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             :       LOGICAL                                          :: ignore_convergence_failure = .FALSE.
      77             : !     16 different functionals should be enough
      78             :       CHARACTER(len=80), DIMENSION(16)                 :: xc_func = ""
      79             : #if defined(__SIRIUS)
      80             :       TYPE(sirius_context_handler)                     :: sctx
      81             :       TYPE(sirius_ground_state_handler)                :: gs_handler
      82             :       TYPE(sirius_kpoint_set_handler)                  :: ks_handler
      83             : #else
      84             :       TYPE(C_PTR)                                      :: sctx = C_NULL_PTR
      85             :       TYPE(C_PTR)                                      :: gs_handler = C_NULL_PTR
      86             :       TYPE(C_PTR)                                      :: ks_handler = C_NULL_PTR
      87             : #endif
      88             : 
      89             :    END TYPE pwdft_environment_type
      90             : 
      91             : CONTAINS
      92             : 
      93             : ! **************************************************************************************************
      94             : !> \brief Releases the given pwdft environment
      95             : !> \param pwdft_env The pwdft environment to release
      96             : !> \par History
      97             : !>      07.2018 initial create
      98             : !> \author JHU
      99             : ! **************************************************************************************************
     100          16 :    SUBROUTINE pwdft_env_release(pwdft_env)
     101             : 
     102             :       TYPE(pwdft_environment_type), INTENT(INOUT)          :: pwdft_env
     103             : 
     104             : #if defined(__SIRIUS)
     105             : 
     106          16 :       CALL sirius_free_handler(pwdft_env%gs_handler)
     107          16 :       CALL sirius_free_handler(pwdft_env%ks_handler)
     108          16 :       CALL sirius_free_handler(pwdft_env%sctx)
     109             : 
     110          16 :       IF (ASSOCIATED(pwdft_env%qs_subsys)) THEN
     111          16 :          CALL qs_subsys_release(pwdft_env%qs_subsys)
     112          16 :          DEALLOCATE (pwdft_env%qs_subsys)
     113             :       END IF
     114          16 :       IF (ASSOCIATED(pwdft_env%energy)) THEN
     115          16 :          DEALLOCATE (pwdft_env%energy)
     116             :       END IF
     117          16 :       IF (ASSOCIATED(pwdft_env%forces)) THEN
     118          16 :          DEALLOCATE (pwdft_env%forces)
     119             :       END IF
     120             : #else
     121             :       MARK_USED(pwdft_env)
     122             : #endif
     123          16 :    END SUBROUTINE pwdft_env_release
     124             : 
     125             : ! **************************************************************************************************
     126             : !> \brief Returns various attributes of the pwdft environment
     127             : !> \param pwdft_env The enquired pwdft environment
     128             : !> \param pwdft_input ...
     129             : !> \param force_env_input ...
     130             : !> \param xc_input ...
     131             : !> \param cp_subsys ...
     132             : !> \param qs_subsys ...
     133             : !> \param para_env ...
     134             : !> \param energy ...
     135             : !> \param forces ...
     136             : !> \param stress ...
     137             : !> \param sctx ...
     138             : !> \param gs_handler ...
     139             : !> \param ks_handler ...
     140             : !> \par History
     141             : !>      07.2018 initial create
     142             : !> \author JHU
     143             : ! **************************************************************************************************
     144         522 :    SUBROUTINE pwdft_env_get(pwdft_env, pwdft_input, force_env_input, xc_input, &
     145             :                             cp_subsys, qs_subsys, para_env, energy, forces, stress, &
     146             :                             sctx, gs_handler, ks_handler)
     147             : 
     148             :       TYPE(pwdft_environment_type), INTENT(IN)           :: pwdft_env
     149             :       TYPE(section_vals_type), OPTIONAL, POINTER         :: pwdft_input, force_env_input, xc_input
     150             :       TYPE(cp_subsys_type), OPTIONAL, POINTER            :: cp_subsys
     151             :       TYPE(qs_subsys_type), OPTIONAL, POINTER            :: qs_subsys
     152             :       TYPE(mp_para_env_type), OPTIONAL, POINTER          :: para_env
     153             :       TYPE(pwdft_energy_type), OPTIONAL, POINTER         :: energy
     154             :       REAL(KIND=dp), DIMENSION(:, :), OPTIONAL, POINTER  :: forces
     155             :       REAL(KIND=dp), DIMENSION(3, 3), OPTIONAL           :: stress
     156             : #if defined(__SIRIUS)
     157             :       TYPE(sirius_context_handler), OPTIONAL             :: sctx
     158             :       TYPE(sirius_ground_state_handler), OPTIONAL        :: gs_handler
     159             :       TYPE(sirius_kpoint_set_handler), OPTIONAL          :: ks_handler
     160             : #else
     161             :       !work around because the contexts are typed.
     162             :       TYPE(C_PTR), OPTIONAL                              :: sctx
     163             :       TYPE(C_PTR), OPTIONAL                              :: gs_handler
     164             :       TYPE(C_PTR), OPTIONAL                              :: ks_handler
     165             : #endif
     166             : 
     167         522 :       IF (PRESENT(pwdft_input)) pwdft_input => pwdft_env%pwdft_input
     168         522 :       IF (PRESENT(force_env_input)) force_env_input => pwdft_env%force_env_input
     169         522 :       IF (PRESENT(xc_input)) xc_input => pwdft_env%xc_input
     170         522 :       IF (PRESENT(qs_subsys)) qs_subsys => pwdft_env%qs_subsys
     171         522 :       IF (PRESENT(cp_subsys)) THEN
     172          96 :          CALL qs_subsys_get(pwdft_env%qs_subsys, cp_subsys=cp_subsys)
     173             :       END IF
     174         522 :       IF (PRESENT(para_env)) para_env => pwdft_env%para_env
     175         522 :       IF (PRESENT(energy)) energy => pwdft_env%energy
     176         522 :       IF (PRESENT(forces)) forces => pwdft_env%forces
     177         522 :       IF (PRESENT(stress)) stress(1:3, 1:3) = pwdft_env%stress(1:3, 1:3)
     178             :       ! it will never be allocated if SIRIUS is not included during compilation
     179         522 :       IF (PRESENT(sctx)) sctx = pwdft_env%sctx
     180         522 :       IF (PRESENT(gs_handler)) gs_handler = pwdft_env%gs_handler
     181         522 :       IF (PRESENT(ks_handler)) ks_handler = pwdft_env%ks_handler
     182         522 :    END SUBROUTINE pwdft_env_get
     183             : 
     184             : ! **************************************************************************************************
     185             : !> \brief Sets various attributes of the pwdft environment
     186             : !> \param pwdft_env The enquired pwdft environment
     187             : !> \param pwdft_input ...
     188             : !> \param force_env_input ...
     189             : !> \param xc_input ...
     190             : !> \param qs_subsys ...
     191             : !> \param cp_subsys ...
     192             : !> \param para_env ...
     193             : !> \param energy ...
     194             : !> \param forces ...
     195             : !> \param stress ...
     196             : !> \param sctx ...
     197             : !> \param gs_handler ...
     198             : !> \param ks_handler ...
     199             : !> \par History
     200             : !>      07.2018 initial create
     201             : !> \author JHU
     202             : !> \note
     203             : !>   For possible missing arguments see the attributes of pwdft_environment_type
     204             : ! **************************************************************************************************
     205          80 :    SUBROUTINE pwdft_env_set(pwdft_env, pwdft_input, force_env_input, xc_input, &
     206             :                             qs_subsys, cp_subsys, para_env, energy, forces, stress, &
     207             :                             sctx, gs_handler, ks_handler)
     208             : 
     209             :       TYPE(pwdft_environment_type), INTENT(INOUT)        :: pwdft_env
     210             :       TYPE(section_vals_type), OPTIONAL, POINTER         :: pwdft_input, force_env_input, xc_input
     211             :       TYPE(qs_subsys_type), OPTIONAL, POINTER            :: qs_subsys
     212             :       TYPE(cp_subsys_type), OPTIONAL, POINTER            :: cp_subsys
     213             :       TYPE(mp_para_env_type), OPTIONAL, POINTER          :: para_env
     214             :       TYPE(pwdft_energy_type), OPTIONAL, POINTER         :: energy
     215             :       REAL(KIND=dp), DIMENSION(:, :), OPTIONAL, POINTER  :: forces
     216             :       REAL(KIND=dp), DIMENSION(3, 3), OPTIONAL           :: stress
     217             : #if defined(__SIRIUS)
     218             :       TYPE(sirius_context_handler), OPTIONAL             :: sctx
     219             :       TYPE(sirius_ground_state_handler), OPTIONAL        :: gs_handler
     220             :       TYPE(sirius_kpoint_set_handler), OPTIONAL          :: ks_handler
     221             : #else
     222             : !work around because the contexts are typed.
     223             :       TYPE(C_PTR), OPTIONAL                              :: sctx
     224             :       TYPE(C_PTR), OPTIONAL                              :: gs_handler
     225             :       TYPE(C_PTR), OPTIONAL                              :: ks_handler
     226             : #endif
     227             : 
     228          80 :       IF (PRESENT(para_env)) pwdft_env%para_env => para_env
     229          80 :       IF (PRESENT(pwdft_input)) pwdft_env%pwdft_input => pwdft_input
     230          80 :       IF (PRESENT(force_env_input)) pwdft_env%force_env_input => force_env_input
     231          80 :       IF (PRESENT(xc_input)) pwdft_env%xc_input => xc_input
     232             : 
     233          80 :       IF (PRESENT(qs_subsys)) THEN
     234          16 :          IF (ASSOCIATED(pwdft_env%qs_subsys)) THEN
     235           0 :          IF (.NOT. ASSOCIATED(pwdft_env%qs_subsys, qs_subsys)) THEN
     236           0 :             CALL qs_subsys_release(pwdft_env%qs_subsys)
     237           0 :             DEALLOCATE (pwdft_env%qs_subsys)
     238             :          END IF
     239             :          END IF
     240          16 :          pwdft_env%qs_subsys => qs_subsys
     241             :       END IF
     242          80 :       IF (PRESENT(cp_subsys)) THEN
     243           0 :          CALL qs_subsys_set(pwdft_env%qs_subsys, cp_subsys=cp_subsys)
     244             :       END IF
     245             : 
     246          80 :       IF (PRESENT(energy)) pwdft_env%energy => energy
     247          80 :       IF (PRESENT(forces)) pwdft_env%forces => forces
     248          80 :       IF (PRESENT(stress)) pwdft_env%stress(1:3, 1:3) = stress(1:3, 1:3)
     249          80 :       IF (PRESENT(sctx)) pwdft_env%sctx = sctx
     250          80 :       IF (PRESENT(gs_handler)) pwdft_env%gs_handler = gs_handler
     251          80 :       IF (PRESENT(ks_handler)) pwdft_env%ks_handler = ks_handler
     252          80 :    END SUBROUTINE pwdft_env_set
     253             : 
     254             : ! **************************************************************************************************
     255             : !> \brief Reinitializes the pwdft environment
     256             : !> \param pwdft_env The pwdft environment to be reinitialized
     257             : !> \par History
     258             : !>      07.2018 initial create
     259             : !> \author JHU
     260             : ! **************************************************************************************************
     261          16 :    SUBROUTINE pwdft_env_clear(pwdft_env)
     262             : 
     263             :       TYPE(pwdft_environment_type), INTENT(INOUT)        :: pwdft_env
     264             : 
     265             : !   ------------------------------------------------------------------------
     266             : 
     267          16 :       NULLIFY (pwdft_env%para_env)
     268          16 :       NULLIFY (pwdft_env%pwdft_input)
     269          16 :       NULLIFY (pwdft_env%force_env_input)
     270          16 :       IF (ASSOCIATED(pwdft_env%qs_subsys)) THEN
     271           0 :          CALL qs_subsys_release(pwdft_env%qs_subsys)
     272           0 :          DEALLOCATE (pwdft_env%qs_subsys)
     273             :       END IF
     274          16 :       IF (ASSOCIATED(pwdft_env%energy)) THEN
     275           0 :          DEALLOCATE (pwdft_env%energy)
     276             :       END IF
     277          16 :       IF (ASSOCIATED(pwdft_env%forces)) THEN
     278           0 :          DEALLOCATE (pwdft_env%forces)
     279             :          NULLIFY (pwdft_env%forces)
     280             :       END IF
     281         208 :       pwdft_env%stress = 0.0_dp
     282             : 
     283          16 :    END SUBROUTINE pwdft_env_clear
     284             : 
     285             : ! **************************************************************************************************
     286             : !> \brief Creates the pwdft environment
     287             : !> \param pwdft_env The pwdft environment to be created
     288             : !> \par History
     289             : !>      07.2018 initial create
     290             : !> \author JHU
     291             : ! **************************************************************************************************
     292         464 :    SUBROUTINE pwdft_env_create(pwdft_env)
     293             : 
     294             :       TYPE(pwdft_environment_type), INTENT(OUT)          :: pwdft_env
     295             : 
     296          16 :       CALL pwdft_env_clear(pwdft_env)
     297             : 
     298          16 :    END SUBROUTINE pwdft_env_create
     299             : 
     300           0 : END MODULE pwdft_environment_types