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 qs_environment methods that use many other modules
10 : !> \par History
11 : !> 09.2002 created [fawzi]
12 : !> - local atom distribution (25.06.2003,MK)
13 : !> \author Fawzi Mohamed
14 : ! *****************************************************************************
15 : MODULE qs_update_s_mstruct
16 : USE cp_control_types, ONLY: dft_control_type
17 : USE cp_ddapc_types, ONLY: cp_ddapc_release
18 : USE cp_ddapc_util, ONLY: cp_ddapc_init
19 : USE input_constants, ONLY: do_ppl_analytic,&
20 : do_ppl_grid,&
21 : kg_tnadd_embed,&
22 : kg_tnadd_embed_ri
23 : USE pw_methods, ONLY: pw_transfer
24 : USE pw_types, ONLY: pw_c1d_gs_type,&
25 : pw_r3d_rs_type
26 : USE qs_collocate_density, ONLY: calculate_ppl_grid,&
27 : calculate_rho_core,&
28 : calculate_rho_nlcc
29 : USE qs_environment_types, ONLY: get_qs_env,&
30 : qs_environment_type
31 : USE qs_ks_types, ONLY: get_ks_env,&
32 : qs_ks_did_change,&
33 : qs_ks_env_type,&
34 : set_ks_env
35 : USE qs_rho_methods, ONLY: qs_rho_rebuild
36 : USE qs_rho_types, ONLY: qs_rho_type
37 : USE qs_scf_types, ONLY: scf_env_did_change
38 : USE task_list_methods, ONLY: generate_qs_task_list
39 : USE task_list_types, ONLY: allocate_task_list,&
40 : deallocate_task_list,&
41 : task_list_type
42 : #include "./base/base_uses.f90"
43 :
44 : IMPLICIT NONE
45 : PRIVATE
46 :
47 : LOGICAL, PRIVATE, PARAMETER :: debug_this_module = .TRUE.
48 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qs_update_s_mstruct'
49 :
50 : PUBLIC :: qs_env_update_s_mstruct
51 : !***
52 : CONTAINS
53 :
54 : ! *****************************************************************************
55 : !> \brief updates the s_mstruct to reflect the new overlap structure,
56 : !> and also updates rho_core distribution.
57 : !> Should be called after the atoms have moved and the new overlap
58 : !> has been calculated.
59 : !> \param qs_env the environment to update
60 : !> \par History
61 : !> 07.2002 created [fawzi]
62 : !> \author Fawzi Mohamed
63 : ! **************************************************************************************************
64 22374 : SUBROUTINE qs_env_update_s_mstruct(qs_env)
65 : TYPE(qs_environment_type), POINTER :: qs_env
66 :
67 : CHARACTER(len=*), PARAMETER :: routineN = 'qs_env_update_s_mstruct'
68 :
69 : INTEGER :: handle
70 : LOGICAL :: do_ppl
71 : TYPE(dft_control_type), POINTER :: dft_control
72 : TYPE(pw_c1d_gs_type), POINTER :: rho_core, rho_nlcc_g
73 : TYPE(pw_r3d_rs_type), POINTER :: rho_nlcc, vppl
74 :
75 22374 : CALL timeset(routineN, handle)
76 :
77 22374 : CPASSERT(ASSOCIATED(qs_env))
78 :
79 22374 : NULLIFY (dft_control)
80 : CALL get_qs_env(qs_env, &
81 22374 : dft_control=dft_control)
82 :
83 : ! *** updates rho core ***
84 22374 : NULLIFY (rho_core)
85 22374 : CALL get_qs_env(qs_env, rho_core=rho_core)
86 22374 : IF (dft_control%qs_control%gapw) THEN
87 1382 : qs_env%qs_charges%total_rho_core_rspace = qs_env%local_rho_set%rhoz_tot
88 1382 : IF (dft_control%qs_control%gapw_control%nopaw_as_gpw) THEN
89 166 : CPASSERT(ASSOCIATED(rho_core))
90 : CALL calculate_rho_core(rho_core, &
91 166 : qs_env%qs_charges%total_rho_core_rspace, qs_env, only_nopaw=.TRUE.)
92 : ELSE
93 1216 : IF (ASSOCIATED(rho_core)) THEN
94 0 : CALL rho_core%release()
95 0 : DEALLOCATE (rho_core)
96 : END IF
97 : END IF
98 : ! force analytic ppl calculation
99 1382 : dft_control%qs_control%do_ppl_method = do_ppl_analytic
100 20992 : ELSE IF (dft_control%qs_control%semi_empirical) THEN
101 : !??
102 16656 : ELSE IF (dft_control%qs_control%dftb) THEN
103 : !??
104 14558 : ELSE IF (dft_control%qs_control%xtb) THEN
105 : !??
106 : ELSE
107 9218 : CPASSERT(ASSOCIATED(rho_core))
108 : CALL calculate_rho_core(rho_core, &
109 9218 : qs_env%qs_charges%total_rho_core_rspace, qs_env)
110 : END IF
111 :
112 : ! calculate local pseudopotential on grid
113 22374 : do_ppl = dft_control%qs_control%do_ppl_method == do_ppl_grid
114 22374 : IF (do_ppl) THEN
115 12 : NULLIFY (vppl)
116 12 : CALL get_qs_env(qs_env, vppl=vppl)
117 12 : CPASSERT(ASSOCIATED(vppl))
118 12 : CALL calculate_ppl_grid(vppl, qs_env)
119 : END IF
120 :
121 : ! compute the rho_nlcc
122 22374 : NULLIFY (rho_nlcc, rho_nlcc_g)
123 22374 : CALL get_qs_env(qs_env, rho_nlcc=rho_nlcc, rho_nlcc_g=rho_nlcc_g)
124 22374 : IF (ASSOCIATED(rho_nlcc)) THEN
125 36 : CALL calculate_rho_nlcc(rho_nlcc, qs_env)
126 36 : CALL pw_transfer(rho_nlcc, rho_nlcc_g)
127 : END IF
128 :
129 : ! allocates and creates the task_list
130 22374 : CALL qs_create_task_list(qs_env)
131 :
132 : ! *** environment for ddapc ***
133 22374 : IF (ASSOCIATED(qs_env%cp_ddapc_env)) THEN
134 128 : CALL cp_ddapc_release(qs_env%cp_ddapc_env)
135 128 : DEALLOCATE (qs_env%cp_ddapc_env)
136 : END IF
137 22374 : CALL cp_ddapc_init(qs_env)
138 :
139 : ! *** tell ks_env ***
140 22374 : CALL qs_ks_did_change(qs_env%ks_env, s_mstruct_changed=.TRUE.)
141 :
142 : ! *** Updates rho structure ***
143 22374 : CALL qs_env_rebuild_rho(qs_env=qs_env)
144 :
145 : ! *** tell scf_env ***
146 22374 : IF (ASSOCIATED(qs_env%scf_env)) THEN
147 14602 : CALL scf_env_did_change(qs_env%scf_env)
148 : END IF
149 :
150 22374 : CALL timestop(handle)
151 :
152 22374 : END SUBROUTINE qs_env_update_s_mstruct
153 :
154 : ! *****************************************************************************
155 : !> \brief ...
156 : !> \param qs_env ...
157 : ! **************************************************************************************************
158 22374 : SUBROUTINE qs_create_task_list(qs_env)
159 : TYPE(qs_environment_type), POINTER :: qs_env
160 :
161 : CHARACTER(len=*), PARAMETER :: routineN = 'qs_create_task_list'
162 :
163 : INTEGER :: handle, isub
164 : LOGICAL :: skip_load_balance_distributed, soft_valid
165 : TYPE(dft_control_type), POINTER :: dft_control
166 : TYPE(qs_ks_env_type), POINTER :: ks_env
167 : TYPE(task_list_type), POINTER :: task_list
168 :
169 22374 : CALL timeset(routineN, handle)
170 22374 : NULLIFY (ks_env, dft_control)
171 22374 : CALL get_qs_env(qs_env, ks_env=ks_env, dft_control=dft_control)
172 :
173 22374 : skip_load_balance_distributed = dft_control%qs_control%skip_load_balance_distributed
174 22374 : IF (.NOT. (dft_control%qs_control%semi_empirical &
175 : .OR. dft_control%qs_control%xtb &
176 : .OR. dft_control%qs_control%dftb)) THEN
177 : ! generate task lists (non-soft)
178 10600 : IF (.NOT. dft_control%qs_control%gapw) THEN
179 9218 : CALL get_ks_env(ks_env, task_list=task_list)
180 9218 : IF (.NOT. ASSOCIATED(task_list)) THEN
181 4324 : CALL allocate_task_list(task_list)
182 4324 : CALL set_ks_env(ks_env, task_list=task_list)
183 : END IF
184 : CALL generate_qs_task_list(ks_env, task_list, &
185 : reorder_rs_grid_ranks=.TRUE., soft_valid=.FALSE., &
186 9218 : skip_load_balance_distributed=skip_load_balance_distributed)
187 : END IF
188 : ! generate the soft task list
189 10600 : IF (dft_control%qs_control%gapw .OR. dft_control%qs_control%gapw_xc) THEN
190 1624 : CALL get_ks_env(ks_env, task_list_soft=task_list)
191 1624 : IF (.NOT. ASSOCIATED(task_list)) THEN
192 938 : CALL allocate_task_list(task_list)
193 938 : CALL set_ks_env(ks_env, task_list_soft=task_list)
194 : END IF
195 : CALL generate_qs_task_list(ks_env, task_list, &
196 : reorder_rs_grid_ranks=.TRUE., soft_valid=.TRUE., &
197 1624 : skip_load_balance_distributed=skip_load_balance_distributed)
198 : END IF
199 : END IF
200 :
201 22374 : IF (dft_control%qs_control%do_kg) THEN
202 112 : soft_valid = (dft_control%qs_control%gapw .OR. dft_control%qs_control%gapw_xc)
203 :
204 112 : IF (qs_env%kg_env%tnadd_method == kg_tnadd_embed .OR. &
205 : qs_env%kg_env%tnadd_method == kg_tnadd_embed_ri) THEN
206 :
207 82 : IF (ASSOCIATED(qs_env%kg_env%subset)) THEN
208 252 : DO isub = 1, qs_env%kg_env%nsubsets
209 170 : IF (ASSOCIATED(qs_env%kg_env%subset(isub)%task_list)) &
210 146 : CALL deallocate_task_list(qs_env%kg_env%subset(isub)%task_list)
211 : END DO
212 : ELSE
213 0 : ALLOCATE (qs_env%kg_env%subset(qs_env%kg_env%nsubsets))
214 : END IF
215 :
216 252 : DO isub = 1, qs_env%kg_env%nsubsets
217 170 : CALL allocate_task_list(qs_env%kg_env%subset(isub)%task_list)
218 : ! generate the subset task list from the neighborlist
219 : CALL generate_qs_task_list(ks_env, qs_env%kg_env%subset(isub)%task_list, &
220 : reorder_rs_grid_ranks=.FALSE., soft_valid=soft_valid, &
221 : skip_load_balance_distributed=skip_load_balance_distributed, &
222 252 : sab_orb_external=qs_env%kg_env%subset(isub)%sab_orb)
223 : END DO
224 :
225 : END IF
226 :
227 : END IF
228 :
229 22374 : CALL timestop(handle)
230 :
231 22374 : END SUBROUTINE qs_create_task_list
232 :
233 : ! *****************************************************************************
234 : !> \brief rebuilds the rho structure, making sure that everything is allocated
235 : !> and has the right size
236 : !> \param qs_env the environment in which rho should be rebuilt
237 : !> \param rebuild_ao if it is necessary to rebuild rho_ao. Defaults to true.
238 : !> \param rebuild_grids if it in necessary to rebuild rho_r and rho_g.
239 : !> Defaults to false.
240 : !> \par History
241 : !> 10.2002 created [fawzi]
242 : !> \author Fawzi Mohamed
243 : !> \note
244 : !> needs updated pw pools, s_mstruct and h.
245 : !> The use of p to keep the structure of h (needed for the forces)
246 : !> is ugly and should be removed.
247 : !> If necessary rho is created from scratch.
248 : ! **************************************************************************************************
249 22374 : SUBROUTINE qs_env_rebuild_rho(qs_env, rebuild_ao, rebuild_grids)
250 : TYPE(qs_environment_type), POINTER :: qs_env
251 : LOGICAL, INTENT(in), OPTIONAL :: rebuild_ao, rebuild_grids
252 :
253 : CHARACTER(len=*), PARAMETER :: routineN = 'qs_env_rebuild_rho'
254 :
255 : INTEGER :: handle
256 : LOGICAL :: do_admm, gapw_xc
257 : TYPE(dft_control_type), POINTER :: dft_control
258 : TYPE(qs_rho_type), POINTER :: rho, rho_external, rho_xc
259 :
260 22374 : NULLIFY (rho)
261 22374 : CALL timeset(routineN, handle)
262 :
263 : CALL get_qs_env(qs_env, &
264 : dft_control=dft_control, &
265 : rho=rho, &
266 : rho_xc=rho_xc, &
267 22374 : rho_external=rho_external)
268 :
269 22374 : gapw_xc = dft_control%qs_control%gapw_xc
270 22374 : do_admm = dft_control%do_admm
271 : CALL qs_rho_rebuild(rho, qs_env=qs_env, &
272 22374 : rebuild_ao=rebuild_ao, rebuild_grids=rebuild_grids)
273 :
274 22374 : IF (gapw_xc) THEN
275 : CALL qs_rho_rebuild(rho_xc, qs_env=qs_env, &
276 242 : rebuild_ao=rebuild_ao, rebuild_grids=rebuild_grids)
277 : END IF
278 :
279 : ! ZMP rebuilding external density
280 22374 : IF (dft_control%apply_external_density) THEN
281 : CALL qs_rho_rebuild(rho_external, qs_env=qs_env, &
282 0 : rebuild_grids=rebuild_grids)
283 0 : dft_control%read_external_density = .TRUE.
284 : END IF
285 :
286 22374 : CALL timestop(handle)
287 :
288 22374 : END SUBROUTINE qs_env_rebuild_rho
289 :
290 : END MODULE qs_update_s_mstruct
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