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 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 input_section_types, ONLY: section_vals_get_subs_vals,&
24 : section_vals_type,&
25 : section_vals_val_get
26 : USE kinds, ONLY: default_string_length,&
27 : dp
28 : USE pw_methods, ONLY: pw_transfer
29 : USE pw_types, ONLY: pw_c1d_gs_type,&
30 : pw_r3d_rs_type
31 : USE qs_collocate_density, ONLY: calculate_ppl_grid,&
32 : calculate_rho_core,&
33 : calculate_rho_nlcc
34 : USE qs_environment_types, ONLY: get_qs_env,&
35 : qs_environment_type,&
36 : set_qs_env
37 : USE qs_ks_types, ONLY: get_ks_env,&
38 : qs_ks_did_change,&
39 : qs_ks_env_type,&
40 : set_ks_env
41 : USE qs_rho_methods, ONLY: qs_rho_rebuild
42 : USE qs_rho_types, ONLY: qs_rho_create,&
43 : qs_rho_type
44 : USE qs_scf_types, ONLY: scf_env_did_change
45 : USE skala_gpw_functional, ONLY: get_gauxc_section,&
46 : native_skala_gapw_composite_direct_ao,&
47 : native_skala_gapw_composite_reference,&
48 : skala_gapw_representation
49 : USE task_list_methods, ONLY: generate_qs_task_list
50 : USE task_list_types, ONLY: allocate_task_list,&
51 : deallocate_task_list,&
52 : task_list_type
53 : USE xc_input_constants, ONLY: skala_gapw_paw_one_center
54 : #include "./base/base_uses.f90"
55 :
56 : IMPLICIT NONE
57 : PRIVATE
58 :
59 : LOGICAL, PRIVATE, PARAMETER :: debug_this_module = .TRUE.
60 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qs_update_s_mstruct'
61 :
62 : PUBLIC :: qs_env_update_s_mstruct
63 : !***
64 : CONTAINS
65 :
66 : ! *****************************************************************************
67 : !> \brief updates the s_mstruct to reflect the new overlap structure,
68 : !> and also updates rho_core distribution.
69 : !> Should be called after the atoms have moved and the new overlap
70 : !> has been calculated.
71 : !> \param qs_env the environment to update
72 : !> \par History
73 : !> 07.2002 created [fawzi]
74 : !> \author Fawzi Mohamed
75 : ! **************************************************************************************************
76 28870 : SUBROUTINE qs_env_update_s_mstruct(qs_env)
77 : TYPE(qs_environment_type), POINTER :: qs_env
78 :
79 : CHARACTER(len=*), PARAMETER :: routineN = 'qs_env_update_s_mstruct'
80 :
81 : INTEGER :: handle, nk
82 : LOGICAL :: do_ppl
83 : REAL(KIND=dp) :: wtot
84 28870 : REAL(KIND=dp), ALLOCATABLE, DIMENSION(:) :: cw
85 : TYPE(dft_control_type), POINTER :: dft_control
86 : TYPE(pw_c1d_gs_type), POINTER :: rho_core, rho_nlcc_g
87 : TYPE(pw_r3d_rs_type), POINTER :: rho_nlcc, vppl, xcint_weights
88 :
89 28870 : CALL timeset(routineN, handle)
90 :
91 28870 : CPASSERT(ASSOCIATED(qs_env))
92 :
93 28870 : NULLIFY (dft_control)
94 : CALL get_qs_env(qs_env, &
95 28870 : dft_control=dft_control)
96 :
97 : ! *** updates rho core ***
98 28870 : NULLIFY (rho_core)
99 28870 : CALL get_qs_env(qs_env, rho_core=rho_core)
100 28870 : IF (dft_control%qs_control%gapw) THEN
101 2260 : qs_env%qs_charges%total_rho_core_rspace = qs_env%local_rho_set%rhoz_tot
102 : ! Initial CNEO quantum nuclear charge density is a simple Zeff sum.
103 : ! Later it will be calculated from numerical integration during SCF.
104 2260 : qs_env%qs_charges%total_rho1_hard_nuc = qs_env%local_rho_set%rhoz_cneo_tot
105 2260 : IF (dft_control%qs_control%gapw_control%nopaw_as_gpw) THEN
106 294 : CPASSERT(ASSOCIATED(rho_core))
107 : CALL calculate_rho_core(rho_core, &
108 294 : qs_env%qs_charges%total_rho_core_rspace, qs_env, only_nopaw=.TRUE.)
109 : ELSE
110 1966 : IF (ASSOCIATED(rho_core)) THEN
111 0 : CALL rho_core%release()
112 0 : DEALLOCATE (rho_core)
113 : END IF
114 : END IF
115 : ! force analytic ppl calculation
116 2260 : dft_control%qs_control%do_ppl_method = do_ppl_analytic
117 26610 : ELSE IF (dft_control%qs_control%semi_empirical) THEN
118 : !??
119 22252 : ELSE IF (dft_control%qs_control%dftb) THEN
120 : !??
121 18832 : ELSE IF (dft_control%qs_control%xtb) THEN
122 : !??
123 : ELSE
124 10576 : CPASSERT(ASSOCIATED(rho_core))
125 : CALL calculate_rho_core(rho_core, &
126 10576 : qs_env%qs_charges%total_rho_core_rspace, qs_env)
127 : END IF
128 :
129 : ! calculate local pseudopotential on grid
130 28870 : do_ppl = dft_control%qs_control%do_ppl_method == do_ppl_grid
131 28870 : IF (do_ppl) THEN
132 12 : NULLIFY (vppl)
133 12 : CALL get_qs_env(qs_env, vppl=vppl)
134 12 : CPASSERT(ASSOCIATED(vppl))
135 12 : CALL calculate_ppl_grid(vppl, qs_env)
136 : END IF
137 :
138 : ! compute the rho_nlcc
139 28870 : NULLIFY (rho_nlcc, rho_nlcc_g)
140 28870 : CALL get_qs_env(qs_env, rho_nlcc=rho_nlcc, rho_nlcc_g=rho_nlcc_g)
141 28870 : IF (ASSOCIATED(rho_nlcc)) THEN
142 136 : CALL calculate_rho_nlcc(rho_nlcc, qs_env)
143 136 : CALL pw_transfer(rho_nlcc, rho_nlcc_g)
144 : END IF
145 :
146 : ! compute the xcint_weights
147 28870 : IF (dft_control%qs_control%gapw .OR. dft_control%qs_control%gapw_xc) THEN
148 2650 : IF (dft_control%qs_control%gapw_control%accurate_xcint) THEN
149 670 : CALL get_qs_env(qs_env, xcint_weights=xcint_weights, nkind=nk)
150 2010 : ALLOCATE (cw(nk))
151 1978 : cw = 1.0_dp
152 : CALL calculate_rho_core(xcint_weights, wtot, qs_env, &
153 670 : dft_control%qs_control%gapw_control%aw, cw)
154 33514741 : xcint_weights%array = 1.0_dp + xcint_weights%array
155 1340 : DEALLOCATE (cw)
156 : END IF
157 : END IF
158 :
159 : ! allocates and creates the task_list
160 28870 : CALL qs_create_task_list(qs_env)
161 :
162 : ! *** environment for ddapc ***
163 28870 : IF (ASSOCIATED(qs_env%cp_ddapc_env)) THEN
164 138 : CALL cp_ddapc_release(qs_env%cp_ddapc_env)
165 138 : DEALLOCATE (qs_env%cp_ddapc_env)
166 : END IF
167 28870 : CALL cp_ddapc_init(qs_env)
168 :
169 : ! *** tell ks_env ***
170 28870 : CALL qs_ks_did_change(qs_env%ks_env, s_mstruct_changed=.TRUE.)
171 :
172 : ! *** Updates rho structure ***
173 28870 : CALL qs_env_rebuild_rho(qs_env=qs_env)
174 :
175 : ! *** tell scf_env ***
176 28870 : IF (ASSOCIATED(qs_env%scf_env)) THEN
177 19422 : CALL scf_env_did_change(qs_env%scf_env)
178 : END IF
179 :
180 28870 : CALL timestop(handle)
181 :
182 28870 : END SUBROUTINE qs_env_update_s_mstruct
183 :
184 : ! *****************************************************************************
185 : !> \brief ...
186 : !> \param qs_env ...
187 : ! **************************************************************************************************
188 28870 : SUBROUTINE qs_create_task_list(qs_env)
189 : TYPE(qs_environment_type), POINTER :: qs_env
190 :
191 : CHARACTER(len=*), PARAMETER :: routineN = 'qs_create_task_list'
192 :
193 : CHARACTER(LEN=default_string_length) :: basis_type
194 : INTEGER :: handle, isub
195 : LOGICAL :: composite_direct_ao, composite_reference, native_grid_diagnostics, &
196 : paw_one_center, skip_load_balance_distributed, soft_valid
197 : TYPE(dft_control_type), POINTER :: dft_control
198 : TYPE(qs_ks_env_type), POINTER :: ks_env
199 : TYPE(section_vals_type), POINTER :: gauxc_section, input, xc_section
200 : TYPE(task_list_type), POINTER :: task_list
201 :
202 28870 : CALL timeset(routineN, handle)
203 28870 : NULLIFY (ks_env, dft_control, gauxc_section, input, xc_section)
204 28870 : CALL get_qs_env(qs_env, ks_env=ks_env, dft_control=dft_control, input=input)
205 :
206 28870 : soft_valid = (dft_control%qs_control%gapw .OR. dft_control%qs_control%gapw_xc)
207 28870 : xc_section => section_vals_get_subs_vals(input, "DFT%XC")
208 28870 : composite_reference = native_skala_gapw_composite_reference(xc_section)
209 : composite_direct_ao = composite_reference .AND. &
210 28870 : native_skala_gapw_composite_direct_ao(xc_section)
211 28870 : paw_one_center = skala_gapw_representation(xc_section) == skala_gapw_paw_one_center
212 28870 : native_grid_diagnostics = .FALSE.
213 28870 : gauxc_section => get_gauxc_section(xc_section)
214 28870 : IF (ASSOCIATED(gauxc_section)) THEN
215 : CALL section_vals_val_get(gauxc_section, "NATIVE_GRID_DIAGNOSTICS", &
216 194 : l_val=native_grid_diagnostics)
217 : END IF
218 28870 : skip_load_balance_distributed = dft_control%qs_control%skip_load_balance_distributed
219 28870 : IF (.NOT. (dft_control%qs_control%semi_empirical &
220 : .OR. dft_control%qs_control%xtb &
221 : .OR. dft_control%qs_control%dftb)) THEN
222 : ! generate task lists (non-soft)
223 12836 : IF (.NOT. dft_control%qs_control%gapw .OR. composite_direct_ao .OR. &
224 : ((composite_reference .OR. paw_one_center) .AND. native_grid_diagnostics)) THEN
225 10586 : CALL get_ks_env(ks_env, task_list=task_list)
226 10586 : IF (.NOT. ASSOCIATED(task_list)) THEN
227 5190 : CALL allocate_task_list(task_list)
228 5190 : CALL set_ks_env(ks_env, task_list=task_list)
229 : END IF
230 : CALL generate_qs_task_list(ks_env, task_list, basis_type="ORB", &
231 : reorder_rs_grid_ranks=.TRUE., &
232 10586 : skip_load_balance_distributed=skip_load_balance_distributed)
233 : END IF
234 : ! generate the soft task list
235 12836 : IF (dft_control%qs_control%gapw .OR. dft_control%qs_control%gapw_xc) THEN
236 2650 : CALL get_ks_env(ks_env, task_list_soft=task_list)
237 2650 : IF (.NOT. ASSOCIATED(task_list)) THEN
238 1458 : CALL allocate_task_list(task_list)
239 1458 : CALL set_ks_env(ks_env, task_list_soft=task_list)
240 : END IF
241 : CALL generate_qs_task_list(ks_env, task_list, basis_type="ORB_SOFT", &
242 : reorder_rs_grid_ranks=.TRUE., &
243 2650 : skip_load_balance_distributed=skip_load_balance_distributed)
244 : END IF
245 : END IF
246 :
247 28870 : IF (dft_control%qs_control%do_kg) THEN
248 :
249 128 : IF (qs_env%kg_env%tnadd_method == kg_tnadd_embed .OR. &
250 : qs_env%kg_env%tnadd_method == kg_tnadd_embed_ri) THEN
251 :
252 94 : IF (ASSOCIATED(qs_env%kg_env%subset)) THEN
253 296 : DO isub = 1, qs_env%kg_env%nsubsets
254 296 : IF (ASSOCIATED(qs_env%kg_env%subset(isub)%task_list)) THEN
255 64 : CALL deallocate_task_list(qs_env%kg_env%subset(isub)%task_list)
256 : END IF
257 : END DO
258 : ELSE
259 0 : ALLOCATE (qs_env%kg_env%subset(qs_env%kg_env%nsubsets))
260 : END IF
261 :
262 94 : IF (soft_valid) THEN
263 12 : basis_type = "ORB_SOFT"
264 : ELSE
265 82 : basis_type = "ORB"
266 : END IF
267 :
268 296 : DO isub = 1, qs_env%kg_env%nsubsets
269 202 : CALL allocate_task_list(qs_env%kg_env%subset(isub)%task_list)
270 : ! generate the subset task list from the neighborlist
271 : CALL generate_qs_task_list(ks_env, qs_env%kg_env%subset(isub)%task_list, &
272 : basis_type=basis_type, &
273 : reorder_rs_grid_ranks=.FALSE., &
274 : skip_load_balance_distributed=skip_load_balance_distributed, &
275 296 : sab_orb_external=qs_env%kg_env%subset(isub)%sab_orb)
276 : END DO
277 :
278 : END IF
279 :
280 : END IF
281 :
282 28870 : CALL timestop(handle)
283 :
284 28870 : END SUBROUTINE qs_create_task_list
285 :
286 : ! *****************************************************************************
287 : !> \brief rebuilds the rho structure, making sure that everything is allocated
288 : !> and has the right size
289 : !> \param qs_env the environment in which rho should be rebuilt
290 : !> \param rebuild_ao if it is necessary to rebuild rho_ao. Defaults to true.
291 : !> \param rebuild_grids if it in necessary to rebuild rho_r and rho_g.
292 : !> Defaults to false.
293 : !> \par History
294 : !> 10.2002 created [fawzi]
295 : !> \author Fawzi Mohamed
296 : !> \note
297 : !> needs updated pw pools, s_mstruct and h.
298 : !> The use of p to keep the structure of h (needed for the forces)
299 : !> is ugly and should be removed.
300 : !> If necessary rho is created from scratch.
301 : ! **************************************************************************************************
302 28870 : SUBROUTINE qs_env_rebuild_rho(qs_env, rebuild_ao, rebuild_grids)
303 : TYPE(qs_environment_type), POINTER :: qs_env
304 : LOGICAL, INTENT(in), OPTIONAL :: rebuild_ao, rebuild_grids
305 :
306 : CHARACTER(len=*), PARAMETER :: routineN = 'qs_env_rebuild_rho'
307 :
308 : INTEGER :: handle
309 : LOGICAL :: do_admm, gapw_xc
310 : TYPE(dft_control_type), POINTER :: dft_control
311 : TYPE(qs_rho_type), POINTER :: rho, rho_external, rho_xc
312 :
313 28870 : NULLIFY (rho)
314 28870 : CALL timeset(routineN, handle)
315 :
316 : CALL get_qs_env(qs_env, &
317 : dft_control=dft_control, &
318 : rho=rho, &
319 : rho_xc=rho_xc, &
320 28870 : rho_external=rho_external)
321 :
322 28870 : gapw_xc = dft_control%qs_control%gapw_xc
323 28870 : do_admm = dft_control%do_admm
324 : CALL qs_rho_rebuild(rho, qs_env=qs_env, &
325 28870 : rebuild_ao=rebuild_ao, rebuild_grids=rebuild_grids)
326 :
327 28870 : IF (gapw_xc) THEN
328 : CALL qs_rho_rebuild(rho_xc, qs_env=qs_env, &
329 390 : rebuild_ao=rebuild_ao, rebuild_grids=rebuild_grids)
330 : END IF
331 :
332 : ! ZMP rebuilding external density
333 28870 : IF (dft_control%apply_external_density) THEN
334 4 : IF (.NOT. ASSOCIATED(rho_external)) THEN
335 4 : ALLOCATE (rho_external)
336 4 : CALL qs_rho_create(rho_external)
337 4 : CALL set_qs_env(qs_env, rho_external=rho_external)
338 : END IF
339 : CALL qs_rho_rebuild(rho_external, qs_env=qs_env, &
340 4 : rebuild_grids=rebuild_grids)
341 4 : dft_control%read_external_density = .TRUE.
342 : END IF
343 :
344 28870 : CALL timestop(handle)
345 :
346 28870 : END SUBROUTINE qs_env_rebuild_rho
347 :
348 : END MODULE qs_update_s_mstruct
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