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 fschiff SEPT-11-06
      10             : ! **************************************************************************************************
      11             : MODULE mixed_environment_types
      12             :    USE atomic_kind_list_types,          ONLY: atomic_kind_list_create,&
      13             :                                               atomic_kind_list_release,&
      14             :                                               atomic_kind_list_type
      15             :    USE atomic_kind_types,               ONLY: atomic_kind_type
      16             :    USE cell_types,                      ONLY: cell_release,&
      17             :                                               cell_retain,&
      18             :                                               cell_type
      19             :    USE cp_log_handling,                 ONLY: cp_logger_p_type,&
      20             :                                               cp_logger_release
      21             :    USE cp_result_types,                 ONLY: cp_result_type
      22             :    USE cp_subsys_types,                 ONLY: cp_subsys_get,&
      23             :                                               cp_subsys_release,&
      24             :                                               cp_subsys_set,&
      25             :                                               cp_subsys_type
      26             :    USE distribution_1d_types,           ONLY: distribution_1d_type
      27             :    USE input_section_types,             ONLY: section_vals_release,&
      28             :                                               section_vals_retain,&
      29             :                                               section_vals_type
      30             :    USE kinds,                           ONLY: default_path_length,&
      31             :                                               default_string_length,&
      32             :                                               dp
      33             :    USE message_passing,                 ONLY: mp_para_env_p_type,&
      34             :                                               mp_para_env_release,&
      35             :                                               mp_para_env_type
      36             :    USE mixed_cdft_types,                ONLY: mixed_cdft_type,&
      37             :                                               mixed_cdft_type_release
      38             :    USE mixed_energy_types,              ONLY: deallocate_mixed_energy,&
      39             :                                               mixed_energy_type
      40             :    USE molecule_kind_list_types,        ONLY: molecule_kind_list_create,&
      41             :                                               molecule_kind_list_release,&
      42             :                                               molecule_kind_list_type
      43             :    USE molecule_kind_types,             ONLY: molecule_kind_type
      44             :    USE molecule_list_types,             ONLY: molecule_list_create,&
      45             :                                               molecule_list_release,&
      46             :                                               molecule_list_type
      47             :    USE molecule_types,                  ONLY: molecule_type
      48             :    USE particle_list_types,             ONLY: particle_list_create,&
      49             :                                               particle_list_release,&
      50             :                                               particle_list_type
      51             :    USE particle_types,                  ONLY: particle_type
      52             :    USE qs_rho_types,                    ONLY: qs_rho_p_type
      53             : #include "./base/base_uses.f90"
      54             : 
      55             :    IMPLICIT NONE
      56             :    PRIVATE
      57             : 
      58             : ! **************************************************************************************************
      59             : !> \param mixed_env the pointer to the mixed_env
      60             : !> \par History
      61             : !>      11/06 Created [fschiff]
      62             : !>      12/15-12/16 Mixed CDFT [Nico Holmberg]
      63             : ! **************************************************************************************************
      64             :    TYPE mixed_environment_type
      65             :       TYPE(cell_type), POINTER                         :: cell_ref => NULL()
      66             :       TYPE(mixed_energy_type), POINTER                 :: mixed_energy => NULL()
      67             :       TYPE(mp_para_env_type), POINTER                  :: para_env => NULL()
      68             :       TYPE(cp_subsys_type), POINTER                    :: subsys => NULL()
      69             :       TYPE(section_vals_type), POINTER                 :: input => NULL()
      70             :       REAL(KIND=dp), DIMENSION(:), POINTER             :: energies => NULL()
      71             :       ! Parallelization of multiple force_eval
      72             :       INTEGER                                          :: ngroups = -1
      73             :       INTEGER, DIMENSION(:), POINTER                   :: group_distribution => NULL()
      74             :       TYPE(mp_para_env_p_type), DIMENSION(:), POINTER  :: sub_para_env => NULL()
      75             :       TYPE(cp_logger_p_type), DIMENSION(:), POINTER    :: sub_logger => NULL()
      76             :       REAL(KIND=dp), POINTER, DIMENSION(:)             :: val => NULL()
      77             :       CHARACTER(LEN=default_string_length), &
      78             :          DIMENSION(:), POINTER                         :: par => NULL()
      79             :       REAL(KIND=dp)                                    :: dx = 0.0_dp, lerr = 0.0_dp
      80             :       CHARACTER(default_path_length)                   :: coupling_function = ""
      81             :       ! Mixed CDFT control parameters
      82             :       LOGICAL                                          :: do_mixed_cdft = .FALSE., do_mixed_et = .FALSE., &
      83             :                                                           do_mixed_qmmm_cdft = .FALSE.
      84             :       INTEGER                                          :: et_freq = -1
      85             :       REAL(KIND=dp), DIMENSION(:, :), POINTER          :: strength => NULL()
      86             :       TYPE(mixed_cdft_type), POINTER                   :: cdft_control => NULL()
      87             :       ! Densities from sunbsystem
      88             :       TYPE(qs_rho_p_type), DIMENSION(:), ALLOCATABLE   :: subsys_dens
      89             :    END TYPE mixed_environment_type
      90             : 
      91             : ! *** Public data types ***
      92             : 
      93             :    PUBLIC :: mixed_environment_type
      94             : 
      95             : ! *** Public subroutines ***
      96             : 
      97             :    PUBLIC :: get_mixed_env, &
      98             :              set_mixed_env, &
      99             :              mixed_env_create, &
     100             :              mixed_env_release
     101             : 
     102             :    CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'mixed_environment_types'
     103             : 
     104             : CONTAINS
     105             : 
     106             : ! **************************************************************************************************
     107             : !> \brief Get the MIXED environment.
     108             : !> \param mixed_env the pointer to the mixed_env
     109             : !> \param atomic_kind_set ...
     110             : !> \param particle_set ...
     111             : !> \param local_particles ...
     112             : !> \param local_molecules ...
     113             : !> \param molecule_kind_set ...
     114             : !> \param molecule_set ...
     115             : !> \param cell ...
     116             : !> \param cell_ref ...
     117             : !> \param mixed_energy ...
     118             : !> \param para_env ...
     119             : !> \param sub_para_env ...
     120             : !> \param subsys ...
     121             : !> \param input ...
     122             : !> \param results ...
     123             : !> \param cdft_control ...
     124             : ! **************************************************************************************************
     125       16617 :    SUBROUTINE get_mixed_env(mixed_env, atomic_kind_set, particle_set, &
     126             :                             local_particles, local_molecules, molecule_kind_set, &
     127             :                             molecule_set, cell, cell_ref, &
     128             :                             mixed_energy, para_env, sub_para_env, subsys, &
     129             :                             input, results, cdft_control)
     130             : 
     131             :       TYPE(mixed_environment_type), INTENT(IN)           :: mixed_env
     132             :       TYPE(atomic_kind_type), OPTIONAL, POINTER          :: atomic_kind_set(:)
     133             :       TYPE(particle_type), OPTIONAL, POINTER             :: particle_set(:)
     134             :       TYPE(distribution_1d_type), OPTIONAL, POINTER      :: local_particles, local_molecules
     135             :       TYPE(molecule_kind_type), OPTIONAL, POINTER        :: molecule_kind_set(:)
     136             :       TYPE(molecule_type), OPTIONAL, POINTER             :: molecule_set(:)
     137             :       TYPE(cell_type), OPTIONAL, POINTER                 :: cell, cell_ref
     138             :       TYPE(mixed_energy_type), OPTIONAL, POINTER         :: mixed_energy
     139             :       TYPE(mp_para_env_type), OPTIONAL, POINTER          :: para_env
     140             :       TYPE(mp_para_env_p_type), DIMENSION(:), OPTIONAL, &
     141             :          POINTER                                         :: sub_para_env
     142             :       TYPE(cp_subsys_type), OPTIONAL, POINTER            :: subsys
     143             :       TYPE(section_vals_type), OPTIONAL, POINTER         :: input
     144             :       TYPE(cp_result_type), OPTIONAL, POINTER            :: results
     145             :       TYPE(mixed_cdft_type), OPTIONAL, POINTER           :: cdft_control
     146             : 
     147             :       TYPE(atomic_kind_list_type), POINTER               :: atomic_kinds
     148             :       TYPE(molecule_kind_list_type), POINTER             :: molecule_kinds
     149             :       TYPE(molecule_list_type), POINTER                  :: molecules
     150             :       TYPE(particle_list_type), POINTER                  :: particles
     151             : 
     152       16617 :       NULLIFY (atomic_kinds, particles, molecules, molecule_kinds)
     153       16617 :       CPASSERT(ASSOCIATED(mixed_env%subsys))
     154             : 
     155       16617 :       IF (PRESENT(input)) input => mixed_env%input
     156       16617 :       IF (PRESENT(cell_ref)) cell_ref => mixed_env%cell_ref
     157       16617 :       IF (PRESENT(mixed_energy)) mixed_energy => mixed_env%mixed_energy
     158       16617 :       IF (PRESENT(para_env)) para_env => mixed_env%para_env
     159       16617 :       IF (PRESENT(sub_para_env)) sub_para_env => mixed_env%sub_para_env
     160       16617 :       IF (PRESENT(cdft_control)) cdft_control => mixed_env%cdft_control
     161       16617 :       IF (PRESENT(subsys)) subsys => mixed_env%subsys
     162             :       CALL cp_subsys_get(mixed_env%subsys, &
     163             :                          atomic_kinds=atomic_kinds, &
     164             :                          local_molecules=local_molecules, &
     165             :                          local_particles=local_particles, &
     166             :                          particles=particles, &
     167             :                          molecule_kinds=molecule_kinds, &
     168             :                          molecules=molecules, &
     169             :                          results=results, &
     170       16617 :                          cell=cell)
     171       16617 :       IF (PRESENT(atomic_kind_set)) atomic_kind_set => atomic_kinds%els
     172       16617 :       IF (PRESENT(particle_set)) particle_set => particles%els
     173       16617 :       IF (PRESENT(molecule_kind_set)) molecule_kind_set => molecule_kinds%els
     174       16617 :       IF (PRESENT(molecule_set)) molecule_set => molecules%els
     175             : 
     176       16617 :    END SUBROUTINE get_mixed_env
     177             : 
     178             : ! **************************************************************************************************
     179             : !> \brief Set the MIXED environment.
     180             : !> \param mixed_env the pointer to the mixed_env
     181             : !> \param atomic_kind_set ...
     182             : !> \param particle_set ...
     183             : !> \param local_particles ...
     184             : !> \param local_molecules ...
     185             : !> \param molecule_kind_set ...
     186             : !> \param molecule_set ...
     187             : !> \param cell_ref ...
     188             : !> \param mixed_energy ...
     189             : !> \param subsys ...
     190             : !> \param input ...
     191             : !> \param sub_para_env ...
     192             : !> \param cdft_control ...
     193             : ! **************************************************************************************************
     194         462 :    SUBROUTINE set_mixed_env(mixed_env, atomic_kind_set, particle_set, &
     195             :                             local_particles, local_molecules, molecule_kind_set, &
     196             :                             molecule_set, cell_ref, mixed_energy, subsys, &
     197             :                             input, sub_para_env, cdft_control)
     198             : 
     199             :       TYPE(mixed_environment_type), INTENT(INOUT)        :: mixed_env
     200             :       TYPE(atomic_kind_type), OPTIONAL, POINTER          :: atomic_kind_set(:)
     201             :       TYPE(particle_type), OPTIONAL, POINTER             :: particle_set(:)
     202             :       TYPE(distribution_1d_type), OPTIONAL, POINTER      :: local_particles, local_molecules
     203             :       TYPE(molecule_kind_type), OPTIONAL, POINTER        :: molecule_kind_set(:)
     204             :       TYPE(molecule_type), OPTIONAL, POINTER             :: molecule_set(:)
     205             :       TYPE(cell_type), OPTIONAL, POINTER                 :: cell_ref
     206             :       TYPE(mixed_energy_type), OPTIONAL, POINTER         :: mixed_energy
     207             :       TYPE(cp_subsys_type), OPTIONAL, POINTER            :: subsys
     208             :       TYPE(section_vals_type), OPTIONAL, POINTER         :: input
     209             :       TYPE(mp_para_env_p_type), DIMENSION(:), OPTIONAL, &
     210             :          POINTER                                         :: sub_para_env
     211             :       TYPE(mixed_cdft_type), OPTIONAL, POINTER           :: cdft_control
     212             : 
     213             :       TYPE(atomic_kind_list_type), POINTER               :: atomic_kinds
     214             :       TYPE(molecule_kind_list_type), POINTER             :: molecule_kinds
     215             :       TYPE(molecule_list_type), POINTER                  :: molecules
     216             :       TYPE(particle_list_type), POINTER                  :: particles
     217             : 
     218         462 :       IF (PRESENT(cell_ref)) THEN
     219         130 :          CALL cell_retain(cell_ref)
     220         130 :          CALL cell_release(mixed_env%cell_ref)
     221         130 :          mixed_env%cell_ref => cell_ref
     222             :       END IF
     223         462 :       IF (PRESENT(input)) THEN
     224         130 :          CALL section_vals_retain(input)
     225         130 :          CALL section_vals_release(mixed_env%input)
     226         130 :          mixed_env%input => input
     227             :       END IF
     228         462 :       IF (PRESENT(mixed_energy)) mixed_env%mixed_energy => mixed_energy
     229         462 :       IF (PRESENT(subsys)) THEN
     230         130 :          IF (ASSOCIATED(mixed_env%subsys)) THEN
     231           0 :          IF (.NOT. ASSOCIATED(mixed_env%subsys, subsys)) THEN
     232           0 :             CALL cp_subsys_release(mixed_env%subsys)
     233             :          END IF
     234             :          END IF
     235         130 :          mixed_env%subsys => subsys
     236             :       END IF
     237         462 :       IF (PRESENT(sub_para_env)) THEN
     238           0 :          mixed_env%sub_para_env => sub_para_env
     239             :       END IF
     240         462 :       IF (PRESENT(cdft_control)) mixed_env%cdft_control => cdft_control
     241         462 :       IF (PRESENT(atomic_kind_set)) THEN
     242             :          CALL atomic_kind_list_create(atomic_kinds, &
     243           0 :                                       els_ptr=atomic_kind_set)
     244             :          CALL cp_subsys_set(mixed_env%subsys, &
     245           0 :                             atomic_kinds=atomic_kinds)
     246           0 :          CALL atomic_kind_list_release(atomic_kinds)
     247             :       END IF
     248         462 :       IF (PRESENT(particle_set)) THEN
     249             :          CALL particle_list_create(particles, &
     250           0 :                                    els_ptr=particle_set)
     251             :          CALL cp_subsys_set(mixed_env%subsys, &
     252           0 :                             particles=particles)
     253           0 :          CALL particle_list_release(particles)
     254             :       END IF
     255         462 :       IF (PRESENT(local_particles)) THEN
     256             :          CALL cp_subsys_set(mixed_env%subsys, &
     257         130 :                             local_particles=local_particles)
     258             :       END IF
     259         462 :       IF (PRESENT(local_molecules)) THEN
     260             :          CALL cp_subsys_set(mixed_env%subsys, &
     261         130 :                             local_molecules=local_molecules)
     262             :       END IF
     263         462 :       IF (PRESENT(molecule_kind_set)) THEN
     264           0 :          CALL molecule_kind_list_create(molecule_kinds, els_ptr=molecule_kind_set)
     265           0 :          CALL cp_subsys_set(mixed_env%subsys, molecule_kinds=molecule_kinds)
     266           0 :          CALL molecule_kind_list_release(molecule_kinds)
     267             :       END IF
     268         462 :       IF (PRESENT(molecule_set)) THEN
     269           0 :          CALL molecule_list_create(molecules, els_ptr=molecule_set)
     270           0 :          CALL cp_subsys_set(mixed_env%subsys, molecules=molecules)
     271           0 :          CALL molecule_list_release(molecules)
     272             :       END IF
     273             : 
     274         462 :    END SUBROUTINE set_mixed_env
     275             : 
     276             : ! **************************************************************************************************
     277             : !> \brief allocates and intitializes a mixed_env
     278             : !> \param mixed_env the object to create
     279             : !> \param para_env the parallel environment for the qs_env
     280             : !> \author fschiff 11.06
     281             : ! **************************************************************************************************
     282         130 :    SUBROUTINE mixed_env_create(mixed_env, para_env)
     283             :       TYPE(mixed_environment_type), INTENT(OUT)          :: mixed_env
     284             :       TYPE(mp_para_env_type), INTENT(IN), TARGET         :: para_env
     285             : 
     286         130 :       mixed_env%para_env => para_env
     287         130 :       CALL mixed_env%para_env%retain()
     288         130 :    END SUBROUTINE mixed_env_create
     289             : 
     290             : ! **************************************************************************************************
     291             : !> \brief releases the given mixed_env (see doc/ReferenceCounting.html)
     292             : !> \param mixed_env the object to release
     293             : !> \author fschiff 11.06
     294             : ! **************************************************************************************************
     295         130 :    SUBROUTINE mixed_env_release(mixed_env)
     296             :       TYPE(mixed_environment_type), INTENT(INOUT)        :: mixed_env
     297             : 
     298             :       INTEGER                                            :: i, ngroups
     299             : 
     300         130 :       ngroups = SIZE(mixed_env%sub_para_env)
     301         340 :       DO i = 1, ngroups
     302         340 :          IF (ASSOCIATED(mixed_env%sub_para_env(i)%para_env)) THEN
     303         130 :             CALL cp_logger_release(mixed_env%sub_logger(i)%p)
     304         130 :             CALL mp_para_env_release(mixed_env%sub_para_env(i)%para_env)
     305             :          END IF
     306             :       END DO
     307         130 :       DEALLOCATE (mixed_env%sub_para_env)
     308         130 :       DEALLOCATE (mixed_env%sub_logger)
     309         130 :       DEALLOCATE (mixed_env%energies)
     310         130 :       IF (ASSOCIATED(mixed_env%par)) THEN
     311          42 :          DEALLOCATE (mixed_env%par)
     312             :       END IF
     313         130 :       IF (ASSOCIATED(mixed_env%val)) THEN
     314          42 :          DEALLOCATE (mixed_env%val)
     315             :       END IF
     316         130 :       CALL cell_release(mixed_env%cell_ref)
     317         130 :       CALL mp_para_env_release(mixed_env%para_env)
     318         130 :       CALL deallocate_mixed_energy(mixed_env%mixed_energy)
     319         130 :       CALL cp_subsys_release(mixed_env%subsys)
     320         130 :       CALL section_vals_release(mixed_env%input)
     321         130 :       IF (ASSOCIATED(mixed_env%group_distribution)) THEN
     322         130 :          DEALLOCATE (mixed_env%group_distribution)
     323             :       END IF
     324         130 :       IF (ASSOCIATED(mixed_env%cdft_control)) &
     325          72 :          CALL mixed_cdft_type_release(mixed_env%cdft_control)
     326         130 :       IF (ASSOCIATED(mixed_env%strength)) &
     327          72 :          DEALLOCATE (mixed_env%strength)
     328             : 
     329         130 :    END SUBROUTINE mixed_env_release
     330             : 
     331           0 : END MODULE mixed_environment_types