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 kinds, ONLY: default_string_length,&
24 : dp
25 : USE pw_methods, ONLY: pw_transfer
26 : USE pw_types, ONLY: pw_c1d_gs_type,&
27 : pw_r3d_rs_type
28 : USE qs_collocate_density, ONLY: calculate_ppl_grid,&
29 : calculate_rho_core,&
30 : calculate_rho_nlcc
31 : USE qs_environment_types, ONLY: get_qs_env,&
32 : qs_environment_type
33 : USE qs_ks_types, ONLY: get_ks_env,&
34 : qs_ks_did_change,&
35 : qs_ks_env_type,&
36 : set_ks_env
37 : USE qs_rho_methods, ONLY: qs_rho_rebuild
38 : USE qs_rho_types, ONLY: qs_rho_type
39 : USE qs_scf_types, ONLY: scf_env_did_change
40 : USE task_list_methods, ONLY: generate_qs_task_list
41 : USE task_list_types, ONLY: allocate_task_list,&
42 : deallocate_task_list,&
43 : task_list_type
44 : #include "./base/base_uses.f90"
45 :
46 : IMPLICIT NONE
47 : PRIVATE
48 :
49 : LOGICAL, PRIVATE, PARAMETER :: debug_this_module = .TRUE.
50 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qs_update_s_mstruct'
51 :
52 : PUBLIC :: qs_env_update_s_mstruct
53 : !***
54 : CONTAINS
55 :
56 : ! *****************************************************************************
57 : !> \brief updates the s_mstruct to reflect the new overlap structure,
58 : !> and also updates rho_core distribution.
59 : !> Should be called after the atoms have moved and the new overlap
60 : !> has been calculated.
61 : !> \param qs_env the environment to update
62 : !> \par History
63 : !> 07.2002 created [fawzi]
64 : !> \author Fawzi Mohamed
65 : ! **************************************************************************************************
66 23196 : SUBROUTINE qs_env_update_s_mstruct(qs_env)
67 : TYPE(qs_environment_type), POINTER :: qs_env
68 :
69 : CHARACTER(len=*), PARAMETER :: routineN = 'qs_env_update_s_mstruct'
70 :
71 : INTEGER :: handle, nk
72 : LOGICAL :: do_ppl
73 : REAL(KIND=dp) :: wtot
74 23196 : REAL(KIND=dp), ALLOCATABLE, DIMENSION(:) :: cw
75 : TYPE(dft_control_type), POINTER :: dft_control
76 : TYPE(pw_c1d_gs_type), POINTER :: rho_core, rho_nlcc_g
77 : TYPE(pw_r3d_rs_type), POINTER :: rho_nlcc, vppl, xcint_weights
78 :
79 23196 : CALL timeset(routineN, handle)
80 :
81 23196 : CPASSERT(ASSOCIATED(qs_env))
82 :
83 23196 : NULLIFY (dft_control)
84 : CALL get_qs_env(qs_env, &
85 23196 : dft_control=dft_control)
86 :
87 : ! *** updates rho core ***
88 23196 : NULLIFY (rho_core)
89 23196 : CALL get_qs_env(qs_env, rho_core=rho_core)
90 23196 : IF (dft_control%qs_control%gapw) THEN
91 1816 : qs_env%qs_charges%total_rho_core_rspace = qs_env%local_rho_set%rhoz_tot
92 : ! Initial CNEO quantum nuclear charge density is a simple Zeff sum.
93 : ! Later it will be calculated from numerical integration during SCF.
94 1816 : qs_env%qs_charges%total_rho1_hard_nuc = qs_env%local_rho_set%rhoz_cneo_tot
95 1816 : IF (dft_control%qs_control%gapw_control%nopaw_as_gpw) THEN
96 180 : CPASSERT(ASSOCIATED(rho_core))
97 : CALL calculate_rho_core(rho_core, &
98 180 : qs_env%qs_charges%total_rho_core_rspace, qs_env, only_nopaw=.TRUE.)
99 : ELSE
100 1636 : IF (ASSOCIATED(rho_core)) THEN
101 0 : CALL rho_core%release()
102 0 : DEALLOCATE (rho_core)
103 : END IF
104 : END IF
105 : ! force analytic ppl calculation
106 1816 : dft_control%qs_control%do_ppl_method = do_ppl_analytic
107 21380 : ELSE IF (dft_control%qs_control%semi_empirical) THEN
108 : !??
109 17022 : ELSE IF (dft_control%qs_control%dftb) THEN
110 : !??
111 14924 : ELSE IF (dft_control%qs_control%xtb) THEN
112 : !??
113 : ELSE
114 9348 : CPASSERT(ASSOCIATED(rho_core))
115 : CALL calculate_rho_core(rho_core, &
116 9348 : qs_env%qs_charges%total_rho_core_rspace, qs_env)
117 : END IF
118 :
119 : ! calculate local pseudopotential on grid
120 23196 : do_ppl = dft_control%qs_control%do_ppl_method == do_ppl_grid
121 23196 : IF (do_ppl) THEN
122 12 : NULLIFY (vppl)
123 12 : CALL get_qs_env(qs_env, vppl=vppl)
124 12 : CPASSERT(ASSOCIATED(vppl))
125 12 : CALL calculate_ppl_grid(vppl, qs_env)
126 : END IF
127 :
128 : ! compute the rho_nlcc
129 23196 : NULLIFY (rho_nlcc, rho_nlcc_g)
130 23196 : CALL get_qs_env(qs_env, rho_nlcc=rho_nlcc, rho_nlcc_g=rho_nlcc_g)
131 23196 : IF (ASSOCIATED(rho_nlcc)) THEN
132 48 : CALL calculate_rho_nlcc(rho_nlcc, qs_env)
133 48 : CALL pw_transfer(rho_nlcc, rho_nlcc_g)
134 : END IF
135 :
136 : ! compute the xcint_weights
137 23196 : IF (dft_control%qs_control%gapw .OR. dft_control%qs_control%gapw_xc) THEN
138 2146 : IF (dft_control%qs_control%gapw_control%accurate_xcint) THEN
139 372 : CALL get_qs_env(qs_env, xcint_weights=xcint_weights, nkind=nk)
140 1116 : ALLOCATE (cw(nk))
141 1156 : cw = 1.0_dp
142 : CALL calculate_rho_core(xcint_weights, wtot, qs_env, &
143 372 : dft_control%qs_control%gapw_control%aw, cw)
144 20389593 : xcint_weights%array = 1.0_dp + xcint_weights%array
145 744 : DEALLOCATE (cw)
146 : END IF
147 : END IF
148 :
149 : ! allocates and creates the task_list
150 23196 : CALL qs_create_task_list(qs_env)
151 :
152 : ! *** environment for ddapc ***
153 23196 : IF (ASSOCIATED(qs_env%cp_ddapc_env)) THEN
154 128 : CALL cp_ddapc_release(qs_env%cp_ddapc_env)
155 128 : DEALLOCATE (qs_env%cp_ddapc_env)
156 : END IF
157 23196 : CALL cp_ddapc_init(qs_env)
158 :
159 : ! *** tell ks_env ***
160 23196 : CALL qs_ks_did_change(qs_env%ks_env, s_mstruct_changed=.TRUE.)
161 :
162 : ! *** Updates rho structure ***
163 23196 : CALL qs_env_rebuild_rho(qs_env=qs_env)
164 :
165 : ! *** tell scf_env ***
166 23196 : IF (ASSOCIATED(qs_env%scf_env)) THEN
167 15158 : CALL scf_env_did_change(qs_env%scf_env)
168 : END IF
169 :
170 23196 : CALL timestop(handle)
171 :
172 23196 : END SUBROUTINE qs_env_update_s_mstruct
173 :
174 : ! *****************************************************************************
175 : !> \brief ...
176 : !> \param qs_env ...
177 : ! **************************************************************************************************
178 23196 : SUBROUTINE qs_create_task_list(qs_env)
179 : TYPE(qs_environment_type), POINTER :: qs_env
180 :
181 : CHARACTER(len=*), PARAMETER :: routineN = 'qs_create_task_list'
182 :
183 : CHARACTER(LEN=default_string_length) :: basis_type
184 : INTEGER :: handle, isub
185 : LOGICAL :: skip_load_balance_distributed, soft_valid
186 : TYPE(dft_control_type), POINTER :: dft_control
187 : TYPE(qs_ks_env_type), POINTER :: ks_env
188 : TYPE(task_list_type), POINTER :: task_list
189 :
190 23196 : CALL timeset(routineN, handle)
191 23196 : NULLIFY (ks_env, dft_control)
192 23196 : CALL get_qs_env(qs_env, ks_env=ks_env, dft_control=dft_control)
193 :
194 23196 : soft_valid = (dft_control%qs_control%gapw .OR. dft_control%qs_control%gapw_xc)
195 23196 : skip_load_balance_distributed = dft_control%qs_control%skip_load_balance_distributed
196 23196 : IF (.NOT. (dft_control%qs_control%semi_empirical &
197 : .OR. dft_control%qs_control%xtb &
198 : .OR. dft_control%qs_control%dftb)) THEN
199 : ! generate task lists (non-soft)
200 11164 : IF (.NOT. dft_control%qs_control%gapw) THEN
201 9348 : CALL get_ks_env(ks_env, task_list=task_list)
202 9348 : IF (.NOT. ASSOCIATED(task_list)) THEN
203 4398 : CALL allocate_task_list(task_list)
204 4398 : CALL set_ks_env(ks_env, task_list=task_list)
205 : END IF
206 : CALL generate_qs_task_list(ks_env, task_list, basis_type="ORB", &
207 : reorder_rs_grid_ranks=.TRUE., &
208 9348 : skip_load_balance_distributed=skip_load_balance_distributed)
209 : END IF
210 : ! generate the soft task list
211 11164 : IF (dft_control%qs_control%gapw .OR. dft_control%qs_control%gapw_xc) THEN
212 2146 : CALL get_ks_env(ks_env, task_list_soft=task_list)
213 2146 : IF (.NOT. ASSOCIATED(task_list)) THEN
214 1160 : CALL allocate_task_list(task_list)
215 1160 : CALL set_ks_env(ks_env, task_list_soft=task_list)
216 : END IF
217 : CALL generate_qs_task_list(ks_env, task_list, basis_type="ORB_SOFT", &
218 : reorder_rs_grid_ranks=.TRUE., &
219 2146 : skip_load_balance_distributed=skip_load_balance_distributed)
220 : END IF
221 : END IF
222 :
223 23196 : IF (dft_control%qs_control%do_kg) THEN
224 :
225 112 : IF (qs_env%kg_env%tnadd_method == kg_tnadd_embed .OR. &
226 : qs_env%kg_env%tnadd_method == kg_tnadd_embed_ri) THEN
227 :
228 82 : IF (ASSOCIATED(qs_env%kg_env%subset)) THEN
229 252 : DO isub = 1, qs_env%kg_env%nsubsets
230 170 : IF (ASSOCIATED(qs_env%kg_env%subset(isub)%task_list)) &
231 146 : CALL deallocate_task_list(qs_env%kg_env%subset(isub)%task_list)
232 : END DO
233 : ELSE
234 0 : ALLOCATE (qs_env%kg_env%subset(qs_env%kg_env%nsubsets))
235 : END IF
236 :
237 82 : IF (soft_valid) THEN
238 0 : basis_type = "ORB_SOFT"
239 : ELSE
240 82 : basis_type = "ORB"
241 : END IF
242 :
243 252 : DO isub = 1, qs_env%kg_env%nsubsets
244 170 : CALL allocate_task_list(qs_env%kg_env%subset(isub)%task_list)
245 : ! generate the subset task list from the neighborlist
246 : CALL generate_qs_task_list(ks_env, qs_env%kg_env%subset(isub)%task_list, &
247 : basis_type=basis_type, &
248 : reorder_rs_grid_ranks=.FALSE., &
249 : skip_load_balance_distributed=skip_load_balance_distributed, &
250 252 : sab_orb_external=qs_env%kg_env%subset(isub)%sab_orb)
251 : END DO
252 :
253 : END IF
254 :
255 : END IF
256 :
257 23196 : CALL timestop(handle)
258 :
259 23196 : END SUBROUTINE qs_create_task_list
260 :
261 : ! *****************************************************************************
262 : !> \brief rebuilds the rho structure, making sure that everything is allocated
263 : !> and has the right size
264 : !> \param qs_env the environment in which rho should be rebuilt
265 : !> \param rebuild_ao if it is necessary to rebuild rho_ao. Defaults to true.
266 : !> \param rebuild_grids if it in necessary to rebuild rho_r and rho_g.
267 : !> Defaults to false.
268 : !> \par History
269 : !> 10.2002 created [fawzi]
270 : !> \author Fawzi Mohamed
271 : !> \note
272 : !> needs updated pw pools, s_mstruct and h.
273 : !> The use of p to keep the structure of h (needed for the forces)
274 : !> is ugly and should be removed.
275 : !> If necessary rho is created from scratch.
276 : ! **************************************************************************************************
277 23196 : SUBROUTINE qs_env_rebuild_rho(qs_env, rebuild_ao, rebuild_grids)
278 : TYPE(qs_environment_type), POINTER :: qs_env
279 : LOGICAL, INTENT(in), OPTIONAL :: rebuild_ao, rebuild_grids
280 :
281 : CHARACTER(len=*), PARAMETER :: routineN = 'qs_env_rebuild_rho'
282 :
283 : INTEGER :: handle
284 : LOGICAL :: do_admm, gapw_xc
285 : TYPE(dft_control_type), POINTER :: dft_control
286 : TYPE(qs_rho_type), POINTER :: rho, rho_external, rho_xc
287 :
288 23196 : NULLIFY (rho)
289 23196 : CALL timeset(routineN, handle)
290 :
291 : CALL get_qs_env(qs_env, &
292 : dft_control=dft_control, &
293 : rho=rho, &
294 : rho_xc=rho_xc, &
295 23196 : rho_external=rho_external)
296 :
297 23196 : gapw_xc = dft_control%qs_control%gapw_xc
298 23196 : do_admm = dft_control%do_admm
299 : CALL qs_rho_rebuild(rho, qs_env=qs_env, &
300 23196 : rebuild_ao=rebuild_ao, rebuild_grids=rebuild_grids)
301 :
302 23196 : IF (gapw_xc) THEN
303 : CALL qs_rho_rebuild(rho_xc, qs_env=qs_env, &
304 330 : rebuild_ao=rebuild_ao, rebuild_grids=rebuild_grids)
305 : END IF
306 :
307 : ! ZMP rebuilding external density
308 23196 : IF (dft_control%apply_external_density) THEN
309 : CALL qs_rho_rebuild(rho_external, qs_env=qs_env, &
310 0 : rebuild_grids=rebuild_grids)
311 0 : dft_control%read_external_density = .TRUE.
312 : END IF
313 :
314 23196 : CALL timestop(handle)
315 :
316 23196 : END SUBROUTINE qs_env_rebuild_rho
317 :
318 : END MODULE qs_update_s_mstruct
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