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 The type definitions for the PWDFT environment
      10             : !> \par History
      11             : !>      07.2018 initial create
      12             : !> \author JHU
      13             : ! **************************************************************************************************
      14             : MODULE pwdft_environment_types
      15             :    USE ISO_C_BINDING, ONLY: C_NULL_PTR, &
      16             :                             C_PTR
      17             :    USE message_passing, ONLY: mp_para_env_type
      18             :    USE cp_subsys_types, ONLY: cp_subsys_type
      19             :    USE input_section_types, ONLY: section_vals_type
      20             :    USE kinds, ONLY: dp
      21             :    USE qs_subsys_types, ONLY: qs_subsys_get, &
      22             :                               qs_subsys_release, &
      23             :                               qs_subsys_set, &
      24             :                               qs_subsys_type
      25             : 
      26             : #if defined(__SIRIUS)
      27             :    USE sirius, ONLY: sirius_free_handler, &
      28             :                      sirius_context_handler, &
      29             :                      sirius_ground_state_handler, &
      30             :                      sirius_kpoint_set_handler
      31             : #endif
      32             : 
      33             : #include "./base/base_uses.f90"
      34             : 
      35             :    IMPLICIT NONE
      36             :    PRIVATE
      37             : 
      38             :    CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'pwdft_environment_types'
      39             : 
      40             :    ! *** Public data types ***
      41             :    PUBLIC :: pwdft_environment_type, pwdft_energy_type
      42             : 
      43             :    ! *** Public subroutines ***
      44             :    PUBLIC :: pwdft_env_release, &
      45             :              pwdft_env_set, &
      46             :              pwdft_env_get, &
      47             :              pwdft_env_create
      48             : 
      49             : ! **************************************************************************************************
      50             : !> \brief The PWDFT energy type
      51             : !> \par History
      52             : !>      07.2018 initial create
      53             : !> \author JHU
      54             : ! **************************************************************************************************
      55             :    TYPE pwdft_energy_type
      56             :       REAL(KIND=dp)                                    :: etotal = 0.0_dp
      57             :       REAL(KIND=dp)                                    :: entropy = 0.0_dp
      58             :       REAL(KIND=dp)                                    :: band_gap = -1.0_dp
      59             :    END TYPE pwdft_energy_type
      60             : 
      61             : ! **************************************************************************************************
      62             : !> \brief The PWDFT environment type
      63             : !> \par History
      64             : !>      07.2018 initial create
      65             : !> \author JHU
      66             : ! **************************************************************************************************
      67             :    TYPE pwdft_environment_type
      68             :       TYPE(mp_para_env_type), POINTER                  :: para_env => NULL()
      69             :       TYPE(qs_subsys_type), POINTER                    :: qs_subsys => NULL()
      70             :       TYPE(section_vals_type), POINTER                 :: pwdft_input => NULL()
      71             :       TYPE(section_vals_type), POINTER                 :: force_env_input => NULL()
      72             :       TYPE(section_vals_type), POINTER                 :: xc_input => NULL()
      73             :       TYPE(pwdft_energy_type), POINTER                 :: energy => NULL()
      74             :       REAL(KIND=dp), DIMENSION(:, :), POINTER          :: forces => NULL()
      75             :       REAL(KIND=dp), DIMENSION(3, 3)                   :: stress = 0.0_dp
      76             : !     16 different functionals should be enough
      77             :       CHARACTER(len=80), DIMENSION(16)                 :: xc_func = ""
      78             : #if defined(__SIRIUS)
      79             :       TYPE(sirius_context_handler)                     :: sctx
      80             :       TYPE(sirius_ground_state_handler)                :: gs_handler
      81             :       TYPE(sirius_kpoint_set_handler)                  :: ks_handler
      82             : #else
      83             :       TYPE(C_PTR)                                      :: sctx = C_NULL_PTR
      84             :       TYPE(C_PTR)                                      :: gs_handler = C_NULL_PTR
      85             :       TYPE(C_PTR)                                      :: ks_handler = C_NULL_PTR
      86             : #endif
      87             : 
      88             :    END TYPE pwdft_environment_type
      89             : 
      90             : CONTAINS
      91             : 
      92             : ! **************************************************************************************************
      93             : !> \brief Releases the given pwdft environment (see doc/ReferenceCounting.html)
      94             : !> \param pwdft_env The pwdft environment to release
      95             : !> \par History
      96             : !>      07.2018 initial create
      97             : !> \author JHU
      98             : ! **************************************************************************************************
      99          14 :    SUBROUTINE pwdft_env_release(pwdft_env)
     100             : 
     101             :       TYPE(pwdft_environment_type), INTENT(INOUT)          :: pwdft_env
     102             : 
     103             : #if defined(__SIRIUS)
     104             : 
     105          14 :       CALL sirius_free_handler(pwdft_env%gs_handler)
     106          14 :       CALL sirius_free_handler(pwdft_env%ks_handler)
     107          14 :       CALL sirius_free_handler(pwdft_env%sctx)
     108             : 
     109          14 :       IF (ASSOCIATED(pwdft_env%qs_subsys)) THEN
     110          14 :          CALL qs_subsys_release(pwdft_env%qs_subsys)
     111          14 :          DEALLOCATE (pwdft_env%qs_subsys)
     112             :       END IF
     113          14 :       IF (ASSOCIATED(pwdft_env%energy)) THEN
     114          14 :          DEALLOCATE (pwdft_env%energy)
     115             :       END IF
     116          14 :       IF (ASSOCIATED(pwdft_env%forces)) THEN
     117          14 :          DEALLOCATE (pwdft_env%forces)
     118             :       END IF
     119             : #else
     120             :       MARK_USED(pwdft_env)
     121             : #endif
     122          14 :    END SUBROUTINE pwdft_env_release
     123             : 
     124             : ! **************************************************************************************************
     125             : !> \brief Returns various attributes of the pwdft environment
     126             : !> \param pwdft_env The enquired pwdft environment
     127             : !> \param pwdft_input ...
     128             : !> \param force_env_input ...
     129             : !> \param xc_input ...
     130             : !> \param cp_subsys ...
     131             : !> \param qs_subsys ...
     132             : !> \param para_env ...
     133             : !> \param energy ...
     134             : !> \param forces ...
     135             : !> \param stress ...
     136             : !> \param sctx ...
     137             : !> \param gs_handler ...
     138             : !> \param ks_handler ...
     139             : !> \par History
     140             : !>      07.2018 initial create
     141             : !> \author JHU
     142             : ! **************************************************************************************************
     143         456 :    SUBROUTINE pwdft_env_get(pwdft_env, pwdft_input, force_env_input, xc_input, &
     144             :                             cp_subsys, qs_subsys, para_env, energy, forces, stress, &
     145             :                             sctx, gs_handler, ks_handler)
     146             : 
     147             :       TYPE(pwdft_environment_type), INTENT(IN)           :: pwdft_env
     148             :       TYPE(section_vals_type), OPTIONAL, POINTER         :: pwdft_input, force_env_input, xc_input
     149             :       TYPE(cp_subsys_type), OPTIONAL, POINTER            :: cp_subsys
     150             :       TYPE(qs_subsys_type), OPTIONAL, POINTER            :: qs_subsys
     151             :       TYPE(mp_para_env_type), OPTIONAL, POINTER          :: para_env
     152             :       TYPE(pwdft_energy_type), OPTIONAL, POINTER         :: energy
     153             :       REAL(KIND=dp), DIMENSION(:, :), OPTIONAL, POINTER  :: forces
     154             :       REAL(KIND=dp), DIMENSION(3, 3), OPTIONAL           :: stress
     155             : #if defined(__SIRIUS)
     156             :       TYPE(sirius_context_handler), OPTIONAL             :: sctx
     157             :       TYPE(sirius_ground_state_handler), OPTIONAL        :: gs_handler
     158             :       TYPE(sirius_kpoint_set_handler), OPTIONAL          :: ks_handler
     159             : #else
     160             :       !work around because the contexts are typed.
     161             :       TYPE(C_PTR), OPTIONAL                              :: sctx
     162             :       TYPE(C_PTR), OPTIONAL                              :: gs_handler
     163             :       TYPE(C_PTR), OPTIONAL                              :: ks_handler
     164             : #endif
     165             : 
     166         456 :       IF (PRESENT(pwdft_input)) pwdft_input => pwdft_env%pwdft_input
     167         456 :       IF (PRESENT(force_env_input)) force_env_input => pwdft_env%force_env_input
     168         456 :       IF (PRESENT(xc_input)) xc_input => pwdft_env%xc_input
     169         456 :       IF (PRESENT(qs_subsys)) qs_subsys => pwdft_env%qs_subsys
     170         456 :       IF (PRESENT(cp_subsys)) THEN
     171          84 :          CALL qs_subsys_get(pwdft_env%qs_subsys, cp_subsys=cp_subsys)
     172             :       END IF
     173         456 :       IF (PRESENT(para_env)) para_env => pwdft_env%para_env
     174         456 :       IF (PRESENT(energy)) energy => pwdft_env%energy
     175         456 :       IF (PRESENT(forces)) forces => pwdft_env%forces
     176         456 :       IF (PRESENT(stress)) stress(1:3, 1:3) = pwdft_env%stress(1:3, 1:3)
     177             :       ! it will never be allocated if SIRIUS is not included during compilation
     178         456 :       IF (PRESENT(sctx)) sctx = pwdft_env%sctx
     179         456 :       IF (PRESENT(gs_handler)) gs_handler = pwdft_env%gs_handler
     180         456 :       IF (PRESENT(ks_handler)) ks_handler = pwdft_env%ks_handler
     181         456 :    END SUBROUTINE pwdft_env_get
     182             : 
     183             : ! **************************************************************************************************
     184             : !> \brief Sets various attributes of the pwdft environment
     185             : !> \param pwdft_env The enquired pwdft environment
     186             : !> \param pwdft_input ...
     187             : !> \param force_env_input ...
     188             : !> \param xc_input ...
     189             : !> \param qs_subsys ...
     190             : !> \param cp_subsys ...
     191             : !> \param para_env ...
     192             : !> \param energy ...
     193             : !> \param forces ...
     194             : !> \param stress ...
     195             : !> \param sctx ...
     196             : !> \param gs_handler ...
     197             : !> \param ks_handler ...
     198             : !> \par History
     199             : !>      07.2018 initial create
     200             : !> \author JHU
     201             : !> \note
     202             : !>   For possible missing arguments see the attributes of pwdft_environment_type
     203             : ! **************************************************************************************************
     204          70 :    SUBROUTINE pwdft_env_set(pwdft_env, pwdft_input, force_env_input, xc_input, &
     205             :                             qs_subsys, cp_subsys, para_env, energy, forces, stress, &
     206             :                             sctx, gs_handler, ks_handler)
     207             : 
     208             :       TYPE(pwdft_environment_type), INTENT(INOUT)        :: pwdft_env
     209             :       TYPE(section_vals_type), OPTIONAL, POINTER         :: pwdft_input, force_env_input, xc_input
     210             :       TYPE(qs_subsys_type), OPTIONAL, POINTER            :: qs_subsys
     211             :       TYPE(cp_subsys_type), OPTIONAL, POINTER            :: cp_subsys
     212             :       TYPE(mp_para_env_type), OPTIONAL, POINTER          :: para_env
     213             :       TYPE(pwdft_energy_type), OPTIONAL, POINTER         :: energy
     214             :       REAL(KIND=dp), DIMENSION(:, :), OPTIONAL, POINTER  :: forces
     215             :       REAL(KIND=dp), DIMENSION(3, 3), OPTIONAL           :: stress
     216             : #if defined(__SIRIUS)
     217             :       TYPE(sirius_context_handler), OPTIONAL             :: sctx
     218             :       TYPE(sirius_ground_state_handler), OPTIONAL        :: gs_handler
     219             :       TYPE(sirius_kpoint_set_handler), OPTIONAL          :: ks_handler
     220             : #else
     221             : !work around because the contexts are typed.
     222             :       TYPE(C_PTR), OPTIONAL                              :: sctx
     223             :       TYPE(C_PTR), OPTIONAL                              :: gs_handler
     224             :       TYPE(C_PTR), OPTIONAL                              :: ks_handler
     225             : #endif
     226             : 
     227          70 :       IF (PRESENT(para_env)) pwdft_env%para_env => para_env
     228          70 :       IF (PRESENT(pwdft_input)) pwdft_env%pwdft_input => pwdft_input
     229          70 :       IF (PRESENT(force_env_input)) pwdft_env%force_env_input => force_env_input
     230          70 :       IF (PRESENT(xc_input)) pwdft_env%xc_input => xc_input
     231             : 
     232          70 :       IF (PRESENT(qs_subsys)) THEN
     233          14 :          IF (ASSOCIATED(pwdft_env%qs_subsys)) THEN
     234           0 :          IF (.NOT. ASSOCIATED(pwdft_env%qs_subsys, qs_subsys)) THEN
     235           0 :             CALL qs_subsys_release(pwdft_env%qs_subsys)
     236           0 :             DEALLOCATE (pwdft_env%qs_subsys)
     237             :          END IF
     238             :          END IF
     239          14 :          pwdft_env%qs_subsys => qs_subsys
     240             :       END IF
     241          70 :       IF (PRESENT(cp_subsys)) THEN
     242           0 :          CALL qs_subsys_set(pwdft_env%qs_subsys, cp_subsys=cp_subsys)
     243             :       END IF
     244             : 
     245          70 :       IF (PRESENT(energy)) pwdft_env%energy => energy
     246          70 :       IF (PRESENT(forces)) pwdft_env%forces => forces
     247          70 :       IF (PRESENT(stress)) pwdft_env%stress(1:3, 1:3) = stress(1:3, 1:3)
     248          70 :       IF (PRESENT(sctx)) pwdft_env%sctx = sctx
     249          70 :       IF (PRESENT(gs_handler)) pwdft_env%gs_handler = gs_handler
     250          70 :       IF (PRESENT(ks_handler)) pwdft_env%ks_handler = ks_handler
     251          70 :    END SUBROUTINE pwdft_env_set
     252             : 
     253             : ! **************************************************************************************************
     254             : !> \brief Reinitializes the pwdft environment
     255             : !> \param pwdft_env The pwdft environment to be reinitialized
     256             : !> \par History
     257             : !>      07.2018 initial create
     258             : !> \author JHU
     259             : ! **************************************************************************************************
     260          14 :    SUBROUTINE pwdft_env_clear(pwdft_env)
     261             : 
     262             :       TYPE(pwdft_environment_type), INTENT(INOUT)        :: pwdft_env
     263             : 
     264             : !   ------------------------------------------------------------------------
     265             : 
     266          14 :       NULLIFY (pwdft_env%para_env)
     267          14 :       NULLIFY (pwdft_env%pwdft_input)
     268          14 :       NULLIFY (pwdft_env%force_env_input)
     269          14 :       IF (ASSOCIATED(pwdft_env%qs_subsys)) THEN
     270           0 :          CALL qs_subsys_release(pwdft_env%qs_subsys)
     271           0 :          DEALLOCATE (pwdft_env%qs_subsys)
     272             :       END IF
     273          14 :       IF (ASSOCIATED(pwdft_env%energy)) THEN
     274           0 :          DEALLOCATE (pwdft_env%energy)
     275             :       END IF
     276          14 :       IF (ASSOCIATED(pwdft_env%forces)) THEN
     277           0 :          DEALLOCATE (pwdft_env%forces)
     278             :          NULLIFY (pwdft_env%forces)
     279             :       END IF
     280         182 :       pwdft_env%stress = 0.0_dp
     281             : 
     282          14 :    END SUBROUTINE pwdft_env_clear
     283             : 
     284             : ! **************************************************************************************************
     285             : !> \brief Creates the pwdft environment
     286             : !> \param pwdft_env The pwdft environment to be created
     287             : !> \par History
     288             : !>      07.2018 initial create
     289             : !> \author JHU
     290             : ! **************************************************************************************************
     291         420 :    SUBROUTINE pwdft_env_create(pwdft_env)
     292             : 
     293             :       TYPE(pwdft_environment_type), INTENT(OUT)          :: pwdft_env
     294             : 
     295          14 :       CALL pwdft_env_clear(pwdft_env)
     296             : 
     297          14 :    END SUBROUTINE pwdft_env_create
     298             : 
     299           0 : END MODULE pwdft_environment_types