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 Types for all cayley transformation methods
      10             : !> \par History
      11             : !>       2011.06 created [Rustam Z Khaliullin]
      12             : !> \author Rustam Z Khaliullin
      13             : ! **************************************************************************************************
      14             : MODULE ct_types
      15             :    USE cp_blacs_env,                    ONLY: cp_blacs_env_type
      16             :    USE cp_dbcsr_api,                    ONLY: dbcsr_copy,&
      17             :                                               dbcsr_release,&
      18             :                                               dbcsr_type
      19             :    USE input_constants,                 ONLY: cg_polak_ribiere,&
      20             :                                               tensor_orthogonal
      21             :    USE kinds,                           ONLY: dp
      22             :    USE message_passing,                 ONLY: mp_para_env_type
      23             : #include "./base/base_uses.f90"
      24             : 
      25             :    IMPLICIT NONE
      26             : 
      27             :    PRIVATE
      28             : 
      29             :    CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'ct_types'
      30             : 
      31             :    ! Public types
      32             :    PUBLIC :: ct_step_env_type
      33             : 
      34             :    ! Public subroutines
      35             :    PUBLIC :: ct_step_env_init, ct_step_env_set, ct_step_env_get, ct_step_env_clean
      36             : 
      37             :    TYPE ct_step_env_type
      38             : 
      39             :       ! this type contains options for cayley transformation routines
      40             : 
      41             :       ! use orbitals or projectors?
      42             :       LOGICAL :: use_occ_orbs = .FALSE., use_virt_orbs = .FALSE.
      43             :       LOGICAL :: occ_orbs_orthogonal = .FALSE., virt_orbs_orthogonal = .FALSE.
      44             :       ! tensor properties of matrix indeces:
      45             :       ! tensor_up_down, tensor_orthogonal
      46             :       INTEGER :: tensor_type = 0
      47             :       ! neglect the quadratic term in riccati equations?
      48             :       LOGICAL :: neglect_quadratic_term = .FALSE.
      49             :       ! what kind of output do we produce?
      50             :       LOGICAL :: update_p = .FALSE., update_q = .FALSE., calculate_energy_corr = .FALSE.
      51             :       ! variety of conjugate gradient
      52             :       INTEGER :: conjugator = 0
      53             : 
      54             :       ! type of preconditioner
      55             :       LOGICAL :: pp_preconditioner_full = .FALSE., &
      56             :                  qq_preconditioner_full = .FALSE.
      57             : 
      58             :       REAL(KIND=dp)         :: eps_convergence = 0.0_dp
      59             :       REAL(KIND=dp)         :: eps_filter = 0.0_dp
      60             :       INTEGER               :: max_iter = 0
      61             :       !INTEGER               :: nspins
      62             :       LOGICAL               :: converged = .FALSE.
      63             :       INTEGER               :: order_lanczos = 0
      64             :       REAL(KIND=dp)         :: eps_lancsoz = 0.0_dp
      65             :       INTEGER               :: max_iter_lanczos = 0
      66             : 
      67             :       REAL(KIND=dp)         :: energy_correction = 0.0_dp
      68             : 
      69             : !SPIN!!!    ! metric matrices for covariant to contravariant transformations
      70             : !SPIN!!!    TYPE(dbcsr_type), DIMENSION(:), POINTER  :: p_index_up=>NULL()
      71             : !SPIN!!!    TYPE(dbcsr_type), DIMENSION(:), POINTER  :: p_index_down=>NULL()
      72             : !SPIN!!!    TYPE(dbcsr_type), DIMENSION(:), POINTER  :: q_index_up=>NULL()
      73             : !SPIN!!!    TYPE(dbcsr_type), DIMENSION(:), POINTER  :: q_index_down=>NULL()
      74             : !SPIN!!!
      75             : !SPIN!!!    ! kohn-sham, covariant-covariant representation
      76             : !SPIN!!!    TYPE(dbcsr_type), DIMENSION(:), POINTER  :: matrix_ks=>NULL()
      77             : !SPIN!!!    ! density, contravariant-contravariant representation
      78             : !SPIN!!!    TYPE(dbcsr_type), DIMENSION(:), POINTER  :: matrix_p=>NULL()
      79             : !SPIN!!!    ! occ orbitals, contravariant-covariant representation
      80             : !SPIN!!!    TYPE(dbcsr_type), DIMENSION(:), POINTER  :: matrix_t=>NULL()
      81             : !SPIN!!!    ! virt orbitals, contravariant-covariant representation
      82             : !SPIN!!!    TYPE(dbcsr_type), DIMENSION(:), POINTER  :: matrix_v=>NULL()
      83             : !SPIN!!!
      84             : !SPIN!!!    ! to avoid building Occ-by-N and Virt-vy-N matrices inside
      85             : !SPIN!!!    ! the ct routines get them from the external code
      86             : !SPIN!!!    TYPE(dbcsr_type), DIMENSION(:), POINTER  :: matrix_qp_template=>NULL()
      87             : !SPIN!!!    TYPE(dbcsr_type), DIMENSION(:), POINTER  :: matrix_pq_template=>NULL()
      88             : !SPIN!!!
      89             : !SPIN!!!    ! single excitation amplitudes
      90             : !SPIN!!!    TYPE(dbcsr_type), DIMENSION(:), ALLOCATABLE  :: matrix_x
      91             : !SPIN!!!    ! residuals
      92             : !SPIN!!!    TYPE(dbcsr_type), DIMENSION(:), ALLOCATABLE  :: matrix_res
      93             : 
      94             :       ! metric matrices for covariant to contravariant transformations
      95             :       TYPE(dbcsr_type), POINTER  :: p_index_up => NULL()
      96             :       TYPE(dbcsr_type), POINTER  :: p_index_down => NULL()
      97             :       TYPE(dbcsr_type), POINTER  :: q_index_up => NULL()
      98             :       TYPE(dbcsr_type), POINTER  :: q_index_down => NULL()
      99             : 
     100             :       ! kohn-sham, covariant-covariant representation
     101             :       TYPE(dbcsr_type), POINTER  :: matrix_ks => NULL()
     102             :       ! density, contravariant-contravariant representation
     103             :       TYPE(dbcsr_type), POINTER  :: matrix_p => NULL()
     104             :       ! occ orbitals, contravariant-covariant representation
     105             :       TYPE(dbcsr_type), POINTER  :: matrix_t => NULL()
     106             :       ! virt orbitals, contravariant-covariant representation
     107             :       TYPE(dbcsr_type), POINTER  :: matrix_v => NULL()
     108             : 
     109             :       ! to avoid building Occ-by-N and Virt-vy-N matrices inside
     110             :       ! the ct routines get them from the external code
     111             :       TYPE(dbcsr_type), POINTER  :: matrix_qp_template => NULL()
     112             :       TYPE(dbcsr_type), POINTER  :: matrix_pq_template => NULL()
     113             : 
     114             :       ! guess for single excitation amplitudes
     115             :       ! it is used exclusively as a guess, not modified
     116             :       ! it should be given in the up_down representation
     117             :       TYPE(dbcsr_type), POINTER  :: matrix_x_guess => NULL()
     118             : 
     119             :       ! single excitation amplitudes
     120             :       TYPE(dbcsr_type)           :: matrix_x
     121             :       ! residuals
     122             :       TYPE(dbcsr_type)           :: matrix_res
     123             : 
     124             :       TYPE(mp_para_env_type), POINTER  :: para_env => NULL()
     125             :       TYPE(cp_blacs_env_type), POINTER  :: blacs_env => NULL()
     126             : 
     127             :    END TYPE
     128             : 
     129             : CONTAINS
     130             : 
     131             : ! **************************************************************************************************
     132             : !> \brief ...
     133             : !> \param env ...
     134             : ! **************************************************************************************************
     135           0 :    SUBROUTINE ct_step_env_init(env)
     136             : 
     137             :       TYPE(ct_step_env_type)                             :: env
     138             : 
     139           0 :       env%use_occ_orbs = .TRUE.
     140           0 :       env%use_virt_orbs = .FALSE.
     141           0 :       env%occ_orbs_orthogonal = .FALSE.
     142           0 :       env%virt_orbs_orthogonal = .FALSE.
     143           0 :       env%tensor_type = tensor_orthogonal
     144           0 :       env%neglect_quadratic_term = .FALSE.
     145           0 :       env%calculate_energy_corr = .TRUE.
     146           0 :       env%update_p = .FALSE.
     147           0 :       env%update_q = .FALSE.
     148           0 :       env%pp_preconditioner_full = .TRUE.
     149           0 :       env%qq_preconditioner_full = .FALSE.
     150             : 
     151           0 :       env%eps_convergence = 1.0E-8_dp
     152           0 :       env%eps_filter = 1.0E-8_dp
     153           0 :       env%max_iter = 400
     154           0 :       env%order_lanczos = 3
     155           0 :       env%eps_lancsoz = 1.0E-4_dp
     156           0 :       env%max_iter_lanczos = 40
     157             :       !env%nspins = -1
     158           0 :       env%converged = .FALSE.
     159           0 :       env%conjugator = cg_polak_ribiere
     160             : 
     161           0 :       NULLIFY (env%p_index_up)
     162           0 :       NULLIFY (env%p_index_down)
     163           0 :       NULLIFY (env%q_index_up)
     164           0 :       NULLIFY (env%q_index_down)
     165             : 
     166           0 :       NULLIFY (env%matrix_ks)
     167           0 :       NULLIFY (env%matrix_p)
     168           0 :       NULLIFY (env%matrix_t)
     169           0 :       NULLIFY (env%matrix_v)
     170           0 :       NULLIFY (env%matrix_x_guess)
     171           0 :       NULLIFY (env%matrix_qp_template)
     172           0 :       NULLIFY (env%matrix_pq_template)
     173             : 
     174             :       !RZK-warning read_parameters_from_input
     175             : 
     176           0 :    END SUBROUTINE ct_step_env_init
     177             : 
     178             : ! **************************************************************************************************
     179             : !> \brief ...
     180             : !> \param env ...
     181             : !> \param use_occ_orbs ...
     182             : !> \param use_virt_orbs ...
     183             : !> \param tensor_type ...
     184             : !> \param occ_orbs_orthogonal ...
     185             : !> \param virt_orbs_orthogonal ...
     186             : !> \param neglect_quadratic_term ...
     187             : !> \param update_p ...
     188             : !> \param update_q ...
     189             : !> \param eps_convergence ...
     190             : !> \param eps_filter ...
     191             : !> \param max_iter ...
     192             : !> \param p_index_up ...
     193             : !> \param p_index_down ...
     194             : !> \param q_index_up ...
     195             : !> \param q_index_down ...
     196             : !> \param matrix_ks ...
     197             : !> \param matrix_p ...
     198             : !> \param matrix_qp_template ...
     199             : !> \param matrix_pq_template ...
     200             : !> \param matrix_t ...
     201             : !> \param matrix_v ...
     202             : !> \param copy_matrix_x ...
     203             : !> \param energy_correction ...
     204             : !> \param calculate_energy_corr ...
     205             : !> \param converged ...
     206             : !> \param qq_preconditioner_full ...
     207             : !> \param pp_preconditioner_full ...
     208             : ! **************************************************************************************************
     209           0 :    SUBROUTINE ct_step_env_get(env, use_occ_orbs, use_virt_orbs, tensor_type, &
     210             :                               occ_orbs_orthogonal, virt_orbs_orthogonal, neglect_quadratic_term, &
     211             :                               update_p, update_q, eps_convergence, eps_filter, max_iter, &
     212             :                               p_index_up, p_index_down, q_index_up, q_index_down, matrix_ks, matrix_p, &
     213             :                               matrix_qp_template, matrix_pq_template, &
     214             :                               matrix_t, matrix_v, copy_matrix_x, energy_correction, calculate_energy_corr, &
     215             :                               converged, qq_preconditioner_full, pp_preconditioner_full)
     216             : 
     217             :       TYPE(ct_step_env_type)                             :: env
     218             :       LOGICAL, OPTIONAL                                  :: use_occ_orbs, use_virt_orbs
     219             :       INTEGER, OPTIONAL                                  :: tensor_type
     220             :       LOGICAL, OPTIONAL                                  :: occ_orbs_orthogonal, &
     221             :                                                             virt_orbs_orthogonal, &
     222             :                                                             neglect_quadratic_term, update_p, &
     223             :                                                             update_q
     224             :       REAL(KIND=dp), OPTIONAL                            :: eps_convergence, eps_filter
     225             :       INTEGER, OPTIONAL                                  :: max_iter
     226             :       TYPE(dbcsr_type), OPTIONAL, POINTER :: p_index_up, p_index_down, q_index_up, q_index_down, &
     227             :          matrix_ks, matrix_p, matrix_qp_template, matrix_pq_template, matrix_t, matrix_v
     228             :       TYPE(dbcsr_type), OPTIONAL                         :: copy_matrix_x
     229             :       REAL(KIND=dp), OPTIONAL                            :: energy_correction
     230             :       LOGICAL, OPTIONAL                                  :: calculate_energy_corr, converged, &
     231             :                                                             qq_preconditioner_full, &
     232             :                                                             pp_preconditioner_full
     233             : 
     234             : !INTEGER      , OPTIONAL                     :: nspins
     235             : !SPIN!!!    TYPE(dbcsr_type), DIMENSION(:), POINTER, OPTIONAL  :: p_index_up
     236             : !SPIN!!!    TYPE(dbcsr_type), DIMENSION(:), POINTER, OPTIONAL  :: p_index_down
     237             : !SPIN!!!    TYPE(dbcsr_type), DIMENSION(:), POINTER, OPTIONAL  :: q_index_up
     238             : !SPIN!!!    TYPE(dbcsr_type), DIMENSION(:), POINTER, OPTIONAL  :: q_index_down
     239             : !SPIN!!!    TYPE(dbcsr_type), DIMENSION(:), POINTER, OPTIONAL  :: matrix_ks
     240             : !SPIN!!!    TYPE(dbcsr_type), DIMENSION(:), POINTER, OPTIONAL  :: matrix_p
     241             : !SPIN!!!    TYPE(dbcsr_type), DIMENSION(:), POINTER, OPTIONAL  :: matrix_t
     242             : !SPIN!!!    TYPE(dbcsr_type), DIMENSION(:), POINTER, OPTIONAL  :: matrix_v
     243             : !SPIN!!!    TYPE(dbcsr_type), DIMENSION(:), POINTER, OPTIONAL  :: matrix_qp_template
     244             : !SPIN!!!    TYPE(dbcsr_type), DIMENSION(:), POINTER, OPTIONAL  :: matrix_pq_template
     245             : !SPIN!!!    TYPE(dbcsr_type), DIMENSION(:), POINTER, OPTIONAL  :: matrix_x
     246             : !SPIN!!!
     247             : !SPIN!!!    TYPE(dbcsr_type), DIMENSION(:), OPTIONAL           :: copy_matrix_x
     248             : !INTEGER                                               :: ispin
     249             : 
     250           0 :       IF (PRESENT(use_occ_orbs)) use_occ_orbs = env%use_occ_orbs
     251           0 :       IF (PRESENT(use_virt_orbs)) use_virt_orbs = env%use_virt_orbs
     252           0 :       IF (PRESENT(occ_orbs_orthogonal)) occ_orbs_orthogonal = &
     253           0 :          env%occ_orbs_orthogonal
     254           0 :       IF (PRESENT(virt_orbs_orthogonal)) virt_orbs_orthogonal = &
     255           0 :          env%virt_orbs_orthogonal
     256           0 :       IF (PRESENT(tensor_type)) tensor_type = env%tensor_type
     257           0 :       IF (PRESENT(neglect_quadratic_term)) neglect_quadratic_term = &
     258           0 :          env%neglect_quadratic_term
     259           0 :       IF (PRESENT(calculate_energy_corr)) calculate_energy_corr = &
     260           0 :          env%calculate_energy_corr
     261           0 :       IF (PRESENT(update_p)) update_p = env%update_p
     262           0 :       IF (PRESENT(update_q)) update_q = env%update_q
     263           0 :       IF (PRESENT(pp_preconditioner_full)) pp_preconditioner_full = &
     264           0 :          env%pp_preconditioner_full
     265           0 :       IF (PRESENT(qq_preconditioner_full)) qq_preconditioner_full = &
     266           0 :          env%qq_preconditioner_full
     267           0 :       IF (PRESENT(eps_convergence)) eps_convergence = env%eps_convergence
     268           0 :       IF (PRESENT(eps_filter)) eps_filter = env%eps_filter
     269           0 :       IF (PRESENT(max_iter)) max_iter = env%max_iter
     270             :       !IF (PRESENT(nspins)) nspins = env%nspins
     271           0 :       IF (PRESENT(matrix_ks)) matrix_ks => env%matrix_ks
     272           0 :       IF (PRESENT(matrix_p)) matrix_p => env%matrix_p
     273           0 :       IF (PRESENT(matrix_t)) matrix_t => env%matrix_t
     274           0 :       IF (PRESENT(matrix_v)) matrix_v => env%matrix_v
     275           0 :       IF (PRESENT(matrix_qp_template)) matrix_qp_template => &
     276           0 :          env%matrix_qp_template
     277           0 :       IF (PRESENT(matrix_pq_template)) matrix_pq_template => &
     278           0 :          env%matrix_pq_template
     279           0 :       IF (PRESENT(p_index_up)) p_index_up => env%p_index_up
     280           0 :       IF (PRESENT(q_index_up)) q_index_up => env%q_index_up
     281           0 :       IF (PRESENT(p_index_down)) p_index_down => env%p_index_down
     282           0 :       IF (PRESENT(q_index_down)) q_index_down => env%q_index_down
     283           0 :       IF (PRESENT(copy_matrix_x)) THEN
     284             :          !DO ispin=1,env%nspins
     285             :          !CALL dbcsr_copy(copy_matrix_x(ispin),env%matrix_x(ispin))
     286           0 :          CALL dbcsr_copy(copy_matrix_x, env%matrix_x)
     287             :          !ENDDO
     288             :       END IF
     289             :       !IF (PRESENT(matrix_x)) matrix_x => env%matrix_x
     290           0 :       IF (PRESENT(energy_correction)) energy_correction = env%energy_correction
     291           0 :       IF (PRESENT(converged)) converged = env%converged
     292             : 
     293           0 :    END SUBROUTINE ct_step_env_get
     294             : 
     295             : ! **************************************************************************************************
     296             : !> \brief ...
     297             : !> \param env ...
     298             : !> \param para_env ...
     299             : !> \param blacs_env ...
     300             : !> \param use_occ_orbs ...
     301             : !> \param use_virt_orbs ...
     302             : !> \param tensor_type ...
     303             : !> \param occ_orbs_orthogonal ...
     304             : !> \param virt_orbs_orthogonal ...
     305             : !> \param neglect_quadratic_term ...
     306             : !> \param update_p ...
     307             : !> \param update_q ...
     308             : !> \param eps_convergence ...
     309             : !> \param eps_filter ...
     310             : !> \param max_iter ...
     311             : !> \param p_index_up ...
     312             : !> \param p_index_down ...
     313             : !> \param q_index_up ...
     314             : !> \param q_index_down ...
     315             : !> \param matrix_ks ...
     316             : !> \param matrix_p ...
     317             : !> \param matrix_qp_template ...
     318             : !> \param matrix_pq_template ...
     319             : !> \param matrix_t ...
     320             : !> \param matrix_v ...
     321             : !> \param matrix_x_guess ...
     322             : !> \param calculate_energy_corr ...
     323             : !> \param conjugator ...
     324             : !> \param qq_preconditioner_full ...
     325             : !> \param pp_preconditioner_full ...
     326             : ! **************************************************************************************************
     327           0 :    SUBROUTINE ct_step_env_set(env, para_env, blacs_env, use_occ_orbs, &
     328             :                               use_virt_orbs, tensor_type, &
     329             :                               occ_orbs_orthogonal, virt_orbs_orthogonal, neglect_quadratic_term, &
     330             :                               update_p, update_q, eps_convergence, eps_filter, max_iter, &
     331             :                               p_index_up, p_index_down, q_index_up, q_index_down, matrix_ks, matrix_p, &
     332             :                               matrix_qp_template, matrix_pq_template, &
     333             :                               matrix_t, matrix_v, matrix_x_guess, calculate_energy_corr, conjugator, &
     334             :                               qq_preconditioner_full, pp_preconditioner_full)
     335             : 
     336             :       TYPE(ct_step_env_type)                             :: env
     337             :       TYPE(mp_para_env_type), POINTER                    :: para_env
     338             :       TYPE(cp_blacs_env_type), POINTER                   :: blacs_env
     339             :       LOGICAL, OPTIONAL                                  :: use_occ_orbs, use_virt_orbs
     340             :       INTEGER, OPTIONAL                                  :: tensor_type
     341             :       LOGICAL, OPTIONAL                                  :: occ_orbs_orthogonal, &
     342             :                                                             virt_orbs_orthogonal, &
     343             :                                                             neglect_quadratic_term, update_p, &
     344             :                                                             update_q
     345             :       REAL(KIND=dp), OPTIONAL                            :: eps_convergence, eps_filter
     346             :       INTEGER, OPTIONAL                                  :: max_iter
     347             :       TYPE(dbcsr_type), OPTIONAL, TARGET :: p_index_up, p_index_down, q_index_up, q_index_down, &
     348             :          matrix_ks, matrix_p, matrix_qp_template, matrix_pq_template, matrix_t, matrix_v, &
     349             :          matrix_x_guess
     350             :       LOGICAL, OPTIONAL                                  :: calculate_energy_corr
     351             :       INTEGER, OPTIONAL                                  :: conjugator
     352             :       LOGICAL, OPTIONAL                                  :: qq_preconditioner_full, &
     353             :                                                             pp_preconditioner_full
     354             : 
     355             : !INTEGER      , OPTIONAL                     :: nspins
     356             : !SPIN!!!    TYPE(dbcsr_type), TARGET, DIMENSION(:), OPTIONAL  :: p_index_up
     357             : !SPIN!!!    TYPE(dbcsr_type), TARGET, DIMENSION(:), OPTIONAL  :: p_index_down
     358             : !SPIN!!!    TYPE(dbcsr_type), TARGET, DIMENSION(:), OPTIONAL  :: q_index_up
     359             : !SPIN!!!    TYPE(dbcsr_type), TARGET, DIMENSION(:), OPTIONAL  :: q_index_down
     360             : !SPIN!!!    TYPE(dbcsr_type), TARGET, DIMENSION(:), OPTIONAL  :: matrix_ks
     361             : !SPIN!!!    TYPE(dbcsr_type), TARGET, DIMENSION(:), OPTIONAL  :: matrix_p
     362             : !SPIN!!!    TYPE(dbcsr_type), TARGET, DIMENSION(:), OPTIONAL  :: matrix_t
     363             : !SPIN!!!    TYPE(dbcsr_type), TARGET, DIMENSION(:), OPTIONAL  :: matrix_v
     364             : !SPIN!!!    TYPE(dbcsr_type), TARGET, DIMENSION(:), OPTIONAL  :: matrix_qp_template
     365             : !SPIN!!!    TYPE(dbcsr_type), TARGET, DIMENSION(:), OPTIONAL  :: matrix_pq_template
     366             : ! set para_env and blacs_env which are needed to operate with full matrices
     367             : ! it would be nice to have everything with cp_dbcsr matrices, well maybe later
     368             : 
     369           0 :       env%para_env => para_env
     370           0 :       env%blacs_env => blacs_env
     371             : 
     372           0 :       IF (PRESENT(use_occ_orbs)) env%use_occ_orbs = use_occ_orbs
     373           0 :       IF (PRESENT(use_virt_orbs)) env%use_virt_orbs = use_virt_orbs
     374           0 :       IF (PRESENT(occ_orbs_orthogonal)) env%occ_orbs_orthogonal = &
     375           0 :          occ_orbs_orthogonal
     376           0 :       IF (PRESENT(virt_orbs_orthogonal)) env%virt_orbs_orthogonal = &
     377           0 :          virt_orbs_orthogonal
     378           0 :       IF (PRESENT(tensor_type)) env%tensor_type = tensor_type
     379           0 :       IF (PRESENT(neglect_quadratic_term)) env%neglect_quadratic_term = &
     380           0 :          neglect_quadratic_term
     381           0 :       IF (PRESENT(calculate_energy_corr)) env%calculate_energy_corr = &
     382           0 :          calculate_energy_corr
     383           0 :       IF (PRESENT(update_p)) env%update_p = update_p
     384           0 :       IF (PRESENT(update_q)) env%update_q = update_q
     385           0 :       IF (PRESENT(pp_preconditioner_full)) env%pp_preconditioner_full = &
     386           0 :          pp_preconditioner_full
     387           0 :       IF (PRESENT(qq_preconditioner_full)) env%qq_preconditioner_full = &
     388           0 :          qq_preconditioner_full
     389           0 :       IF (PRESENT(eps_convergence)) env%eps_convergence = eps_convergence
     390           0 :       IF (PRESENT(eps_filter)) env%eps_filter = eps_filter
     391           0 :       IF (PRESENT(max_iter)) env%max_iter = max_iter
     392             :       !IF (PRESENT(nspins)) env%nspins = nspins
     393           0 :       IF (PRESENT(conjugator)) env%conjugator = conjugator
     394           0 :       IF (PRESENT(matrix_ks)) env%matrix_ks => matrix_ks
     395           0 :       IF (PRESENT(matrix_p)) env%matrix_p => matrix_p
     396           0 :       IF (PRESENT(matrix_t)) env%matrix_t => matrix_t
     397           0 :       IF (PRESENT(matrix_v)) env%matrix_v => matrix_v
     398           0 :       IF (PRESENT(matrix_x_guess)) env%matrix_x_guess => matrix_x_guess
     399           0 :       IF (PRESENT(matrix_qp_template)) env%matrix_qp_template => &
     400           0 :          matrix_qp_template
     401           0 :       IF (PRESENT(matrix_pq_template)) env%matrix_pq_template => &
     402           0 :          matrix_pq_template
     403           0 :       IF (PRESENT(p_index_up)) env%p_index_up => p_index_up
     404           0 :       IF (PRESENT(q_index_up)) env%q_index_up => q_index_up
     405           0 :       IF (PRESENT(p_index_down)) env%p_index_down => p_index_down
     406           0 :       IF (PRESENT(q_index_down)) env%q_index_down => q_index_down
     407             : 
     408           0 :    END SUBROUTINE ct_step_env_set
     409             : 
     410             : ! **************************************************************************************************
     411             : !> \brief ...
     412             : !> \param env ...
     413             : ! **************************************************************************************************
     414           0 :    SUBROUTINE ct_step_env_clean(env)
     415             : 
     416             :       TYPE(ct_step_env_type)                             :: env
     417             : 
     418             : !INTEGER                                     :: ispin
     419             : 
     420           0 :       NULLIFY (env%para_env)
     421           0 :       NULLIFY (env%blacs_env)
     422             : 
     423             :       !DO ispin=1,env%nspins
     424           0 :       CALL dbcsr_release(env%matrix_x)
     425           0 :       CALL dbcsr_release(env%matrix_res)
     426             :       !CALL dbcsr_release(env%matrix_x(ispin))
     427             :       !CALL dbcsr_release(env%matrix_res(ispin))
     428             :       !ENDDO
     429             :       !DEALLOCATE(env%matrix_x,env%matrix_res)
     430             : 
     431           0 :       NULLIFY (env%p_index_up)
     432           0 :       NULLIFY (env%p_index_down)
     433           0 :       NULLIFY (env%q_index_up)
     434           0 :       NULLIFY (env%q_index_down)
     435             : 
     436           0 :       NULLIFY (env%matrix_ks)
     437           0 :       NULLIFY (env%matrix_p)
     438           0 :       NULLIFY (env%matrix_t)
     439           0 :       NULLIFY (env%matrix_v)
     440           0 :       NULLIFY (env%matrix_x_guess)
     441           0 :       NULLIFY (env%matrix_qp_template)
     442           0 :       NULLIFY (env%matrix_pq_template)
     443             : 
     444           0 :    END SUBROUTINE ct_step_env_clean
     445             : 
     446           0 : END MODULE ct_types
     447             :