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             : !> \par History
      10             : !>    gt sept-23-02 added atomic_kind_set to replica_environment_type
      11             : !>    to allow use of kind_based neighbor list
      12             : !>    CJM rewrite
      13             : !> \author CJM SEPT-01-02
      14             : ! **************************************************************************************************
      15             : MODULE fist_environment_types
      16             :    USE atomic_kind_list_types,          ONLY: atomic_kind_list_create,&
      17             :                                               atomic_kind_list_release,&
      18             :                                               atomic_kind_list_type
      19             :    USE atomic_kind_types,               ONLY: atomic_kind_type
      20             :    USE cell_types,                      ONLY: cell_release,&
      21             :                                               cell_retain,&
      22             :                                               cell_type
      23             :    USE cp_result_types,                 ONLY: cp_result_type
      24             :    USE cp_subsys_types,                 ONLY: cp_subsys_get,&
      25             :                                               cp_subsys_release,&
      26             :                                               cp_subsys_set,&
      27             :                                               cp_subsys_type
      28             :    USE distribution_1d_types,           ONLY: distribution_1d_type
      29             :    USE ewald_environment_types,         ONLY: ewald_env_release,&
      30             :                                               ewald_environment_type
      31             :    USE ewald_pw_types,                  ONLY: ewald_pw_release,&
      32             :                                               ewald_pw_type
      33             :    USE exclusion_types,                 ONLY: exclusion_release,&
      34             :                                               exclusion_type
      35             :    USE fist_efield_types,               ONLY: fist_efield_type
      36             :    USE fist_energy_types,               ONLY: deallocate_fist_energy,&
      37             :                                               fist_energy_type
      38             :    USE fist_nonbond_env_types,          ONLY: fist_nonbond_env_release,&
      39             :                                               fist_nonbond_env_type
      40             :    USE input_section_types,             ONLY: section_vals_release,&
      41             :                                               section_vals_retain,&
      42             :                                               section_vals_type
      43             :    USE message_passing,                 ONLY: mp_para_env_release,&
      44             :                                               mp_para_env_type
      45             :    USE molecule_kind_list_types,        ONLY: molecule_kind_list_create,&
      46             :                                               molecule_kind_list_release,&
      47             :                                               molecule_kind_list_type
      48             :    USE molecule_kind_types,             ONLY: molecule_kind_type
      49             :    USE molecule_list_types,             ONLY: molecule_list_create,&
      50             :                                               molecule_list_release,&
      51             :                                               molecule_list_type
      52             :    USE molecule_types,                  ONLY: molecule_type
      53             :    USE multipole_types,                 ONLY: multipole_type
      54             :    USE particle_list_types,             ONLY: particle_list_create,&
      55             :                                               particle_list_release,&
      56             :                                               particle_list_type
      57             :    USE particle_types,                  ONLY: particle_type
      58             :    USE qmmm_types_low,                  ONLY: qmmm_env_mm_create,&
      59             :                                               qmmm_env_mm_release,&
      60             :                                               qmmm_env_mm_type
      61             : #include "./base/base_uses.f90"
      62             : 
      63             :    IMPLICIT NONE
      64             :    PRIVATE
      65             : 
      66             : ! **************************************************************************************************
      67             : !> \par History
      68             : !>      11/03
      69             : !> \author CJM
      70             : ! **************************************************************************************************
      71             :    TYPE fist_environment_type
      72             :       PRIVATE
      73             :       LOGICAL                                      :: qmmm = .FALSE.
      74             :       LOGICAL                                      :: shell_model = .FALSE., shell_model_ad = .FALSE.
      75             :       TYPE(qmmm_env_mm_type), POINTER              :: qmmm_env => NULL()
      76             :       TYPE(cell_type), POINTER                     :: cell_ref => NULL()
      77             :       TYPE(ewald_environment_type), POINTER        :: ewald_env => NULL()
      78             :       TYPE(ewald_pw_type), POINTER                 :: ewald_pw => NULL()
      79             :       TYPE(fist_energy_type), POINTER              :: thermo => NULL()
      80             :       TYPE(mp_para_env_type), POINTER              :: para_env => NULL()
      81             :       TYPE(cp_subsys_type), POINTER                :: subsys => NULL()
      82             :       TYPE(fist_nonbond_env_type), POINTER         :: fist_nonbond_env => NULL()
      83             :       TYPE(section_vals_type), POINTER             :: input => NULL()
      84             :       TYPE(exclusion_type), DIMENSION(:), POINTER  :: exclusions => NULL()
      85             :       TYPE(fist_efield_type), POINTER              :: efield => NULL()
      86             :    END TYPE fist_environment_type
      87             : 
      88             : ! *** Public data types ***
      89             :    PUBLIC :: fist_environment_type
      90             : 
      91             : ! *** Public subroutines ***
      92             :    PUBLIC :: fist_env_get, &
      93             :              fist_env_set, &
      94             :              fist_env_create, &
      95             :              fist_env_release
      96             : 
      97             :    CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'fist_environment_types'
      98             : 
      99             : !***
     100             : 
     101             : CONTAINS
     102             : 
     103             : ! **************************************************************************************************
     104             : !> \brief Purpose: Get the FIST environment.
     105             : !> \param fist_env the pointer to the fist_env
     106             : !> \param atomic_kind_set ...
     107             : !> \param particle_set ...
     108             : !> \param ewald_pw ...
     109             : !> \param local_particles ...
     110             : !> \param local_molecules ...
     111             : !> \param molecule_kind_set ...
     112             : !> \param molecule_set ...
     113             : !> \param cell ...
     114             : !> \param cell_ref ...
     115             : !> \param ewald_env ...
     116             : !> \param fist_nonbond_env ...
     117             : !> \param thermo ...
     118             : !> \param para_env ...
     119             : !> \param subsys ...
     120             : !> \param qmmm ...
     121             : !> \param qmmm_env ...
     122             : !> \param input ...
     123             : !> \param shell_model ...
     124             : !> \param shell_model_ad ...
     125             : !> \param shell_particle_set ...
     126             : !> \param core_particle_set ...
     127             : !> \param multipoles ...
     128             : !> \param results ...
     129             : !> \param exclusions ...
     130             : !> \param efield ...
     131             : !> \par History
     132             : !>      11/03
     133             : !> \author CJM
     134             : ! **************************************************************************************************
     135     2155577 :    SUBROUTINE fist_env_get(fist_env, atomic_kind_set, particle_set, ewald_pw, &
     136             :                            local_particles, local_molecules, molecule_kind_set, molecule_set, cell, &
     137             :                            cell_ref, ewald_env, fist_nonbond_env, thermo, para_env, subsys, qmmm, &
     138             :                            qmmm_env, input, shell_model, shell_model_ad, shell_particle_set, &
     139             :                            core_particle_set, multipoles, results, exclusions, efield)
     140             : 
     141             :       TYPE(fist_environment_type), INTENT(IN)            :: fist_env
     142             :       TYPE(atomic_kind_type), OPTIONAL, POINTER          :: atomic_kind_set(:)
     143             :       TYPE(particle_type), OPTIONAL, POINTER             :: particle_set(:)
     144             :       TYPE(ewald_pw_type), OPTIONAL, POINTER             :: ewald_pw
     145             :       TYPE(distribution_1d_type), OPTIONAL, POINTER      :: local_particles, local_molecules
     146             :       TYPE(molecule_kind_type), OPTIONAL, POINTER        :: molecule_kind_set(:)
     147             :       TYPE(molecule_type), OPTIONAL, POINTER             :: molecule_set(:)
     148             :       TYPE(cell_type), OPTIONAL, POINTER                 :: cell, cell_ref
     149             :       TYPE(ewald_environment_type), OPTIONAL, POINTER    :: ewald_env
     150             :       TYPE(fist_nonbond_env_type), OPTIONAL, POINTER     :: fist_nonbond_env
     151             :       TYPE(fist_energy_type), OPTIONAL, POINTER          :: thermo
     152             :       TYPE(mp_para_env_type), OPTIONAL, POINTER          :: para_env
     153             :       TYPE(cp_subsys_type), OPTIONAL, POINTER            :: subsys
     154             :       LOGICAL, OPTIONAL                                  :: qmmm
     155             :       TYPE(qmmm_env_mm_type), OPTIONAL, POINTER          :: qmmm_env
     156             :       TYPE(section_vals_type), OPTIONAL, POINTER         :: input
     157             :       LOGICAL, OPTIONAL                                  :: shell_model, shell_model_ad
     158             :       TYPE(particle_type), OPTIONAL, POINTER             :: shell_particle_set(:), &
     159             :                                                             core_particle_set(:)
     160             :       TYPE(multipole_type), OPTIONAL, POINTER            :: multipoles
     161             :       TYPE(cp_result_type), OPTIONAL, POINTER            :: results
     162             :       TYPE(exclusion_type), DIMENSION(:), OPTIONAL, &
     163             :          POINTER                                         :: exclusions
     164             :       TYPE(fist_efield_type), OPTIONAL, POINTER          :: efield
     165             : 
     166             :       TYPE(atomic_kind_list_type), POINTER               :: atomic_kinds
     167             :       TYPE(molecule_kind_list_type), POINTER             :: molecule_kinds
     168             :       TYPE(molecule_list_type), POINTER                  :: molecules
     169             :       TYPE(multipole_type), POINTER                      :: fist_multipoles
     170             :       TYPE(particle_list_type), POINTER                  :: core_particles, particles, &
     171             :                                                             shell_particles
     172             : 
     173     2155577 :       NULLIFY (atomic_kinds, particles, molecules, molecule_kinds, fist_multipoles)
     174             : 
     175     2155577 :       IF (PRESENT(input)) input => fist_env%input
     176     2155577 :       IF (PRESENT(qmmm)) qmmm = fist_env%qmmm
     177     2155577 :       IF (PRESENT(qmmm_env)) qmmm_env => fist_env%qmmm_env
     178     2155577 :       IF (PRESENT(cell_ref)) cell_ref => fist_env%cell_ref
     179     2155577 :       IF (PRESENT(ewald_env)) ewald_env => fist_env%ewald_env
     180     2155577 :       IF (PRESENT(thermo)) thermo => fist_env%thermo
     181     2155577 :       IF (PRESENT(exclusions)) exclusions => fist_env%exclusions
     182     2155577 :       IF (PRESENT(para_env)) para_env => fist_env%para_env
     183     2155577 :       IF (PRESENT(ewald_pw)) ewald_pw => fist_env%ewald_pw
     184     2155577 :       IF (PRESENT(fist_nonbond_env)) fist_nonbond_env => fist_env%fist_nonbond_env
     185     2155577 :       IF (PRESENT(shell_model)) shell_model = fist_env%shell_model
     186     2155577 :       IF (PRESENT(shell_model_ad)) shell_model_ad = fist_env%shell_model_ad
     187     2155577 :       IF (PRESENT(subsys)) subsys => fist_env%subsys
     188     2155577 :       IF (PRESENT(efield)) efield => fist_env%efield
     189             : 
     190     2155577 :       IF (ASSOCIATED(fist_env%subsys)) &
     191             :          CALL cp_subsys_get(fist_env%subsys, &
     192             :                             atomic_kinds=atomic_kinds, &
     193             :                             local_molecules=local_molecules, &
     194             :                             local_particles=local_particles, &
     195             :                             particles=particles, &
     196             :                             molecule_kinds=molecule_kinds, &
     197             :                             molecules=molecules, &
     198             :                             shell_particles=shell_particles, &
     199             :                             core_particles=core_particles, &
     200             :                             multipoles=fist_multipoles, &
     201             :                             results=results, &
     202     2152938 :                             cell=cell)
     203     2155577 :       IF (PRESENT(atomic_kind_set)) atomic_kind_set => atomic_kinds%els
     204     2155577 :       IF (PRESENT(particle_set)) particle_set => particles%els
     205     2155577 :       IF (PRESENT(molecule_kind_set)) molecule_kind_set => molecule_kinds%els
     206     2155577 :       IF (PRESENT(molecule_set)) molecule_set => molecules%els
     207     2155577 :       IF (PRESENT(shell_particle_set)) shell_particle_set => shell_particles%els
     208     2155577 :       IF (PRESENT(core_particle_set)) core_particle_set => core_particles%els
     209     2155577 :       IF (PRESENT(multipoles)) multipoles => fist_multipoles
     210     2155577 :    END SUBROUTINE fist_env_get
     211             : 
     212             : ! **************************************************************************************************
     213             : !> \brief Initialise the FIST environment.
     214             : !> \param fist_env the pointer to the fist_env
     215             : !> \param para_env ...
     216             : !> \par History
     217             : !>      11/03
     218             : !> \author CJM
     219             : ! **************************************************************************************************
     220        2639 :    SUBROUTINE init_fist_env(fist_env, para_env)
     221             : 
     222             :       TYPE(fist_environment_type), INTENT(OUT)           :: fist_env
     223             :       TYPE(mp_para_env_type), POINTER                    :: para_env
     224             : 
     225             :       NULLIFY (fist_env%input)
     226             :       NULLIFY (fist_env%qmmm_env)
     227             :       NULLIFY (fist_env%cell_ref)
     228             :       NULLIFY (fist_env%ewald_env)
     229             :       NULLIFY (fist_env%ewald_pw)
     230             :       NULLIFY (fist_env%thermo)
     231             :       NULLIFY (fist_env%fist_nonbond_env)
     232             :       NULLIFY (fist_env%subsys)
     233             :       NULLIFY (fist_env%exclusions)
     234             :       NULLIFY (fist_env%efield)
     235             :       fist_env%qmmm = .FALSE.
     236             :       fist_env%shell_model = .FALSE.
     237             :       fist_env%shell_model_ad = .FALSE.
     238        2639 :       ALLOCATE (fist_env%qmmm_env)
     239        2639 :       CALL qmmm_env_mm_create(fist_env%qmmm_env)
     240        2639 :       NULLIFY (fist_env%subsys)
     241        2639 :       CALL para_env%retain()
     242        2639 :       fist_env%para_env => para_env
     243             : 
     244        2639 :    END SUBROUTINE init_fist_env
     245             : 
     246             : ! **************************************************************************************************
     247             : !> \brief Set the FIST environment.
     248             : !> \param fist_env the pointer to the fist_env
     249             : !> \param atomic_kind_set ...
     250             : !> \param particle_set ...
     251             : !> \param ewald_pw ...
     252             : !> \param local_particles ...
     253             : !> \param local_molecules ...
     254             : !> \param molecule_kind_set ...
     255             : !> \param molecule_set ...
     256             : !> \param cell_ref ...
     257             : !> \param ewald_env ...
     258             : !> \param fist_nonbond_env ...
     259             : !> \param thermo ...
     260             : !> \param subsys ...
     261             : !> \param qmmm ...
     262             : !> \param qmmm_env ...
     263             : !> \param input ...
     264             : !> \param shell_model ...
     265             : !> \param shell_model_ad ...
     266             : !> \param exclusions ...
     267             : !> \param efield ...
     268             : !> \par History
     269             : !>      11/03
     270             : !> \author CJM
     271             : ! **************************************************************************************************
     272       15834 :    SUBROUTINE fist_env_set(fist_env, atomic_kind_set, particle_set, ewald_pw, &
     273             :                            local_particles, local_molecules, molecule_kind_set, &
     274             :                            molecule_set, cell_ref, ewald_env, &
     275             :                            fist_nonbond_env, thermo, subsys, qmmm, qmmm_env, &
     276             :                            input, shell_model, shell_model_ad, exclusions, efield)
     277             : 
     278             :       TYPE(fist_environment_type), INTENT(INOUT)         :: fist_env
     279             :       TYPE(atomic_kind_type), OPTIONAL, POINTER          :: atomic_kind_set(:)
     280             :       TYPE(particle_type), OPTIONAL, POINTER             :: particle_set(:)
     281             :       TYPE(ewald_pw_type), OPTIONAL, POINTER             :: ewald_pw
     282             :       TYPE(distribution_1d_type), OPTIONAL, POINTER      :: local_particles, local_molecules
     283             :       TYPE(molecule_kind_type), OPTIONAL, POINTER        :: molecule_kind_set(:)
     284             :       TYPE(molecule_type), OPTIONAL, POINTER             :: molecule_set(:)
     285             :       TYPE(cell_type), OPTIONAL, POINTER                 :: cell_ref
     286             :       TYPE(ewald_environment_type), OPTIONAL, POINTER    :: ewald_env
     287             :       TYPE(fist_nonbond_env_type), OPTIONAL, POINTER     :: fist_nonbond_env
     288             :       TYPE(fist_energy_type), OPTIONAL, POINTER          :: thermo
     289             :       TYPE(cp_subsys_type), OPTIONAL, POINTER            :: subsys
     290             :       LOGICAL, OPTIONAL                                  :: qmmm
     291             :       TYPE(qmmm_env_mm_type), OPTIONAL, POINTER          :: qmmm_env
     292             :       TYPE(section_vals_type), OPTIONAL, POINTER         :: input
     293             :       LOGICAL, OPTIONAL                                  :: shell_model, shell_model_ad
     294             :       TYPE(exclusion_type), DIMENSION(:), OPTIONAL, &
     295             :          POINTER                                         :: exclusions
     296             :       TYPE(fist_efield_type), OPTIONAL, POINTER          :: efield
     297             : 
     298             :       TYPE(atomic_kind_list_type), POINTER               :: atomic_kinds
     299             :       TYPE(molecule_kind_list_type), POINTER             :: molecule_kinds
     300             :       TYPE(molecule_list_type), POINTER                  :: molecules
     301             :       TYPE(particle_list_type), POINTER                  :: particles
     302             : 
     303       15834 :       IF (PRESENT(qmmm)) fist_env%qmmm = qmmm
     304       15834 :       IF (PRESENT(qmmm_env)) THEN
     305         394 :          IF (ASSOCIATED(fist_env%qmmm_env)) THEN
     306         394 :             CALL qmmm_env_mm_release(fist_env%qmmm_env)
     307         394 :             DEALLOCATE (fist_env%qmmm_env)
     308             :          END IF
     309         394 :          fist_env%qmmm_env => qmmm_env
     310             :       END IF
     311       15834 :       IF (PRESENT(ewald_env)) THEN
     312        2639 :          IF (ASSOCIATED(fist_env%ewald_env)) THEN
     313           0 :          IF (.NOT. ASSOCIATED(fist_env%ewald_env, ewald_env)) THEN
     314           0 :             CALL ewald_env_release(fist_env%ewald_env)
     315           0 :             DEALLOCATE (fist_env%ewald_env)
     316             :          END IF
     317             :          END IF
     318        2639 :          fist_env%ewald_env => ewald_env
     319             :       END IF
     320       15834 :       IF (PRESENT(ewald_pw)) THEN
     321        2639 :          IF (ASSOCIATED(fist_env%ewald_pw)) THEN
     322           0 :             IF (.NOT. ASSOCIATED(fist_env%ewald_pw, ewald_pw)) THEN
     323           0 :                CALL ewald_pw_release(fist_env%ewald_pw)
     324           0 :                DEALLOCATE (fist_env%ewald_pw)
     325             :             END IF
     326             :          END IF
     327        2639 :          fist_env%ewald_pw => ewald_pw
     328             :       END IF
     329       15834 :       IF (PRESENT(cell_ref)) THEN
     330        2639 :          CALL cell_retain(cell_ref)
     331        2639 :          CALL cell_release(fist_env%cell_ref)
     332        2639 :          fist_env%cell_ref => cell_ref
     333             :       END IF
     334       15834 :       IF (PRESENT(fist_nonbond_env)) THEN
     335        2639 :          IF (ASSOCIATED(fist_env%fist_nonbond_env)) THEN
     336           0 :          IF (.NOT. ASSOCIATED(fist_env%fist_nonbond_env, fist_nonbond_env)) THEN
     337           0 :             CALL fist_nonbond_env_release(fist_env%fist_nonbond_env)
     338           0 :             DEALLOCATE (fist_env%fist_nonbond_env)
     339             :          END IF
     340             :          END IF
     341        2639 :          fist_env%fist_nonbond_env => fist_nonbond_env
     342             :       END IF
     343       15834 :       IF (PRESENT(input)) THEN
     344        2639 :          CALL section_vals_retain(input)
     345        2639 :          CALL section_vals_release(fist_env%input)
     346        2639 :          fist_env%input => input
     347             :       END IF
     348       15834 :       IF (PRESENT(thermo)) fist_env%thermo => thermo
     349       15834 :       IF (PRESENT(subsys)) THEN
     350        2639 :          IF (ASSOCIATED(fist_env%subsys)) THEN
     351           0 :          IF (.NOT. ASSOCIATED(fist_env%subsys, subsys)) THEN
     352           0 :             CALL cp_subsys_release(fist_env%subsys)
     353             :          END IF
     354             :          END IF
     355        2639 :          fist_env%subsys => subsys
     356             :       END IF
     357       15834 :       IF (PRESENT(atomic_kind_set)) THEN
     358             :          CALL atomic_kind_list_create(atomic_kinds, &
     359           0 :                                       els_ptr=atomic_kind_set)
     360             :          CALL cp_subsys_set(fist_env%subsys, &
     361           0 :                             atomic_kinds=atomic_kinds)
     362           0 :          CALL atomic_kind_list_release(atomic_kinds)
     363             :       END IF
     364       15834 :       IF (PRESENT(particle_set)) THEN
     365             :          CALL particle_list_create(particles, &
     366           0 :                                    els_ptr=particle_set)
     367             :          CALL cp_subsys_set(fist_env%subsys, &
     368           0 :                             particles=particles)
     369           0 :          CALL particle_list_release(particles)
     370             :       END IF
     371       15834 :       IF (PRESENT(local_particles)) THEN
     372             :          CALL cp_subsys_set(fist_env%subsys, &
     373        2639 :                             local_particles=local_particles)
     374             :       END IF
     375       15834 :       IF (PRESENT(local_molecules)) THEN
     376             :          CALL cp_subsys_set(fist_env%subsys, &
     377        2639 :                             local_molecules=local_molecules)
     378             :       END IF
     379       15834 :       IF (PRESENT(molecule_kind_set)) THEN
     380             :          CALL molecule_kind_list_create(molecule_kinds, &
     381           0 :                                         els_ptr=molecule_kind_set)
     382             :          CALL cp_subsys_set(fist_env%subsys, &
     383           0 :                             molecule_kinds=molecule_kinds)
     384           0 :          CALL molecule_kind_list_release(molecule_kinds)
     385             :       END IF
     386       15834 :       IF (PRESENT(molecule_set)) THEN
     387             :          CALL molecule_list_create(molecules, &
     388           0 :                                    els_ptr=molecule_set)
     389             :          CALL cp_subsys_set(fist_env%subsys, &
     390           0 :                             molecules=molecules)
     391           0 :          CALL molecule_list_release(molecules)
     392             :       END IF
     393       15834 :       IF (PRESENT(exclusions)) fist_env%exclusions => exclusions
     394       15834 :       IF (PRESENT(shell_model)) THEN
     395        2639 :          fist_env%shell_model = shell_model
     396             :       END IF
     397       15834 :       IF (PRESENT(shell_model_ad)) THEN
     398        2639 :          fist_env%shell_model_ad = shell_model_ad
     399             :       END IF
     400       15834 :       IF (PRESENT(efield)) fist_env%efield => efield
     401             : 
     402       15834 :    END SUBROUTINE fist_env_set
     403             : 
     404             : ! **************************************************************************************************
     405             : !> \brief allocates and intitializes a fist_env
     406             : !> \param fist_env the object to create
     407             : !> \param para_env the parallel environment for the qs_env
     408             : !> \par History
     409             : !>      12.2002 created [fawzi]
     410             : !> \author Fawzi Mohamed
     411             : ! **************************************************************************************************
     412        2639 :    SUBROUTINE fist_env_create(fist_env, para_env)
     413             :       TYPE(fist_environment_type), INTENT(OUT)           :: fist_env
     414             :       TYPE(mp_para_env_type), INTENT(IN), POINTER        :: para_env
     415             : 
     416        2639 :       CALL init_fist_env(fist_env, para_env=para_env)
     417        2639 :    END SUBROUTINE fist_env_create
     418             : 
     419             : ! **************************************************************************************************
     420             : !> \brief releases the given fist_env (see doc/ReferenceCounting.html)
     421             : !> \param fist_env the object to release
     422             : !> \par History
     423             : !>      12.2002 created [fawzi]
     424             : !> \author Fawzi Mohamed
     425             : ! **************************************************************************************************
     426        2639 :    SUBROUTINE fist_env_release(fist_env)
     427             :       TYPE(fist_environment_type), INTENT(INOUT)         :: fist_env
     428             : 
     429        2639 :       IF (ASSOCIATED(fist_env%qmmm_env)) THEN
     430        2639 :          CALL qmmm_env_mm_release(fist_env%qmmm_env)
     431        2639 :          DEALLOCATE (fist_env%qmmm_env)
     432             :       END IF
     433        2639 :       CALL cell_release(fist_env%cell_ref)
     434        2639 :       IF (ASSOCIATED(fist_env%ewald_pw)) THEN
     435        2639 :          CALL ewald_pw_release(fist_env%ewald_pw)
     436        2639 :          DEALLOCATE (fist_env%ewald_pw)
     437             :       END IF
     438        2639 :       IF (ASSOCIATED(fist_env%ewald_env)) THEN
     439        2639 :          CALL ewald_env_release(fist_env%ewald_env)
     440        2639 :          DEALLOCATE (fist_env%ewald_env)
     441             :       END IF
     442        2639 :       CALL mp_para_env_release(fist_env%para_env)
     443        2639 :       CALL deallocate_fist_energy(fist_env%thermo)
     444             : 
     445        2639 :       IF (ASSOCIATED(fist_env%fist_nonbond_env)) THEN
     446        2639 :          CALL fist_nonbond_env_release(fist_env%fist_nonbond_env)
     447        2639 :          DEALLOCATE (fist_env%fist_nonbond_env)
     448             :       END IF
     449        2639 :       CALL cp_subsys_release(fist_env%subsys)
     450        2639 :       CALL section_vals_release(fist_env%input)
     451        2639 :       CALL exclusion_release(fist_env%exclusions)
     452             : 
     453        2639 :       IF (ASSOCIATED(fist_env%efield)) THEN
     454        2639 :          DEALLOCATE (fist_env%efield)
     455             :       END IF
     456             : 
     457        2639 :    END SUBROUTINE fist_env_release
     458             : 
     459           0 : END MODULE fist_environment_types