Line data    Source code

       1              : !--------------------------------------------------------------------------------------------------!
       2              : !   CP2K: A general program to perform molecular dynamics simulations                              !
       3              : !   Copyright 2000-2025 CP2K developers group <https://cp2k.org>                                   !
       4              : !                                                                                                  !
       5              : !   SPDX-License-Identifier: GPL-2.0-or-later                                                      !
       6              : !--------------------------------------------------------------------------------------------------!
       7              : 
       8              : ! **************************************************************************************************
       9              : !> \brief Types and set/get functions for auxiliary density matrix methods
      10              : !> \par History
      11              : !>      11.2014 created [Ole Schuett]
      12              : !> \author Ole Schuett
      13              : ! **************************************************************************************************
      14              : MODULE admm_dm_types
      15              :    USE cp_control_types,                ONLY: admm_control_type
      16              :    USE cp_dbcsr_api,                    ONLY: dbcsr_release,&
      17              :                                               dbcsr_type
      18              :    USE input_constants,                 ONLY: do_admm_basis_projection,&
      19              :                                               do_admm_purify_mcweeny
      20              :    USE kinds,                           ONLY: dp
      21              : #include "./base/base_uses.f90"
      22              : 
      23              :    IMPLICIT NONE
      24              :    PRIVATE
      25              : 
      26              :    PUBLIC :: admm_dm_type, mcweeny_history_type
      27              :    PUBLIC :: admm_dm_create, admm_dm_release
      28              : 
      29              :    CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'admm_dm_types'
      30              : 
      31              :    TYPE mcweeny_history_type
      32              :       TYPE(dbcsr_type)                        :: m
      33              :       INTEGER                                    :: count = -1
      34              :       TYPE(mcweeny_history_type), POINTER        :: next => Null()
      35              :    END TYPE mcweeny_history_type
      36              : 
      37              :    TYPE mcweeny_history_p_type
      38              :       TYPE(mcweeny_history_type), POINTER        :: p => Null()
      39              :    END TYPE mcweeny_history_p_type
      40              : 
      41              :    TYPE admm_dm_type
      42              :       LOGICAL                                  :: purify = .FALSE.
      43              :       INTEGER                                  :: method = -1
      44              :       TYPE(dbcsr_type), POINTER             :: matrix_a => Null()
      45              :       REAL(KIND=dp)                            :: eps_filter = 1e-20_dp
      46              :       INTEGER                                  :: mcweeny_max_steps = 100
      47              :       INTEGER, DIMENSION(:, :), POINTER         :: block_map => Null()
      48              :       TYPE(mcweeny_history_p_type), &
      49              :          DIMENSION(:), POINTER                  :: mcweeny_history => Null()
      50              :    END TYPE
      51              : 
      52              : CONTAINS
      53              : 
      54              : ! **************************************************************************************************
      55              : !> \brief Create a new admm_dm type
      56              : !> \param admm_dm ...
      57              : !> \param admm_control ...
      58              : !> \param nspins ...
      59              : !> \param natoms ...
      60              : !> \author Ole Schuett
      61              : ! **************************************************************************************************
      62           14 :    SUBROUTINE admm_dm_create(admm_dm, admm_control, nspins, natoms)
      63              :       TYPE(admm_dm_type), POINTER                        :: admm_dm
      64              :       TYPE(admm_control_type), POINTER                   :: admm_control
      65              :       INTEGER, INTENT(IN)                                :: nspins, natoms
      66              : 
      67              :       INTEGER                                            :: i, iatom, iblock, j, jatom
      68              : 
      69           14 :       ALLOCATE (admm_dm)
      70              :       ! copy settings from admm_control
      71           14 :       admm_dm%purify = (admm_control%purification_method == do_admm_purify_mcweeny)
      72           14 :       admm_dm%method = admm_control%method
      73           14 :       admm_dm%eps_filter = admm_control%eps_filter
      74              : 
      75           64 :       ALLOCATE (admm_dm%mcweeny_history(nspins))
      76              : 
      77           14 :       IF (admm_dm%method /= do_admm_basis_projection) THEN
      78              :          ! create block map
      79           16 :          ALLOCATE (admm_dm%block_map(natoms, natoms))
      80          100 :          admm_dm%block_map(:, :) = 0
      81           12 :          DO iblock = 1, SIZE(admm_control%blocks)
      82           28 :             DO i = 1, SIZE(admm_control%blocks(iblock)%list)
      83           16 :                iatom = admm_control%blocks(iblock)%list(i)
      84           64 :                DO j = 1, SIZE(admm_control%blocks(iblock)%list)
      85           40 :                   jatom = admm_control%blocks(iblock)%list(j)
      86           56 :                   admm_dm%block_map(iatom, jatom) = 1
      87              :                END DO
      88              :             END DO
      89              :          END DO
      90              :       END IF
      91           14 :    END SUBROUTINE admm_dm_create
      92              : 
      93              : ! **************************************************************************************************
      94              : !> \brief Release a admm_dm type
      95              : !> \param admm_dm ...
      96              : !> \author Ole Schuett
      97              : ! **************************************************************************************************
      98           14 :    SUBROUTINE admm_dm_release(admm_dm)
      99              :       TYPE(admm_dm_type), POINTER                        :: admm_dm
     100              : 
     101           14 :       IF (.NOT. ASSOCIATED(admm_dm)) RETURN
     102              : 
     103           14 :       IF (ASSOCIATED(admm_dm%matrix_a)) THEN
     104           10 :          CALL dbcsr_release(admm_dm%matrix_a)
     105           10 :          DEALLOCATE (admm_dm%matrix_a)
     106              :       END IF
     107              : 
     108           14 :       IF (ASSOCIATED(admm_dm%block_map)) &
     109            4 :          DEALLOCATE (admm_dm%block_map)
     110              : 
     111           14 :       DEALLOCATE (admm_dm%mcweeny_history)
     112           14 :       DEALLOCATE (admm_dm)
     113              : 
     114              :    END SUBROUTINE admm_dm_release
     115              : 
     116            0 : END MODULE admm_dm_types
     117              :