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 interpolate the wavefunctions to speed up the convergence when
      10             : !>      doing MD
      11             : !> \par History
      12             : !>      12.2002 created [fawzi]
      13             : !>      02.2005 wf_mol added [MI]
      14             : !> \author fawzi
      15             : ! **************************************************************************************************
      16             : MODULE qs_wf_history_types
      17             :    USE cp_dbcsr_operations,             ONLY: dbcsr_deallocate_matrix_set
      18             :    USE cp_fm_types,                     ONLY: cp_fm_release,&
      19             :                                               cp_fm_type
      20             :    USE dbcsr_api,                       ONLY: dbcsr_deallocate_matrix,&
      21             :                                               dbcsr_p_type,&
      22             :                                               dbcsr_type
      23             :    USE kinds,                           ONLY: dp
      24             :    USE pw_types,                        ONLY: pw_c1d_gs_type,&
      25             :                                               pw_r3d_rs_type
      26             :    USE qs_rho_types,                    ONLY: qs_rho_release,&
      27             :                                               qs_rho_type
      28             : #include "./base/base_uses.f90"
      29             : 
      30             :    IMPLICIT NONE
      31             :    PRIVATE
      32             : 
      33             :    LOGICAL, PRIVATE, PARAMETER :: debug_this_module = .TRUE.
      34             :    CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qs_wf_history_types'
      35             : 
      36             :    PUBLIC :: qs_wf_snapshot_type, &
      37             :              qs_wf_history_type, qs_wf_history_p_type
      38             :    PUBLIC :: wfi_retain, wfi_release, wfi_get_snapshot
      39             : 
      40             : ! **************************************************************************************************
      41             : !> \brief represent a past snapshot of the wavefunction.
      42             : !>      some elements might not be associated (to spare memory)
      43             : !>      depending on how the snapshot was taken
      44             : !> \param wf the wavefunctions
      45             : !> \param rho_r the density in r space
      46             : !> \param rho_g the density in g space
      47             : !> \param rho_ao the density in ao space
      48             : !> \param overlap the overlap matrix
      49             : !> \param rho_frozen the frozen density structure
      50             : !> \param dt the time of the snapshot (wrf to te previous snapshot!)
      51             : !> \note
      52             : !>      keep track also of occupation numbers and energies?
      53             : !> \par History
      54             : !>      02.2003 created [fawzi]
      55             : !>      02.2005 wf_mol added [MI]
      56             : !> \author fawzi
      57             : ! **************************************************************************************************
      58             :    TYPE qs_wf_snapshot_type
      59             :       TYPE(cp_fm_type), DIMENSION(:), POINTER :: wf
      60             :       TYPE(pw_r3d_rs_type), DIMENSION(:), POINTER :: rho_r
      61             :       TYPE(pw_c1d_gs_type), DIMENSION(:), POINTER :: rho_g
      62             :       TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: rho_ao
      63             :       TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: rho_ao_kp
      64             :       TYPE(dbcsr_type), POINTER :: overlap
      65             :       TYPE(qs_rho_type), POINTER :: rho_frozen
      66             :       REAL(KIND=dp) :: dt
      67             :    END TYPE qs_wf_snapshot_type
      68             : 
      69             : ! **************************************************************************************************
      70             : !> \brief pointer to a snapshot
      71             : !> \param snapshot the pointer to the snapshot
      72             : !> \par History
      73             : !>      02.2003 created [fawzi]
      74             : !> \author fawzi
      75             : ! **************************************************************************************************
      76             :    TYPE qs_wf_snapshot_p_type
      77             :       TYPE(qs_wf_snapshot_type), POINTER :: snapshot
      78             :    END TYPE qs_wf_snapshot_p_type
      79             : 
      80             : ! **************************************************************************************************
      81             : !> \brief keeps track of the previous wavefunctions and can extrapolate them
      82             : !>      for the next step of md
      83             : !> \param ref_cont reference count (see doc/ReferenceCounting.html)
      84             : !> \param memory_depth how many snapshots should be stored
      85             : !> \param last_state_index index of the latest snapshot
      86             : !> \param past_states array with the past states (index starts at
      87             : !>        last_state_index)
      88             : !> \param interpolation_method_nr the tag of the method used to
      89             : !>        extrapolate the new start state for qs
      90             : !> \param snapshot_count number of snapshot taken so far (cumulative,
      91             : !>        can be bigger than the history depth)
      92             : !> \note
      93             : !>      use a linked list for the past states ?
      94             : !> \par History
      95             : !>      02.2003 created [fawzi]
      96             : !> \author fawzi
      97             : ! **************************************************************************************************
      98             :    TYPE qs_wf_history_type
      99             :       INTEGER :: ref_count, memory_depth, last_state_index, &
     100             :                  interpolation_method_nr, snapshot_count
     101             :       LOGICAL :: store_wf, store_rho_r, store_rho_g, store_rho_ao, store_rho_ao_kp, &
     102             :                  store_overlap, store_frozen_density
     103             :       TYPE(qs_wf_snapshot_p_type), DIMENSION(:), POINTER :: past_states
     104             :    END TYPE qs_wf_history_type
     105             : 
     106             : ! **************************************************************************************************
     107             : !> \brief to create arrays of pointers to qs_wf_history_type
     108             : !> \param wf_hist the pointer to the wf history
     109             : !> \author fawzi
     110             : ! **************************************************************************************************
     111             :    TYPE qs_wf_history_p_type
     112             :       TYPE(qs_wf_history_type), POINTER :: wf_history
     113             :    END TYPE qs_wf_history_p_type
     114             : 
     115             : CONTAINS
     116             : 
     117             : ! **************************************************************************************************
     118             : !> \brief releases a snapshot of a wavefunction (see doc/ReferenceCounting.html)
     119             : !> \param snapshot the snapshot to release
     120             : !> \par History
     121             : !>      02.2003 created [fawzi]
     122             : !>      02.2005 wf_mol added [MI]
     123             : !> \author fawzi
     124             : ! **************************************************************************************************
     125        9350 :    SUBROUTINE wfs_release(snapshot)
     126             :       TYPE(qs_wf_snapshot_type), INTENT(INOUT)           :: snapshot
     127             : 
     128        9350 :       CALL cp_fm_release(snapshot%wf)
     129             :       ! snapshot%rho_r & snapshot%rho_g is deallocated in wfs_update
     130             :       ! of qs_wf_history_methods, in case you wonder about it.
     131        9350 :       IF (ASSOCIATED(snapshot%rho_ao)) THEN
     132          68 :          CALL dbcsr_deallocate_matrix_set(snapshot%rho_ao)
     133             :       END IF
     134        9350 :       IF (ASSOCIATED(snapshot%rho_ao_kp)) THEN
     135           6 :          CALL dbcsr_deallocate_matrix_set(snapshot%rho_ao_kp)
     136             :       END IF
     137        9350 :       IF (ASSOCIATED(snapshot%overlap)) THEN
     138        8248 :          CALL dbcsr_deallocate_matrix(snapshot%overlap)
     139             :       END IF
     140        9350 :       IF (ASSOCIATED(snapshot%rho_frozen)) THEN
     141           4 :          CALL qs_rho_release(snapshot%rho_frozen)
     142           4 :          DEALLOCATE (snapshot%rho_frozen)
     143             :       END IF
     144             : 
     145        9350 :    END SUBROUTINE wfs_release
     146             : 
     147             : ! **************************************************************************************************
     148             : !> \brief retains a wf history (see doc/ReferenceCounting.html)
     149             : !> \param wf_history the wf_history to retain
     150             : !> \par History
     151             : !>      02.2003 created [fawzi]
     152             : !> \author fawzi
     153             : ! **************************************************************************************************
     154        6952 :    SUBROUTINE wfi_retain(wf_history)
     155             :       TYPE(qs_wf_history_type), POINTER                  :: wf_history
     156             : 
     157        6952 :       CPASSERT(ASSOCIATED(wf_history))
     158        6952 :       wf_history%ref_count = wf_history%ref_count + 1
     159             : 
     160        6952 :    END SUBROUTINE wfi_retain
     161             : 
     162             : ! **************************************************************************************************
     163             : !> \brief releases a wf_history of a wavefunction
     164             : !>      (see doc/ReferenceCounting.html)
     165             : !> \param wf_history the wf_history to release
     166             : !> \par History
     167             : !>      02.2003 created [fawzi]
     168             : !> \author fawzi
     169             : ! **************************************************************************************************
     170       20081 :    SUBROUTINE wfi_release(wf_history)
     171             :       TYPE(qs_wf_history_type), POINTER                  :: wf_history
     172             : 
     173             :       INTEGER                                            :: i
     174             : 
     175       20081 :       IF (ASSOCIATED(wf_history)) THEN
     176       13508 :          CPASSERT(wf_history%ref_count > 0)
     177       13508 :          wf_history%ref_count = wf_history%ref_count - 1
     178       13508 :          IF (wf_history%ref_count == 0) THEN
     179        6556 :             IF (ASSOCIATED(wf_history%past_states)) THEN
     180       37379 :                DO i = 1, SIZE(wf_history%past_states)
     181       37379 :                   IF (ASSOCIATED(wf_history%past_states(i)%snapshot)) THEN
     182        9350 :                      CALL wfs_release(wf_history%past_states(i)%snapshot)
     183        9350 :                      DEALLOCATE (wf_history%past_states(i)%snapshot)
     184             :                   END IF
     185             :                END DO
     186        6556 :                DEALLOCATE (wf_history%past_states)
     187             :             END IF
     188        6556 :             DEALLOCATE (wf_history)
     189             :          END IF
     190             :       END IF
     191       20081 :       NULLIFY (wf_history)
     192       20081 :    END SUBROUTINE wfi_release
     193             : 
     194             : ! **************************************************************************************************
     195             : !> \brief returns a snapshot, the first being the latest snapshot
     196             : !> \param wf_history the plage where to get the snapshot
     197             : !> \param wf_index the index of the snapshot you want
     198             : !> \return ...
     199             : !> \par History
     200             : !>      12.2002 created [fawzi]
     201             : !> \author fawzi
     202             : ! **************************************************************************************************
     203       42535 :    FUNCTION wfi_get_snapshot(wf_history, wf_index) RESULT(res)
     204             :       TYPE(qs_wf_history_type), POINTER                  :: wf_history
     205             :       INTEGER, INTENT(in)                                :: wf_index
     206             :       TYPE(qs_wf_snapshot_type), POINTER                 :: res
     207             : 
     208       42535 :       NULLIFY (res)
     209             : 
     210       42535 :       CPASSERT(ASSOCIATED(wf_history))
     211       42535 :       CPASSERT(ASSOCIATED(wf_history%past_states))
     212       42535 :       IF (wf_index > wf_history%memory_depth .OR. wf_index > wf_history%snapshot_count) THEN
     213           0 :          CPABORT("")
     214             :       END IF
     215             :       res => wf_history%past_states( &
     216             :              MODULO(wf_history%snapshot_count + 1 - wf_index, &
     217       42535 :                     wf_history%memory_depth) + 1)%snapshot
     218       42535 :    END FUNCTION wfi_get_snapshot
     219             : 
     220           0 : END MODULE qs_wf_history_types