Line data Source code
1 : !--------------------------------------------------------------------------------------------------!
2 : ! CP2K: A general program to perform molecular dynamics simulations !
3 : ! Copyright 2000-2026 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_cfm_types, ONLY: cp_cfm_release,&
18 : cp_cfm_type
19 : USE cp_dbcsr_api, ONLY: dbcsr_deallocate_matrix,&
20 : dbcsr_p_type,&
21 : dbcsr_type
22 : USE cp_dbcsr_operations, ONLY: dbcsr_deallocate_matrix_set
23 : USE cp_fm_types, ONLY: cp_fm_release,&
24 : cp_fm_type
25 : USE kinds, ONLY: dp
26 : USE pw_types, ONLY: pw_c1d_gs_type,&
27 : pw_r3d_rs_type
28 : USE qs_rho_types, ONLY: qs_rho_release,&
29 : qs_rho_type
30 : #include "./base/base_uses.f90"
31 :
32 : IMPLICIT NONE
33 : PRIVATE
34 :
35 : LOGICAL, PRIVATE, PARAMETER :: debug_this_module = .TRUE.
36 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qs_wf_history_types'
37 :
38 : PUBLIC :: qs_wf_snapshot_type, &
39 : qs_wf_history_type, qs_wf_history_p_type
40 : PUBLIC :: wfi_retain, wfi_release, wfi_get_snapshot
41 :
42 : ! **************************************************************************************************
43 : !> \brief represent a past snapshot of the wavefunction.
44 : !> some elements might not be associated (to spare memory)
45 : !> depending on how the snapshot was taken
46 : !> \param wf the wavefunctions
47 : !> \param rho_r the density in r space
48 : !> \param rho_g the density in g space
49 : !> \param rho_ao the density in ao space
50 : !> \param overlap the overlap matrix
51 : !> \param rho_frozen the frozen density structure
52 : !> \param dt the time of the snapshot (wrf to te previous snapshot!)
53 : !> \note
54 : !> keep track also of occupation numbers and energies?
55 : !> \par History
56 : !> 02.2003 created [fawzi]
57 : !> 02.2005 wf_mol added [MI]
58 : !> \author fawzi
59 : ! **************************************************************************************************
60 : TYPE qs_wf_snapshot_type
61 : TYPE(cp_fm_type), DIMENSION(:), POINTER :: wf => NULL()
62 : TYPE(pw_r3d_rs_type), DIMENSION(:), POINTER :: rho_r => NULL()
63 : TYPE(pw_c1d_gs_type), DIMENSION(:), POINTER :: rho_g => NULL()
64 : TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: rho_ao => NULL()
65 : TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: rho_ao_kp => NULL()
66 : TYPE(dbcsr_type), POINTER :: overlap => NULL()
67 : TYPE(cp_fm_type), DIMENSION(:, :, :), POINTER :: wf_kp => NULL()
68 : TYPE(cp_cfm_type), DIMENSION(:), POINTER :: overlap_cfm_kp => NULL()
69 : TYPE(qs_rho_type), POINTER :: rho_frozen => NULL()
70 : REAL(KIND=dp) :: dt = 0.0_dp
71 : END TYPE qs_wf_snapshot_type
72 :
73 : ! **************************************************************************************************
74 : !> \brief pointer to a snapshot
75 : !> \param snapshot the pointer to the snapshot
76 : !> \par History
77 : !> 02.2003 created [fawzi]
78 : !> \author fawzi
79 : ! **************************************************************************************************
80 : TYPE qs_wf_snapshot_p_type
81 : TYPE(qs_wf_snapshot_type), POINTER :: snapshot => NULL()
82 : END TYPE qs_wf_snapshot_p_type
83 :
84 : ! **************************************************************************************************
85 : !> \brief keeps track of the previous wavefunctions and can extrapolate them
86 : !> for the next step of md
87 : !> \param ref_cont reference count (see doc/ReferenceCounting.html)
88 : !> \param memory_depth how many snapshots should be stored
89 : !> \param last_state_index index of the latest snapshot
90 : !> \param past_states array with the past states (index starts at
91 : !> last_state_index)
92 : !> \param interpolation_method_nr the tag of the method used to
93 : !> extrapolate the new start state for qs
94 : !> \param snapshot_count number of snapshot taken so far (cumulative,
95 : !> can be bigger than the history depth)
96 : !> \note
97 : !> use a linked list for the past states ?
98 : !> \par History
99 : !> 02.2003 created [fawzi]
100 : !> \author fawzi
101 : ! **************************************************************************************************
102 : TYPE qs_wf_history_type
103 : INTEGER :: ref_count = -1, memory_depth = -1, last_state_index = -1, &
104 : interpolation_method_nr = -1, snapshot_count = -1
105 : LOGICAL :: store_wf = .FALSE., store_rho_r = .FALSE., store_rho_g = .FALSE., &
106 : store_rho_ao = .FALSE., store_rho_ao_kp = .FALSE., &
107 : store_overlap = .FALSE., store_wf_kp = .FALSE., store_overlap_kp = .FALSE., &
108 : store_frozen_density = .FALSE.
109 : TYPE(qs_wf_snapshot_p_type), DIMENSION(:), POINTER :: past_states => NULL()
110 : END TYPE qs_wf_history_type
111 :
112 : ! **************************************************************************************************
113 : !> \brief to create arrays of pointers to qs_wf_history_type
114 : !> \param wf_hist the pointer to the wf history
115 : !> \author fawzi
116 : ! **************************************************************************************************
117 : TYPE qs_wf_history_p_type
118 : TYPE(qs_wf_history_type), POINTER :: wf_history => NULL()
119 : END TYPE qs_wf_history_p_type
120 :
121 : CONTAINS
122 :
123 : ! **************************************************************************************************
124 : !> \brief releases a snapshot of a wavefunction (see doc/ReferenceCounting.html)
125 : !> \param snapshot the snapshot to release
126 : !> \par History
127 : !> 02.2003 created [fawzi]
128 : !> 02.2005 wf_mol added [MI]
129 : !> \author fawzi
130 : ! **************************************************************************************************
131 11358 : SUBROUTINE wfs_release(snapshot)
132 : TYPE(qs_wf_snapshot_type), INTENT(INOUT) :: snapshot
133 :
134 : INTEGER :: i, ic, ikp, ispin
135 :
136 11358 : CALL cp_fm_release(snapshot%wf)
137 : ! snapshot%rho_r & snapshot%rho_g is deallocated in wfs_update
138 : ! of qs_wf_history_methods, in case you wonder about it.
139 11358 : IF (ASSOCIATED(snapshot%rho_ao)) THEN
140 68 : CALL dbcsr_deallocate_matrix_set(snapshot%rho_ao)
141 : END IF
142 11358 : IF (ASSOCIATED(snapshot%rho_ao_kp)) THEN
143 12 : CALL dbcsr_deallocate_matrix_set(snapshot%rho_ao_kp)
144 : END IF
145 11358 : IF (ASSOCIATED(snapshot%overlap)) THEN
146 10044 : CALL dbcsr_deallocate_matrix(snapshot%overlap)
147 : END IF
148 11358 : IF (ASSOCIATED(snapshot%wf_kp)) THEN
149 1228 : DO ikp = 1, SIZE(snapshot%wf_kp, 1)
150 3292 : DO ic = 1, SIZE(snapshot%wf_kp, 2)
151 5840 : DO ispin = 1, SIZE(snapshot%wf_kp, 3)
152 4808 : CALL cp_fm_release(snapshot%wf_kp(ikp, ic, ispin))
153 : END DO
154 : END DO
155 : END DO
156 196 : DEALLOCATE (snapshot%wf_kp)
157 : END IF
158 11358 : IF (ASSOCIATED(snapshot%overlap_cfm_kp)) THEN
159 1228 : DO i = 1, SIZE(snapshot%overlap_cfm_kp)
160 1228 : CALL cp_cfm_release(snapshot%overlap_cfm_kp(i))
161 : END DO
162 196 : DEALLOCATE (snapshot%overlap_cfm_kp)
163 : END IF
164 11358 : IF (ASSOCIATED(snapshot%rho_frozen)) THEN
165 4 : CALL qs_rho_release(snapshot%rho_frozen)
166 4 : DEALLOCATE (snapshot%rho_frozen)
167 : END IF
168 :
169 11358 : END SUBROUTINE wfs_release
170 :
171 : ! **************************************************************************************************
172 : !> \brief retains a wf history (see doc/ReferenceCounting.html)
173 : !> \param wf_history the wf_history to retain
174 : !> \par History
175 : !> 02.2003 created [fawzi]
176 : !> \author fawzi
177 : ! **************************************************************************************************
178 8124 : SUBROUTINE wfi_retain(wf_history)
179 : TYPE(qs_wf_history_type), POINTER :: wf_history
180 :
181 8124 : CPASSERT(ASSOCIATED(wf_history))
182 8124 : wf_history%ref_count = wf_history%ref_count + 1
183 :
184 8124 : END SUBROUTINE wfi_retain
185 :
186 : ! **************************************************************************************************
187 : !> \brief releases a wf_history of a wavefunction
188 : !> (see doc/ReferenceCounting.html)
189 : !> \param wf_history the wf_history to release
190 : !> \par History
191 : !> 02.2003 created [fawzi]
192 : !> \author fawzi
193 : ! **************************************************************************************************
194 23583 : SUBROUTINE wfi_release(wf_history)
195 : TYPE(qs_wf_history_type), POINTER :: wf_history
196 :
197 : INTEGER :: i
198 :
199 23583 : IF (ASSOCIATED(wf_history)) THEN
200 15852 : CPASSERT(wf_history%ref_count > 0)
201 15852 : wf_history%ref_count = wf_history%ref_count - 1
202 15852 : IF (wf_history%ref_count == 0) THEN
203 7728 : IF (ASSOCIATED(wf_history%past_states)) THEN
204 44679 : DO i = 1, SIZE(wf_history%past_states)
205 44679 : IF (ASSOCIATED(wf_history%past_states(i)%snapshot)) THEN
206 11358 : CALL wfs_release(wf_history%past_states(i)%snapshot)
207 11358 : DEALLOCATE (wf_history%past_states(i)%snapshot)
208 : END IF
209 : END DO
210 7728 : DEALLOCATE (wf_history%past_states)
211 : END IF
212 7728 : DEALLOCATE (wf_history)
213 : END IF
214 : END IF
215 23583 : NULLIFY (wf_history)
216 23583 : END SUBROUTINE wfi_release
217 :
218 : ! **************************************************************************************************
219 : !> \brief returns a snapshot, the first being the latest snapshot
220 : !> \param wf_history the plage where to get the snapshot
221 : !> \param wf_index the index of the snapshot you want
222 : !> \return ...
223 : !> \par History
224 : !> 12.2002 created [fawzi]
225 : !> \author fawzi
226 : ! **************************************************************************************************
227 54189 : FUNCTION wfi_get_snapshot(wf_history, wf_index) RESULT(res)
228 : TYPE(qs_wf_history_type), POINTER :: wf_history
229 : INTEGER, INTENT(in) :: wf_index
230 : TYPE(qs_wf_snapshot_type), POINTER :: res
231 :
232 54189 : NULLIFY (res)
233 :
234 54189 : CPASSERT(ASSOCIATED(wf_history))
235 54189 : CPASSERT(ASSOCIATED(wf_history%past_states))
236 54189 : IF (wf_index > wf_history%memory_depth .OR. wf_index > wf_history%snapshot_count) THEN
237 0 : CPABORT("")
238 : END IF
239 : res => wf_history%past_states( &
240 : MODULO(wf_history%snapshot_count + 1 - wf_index, &
241 54189 : wf_history%memory_depth) + 1)%snapshot
242 54189 : END FUNCTION wfi_get_snapshot
243 :
244 0 : END MODULE qs_wf_history_types
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