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 module that contains the algorithms to perform an itrative
      10             : !>         diagonalization by the block-Davidson approach
      11             : !>         P. Blaha, et al J. Comp. Physics, 229, (2010), 453-460
      12             : !>         \Iterative diagonalization in augmented plane wave based
      13             : !>              methods in electronic structure calculations\
      14             : !> \par History
      15             : !>      05.2011 created [MI]
      16             : !> \author MI
      17             : ! **************************************************************************************************
      18             : MODULE qs_block_davidson_types
      19             : 
      20             :    USE cp_fm_struct,                    ONLY: cp_fm_struct_create,&
      21             :                                               cp_fm_struct_release,&
      22             :                                               cp_fm_struct_type
      23             :    USE cp_fm_types,                     ONLY: cp_fm_create,&
      24             :                                               cp_fm_release,&
      25             :                                               cp_fm_type
      26             :    USE input_section_types,             ONLY: section_vals_type,&
      27             :                                               section_vals_val_get
      28             :    USE kinds,                           ONLY: dp
      29             : #include "./base/base_uses.f90"
      30             : 
      31             :    IMPLICIT NONE
      32             :    PRIVATE
      33             :    CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qs_block_davidson_types'
      34             : 
      35             :    PUBLIC :: block_davidson_allocate, block_davidson_deallocate, block_davidson_release, &
      36             :              block_davidson_env_create, davidson_type
      37             : 
      38             :    TYPE davidson_type
      39             :       INTEGER :: max_iter, prec_type, solver_type, niter_new_prec, first_prec
      40             :       LOGICAL :: use_sparse_mos
      41             :       REAL(KIND=dp) :: conv_percent, energy_gap, eps_iter
      42             :       TYPE(cp_fm_type), POINTER :: H_block_mat, H_block_vec, &
      43             :                                    matrix_z, matrix_pz, S_block_mat, W_block_mat
      44             :    END TYPE davidson_type
      45             : 
      46             : CONTAINS
      47             : 
      48             : ! **************************************************************************************************
      49             : 
      50             : ! **************************************************************************************************
      51             : !> \brief ...
      52             : !> \param bdav_env ...
      53             : !> \param nspins ...
      54             : !> \param scf_section ...
      55             : ! **************************************************************************************************
      56          12 :    SUBROUTINE block_davidson_env_create(bdav_env, nspins, scf_section)
      57             : 
      58             :       TYPE(davidson_type), DIMENSION(:), POINTER         :: bdav_env
      59             :       INTEGER, INTENT(IN)                                :: nspins
      60             :       TYPE(section_vals_type), POINTER                   :: scf_section
      61             : 
      62             :       INTEGER                                            :: ispin
      63             : 
      64          12 :       CPASSERT(.NOT. ASSOCIATED(bdav_env))
      65          36 :       ALLOCATE (bdav_env(nspins))
      66          26 :       DO ispin = 1, nspins
      67          14 :          NULLIFY (bdav_env(ispin)%H_block_mat)
      68          14 :          NULLIFY (bdav_env(ispin)%H_block_vec)
      69          14 :          NULLIFY (bdav_env(ispin)%S_block_mat)
      70          14 :          NULLIFY (bdav_env(ispin)%W_block_mat)
      71          14 :          NULLIFY (bdav_env(ispin)%matrix_z)
      72          14 :          NULLIFY (bdav_env(ispin)%matrix_pz)
      73             : 
      74             :          CALL section_vals_val_get(scf_section, "DIAGONALIZATION%DAVIDSON%PRECONDITIONER", &
      75          14 :                                    i_val=bdav_env(ispin)%prec_type)
      76             :          CALL section_vals_val_get(scf_section, "DIAGONALIZATION%DAVIDSON%PRECOND_SOLVER", &
      77          14 :                                    i_val=bdav_env(ispin)%solver_type)
      78             :          CALL section_vals_val_get(scf_section, "DIAGONALIZATION%DAVIDSON%ENERGY_GAP", &
      79          14 :                                    r_val=bdav_env(ispin)%energy_gap)
      80             :          CALL section_vals_val_get(scf_section, "DIAGONALIZATION%DAVIDSON%NEW_PREC_EACH", &
      81          14 :                                    i_val=bdav_env(ispin)%niter_new_prec)
      82             :          CALL section_vals_val_get(scf_section, "DIAGONALIZATION%MAX_ITER", &
      83          14 :                                    i_val=bdav_env(ispin)%max_iter)
      84             :          CALL section_vals_val_get(scf_section, "DIAGONALIZATION%EPS_ITER", &
      85          14 :                                    r_val=bdav_env(ispin)%eps_iter)
      86             :          CALL section_vals_val_get(scf_section, "DIAGONALIZATION%DAVIDSON%FIRST_PREC", &
      87          14 :                                    i_val=bdav_env(ispin)%first_prec)
      88             :          CALL section_vals_val_get(scf_section, "DIAGONALIZATION%DAVIDSON%CONV_MOS_PERCENT", &
      89          14 :                                    r_val=bdav_env(ispin)%conv_percent)
      90             :          CALL section_vals_val_get(scf_section, "DIAGONALIZATION%DAVIDSON%SPARSE_MOS", &
      91          26 :                                    l_val=bdav_env(ispin)%use_sparse_mos)
      92             : 
      93             :       END DO
      94             : 
      95          12 :    END SUBROUTINE block_davidson_env_create
      96             : 
      97             : ! **************************************************************************************************
      98             : !> \brief ...
      99             : !> \param bdav_env ...
     100             : !> \param mo_coeff ...
     101             : !> \param nao ...
     102             : !> \param nmo ...
     103             : ! **************************************************************************************************
     104          18 :    SUBROUTINE block_davidson_allocate(bdav_env, mo_coeff, nao, nmo)
     105             : 
     106             :       TYPE(davidson_type)                                :: bdav_env
     107             :       TYPE(cp_fm_type), INTENT(IN)                       :: mo_coeff
     108             :       INTEGER, INTENT(IN)                                :: nao, nmo
     109             : 
     110             :       CHARACTER(len=*), PARAMETER :: routineN = 'block_davidson_allocate'
     111             : 
     112             :       INTEGER                                            :: handle, nmox2
     113             :       TYPE(cp_fm_struct_type), POINTER                   :: fm_struct_tmp
     114             : 
     115          18 :       CALL timeset(routineN, handle)
     116          18 :       NULLIFY (fm_struct_tmp)
     117             : 
     118          18 :       nmox2 = 2*nmo
     119             : 
     120             :       CALL cp_fm_struct_create(fm_struct_tmp, nrow_global=nao, ncol_global=nmo, &
     121             :                                para_env=mo_coeff%matrix_struct%para_env, &
     122          18 :                                context=mo_coeff%matrix_struct%context)
     123          18 :       NULLIFY (bdav_env%matrix_z, bdav_env%matrix_pz)
     124          18 :       ALLOCATE (bdav_env%matrix_z, bdav_env%matrix_pz)
     125          18 :       CALL cp_fm_create(bdav_env%matrix_z, fm_struct_tmp, name="Z_mat")
     126          18 :       CALL cp_fm_create(bdav_env%matrix_pz, fm_struct_tmp, name="Z_mat")
     127          18 :       CALL cp_fm_struct_release(fm_struct_tmp)
     128             : 
     129          18 :       CALL timestop(handle)
     130             : 
     131          18 :    END SUBROUTINE block_davidson_allocate
     132             : 
     133             : ! **************************************************************************************************
     134             : !> \brief ...
     135             : !> \param bdav_env ...
     136             : ! **************************************************************************************************
     137          16 :    SUBROUTINE block_davidson_deallocate(bdav_env)
     138             : 
     139             :       TYPE(davidson_type), DIMENSION(:), POINTER         :: bdav_env
     140             : 
     141             :       INTEGER                                            :: ispin, nspins
     142             : 
     143          16 :       IF (ASSOCIATED(bdav_env)) THEN
     144             : 
     145          16 :          nspins = SIZE(bdav_env)
     146          34 :          DO ispin = 1, nspins
     147             : 
     148          18 :             CALL cp_fm_release(bdav_env(ispin)%matrix_z)
     149          18 :             CALL cp_fm_release(bdav_env(ispin)%matrix_pz)
     150          18 :             DEALLOCATE (bdav_env(ispin)%matrix_z, bdav_env(ispin)%matrix_pz)
     151          34 :             NULLIFY (bdav_env(ispin)%matrix_z, bdav_env(ispin)%matrix_pz)
     152             : 
     153             :          END DO
     154             : 
     155             :       END IF
     156             : 
     157          16 :    END SUBROUTINE block_davidson_deallocate
     158             : 
     159             : ! **************************************************************************************************
     160             : !> \brief ...
     161             : !> \param bdav_env ...
     162             : ! **************************************************************************************************
     163          12 :    SUBROUTINE block_davidson_release(bdav_env)
     164             : 
     165             :       TYPE(davidson_type), DIMENSION(:), POINTER         :: bdav_env
     166             : 
     167             :       INTEGER                                            :: ispin, nspins
     168             : 
     169          12 :       IF (ASSOCIATED(bdav_env)) THEN
     170             : 
     171          12 :          nspins = SIZE(bdav_env)
     172          26 :          DO ispin = 1, nspins
     173             : 
     174          26 :             IF (ASSOCIATED(bdav_env(ispin)%matrix_z)) THEN
     175           0 :                CALL cp_fm_release(bdav_env(ispin)%matrix_z)
     176           0 :                CALL cp_fm_release(bdav_env(ispin)%matrix_pz)
     177           0 :                DEALLOCATE (bdav_env(ispin)%matrix_z, bdav_env(ispin)%matrix_pz)
     178           0 :                NULLIFY (bdav_env(ispin)%matrix_z, bdav_env(ispin)%matrix_pz)
     179             :             END IF
     180             : 
     181             :          END DO
     182          12 :          DEALLOCATE (bdav_env)
     183             : 
     184             :       END IF
     185             : 
     186          12 :    END SUBROUTINE block_davidson_release
     187             : 
     188           0 : END MODULE qs_block_davidson_types