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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 interpolate the wavefunctions to speed up the convergence when 10 : !> doing MD 11 : !> \par History 12 : !> 12.2002 created [fawzi] 13 : !> 02.2005 wf_mol added [MI] 14 : !> \author fawzi 15 : ! ************************************************************************************************** 16 : MODULE qs_wf_history_types 17 : USE cp_dbcsr_api, ONLY: dbcsr_deallocate_matrix,& 18 : dbcsr_p_type,& 19 : dbcsr_type 20 : USE cp_dbcsr_operations, ONLY: dbcsr_deallocate_matrix_set 21 : USE cp_fm_types, ONLY: cp_fm_release,& 22 : cp_fm_type 23 : USE kinds, ONLY: dp 24 : USE pw_types, ONLY: pw_c1d_gs_type,& 25 : pw_r3d_rs_type 26 : USE qs_rho_types, ONLY: qs_rho_release,& 27 : qs_rho_type 28 : #include "./base/base_uses.f90" 29 : 30 : IMPLICIT NONE 31 : PRIVATE 32 : 33 : LOGICAL, PRIVATE, PARAMETER :: debug_this_module = .TRUE. 34 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qs_wf_history_types' 35 : 36 : PUBLIC :: qs_wf_snapshot_type, & 37 : qs_wf_history_type, qs_wf_history_p_type 38 : PUBLIC :: wfi_retain, wfi_release, wfi_get_snapshot 39 : 40 : ! ************************************************************************************************** 41 : !> \brief represent a past snapshot of the wavefunction. 42 : !> some elements might not be associated (to spare memory) 43 : !> depending on how the snapshot was taken 44 : !> \param wf the wavefunctions 45 : !> \param rho_r the density in r space 46 : !> \param rho_g the density in g space 47 : !> \param rho_ao the density in ao space 48 : !> \param overlap the overlap matrix 49 : !> \param rho_frozen the frozen density structure 50 : !> \param dt the time of the snapshot (wrf to te previous snapshot!) 51 : !> \note 52 : !> keep track also of occupation numbers and energies? 53 : !> \par History 54 : !> 02.2003 created [fawzi] 55 : !> 02.2005 wf_mol added [MI] 56 : !> \author fawzi 57 : ! ************************************************************************************************** 58 : TYPE qs_wf_snapshot_type 59 : TYPE(cp_fm_type), DIMENSION(:), POINTER :: wf => NULL() 60 : TYPE(pw_r3d_rs_type), DIMENSION(:), POINTER :: rho_r => NULL() 61 : TYPE(pw_c1d_gs_type), DIMENSION(:), POINTER :: rho_g => NULL() 62 : TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: rho_ao => NULL() 63 : TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: rho_ao_kp => NULL() 64 : TYPE(dbcsr_type), POINTER :: overlap => NULL() 65 : TYPE(qs_rho_type), POINTER :: rho_frozen => NULL() 66 : REAL(KIND=dp) :: dt = 0.0_dp 67 : END TYPE qs_wf_snapshot_type 68 : 69 : ! ************************************************************************************************** 70 : !> \brief pointer to a snapshot 71 : !> \param snapshot the pointer to the snapshot 72 : !> \par History 73 : !> 02.2003 created [fawzi] 74 : !> \author fawzi 75 : ! ************************************************************************************************** 76 : TYPE qs_wf_snapshot_p_type 77 : TYPE(qs_wf_snapshot_type), POINTER :: snapshot => NULL() 78 : END TYPE qs_wf_snapshot_p_type 79 : 80 : ! ************************************************************************************************** 81 : !> \brief keeps track of the previous wavefunctions and can extrapolate them 82 : !> for the next step of md 83 : !> \param ref_cont reference count (see doc/ReferenceCounting.html) 84 : !> \param memory_depth how many snapshots should be stored 85 : !> \param last_state_index index of the latest snapshot 86 : !> \param past_states array with the past states (index starts at 87 : !> last_state_index) 88 : !> \param interpolation_method_nr the tag of the method used to 89 : !> extrapolate the new start state for qs 90 : !> \param snapshot_count number of snapshot taken so far (cumulative, 91 : !> can be bigger than the history depth) 92 : !> \note 93 : !> use a linked list for the past states ? 94 : !> \par History 95 : !> 02.2003 created [fawzi] 96 : !> \author fawzi 97 : ! ************************************************************************************************** 98 : TYPE qs_wf_history_type 99 : INTEGER :: ref_count = -1, memory_depth = -1, last_state_index = -1, & 100 : interpolation_method_nr = -1, snapshot_count = -1 101 : LOGICAL :: store_wf = .FALSE., store_rho_r = .FALSE., store_rho_g = .FALSE., & 102 : store_rho_ao = .FALSE., store_rho_ao_kp = .FALSE., & 103 : store_overlap = .FALSE., store_frozen_density = .FALSE. 104 : TYPE(qs_wf_snapshot_p_type), DIMENSION(:), POINTER :: past_states => NULL() 105 : END TYPE qs_wf_history_type 106 : 107 : ! ************************************************************************************************** 108 : !> \brief to create arrays of pointers to qs_wf_history_type 109 : !> \param wf_hist the pointer to the wf history 110 : !> \author fawzi 111 : ! ************************************************************************************************** 112 : TYPE qs_wf_history_p_type 113 : TYPE(qs_wf_history_type), POINTER :: wf_history => NULL() 114 : END TYPE qs_wf_history_p_type 115 : 116 : CONTAINS 117 : 118 : ! ************************************************************************************************** 119 : !> \brief releases a snapshot of a wavefunction (see doc/ReferenceCounting.html) 120 : !> \param snapshot the snapshot to release 121 : !> \par History 122 : !> 02.2003 created [fawzi] 123 : !> 02.2005 wf_mol added [MI] 124 : !> \author fawzi 125 : ! ************************************************************************************************** 126 9380 : SUBROUTINE wfs_release(snapshot) 127 : TYPE(qs_wf_snapshot_type), INTENT(INOUT) :: snapshot 128 : 129 9380 : CALL cp_fm_release(snapshot%wf) 130 : ! snapshot%rho_r & snapshot%rho_g is deallocated in wfs_update 131 : ! of qs_wf_history_methods, in case you wonder about it. 132 9380 : IF (ASSOCIATED(snapshot%rho_ao)) THEN 133 68 : CALL dbcsr_deallocate_matrix_set(snapshot%rho_ao) 134 : END IF 135 9380 : IF (ASSOCIATED(snapshot%rho_ao_kp)) THEN 136 6 : CALL dbcsr_deallocate_matrix_set(snapshot%rho_ao_kp) 137 : END IF 138 9380 : IF (ASSOCIATED(snapshot%overlap)) THEN 139 8278 : CALL dbcsr_deallocate_matrix(snapshot%overlap) 140 : END IF 141 9380 : IF (ASSOCIATED(snapshot%rho_frozen)) THEN 142 4 : CALL qs_rho_release(snapshot%rho_frozen) 143 4 : DEALLOCATE (snapshot%rho_frozen) 144 : END IF 145 : 146 9380 : END SUBROUTINE wfs_release 147 : 148 : ! ************************************************************************************************** 149 : !> \brief retains a wf history (see doc/ReferenceCounting.html) 150 : !> \param wf_history the wf_history to retain 151 : !> \par History 152 : !> 02.2003 created [fawzi] 153 : !> \author fawzi 154 : ! ************************************************************************************************** 155 6988 : SUBROUTINE wfi_retain(wf_history) 156 : TYPE(qs_wf_history_type), POINTER :: wf_history 157 : 158 6988 : CPASSERT(ASSOCIATED(wf_history)) 159 6988 : wf_history%ref_count = wf_history%ref_count + 1 160 : 161 6988 : END SUBROUTINE wfi_retain 162 : 163 : ! ************************************************************************************************** 164 : !> \brief releases a wf_history of a wavefunction 165 : !> (see doc/ReferenceCounting.html) 166 : !> \param wf_history the wf_history to release 167 : !> \par History 168 : !> 02.2003 created [fawzi] 169 : !> \author fawzi 170 : ! ************************************************************************************************** 171 20193 : SUBROUTINE wfi_release(wf_history) 172 : TYPE(qs_wf_history_type), POINTER :: wf_history 173 : 174 : INTEGER :: i 175 : 176 20193 : IF (ASSOCIATED(wf_history)) THEN 177 13580 : CPASSERT(wf_history%ref_count > 0) 178 13580 : wf_history%ref_count = wf_history%ref_count - 1 179 13580 : IF (wf_history%ref_count == 0) THEN 180 6592 : IF (ASSOCIATED(wf_history%past_states)) THEN 181 37565 : DO i = 1, SIZE(wf_history%past_states) 182 37565 : IF (ASSOCIATED(wf_history%past_states(i)%snapshot)) THEN 183 9380 : CALL wfs_release(wf_history%past_states(i)%snapshot) 184 9380 : DEALLOCATE (wf_history%past_states(i)%snapshot) 185 : END IF 186 : END DO 187 6592 : DEALLOCATE (wf_history%past_states) 188 : END IF 189 6592 : DEALLOCATE (wf_history) 190 : END IF 191 : END IF 192 20193 : NULLIFY (wf_history) 193 20193 : END SUBROUTINE wfi_release 194 : 195 : ! ************************************************************************************************** 196 : !> \brief returns a snapshot, the first being the latest snapshot 197 : !> \param wf_history the plage where to get the snapshot 198 : !> \param wf_index the index of the snapshot you want 199 : !> \return ... 200 : !> \par History 201 : !> 12.2002 created [fawzi] 202 : !> \author fawzi 203 : ! ************************************************************************************************** 204 42535 : FUNCTION wfi_get_snapshot(wf_history, wf_index) RESULT(res) 205 : TYPE(qs_wf_history_type), POINTER :: wf_history 206 : INTEGER, INTENT(in) :: wf_index 207 : TYPE(qs_wf_snapshot_type), POINTER :: res 208 : 209 42535 : NULLIFY (res) 210 : 211 42535 : CPASSERT(ASSOCIATED(wf_history)) 212 42535 : CPASSERT(ASSOCIATED(wf_history%past_states)) 213 42535 : IF (wf_index > wf_history%memory_depth .OR. wf_index > wf_history%snapshot_count) THEN 214 0 : CPABORT("") 215 : END IF 216 : res => wf_history%past_states( & 217 : MODULO(wf_history%snapshot_count + 1 - wf_index, & 218 42535 : wf_history%memory_depth) + 1)%snapshot 219 42535 : END FUNCTION wfi_get_snapshot 220 : 221 0 : END MODULE qs_wf_history_types