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             : !> \author Teodoro Laino [tlaino] 10.2007- University of Zurich
      10             : ! **************************************************************************************************
      11             : MODULE csvr_system_init
      12             : 
      13             :    USE csvr_system_mapping,             ONLY: csvr_to_barostat_mapping,&
      14             :                                               csvr_to_particle_mapping,&
      15             :                                               csvr_to_shell_mapping
      16             :    USE csvr_system_types,               ONLY: csvr_system_type
      17             :    USE distribution_1d_types,           ONLY: distribution_1d_type
      18             :    USE input_section_types,             ONLY: section_vals_get,&
      19             :                                               section_vals_get_subs_vals,&
      20             :                                               section_vals_type,&
      21             :                                               section_vals_val_get
      22             :    USE message_passing,                 ONLY: mp_para_env_type
      23             :    USE molecule_kind_types,             ONLY: molecule_kind_type
      24             :    USE molecule_types,                  ONLY: global_constraint_type,&
      25             :                                               molecule_type
      26             :    USE parallel_rng_types,              ONLY: rng_record_length,&
      27             :                                               rng_stream_type_from_record
      28             :    USE simpar_types,                    ONLY: simpar_type
      29             :    USE thermostat_types,                ONLY: thermostat_info_type
      30             : #include "../../base/base_uses.f90"
      31             : 
      32             :    IMPLICIT NONE
      33             : 
      34             :    PRIVATE
      35             : 
      36             :    PUBLIC :: initialize_csvr_part, initialize_csvr_baro, &
      37             :              initialize_csvr_shell
      38             : 
      39             :    CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'csvr_system_init'
      40             : 
      41             : CONTAINS
      42             : 
      43             : ! **************************************************************************************************
      44             : !> \brief fire up the thermostats, if NPT
      45             : !> \param simpar ...
      46             : !> \param csvr ...
      47             : !> \param csvr_section ...
      48             : !> \author Teodoro Laino [tlaino] 10.2007- University of Zurich
      49             : ! **************************************************************************************************
      50          32 :    SUBROUTINE initialize_csvr_baro(simpar, csvr, csvr_section)
      51             : 
      52             :       TYPE(simpar_type), POINTER                         :: simpar
      53             :       TYPE(csvr_system_type), POINTER                    :: csvr
      54             :       TYPE(section_vals_type), POINTER                   :: csvr_section
      55             : 
      56          32 :       CALL csvr_to_barostat_mapping(simpar, csvr)
      57          32 :       CALL restart_csvr(csvr, csvr_section)
      58             : 
      59          32 :    END SUBROUTINE initialize_csvr_baro
      60             : 
      61             : ! **************************************************************************************************
      62             : !> \brief ...
      63             : !> \param thermostat_info ...
      64             : !> \param simpar ...
      65             : !> \param local_molecules ...
      66             : !> \param molecule ...
      67             : !> \param molecule_kind_set ...
      68             : !> \param para_env ...
      69             : !> \param csvr ...
      70             : !> \param csvr_section ...
      71             : !> \param gci ...
      72             : !> \author Teodoro Laino [tlaino] 10.2007- University of Zurich
      73             : ! **************************************************************************************************
      74         122 :    SUBROUTINE initialize_csvr_part(thermostat_info, simpar, local_molecules, &
      75             :                                    molecule, molecule_kind_set, para_env, csvr, csvr_section, &
      76             :                                    gci)
      77             : 
      78             :       TYPE(thermostat_info_type), POINTER                :: thermostat_info
      79             :       TYPE(simpar_type), POINTER                         :: simpar
      80             :       TYPE(distribution_1d_type), POINTER                :: local_molecules
      81             :       TYPE(molecule_type), POINTER                       :: molecule(:)
      82             :       TYPE(molecule_kind_type), POINTER                  :: molecule_kind_set(:)
      83             :       TYPE(mp_para_env_type), POINTER                    :: para_env
      84             :       TYPE(csvr_system_type), POINTER                    :: csvr
      85             :       TYPE(section_vals_type), POINTER                   :: csvr_section
      86             :       TYPE(global_constraint_type), POINTER              :: gci
      87             : 
      88             :       CALL csvr_to_particle_mapping(thermostat_info, simpar, local_molecules, &
      89         122 :                                     molecule, molecule_kind_set, csvr, para_env, gci)
      90         122 :       CALL restart_csvr(csvr, csvr_section)
      91             : 
      92         122 :    END SUBROUTINE initialize_csvr_part
      93             : 
      94             : ! **************************************************************************************************
      95             : !> \brief ...
      96             : !> \param thermostat_info ...
      97             : !> \param simpar ...
      98             : !> \param local_molecules ...
      99             : !> \param molecule ...
     100             : !> \param molecule_kind_set ...
     101             : !> \param para_env ...
     102             : !> \param csvr ...
     103             : !> \param csvr_section ...
     104             : !> \param gci ...
     105             : !> \author Teodoro Laino [tlaino] 10.2007- University of Zurich
     106             : ! **************************************************************************************************
     107           6 :    SUBROUTINE initialize_csvr_shell(thermostat_info, simpar, local_molecules, &
     108             :                                     molecule, molecule_kind_set, para_env, csvr, csvr_section, &
     109             :                                     gci)
     110             : 
     111             :       TYPE(thermostat_info_type), POINTER                :: thermostat_info
     112             :       TYPE(simpar_type), POINTER                         :: simpar
     113             :       TYPE(distribution_1d_type), POINTER                :: local_molecules
     114             :       TYPE(molecule_type), POINTER                       :: molecule(:)
     115             :       TYPE(molecule_kind_type), POINTER                  :: molecule_kind_set(:)
     116             :       TYPE(mp_para_env_type), POINTER                    :: para_env
     117             :       TYPE(csvr_system_type), POINTER                    :: csvr
     118             :       TYPE(section_vals_type), POINTER                   :: csvr_section
     119             :       TYPE(global_constraint_type), POINTER              :: gci
     120             : 
     121             :       CALL csvr_to_shell_mapping(thermostat_info, simpar, local_molecules, &
     122           6 :                                  molecule, molecule_kind_set, csvr, para_env, gci)
     123           6 :       CALL restart_csvr(csvr, csvr_section)
     124             : 
     125           6 :    END SUBROUTINE initialize_csvr_shell
     126             : 
     127             : ! **************************************************************************************************
     128             : !> \brief ...
     129             : !> \param csvr ...
     130             : !> \param csvr_section ...
     131             : !> \author Teodoro Laino [tlaino] 10.2007- University of Zurich
     132             : ! **************************************************************************************************
     133         480 :    SUBROUTINE restart_csvr(csvr, csvr_section)
     134             :       TYPE(csvr_system_type), POINTER                    :: csvr
     135             :       TYPE(section_vals_type), POINTER                   :: csvr_section
     136             : 
     137             :       CHARACTER(LEN=rng_record_length)                   :: rng_record
     138             :       INTEGER                                            :: i, my_index, n_rep
     139             :       LOGICAL                                            :: explicit
     140             :       TYPE(section_vals_type), POINTER                   :: work_section
     141             : 
     142             : ! Possibly restart the initial thermostat energy
     143             : 
     144             :       work_section => section_vals_get_subs_vals(section_vals=csvr_section, &
     145         160 :                                                  subsection_name="THERMOSTAT_ENERGY")
     146         160 :       CALL section_vals_get(work_section, explicit=explicit)
     147         160 :       IF (explicit) THEN
     148             :          CALL section_vals_val_get(section_vals=work_section, keyword_name="_DEFAULT_KEYWORD_", &
     149          22 :                                    n_rep_val=n_rep)
     150          22 :          IF (n_rep == csvr%glob_num_csvr) THEN
     151         614 :             DO i = 1, csvr%loc_num_csvr
     152         592 :                my_index = csvr%map_info%index(i)
     153             :                CALL section_vals_val_get(section_vals=work_section, keyword_name="_DEFAULT_KEYWORD_", &
     154         614 :                                          i_rep_val=my_index, r_val=csvr%nvt(i)%thermostat_energy)
     155             :             END DO
     156             :          ELSE
     157             :             CALL cp_abort(__LOCATION__, &
     158             :                           'Number pf restartable stream not equal to the number of'// &
     159           0 :                           ' total thermostats!')
     160             :          END IF
     161             :       END IF
     162             : 
     163             :       ! Possibly restart the random number generators for the different thermostats
     164             :       work_section => section_vals_get_subs_vals(section_vals=csvr_section, &
     165         160 :                                                  subsection_name="RNG_INIT")
     166             : 
     167         160 :       CALL section_vals_get(work_section, explicit=explicit)
     168         160 :       IF (explicit) THEN
     169             :          CALL section_vals_val_get(section_vals=work_section, keyword_name="_DEFAULT_KEYWORD_", &
     170          22 :                                    n_rep_val=n_rep)
     171          22 :          IF (n_rep == csvr%glob_num_csvr) THEN
     172         614 :             DO i = 1, csvr%loc_num_csvr
     173         592 :                my_index = csvr%map_info%index(i)
     174             :                CALL section_vals_val_get(section_vals=work_section, keyword_name="_DEFAULT_KEYWORD_", &
     175         592 :                                          i_rep_val=my_index, c_val=rng_record)
     176         614 :                csvr%nvt(i)%gaussian_rng_stream = rng_stream_type_from_record(rng_record)
     177             :             END DO
     178             :          ELSE
     179             :             CALL cp_abort(__LOCATION__, &
     180             :                           'Number pf restartable stream not equal to the number of'// &
     181           0 :                           ' total thermostats!')
     182             :          END IF
     183             :       END IF
     184         160 :    END SUBROUTINE restart_csvr
     185             : 
     186             : END MODULE csvr_system_init