : 
      62             :    CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'barostat_types'
      63             : 
      64             : CONTAINS
      65             : 
      66             : ! **************************************************************************************************
      67             : !> \brief ...
      68             : !> \param barostat ...
      69             : !> \param md_section ...
      70             : !> \param force_env ...
      71             : !> \param simpar ...
      72             : !> \param globenv ...
      73             : !> \par History
      74             : !>      09.2007 created [tlaino]
      75             : !> \author Teodoro Laino
      76             : ! **************************************************************************************************
      77        3572 :    SUBROUTINE create_barostat_type(barostat, md_section, force_env, simpar, &
      78             :                                    globenv)
      79             :       TYPE(barostat_type), POINTER                       :: barostat
      80             :       TYPE(section_vals_type), POINTER                   :: md_section
      81             :       TYPE(force_env_type), POINTER                      :: force_env
      82             :       TYPE(simpar_type), POINTER                         :: simpar
      83             :       TYPE(global_environment_type), POINTER             :: globenv
      84             : 
      85             :       LOGICAL                                            :: check, explicit
      86             :       TYPE(cell_type), POINTER                           :: cell
      87             :       TYPE(section_vals_type), POINTER                   :: barostat_section
      88             : 
      89        1786 :       check = .NOT. ASSOCIATED(barostat)
      90        1786 :       CPASSERT(check)
      91        1786 :       barostat_section => section_vals_get_subs_vals(md_section, "BAROSTAT")
      92        1786 :       CALL section_vals_get(barostat_section, explicit=explicit)
      93             :       IF (simpar%ensemble == npt_i_ensemble .OR. &
      94             :           simpar%ensemble == npt_ia_ensemble .OR. &
      95             :           simpar%ensemble == npt_f_ensemble .OR. &
      96             :           simpar%ensemble == npe_f_ensemble .OR. &
      97             :           simpar%ensemble == npe_i_ensemble .OR. &
      98        1786 :           simpar%ensemble == nph_uniaxial_ensemble .OR. &
      99             :           simpar%ensemble == nph_uniaxial_damped_ensemble) THEN
     100         172 :          ALLOCATE (barostat)
     101         172 :          barostat%ref_count = 1
     102         172 :          barostat%section => barostat_section
     103             :          NULLIFY (barostat%npt)
     104         172 :          CALL force_env_get(force_env, cell=cell)
     105             : 
     106         172 :          barostat%temp_ext = simpar%temp_baro_ext
     107         172 :          CALL section_vals_val_get(barostat_section, "TEMP_TOL", r_val=simpar%temp_baro_tol)
     108             :          ! Initialize or possibly restart Barostat
     109             :          CALL initialize_npt(simpar, globenv, barostat%npt, &
     110         172 :                              cell, work_section=barostat_section)
     111             : 
     112             :          ! If none of the possible barostat has been allocated let's deallocate
     113             :          ! the full structure
     114         172 :          IF (.NOT. ASSOCIATED(barostat%npt)) THEN
     115           0 :             CALL release_barostat_type(barostat)
     116             :          END IF
     117             : 
     118             :          ! User defined virial screening
     119         172 :          CALL section_vals_val_get(barostat_section, "VIRIAL", i_val=barostat%virial_components)
     120         172 :          check = barostat%virial_components == do_clv_xyz .OR. simpar%ensemble == npt_f_ensemble
     121             :          IF (.NOT. check) &
     122             :             CALL cp_abort(__LOCATION__, "The screening of the components of "// &
     123           0 :                           "the virial is available only with the NPT_F ensemble!")
     124             :       ELSE
     125        1614 :          IF (explicit) &
     126             :             CALL cp_warn(__LOCATION__, &
     127             :                          "A barostat has been defined with an MD ensemble which does not support barostat! "// &
     128           2 :                          "Its definition will be ignored!")
     129             :       END IF
     130             : 
     131        1786 :    END SUBROUTINE create_barostat_type
     132             : 
     133             : ! **************************************************************************************************
     134             : !> \brief ...
     135             : !> \param barostat ...
     136             : !> \par History
     137             : !>      09.2007 created [tlaino]
     138             : !> \author Teodoro Laino
     139             : ! **************************************************************************************************
     140        1786 :    SUBROUTINE release_barostat_type(barostat)
     141             :       TYPE(barostat_type), POINTER                       :: barostat
     142             : 
     143             :       LOGICAL                                            :: check
     144             : 
     145        1786 :       IF (ASSOCIATED(barostat)) THEN
     146         172 :          check = barostat%ref_count > 0
     147         172 :          CPASSERT(check)
     148         172 :          barostat%ref_count = barostat%ref_count - 1
     149         172 :          IF (barostat%ref_count < 1) THEN
     150         172 :             IF (ASSOCIATED(barostat%npt)) THEN
     151         172 :                DEALLOCATE (barostat%npt)
     152             :             END IF
     153         172 :             NULLIFY (barostat%section)
     154         172 :             DEALLOCATE (barostat)
     155             :          END IF
     156             :       END IF
     157             : 
     158        1786 :    END SUBROUTINE release_barostat_type
     159             : 
     160           0 : END MODULE barostat_types