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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 of preconditioners 10 : !> \par History 11 : !> Separate types from construction and application 12 : !> \author Joost VandeVondele (09.2002) 13 : ! ************************************************************************************************** 14 : MODULE preconditioner_types 15 : USE cp_blacs_env, ONLY: cp_blacs_env_release,& 16 : cp_blacs_env_type 17 : USE cp_dbcsr_api, ONLY: dbcsr_deallocate_matrix,& 18 : dbcsr_p_type,& 19 : dbcsr_release_p,& 20 : dbcsr_type 21 : USE cp_fm_types, ONLY: cp_fm_release,& 22 : cp_fm_type 23 : USE input_constants, ONLY: cholesky_reduce,& 24 : ot_precond_solver_default 25 : USE kinds, ONLY: dp 26 : USE message_passing, ONLY: mp_para_env_release,& 27 : mp_para_env_type 28 : #include "./base/base_uses.f90" 29 : 30 : IMPLICIT NONE 31 : 32 : PRIVATE 33 : 34 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'preconditioner_types' 35 : 36 : PUBLIC :: preconditioner_type, preconditioner_p_type 37 : PUBLIC :: init_preconditioner 38 : PUBLIC :: preconditioner_in_use 39 : PUBLIC :: destroy_preconditioner 40 : 41 : ! ************************************************************************************************** 42 : TYPE preconditioner_type 43 : ! PRIVATE 44 : TYPE(dbcsr_type), POINTER :: sparse_matrix => NULL() 45 : TYPE(cp_fm_type), POINTER :: fm => NULL() 46 : TYPE(dbcsr_type), POINTER :: dbcsr_matrix => NULL() 47 : TYPE(dbcsr_type), POINTER :: max_ev_vector => NULL() 48 : TYPE(dbcsr_type), POINTER :: min_ev_vector => NULL() 49 : TYPE(dbcsr_p_type), POINTER, DIMENSION(:) :: inverse_history => NULL() 50 : TYPE(mp_para_env_type), POINTER :: para_env => NULL() 51 : TYPE(cp_blacs_env_type), POINTER :: ctxt => NULL() 52 : INTEGER :: in_use = -1, solver = -1, ihistory = -1, cholesky_use = -1 53 : REAL(KIND=dp), DIMENSION(:), POINTER :: occ_evals => NULL(), full_evals => NULL() 54 : REAL(KIND=dp) :: energy_gap = -1.0_dp 55 : REAL(KIND=dp) :: condition_num = -1.0_dp 56 : END TYPE preconditioner_type 57 : 58 : ! ************************************************************************************************** 59 : TYPE preconditioner_p_type 60 : TYPE(preconditioner_type), POINTER :: preconditioner => NULL() 61 : END TYPE preconditioner_p_type 62 : 63 : CONTAINS 64 : 65 : ! ************************************************************************************************** 66 : 67 : ! ************************************************************************************************** 68 : !> \brief ... 69 : !> \param preconditioner ... 70 : !> \return ... 71 : ! ************************************************************************************************** 72 294 : FUNCTION preconditioner_in_use(preconditioner) 73 : TYPE(preconditioner_type) :: preconditioner 74 : LOGICAL :: preconditioner_in_use 75 : 76 294 : preconditioner_in_use = .NOT. (preconditioner%in_use .EQ. 0) 77 294 : END FUNCTION 78 : 79 : ! ************************************************************************************************** 80 : !> \brief ... 81 : !> \param preconditioner_env ... 82 : !> \param para_env ... 83 : !> \param blacs_env ... 84 : ! ************************************************************************************************** 85 5934 : SUBROUTINE init_preconditioner(preconditioner_env, para_env, blacs_env) 86 : 87 : TYPE(preconditioner_type) :: preconditioner_env 88 : TYPE(mp_para_env_type), POINTER :: para_env 89 : TYPE(cp_blacs_env_type), POINTER :: blacs_env 90 : 91 5934 : NULLIFY (preconditioner_env%sparse_matrix) 92 5934 : NULLIFY (preconditioner_env%fm) 93 5934 : NULLIFY (preconditioner_env%dbcsr_matrix) 94 5934 : NULLIFY (preconditioner_env%occ_evals) 95 5934 : NULLIFY (preconditioner_env%full_evals) 96 5934 : NULLIFY (preconditioner_env%inverse_history) 97 5934 : NULLIFY (preconditioner_env%max_ev_vector) 98 5934 : NULLIFY (preconditioner_env%min_ev_vector) 99 5934 : preconditioner_env%solver = ot_precond_solver_default 100 5934 : preconditioner_env%para_env => para_env 101 5934 : preconditioner_env%ctxt => blacs_env 102 : !inverse is used for filtering in update set it to something huge to 103 : ! avoid filtering if the information is not available 104 5934 : preconditioner_env%condition_num = -1.0_dp 105 5934 : preconditioner_env%ihistory = 0 106 : 107 5934 : CALL preconditioner_env%para_env%retain() 108 5934 : CALL preconditioner_env%ctxt%retain() 109 : 110 5934 : END SUBROUTINE init_preconditioner 111 : 112 : ! ************************************************************************************************** 113 : !> \brief ... 114 : !> \param preconditioner_env ... 115 : ! ************************************************************************************************** 116 5934 : SUBROUTINE destroy_preconditioner(preconditioner_env) 117 : 118 : TYPE(preconditioner_type) :: preconditioner_env 119 : 120 : CHARACTER(len=*), PARAMETER :: routineN = 'destroy_preconditioner' 121 : 122 : INTEGER :: handle, i 123 : 124 5934 : CALL timeset(routineN, handle) 125 : 126 5934 : IF (ASSOCIATED(preconditioner_env%sparse_matrix)) THEN 127 2 : CALL dbcsr_deallocate_matrix(preconditioner_env%sparse_matrix) 128 2 : NULLIFY (preconditioner_env%sparse_matrix) 129 : END IF 130 : 131 5934 : IF (ASSOCIATED(preconditioner_env%fm)) THEN 132 1420 : CALL cp_fm_release(preconditioner_env%fm) 133 1420 : DEALLOCATE (preconditioner_env%fm) 134 : NULLIFY (preconditioner_env%fm) 135 : END IF 136 5934 : IF (ASSOCIATED(preconditioner_env%dbcsr_matrix)) THEN 137 3960 : CALL dbcsr_release_p(preconditioner_env%dbcsr_matrix) 138 : END IF 139 5934 : IF (ASSOCIATED(preconditioner_env%max_ev_vector)) THEN 140 1683 : CALL dbcsr_release_p(preconditioner_env%max_ev_vector) 141 : END IF 142 5934 : IF (ASSOCIATED(preconditioner_env%min_ev_vector)) THEN 143 1683 : CALL dbcsr_release_p(preconditioner_env%min_ev_vector) 144 : END IF 145 5934 : IF (ASSOCIATED(preconditioner_env%occ_evals)) THEN 146 3012 : DEALLOCATE (preconditioner_env%occ_evals) 147 : END IF 148 5934 : IF (ASSOCIATED(preconditioner_env%full_evals)) THEN 149 3012 : DEALLOCATE (preconditioner_env%full_evals) 150 : END IF 151 5934 : IF (ASSOCIATED(preconditioner_env%inverse_history)) THEN 152 0 : DO i = 1, SIZE(preconditioner_env%inverse_history) 153 0 : CALL dbcsr_release_p(preconditioner_env%inverse_history(i)%matrix) 154 : END DO 155 0 : DEALLOCATE (preconditioner_env%inverse_history) 156 : END IF 157 5934 : CALL mp_para_env_release(preconditioner_env%para_env) 158 5934 : CALL cp_blacs_env_release(preconditioner_env%ctxt) 159 : 160 5934 : preconditioner_env%in_use = 0 161 5934 : preconditioner_env%cholesky_use = cholesky_reduce 162 : 163 5934 : CALL timestop(handle) 164 : 165 5934 : END SUBROUTINE destroy_preconditioner 166 : 167 0 : END MODULE preconditioner_types 168 :