LCOV - code coverage report
Current view: top level - src - qs_scf_types.F (source / functions) Coverage Total Hit
Test: CP2K Regtests (git:42dac4a) Lines: 87.4 % 214 187
Test Date: 2025-07-25 12:55:17 Functions: 63.6 % 11 7

            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 module that contains the definitions of the scf types
      10              : !> \par History
      11              : !>      02.2003 created [fawzi]
      12              : !> \author fawzi
      13              : ! **************************************************************************************************
      14              : MODULE qs_scf_types
      15              :    USE cp_dbcsr_api,                    ONLY: dbcsr_deallocate_matrix,&
      16              :                                               dbcsr_p_type,&
      17              :                                               dbcsr_type
      18              :    USE cp_dbcsr_operations,             ONLY: dbcsr_deallocate_matrix_set
      19              :    USE cp_fm_types,                     ONLY: cp_fm_release,&
      20              :                                               cp_fm_type
      21              :    USE input_section_types,             ONLY: section_vals_get_subs_vals,&
      22              :                                               section_vals_type,&
      23              :                                               section_vals_val_get
      24              :    USE kinds,                           ONLY: dp
      25              :    USE outer_scf_control_types,         ONLY: qs_outer_scf_type
      26              :    USE preconditioner_types,            ONLY: destroy_preconditioner,&
      27              :                                               preconditioner_p_type
      28              :    USE qs_block_davidson_types,         ONLY: block_davidson_release,&
      29              :                                               davidson_type
      30              :    USE qs_density_mixing_types,         ONLY: direct_mixing_nr,&
      31              :                                               mixing_storage_create,&
      32              :                                               mixing_storage_release,&
      33              :                                               mixing_storage_type
      34              :    USE qs_diis_types,                   ONLY: qs_diis_b_release,&
      35              :                                               qs_diis_buffer_type
      36              :    USE qs_fb_env_types,                 ONLY: fb_env_has_data,&
      37              :                                               fb_env_nullify,&
      38              :                                               fb_env_obj,&
      39              :                                               fb_env_release
      40              :    USE qs_ot_types,                     ONLY: qs_ot_destroy,&
      41              :                                               qs_ot_type
      42              : #include "./base/base_uses.f90"
      43              : 
      44              :    IMPLICIT NONE
      45              :    PRIVATE
      46              : 
      47              :    LOGICAL, PRIVATE, PARAMETER :: debug_this_module = .TRUE.
      48              : 
      49              :    CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qs_scf_types'
      50              : 
      51              :    INTEGER, PARAMETER, PUBLIC :: general_diag_method_nr = 1, &
      52              :                                  special_diag_method_nr = 2, &
      53              :                                  ot_diag_method_nr = 3, &
      54              :                                  block_krylov_diag_method_nr = 4, &
      55              :                                  block_davidson_diag_method_nr = 5, &
      56              :                                  ot_method_nr = 10, &
      57              :                                  filter_matrix_diag_method_nr = 20, &
      58              :                                  smeagol_method_nr = 41
      59              : 
      60              :    PUBLIC :: qs_scf_env_type
      61              :    PUBLIC :: scf_env_release, scf_env_create, scf_env_did_change
      62              :    PUBLIC :: krylov_space_type, krylov_space_create, subspace_env_type
      63              :    PUBLIC :: diag_subspace_env_create
      64              : 
      65              : ! **************************************************************************************************
      66              : !> \brief wrapper for temporary and cached objects used in the scf iteration
      67              : !> \par History
      68              : !>      02.2003 created [fawzi]
      69              : !> \author fawzi
      70              : ! **************************************************************************************************
      71              :    TYPE krylov_space_type
      72              :       INTEGER :: nkrylov = -1, nblock = -1, nmo_conv = -1, nmo_nc = -1, max_iter = -1
      73              :       LOGICAL :: always_check_conv = .FALSE.
      74              :       REAL(dp) :: eps_std_diag = -1.0_dp, eps_conv = -1.0_dp, eps_adapt = -1.0_dp, max_res_norm = -1.0_dp, min_res_norm = -1.0_dp
      75              :       REAL(dp), DIMENSION(:), POINTER :: c_eval => NULL(), t_eval => NULL()
      76              :       TYPE(cp_fm_type), DIMENSION(:), POINTER :: v_mat => NULL(), mo_conv => NULL(), mo_refine => NULL()
      77              :       TYPE(cp_fm_type), POINTER ::  tmp_mat => NULL()
      78              :       !NOTE: the following matrices are small and could be used as standard array rather than distributed fm
      79              :       TYPE(cp_fm_type), POINTER :: block1_mat => NULL(), block2_mat => NULL(), block3_mat => NULL(), &
      80              :                                    block4_mat => NULL(), block5_mat => NULL()
      81              :       TYPE(cp_fm_type), DIMENSION(:), POINTER ::  c_vec => NULL(), chc_mat => NULL()
      82              :    END TYPE krylov_space_type
      83              : 
      84              :    TYPE subspace_env_type
      85              :       INTEGER :: max_iter = -1, mixing_method = -1
      86              :       REAL(dp) :: eps_diag_sub = -1.0_dp, eps_ene = -1.0_dp, eps_adapt = -1.0_dp
      87              :       TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: p_matrix_store => NULL()
      88              :       TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: p_matrix_mix => NULL()
      89              :       TYPE(cp_fm_type), DIMENSION(:), POINTER :: chc_mat => NULL(), c_vec => NULL(), c0 => NULL()
      90              :       TYPE(mixing_storage_type), POINTER :: mixing_store => NULL()
      91              :    END TYPE subspace_env_type
      92              : 
      93              :    TYPE floating_basis_type
      94              :       REAL(KIND=dp), DIMENSION(:, :), POINTER :: gradient => NULL()
      95              :    END TYPE floating_basis_type
      96              : ! **************************************************************************************************
      97              :    TYPE qs_scf_env_type
      98              :       TYPE(qs_outer_scf_type) :: outer_scf = qs_outer_scf_type()
      99              :       INTEGER :: iter_count = -1
     100              :       INTEGER :: cholesky_method = -1, nelectron = -1, method = -1, mixing_method = -1, nskip_mixing = -1
     101              :       REAL(KIND=dp) :: iter_param = -1.0_dp, iter_delta = -1.0_dp, p_mix_alpha = -1.0_dp, sum_zeff_corr = -1.0_dp
     102              :       CHARACTER(len=15) :: iter_method = ""
     103              :       COMPLEX(KIND=dp), DIMENSION(:, :, :), POINTER :: cc_buffer => NULL()
     104              :       LOGICAL :: print_iter_line = .FALSE., skip_mixing = .FALSE., skip_diis = .FALSE., needs_ortho = .FALSE.
     105              :       TYPE(mixing_storage_type), POINTER :: mixing_store => NULL()
     106              :       TYPE(cp_fm_type), DIMENSION(:), POINTER :: scf_work1 => NULL(), scf_work1_red => NULL()
     107              :       TYPE(cp_fm_type), POINTER  :: scf_work2 => NULL(), ortho => NULL(), ortho_m1 => NULL(), &
     108              :                                     s_half => NULL(), s_minus_one => NULL(), &
     109              :                                     scf_work2_red => NULL(), ortho_red => NULL(), ortho_m1_red => NULL()
     110              :       TYPE(krylov_space_type), POINTER :: krylov_space => NULL()
     111              :       TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: p_delta => NULL(), p_mix_new => NULL()
     112              :       TYPE(dbcsr_type), POINTER :: ortho_dbcsr => NULL(), buf1_dbcsr => NULL(), buf2_dbcsr => NULL()
     113              :       TYPE(preconditioner_p_type), DIMENSION(:), POINTER :: ot_preconditioner => NULL()
     114              :       TYPE(qs_ot_type), POINTER, DIMENSION(:)  :: qs_ot_env => NULL()
     115              :       TYPE(qs_diis_buffer_type), POINTER :: scf_diis_buffer => NULL()
     116              :       TYPE(subspace_env_type), POINTER :: subspace_env => NULL()
     117              :       TYPE(davidson_type), POINTER, DIMENSION(:) :: block_davidson_env => NULL()
     118              :       TYPE(fb_env_obj) :: filter_matrix_env = fb_env_obj()
     119              :       TYPE(floating_basis_type) :: floating_basis = floating_basis_type()
     120              :       !> reference molecular orbitals for the maximum overlap method
     121              :       TYPE(cp_fm_type), DIMENSION(:), POINTER          :: mom_ref_mo_coeff => NULL()
     122              :       !> MOM-related work matrices
     123              :       TYPE(cp_fm_type), DIMENSION(:), POINTER          :: mom_overlap => NULL(), mom_s_mo_coeff => NULL()
     124              :    END TYPE qs_scf_env_type
     125              : 
     126              : CONTAINS
     127              : 
     128              : ! **************************************************************************************************
     129              : !> \brief allocates and initialize an scf_env
     130              : !> \param scf_env the scf env to initialize
     131              : !> \par History
     132              : !>      02.2003 created [fawzi]
     133              : !> \author fawzi
     134              : ! **************************************************************************************************
     135         6409 :    SUBROUTINE scf_env_create(scf_env)
     136              :       TYPE(qs_scf_env_type), INTENT(OUT)                 :: scf_env
     137              : 
     138              :       CHARACTER(len=*), PARAMETER                        :: routineN = 'scf_env_create'
     139              : 
     140              :       INTEGER                                            :: handle
     141              : 
     142         6409 :       CALL timeset(routineN, handle)
     143              : 
     144         6409 :       scf_env%iter_count = 0
     145         6409 :       scf_env%nelectron = 0
     146         6409 :       scf_env%iter_param = 0.0_dp
     147         6409 :       scf_env%iter_delta = 0.0_dp
     148         6409 :       scf_env%iter_method = ""
     149         6409 :       scf_env%print_iter_line = .TRUE.
     150         6409 :       scf_env%skip_mixing = .FALSE.
     151         6409 :       scf_env%skip_diis = .FALSE.
     152         6409 :       scf_env%needs_ortho = .FALSE.
     153         6409 :       scf_env%method = -1
     154         6409 :       scf_env%mixing_method = -1
     155         6409 :       scf_env%p_mix_alpha = 1.0_dp
     156         6409 :       scf_env%cholesky_method = -1
     157         6409 :       scf_env%outer_scf%iter_count = 0
     158         6409 :       scf_env%sum_zeff_corr = 0.0_dp
     159         6409 :       NULLIFY (scf_env%outer_scf%variables)
     160         6409 :       NULLIFY (scf_env%outer_scf%gradient)
     161         6409 :       NULLIFY (scf_env%outer_scf%energy)
     162         6409 :       NULLIFY (scf_env%outer_scf%count)
     163         6409 :       NULLIFY (scf_env%outer_scf%inv_jacobian)
     164         6409 :       scf_env%outer_scf%deallocate_jacobian = .TRUE.
     165         6409 :       NULLIFY (scf_env%scf_work1)
     166         6409 :       NULLIFY (scf_env%scf_work2)
     167         6409 :       NULLIFY (scf_env%scf_work1_red)
     168         6409 :       NULLIFY (scf_env%scf_work2_red)
     169         6409 :       NULLIFY (scf_env%ortho)
     170         6409 :       NULLIFY (scf_env%ortho_red)
     171         6409 :       NULLIFY (scf_env%ortho_dbcsr)
     172         6409 :       NULLIFY (scf_env%ortho_m1)
     173         6409 :       NULLIFY (scf_env%ortho_m1_red)
     174         6409 :       NULLIFY (scf_env%p_mix_new)
     175         6409 :       NULLIFY (scf_env%ot_preconditioner)
     176         6409 :       NULLIFY (scf_env%qs_ot_env)
     177         6409 :       NULLIFY (scf_env%scf_diis_buffer)
     178         6409 :       NULLIFY (scf_env%buf1_dbcsr)
     179         6409 :       NULLIFY (scf_env%buf2_dbcsr)
     180         6409 :       NULLIFY (scf_env%s_half)
     181         6409 :       NULLIFY (scf_env%p_delta)
     182         6409 :       NULLIFY (scf_env%s_minus_one)
     183         6409 :       NULLIFY (scf_env%cc_buffer)
     184         6409 :       NULLIFY (scf_env%mixing_store)
     185         6409 :       NULLIFY (scf_env%krylov_space)
     186         6409 :       NULLIFY (scf_env%subspace_env)
     187         6409 :       NULLIFY (scf_env%block_davidson_env)
     188         6409 :       NULLIFY (scf_env%floating_basis%gradient)
     189         6409 :       CALL fb_env_nullify(scf_env%filter_matrix_env)
     190         6409 :       NULLIFY (scf_env%mom_ref_mo_coeff)
     191         6409 :       NULLIFY (scf_env%mom_overlap)
     192         6409 :       NULLIFY (scf_env%mom_s_mo_coeff)
     193              : 
     194         6409 :       CALL timestop(handle)
     195              : 
     196         6409 :    END SUBROUTINE scf_env_create
     197              : 
     198              : ! **************************************************************************************************
     199              : !> \brief function to be called to inform the scf_env about changes
     200              : !> \param scf_env the scf env to inform
     201              : !> \par History
     202              : !>      03.2003 created [fawzi]
     203              : !> \author fawzi
     204              : ! **************************************************************************************************
     205        14602 :    SUBROUTINE scf_env_did_change(scf_env)
     206              :       TYPE(qs_scf_env_type), INTENT(INOUT)               :: scf_env
     207              : 
     208              :       CHARACTER(len=*), PARAMETER :: routineN = 'scf_env_did_change'
     209              : 
     210              :       INTEGER                                            :: handle
     211              : 
     212        14602 :       CALL timeset(routineN, handle)
     213              : 
     214        14602 :       IF (ASSOCIATED(scf_env%p_mix_new)) THEN
     215         1412 :          CALL dbcsr_deallocate_matrix_set(scf_env%p_mix_new)
     216              :       END IF
     217        14602 :       IF (ASSOCIATED(scf_env%p_delta)) THEN
     218            0 :          CALL dbcsr_deallocate_matrix_set(scf_env%p_delta)
     219              :       END IF
     220        14602 :       CALL cp_fm_release(scf_env%mom_ref_mo_coeff)
     221              : 
     222        14602 :       CALL timestop(handle)
     223              : 
     224        14602 :    END SUBROUTINE scf_env_did_change
     225              : 
     226              : ! **************************************************************************************************
     227              : !> \brief releases an scf_env (see doc/ReferenceCounting.html)
     228              : !> \param scf_env the environment to release
     229              : !> \par History
     230              : !>      02.2003 created [fawzi]
     231              : !> \author fawzi
     232              : ! **************************************************************************************************
     233         6409 :    SUBROUTINE scf_env_release(scf_env)
     234              : 
     235              :       TYPE(qs_scf_env_type), INTENT(INOUT)               :: scf_env
     236              : 
     237              :       CHARACTER(len=*), PARAMETER                        :: routineN = 'scf_env_release'
     238              : 
     239              :       INTEGER                                            :: handle, i
     240              : 
     241         6409 :       CALL timeset(routineN, handle)
     242              : 
     243         6409 :       CALL cp_fm_release(scf_env%scf_work1)
     244         6409 :       IF (ASSOCIATED(scf_env%scf_work1_red)) THEN
     245            0 :          CALL cp_fm_release(scf_env%scf_work1_red)
     246            0 :          DEALLOCATE (scf_env%scf_work1_red)
     247              :          NULLIFY (scf_env%scf_work1_red)
     248              :       END IF
     249         6409 :       IF (ASSOCIATED(scf_env%scf_work2)) THEN
     250          730 :          CALL cp_fm_release(scf_env%scf_work2)
     251          730 :          DEALLOCATE (scf_env%scf_work2)
     252              :          NULLIFY (scf_env%scf_work2)
     253              :       END IF
     254         6409 :       IF (ASSOCIATED(scf_env%scf_work2_red)) THEN
     255            0 :          CALL cp_fm_release(scf_env%scf_work2_red)
     256            0 :          DEALLOCATE (scf_env%scf_work2_red)
     257              :          NULLIFY (scf_env%scf_work2_red)
     258              :       END IF
     259         6409 :       IF (ASSOCIATED(scf_env%ortho)) THEN
     260          730 :          CALL cp_fm_release(scf_env%ortho)
     261          730 :          DEALLOCATE (scf_env%ortho)
     262              :          NULLIFY (scf_env%ortho)
     263              :       END IF
     264         6409 :       IF (ASSOCIATED(scf_env%ortho_red)) THEN
     265            0 :          CALL cp_fm_release(scf_env%ortho_red)
     266            0 :          DEALLOCATE (scf_env%ortho_red)
     267              :          NULLIFY (scf_env%ortho_red)
     268              :       END IF
     269         6409 :       IF (ASSOCIATED(scf_env%ortho_m1)) THEN
     270            0 :          CALL cp_fm_release(scf_env%ortho_m1)
     271            0 :          DEALLOCATE (scf_env%ortho_m1)
     272              :          NULLIFY (scf_env%ortho_m1)
     273              :       END IF
     274         6409 :       IF (ASSOCIATED(scf_env%ortho_m1_red)) THEN
     275            0 :          CALL cp_fm_release(scf_env%ortho_m1_red)
     276            0 :          DEALLOCATE (scf_env%ortho_m1_red)
     277              :          NULLIFY (scf_env%ortho_m1_red)
     278              :       END IF
     279         6409 :       IF (ASSOCIATED(scf_env%ortho_dbcsr)) THEN
     280              :          ! we should not end up here, and give back using the pools
     281            0 :          CALL dbcsr_deallocate_matrix(scf_env%ortho_dbcsr)
     282              :       END IF
     283         6409 :       IF (ASSOCIATED(scf_env%buf1_dbcsr)) THEN
     284              :          ! we should not end up here, and give back using the pools
     285            0 :          CALL dbcsr_deallocate_matrix(scf_env%buf1_dbcsr)
     286              :       END IF
     287         6409 :       IF (ASSOCIATED(scf_env%buf2_dbcsr)) THEN
     288              :          ! we should not end up here, and give back using the pools
     289            0 :          CALL dbcsr_deallocate_matrix(scf_env%buf2_dbcsr)
     290              :       END IF
     291         6409 :       IF (ASSOCIATED(scf_env%s_half)) THEN
     292            8 :          CALL cp_fm_release(scf_env%s_half)
     293            8 :          DEALLOCATE (scf_env%s_half)
     294              :       END IF
     295         6409 :       IF (ASSOCIATED(scf_env%s_minus_one)) THEN
     296            0 :          CALL cp_fm_release(scf_env%s_minus_one)
     297            0 :          DEALLOCATE (scf_env%s_minus_one)
     298              :       END IF
     299         6409 :       IF (ASSOCIATED(scf_env%p_mix_new)) THEN
     300              :          ! we should not end up here, and give back using the pools
     301          728 :          CALL dbcsr_deallocate_matrix_set(scf_env%p_mix_new)
     302              :       END IF
     303         6409 :       IF (ASSOCIATED(scf_env%p_delta)) THEN
     304              :          ! we should not end up here, and give back using the pools
     305            0 :          CALL dbcsr_deallocate_matrix_set(scf_env%p_delta)
     306              :       END IF
     307         6409 :       IF (ASSOCIATED(scf_env%ot_preconditioner)) THEN
     308         4441 :          DO i = 1, SIZE(scf_env%ot_preconditioner)
     309         2450 :             CALL destroy_preconditioner(scf_env%ot_preconditioner(i)%preconditioner)
     310         4441 :             DEALLOCATE (scf_env%ot_preconditioner(i)%preconditioner)
     311              :          END DO
     312         1991 :          DEALLOCATE (scf_env%ot_preconditioner)
     313              :       END IF
     314         6409 :       IF (ASSOCIATED(scf_env%qs_ot_env)) THEN
     315            0 :          DO i = 1, SIZE(scf_env%qs_ot_env)
     316            0 :             CALL qs_ot_destroy(scf_env%qs_ot_env(i))
     317              :          END DO
     318            0 :          DEALLOCATE (scf_env%qs_ot_env)
     319              :       END IF
     320         6409 :       IF (ASSOCIATED(scf_env%scf_diis_buffer)) THEN
     321         3940 :          CALL qs_diis_b_release(scf_env%scf_diis_buffer)
     322         3940 :          DEALLOCATE (scf_env%scf_diis_buffer)
     323              :       END IF
     324         6409 :       IF (ASSOCIATED(scf_env%outer_scf%variables)) THEN
     325            0 :          DEALLOCATE (scf_env%outer_scf%variables)
     326              :       END IF
     327         6409 :       IF (ASSOCIATED(scf_env%outer_scf%count)) THEN
     328            0 :          DEALLOCATE (scf_env%outer_scf%count)
     329              :       END IF
     330         6409 :       IF (ASSOCIATED(scf_env%outer_scf%gradient)) THEN
     331            0 :          DEALLOCATE (scf_env%outer_scf%gradient)
     332              :       END IF
     333         6409 :       IF (ASSOCIATED(scf_env%outer_scf%inv_jacobian)) THEN
     334            6 :          DEALLOCATE (scf_env%outer_scf%inv_jacobian)
     335              :       END IF
     336         6409 :       IF (ASSOCIATED(scf_env%outer_scf%energy)) THEN
     337            0 :          DEALLOCATE (scf_env%outer_scf%energy)
     338              :       END IF
     339         6409 :       IF (ASSOCIATED(scf_env%cc_buffer)) THEN
     340            0 :          DEALLOCATE (scf_env%cc_buffer)
     341              :       END IF
     342         6409 :       IF (ASSOCIATED(scf_env%mixing_store)) THEN
     343         6291 :          CALL mixing_storage_release(scf_env%mixing_store)
     344         6291 :          DEALLOCATE (scf_env%mixing_store)
     345              :       END IF
     346         6409 :       IF (ASSOCIATED(scf_env%krylov_space)) THEN
     347            4 :          CALL krylov_space_release(scf_env%krylov_space)
     348              :       END IF
     349         6409 :       IF (ASSOCIATED(scf_env%subspace_env)) THEN
     350            2 :          CALL diag_subspace_env_release(scf_env%subspace_env)
     351              :       END IF
     352         6409 :       IF (ASSOCIATED(scf_env%block_davidson_env)) THEN
     353           12 :          CALL block_davidson_release(scf_env%block_davidson_env)
     354              :       END IF
     355         6409 :       IF (fb_env_has_data(scf_env%filter_matrix_env)) THEN
     356           10 :          CALL fb_env_release(scf_env%filter_matrix_env)
     357              :       END IF
     358         6409 :       IF (ASSOCIATED(scf_env%floating_basis%gradient)) THEN
     359            0 :          DEALLOCATE (scf_env%floating_basis%gradient)
     360              :       END IF
     361         6409 :       CALL cp_fm_release(scf_env%mom_ref_mo_coeff)
     362         6409 :       CALL cp_fm_release(scf_env%mom_overlap)
     363         6409 :       CALL cp_fm_release(scf_env%mom_s_mo_coeff)
     364              : 
     365         6409 :       CALL timestop(handle)
     366              : 
     367         6409 :    END SUBROUTINE scf_env_release
     368              : 
     369              : ! **************************************************************************************************
     370              : !> \brief  creates krylov space
     371              : !> \param krylov_space ...
     372              : !> \param scf_section ...
     373              : !> \par History
     374              : !>      05.2009 created [MI]
     375              : !> \author [MI]
     376              : ! **************************************************************************************************
     377            4 :    SUBROUTINE krylov_space_create(krylov_space, scf_section)
     378              : 
     379              :       TYPE(krylov_space_type), POINTER                   :: krylov_space
     380              :       TYPE(section_vals_type), POINTER                   :: scf_section
     381              : 
     382            4 :       CPASSERT(.NOT. ASSOCIATED(krylov_space))
     383            4 :       ALLOCATE (krylov_space)
     384              : 
     385              :       NULLIFY (krylov_space%c_eval, krylov_space%t_eval)
     386              :       NULLIFY (krylov_space%v_mat)
     387              :       NULLIFY (krylov_space%mo_conv, krylov_space%mo_refine)
     388              :       NULLIFY (krylov_space%chc_mat, krylov_space%c_vec)
     389              :       NULLIFY (krylov_space%tmp_mat)
     390              :       NULLIFY (krylov_space%block1_mat, krylov_space%block2_mat)
     391              :       NULLIFY (krylov_space%block3_mat, krylov_space%block4_mat, krylov_space%block5_mat)
     392              : 
     393              :       CALL section_vals_val_get(scf_section, "DIAGONALIZATION%MAX_ITER", &
     394            4 :                                 i_val=krylov_space%max_iter)
     395              :       CALL section_vals_val_get(scf_section, "DIAGONALIZATION%KRYLOV%NKRYLOV", &
     396            4 :                                 i_val=krylov_space%nkrylov)
     397              :       CALL section_vals_val_get(scf_section, "DIAGONALIZATION%KRYLOV%NBLOCK", &
     398            4 :                                 i_val=krylov_space%nblock)
     399              :       CALL section_vals_val_get(scf_section, "DIAGONALIZATION%KRYLOV%EPS_KRYLOV", &
     400            4 :                                 r_val=krylov_space%eps_conv)
     401              :       CALL section_vals_val_get(scf_section, "DIAGONALIZATION%KRYLOV%EPS_STD_DIAG", &
     402            4 :                                 r_val=krylov_space%eps_std_diag)
     403              :       CALL section_vals_val_get(scf_section, "DIAGONALIZATION%EPS_ADAPT", &
     404            4 :                                 r_val=krylov_space%eps_adapt)
     405              :       CALL section_vals_val_get(scf_section, "DIAGONALIZATION%KRYLOV%CHECK_MOS_CONV", &
     406            4 :                                 l_val=krylov_space%always_check_conv)
     407              : 
     408            4 :    END SUBROUTINE krylov_space_create
     409              : 
     410              : ! **************************************************************************************************
     411              : !> \brief releases krylov space
     412              : !> \param krylov_space ...
     413              : !> \par History
     414              : !>      05.2009 created [MI]
     415              : !> \author [MI]
     416              : ! **************************************************************************************************
     417            4 :    SUBROUTINE krylov_space_release(krylov_space)
     418              :       TYPE(krylov_space_type), POINTER                   :: krylov_space
     419              : 
     420            4 :       IF (ASSOCIATED(krylov_space)) THEN
     421              : 
     422            4 :          DEALLOCATE (krylov_space%c_eval)
     423            4 :          DEALLOCATE (krylov_space%t_eval)
     424              : 
     425            4 :          CALL cp_fm_release(krylov_space%v_mat)
     426            4 :          CALL cp_fm_release(krylov_space%mo_conv)
     427            4 :          CALL cp_fm_release(krylov_space%mo_refine)
     428            4 :          CALL cp_fm_release(krylov_space%chc_mat)
     429            4 :          CALL cp_fm_release(krylov_space%c_vec)
     430              : 
     431            4 :          IF (ASSOCIATED(krylov_space%tmp_mat)) THEN
     432            4 :             CALL cp_fm_release(krylov_space%tmp_mat)
     433            4 :             DEALLOCATE (krylov_space%tmp_mat)
     434              :          END IF
     435            4 :          IF (ASSOCIATED(krylov_space%block1_mat)) THEN
     436            4 :             CALL cp_fm_release(krylov_space%block1_mat)
     437            4 :             DEALLOCATE (krylov_space%block1_mat)
     438              :          END IF
     439            4 :          IF (ASSOCIATED(krylov_space%block2_mat)) THEN
     440            4 :             CALL cp_fm_release(krylov_space%block2_mat)
     441            4 :             DEALLOCATE (krylov_space%block2_mat)
     442              :          END IF
     443            4 :          IF (ASSOCIATED(krylov_space%block3_mat)) THEN
     444            4 :             CALL cp_fm_release(krylov_space%block3_mat)
     445            4 :             DEALLOCATE (krylov_space%block3_mat)
     446              :          END IF
     447            4 :          IF (ASSOCIATED(krylov_space%block4_mat)) THEN
     448            4 :             CALL cp_fm_release(krylov_space%block4_mat)
     449            4 :             DEALLOCATE (krylov_space%block4_mat)
     450              :          END IF
     451            4 :          IF (ASSOCIATED(krylov_space%block5_mat)) THEN
     452            4 :             CALL cp_fm_release(krylov_space%block5_mat)
     453            4 :             DEALLOCATE (krylov_space%block5_mat)
     454              :          END IF
     455              : 
     456            4 :          DEALLOCATE (krylov_space)
     457              : 
     458              :          NULLIFY (krylov_space)
     459              :       END IF
     460              : 
     461            4 :    END SUBROUTINE krylov_space_release
     462              : 
     463              : ! **************************************************************************************************
     464              : !> \brief creates subspace-rotation environment
     465              : !> \param subspace_env ...
     466              : !> \param scf_section ...
     467              : !> \param ecut ...
     468              : !> \par History
     469              : !>      09.2009 created [MI]
     470              : !> \author [MI]
     471              : ! **************************************************************************************************
     472            4 :    SUBROUTINE diag_subspace_env_create(subspace_env, scf_section, ecut)
     473              : 
     474              :       TYPE(subspace_env_type), POINTER                   :: subspace_env
     475              :       TYPE(section_vals_type), POINTER                   :: scf_section
     476              :       REAL(dp), INTENT(IN)                               :: ecut
     477              : 
     478              :       LOGICAL                                            :: do_mixing
     479              :       TYPE(section_vals_type), POINTER                   :: mixing_section
     480              : 
     481            2 :       CPASSERT(.NOT. ASSOCIATED(subspace_env))
     482            2 :       ALLOCATE (subspace_env)
     483              : 
     484              :       NULLIFY (subspace_env%p_matrix_store)
     485              :       NULLIFY (subspace_env%p_matrix_mix)
     486              :       NULLIFY (subspace_env%chc_mat)
     487              :       NULLIFY (subspace_env%c_vec)
     488              :       NULLIFY (subspace_env%c0)
     489              :       NULLIFY (subspace_env%mixing_store)
     490            2 :       NULLIFY (mixing_section)
     491              : 
     492              :       CALL section_vals_val_get(scf_section, "DIAGONALIZATION%DIAG_SUB_SCF%MAX_ITER", &
     493            2 :                                 i_val=subspace_env%max_iter)
     494              :       CALL section_vals_val_get(scf_section, "DIAGONALIZATION%DIAG_SUB_SCF%EPS_ENE", &
     495            2 :                                 r_val=subspace_env%eps_ene)
     496              :       CALL section_vals_val_get(scf_section, "DIAGONALIZATION%DIAG_SUB_SCF%EPS_SKIP_SUB_DIAG", &
     497            2 :                                 r_val=subspace_env%eps_diag_sub)
     498              :       CALL section_vals_val_get(scf_section, "DIAGONALIZATION%DIAG_SUB_SCF%EPS_ADAPT_SCF", &
     499            2 :                                 r_val=subspace_env%eps_adapt)
     500            2 :       subspace_env%mixing_method = 0
     501              :       do_mixing = .FALSE.
     502            2 :       mixing_section => section_vals_get_subs_vals(scf_section, "DIAGONALIZATION%DIAG_SUB_SCF%MIXING")
     503              :       CALL section_vals_val_get(mixing_section, "_SECTION_PARAMETERS_", &
     504            2 :                                 l_val=do_mixing)
     505            2 :       IF (do_mixing) THEN
     506              :          CALL section_vals_val_get(mixing_section, "METHOD", &
     507            2 :                                    i_val=subspace_env%mixing_method)
     508            2 :          IF (subspace_env%mixing_method >= direct_mixing_nr) THEN
     509            8 :             ALLOCATE (subspace_env%mixing_store)
     510              :             CALL mixing_storage_create(subspace_env%mixing_store, mixing_section, &
     511            2 :                                        subspace_env%mixing_method, ecut=ecut)
     512              :          END IF
     513              :       END IF
     514              : 
     515            2 :    END SUBROUTINE diag_subspace_env_create
     516              : 
     517              : ! **************************************************************************************************
     518              : !> \brief releases subspace-rotation environment
     519              : !> \param subspace_env ...
     520              : !> \par History
     521              : !>      09.2009 created [MI]
     522              : !> \author [MI]
     523              : ! **************************************************************************************************
     524            2 :    SUBROUTINE diag_subspace_env_release(subspace_env)
     525              :       TYPE(subspace_env_type), POINTER                   :: subspace_env
     526              : 
     527            2 :       IF (ASSOCIATED(subspace_env)) THEN
     528              : 
     529            2 :          IF (ASSOCIATED(subspace_env%p_matrix_store)) THEN
     530              : 
     531              :             CPASSERT(.TRUE.)
     532            2 :             CALL dbcsr_deallocate_matrix_set(subspace_env%p_matrix_store)
     533              :          END IF
     534            2 :          CALL cp_fm_release(subspace_env%chc_mat)
     535            2 :          CALL cp_fm_release(subspace_env%c_vec)
     536            2 :          CALL cp_fm_release(subspace_env%c0)
     537              : 
     538            2 :          IF (ASSOCIATED(subspace_env%mixing_store)) THEN
     539            2 :             CALL mixing_storage_release(subspace_env%mixing_store)
     540            2 :             DEALLOCATE (subspace_env%mixing_store)
     541              :          END IF
     542              : 
     543            2 :          DEALLOCATE (subspace_env)
     544              :       END IF
     545              : 
     546            2 :    END SUBROUTINE diag_subspace_env_release
     547              : 
     548            0 : END MODULE qs_scf_types
        

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