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 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 10518 : SUBROUTINE wfs_release(snapshot)
127 : TYPE(qs_wf_snapshot_type), INTENT(INOUT) :: snapshot
128 :
129 10518 : 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 10518 : IF (ASSOCIATED(snapshot%rho_ao)) THEN
133 68 : CALL dbcsr_deallocate_matrix_set(snapshot%rho_ao)
134 : END IF
135 10518 : IF (ASSOCIATED(snapshot%rho_ao_kp)) THEN
136 6 : CALL dbcsr_deallocate_matrix_set(snapshot%rho_ao_kp)
137 : END IF
138 10518 : IF (ASSOCIATED(snapshot%overlap)) THEN
139 9416 : CALL dbcsr_deallocate_matrix(snapshot%overlap)
140 : END IF
141 10518 : 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 10518 : 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 7806 : SUBROUTINE wfi_retain(wf_history)
156 : TYPE(qs_wf_history_type), POINTER :: wf_history
157 :
158 7806 : CPASSERT(ASSOCIATED(wf_history))
159 7806 : wf_history%ref_count = wf_history%ref_count + 1
160 :
161 7806 : 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 22629 : SUBROUTINE wfi_release(wf_history)
172 : TYPE(qs_wf_history_type), POINTER :: wf_history
173 :
174 : INTEGER :: i
175 :
176 22629 : IF (ASSOCIATED(wf_history)) THEN
177 15216 : CPASSERT(wf_history%ref_count > 0)
178 15216 : wf_history%ref_count = wf_history%ref_count - 1
179 15216 : IF (wf_history%ref_count == 0) THEN
180 7410 : IF (ASSOCIATED(wf_history%past_states)) THEN
181 42385 : DO i = 1, SIZE(wf_history%past_states)
182 42385 : IF (ASSOCIATED(wf_history%past_states(i)%snapshot)) THEN
183 10518 : CALL wfs_release(wf_history%past_states(i)%snapshot)
184 10518 : DEALLOCATE (wf_history%past_states(i)%snapshot)
185 : END IF
186 : END DO
187 7410 : DEALLOCATE (wf_history%past_states)
188 : END IF
189 7410 : DEALLOCATE (wf_history)
190 : END IF
191 : END IF
192 22629 : NULLIFY (wf_history)
193 22629 : 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 50863 : 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 50863 : NULLIFY (res)
210 :
211 50863 : CPASSERT(ASSOCIATED(wf_history))
212 50863 : CPASSERT(ASSOCIATED(wf_history%past_states))
213 50863 : 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 50863 : wf_history%memory_depth) + 1)%snapshot
219 50863 : END FUNCTION wfi_get_snapshot
220 :
221 0 : END MODULE qs_wf_history_types
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