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qs_environment_methods.F
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1!--------------------------------------------------------------------------------------------------!
2! CP2K: A general program to perform molecular dynamics simulations !
3! Copyright 2000-2024 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! **************************************************************************************************
15MODULE qs_environment_methods
16 USE atomic_kind_types, ONLY: atomic_kind_type
17 USE cell_types, ONLY: cell_type
18 USE cp_blacs_env, ONLY: cp_blacs_env_type
19 USE cp_control_types, ONLY: dft_control_type
20 USE cp_dbcsr_operations, ONLY: cp_dbcsr_dist2d_to_dist
21 USE dbcsr_api, ONLY: dbcsr_distribution_type
22 USE distribution_2d_types, ONLY: distribution_2d_release,&
23 distribution_2d_type
24 USE distribution_methods, ONLY: distribute_molecules_2d
25 USE ewald_environment_types, ONLY: ewald_environment_type
26 USE ewald_pw_methods, ONLY: ewald_pw_grid_update
27 USE ewald_pw_types, ONLY: ewald_pw_type
28 USE input_constants, ONLY: do_ppl_grid
29 USE kinds, ONLY: dp
30 USE message_passing, ONLY: mp_para_env_type
31 USE molecule_kind_types, ONLY: molecule_kind_type
32 USE molecule_types, ONLY: molecule_type
33 USE particle_types, ONLY: particle_type
34 USE pw_env_methods, ONLY: pw_env_create,&
35 pw_env_rebuild
36 USE pw_env_types, ONLY: pw_env_get,&
37 pw_env_release,&
38 pw_env_type
39 USE pw_pool_types, ONLY: pw_pool_type
40 USE pw_types, ONLY: pw_c1d_gs_type,&
41 pw_r3d_rs_type
42 USE qs_charges_types, ONLY: qs_charges_create,&
43 qs_charges_type
44 USE qs_environment_types, ONLY: get_qs_env,&
45 qs_environment_type,&
46 set_qs_env
47 USE qs_kind_types, ONLY: has_nlcc,&
48 qs_kind_type
49 USE qs_ks_types, ONLY: get_ks_env,&
50 qs_ks_env_type,&
51 set_ks_env
52 USE qs_matrix_pools, ONLY: mpools_rebuild_fm_pools
53 USE qs_outer_scf, ONLY: outer_loop_variables_count
54 USE qs_rho0_ggrid, ONLY: rho0_s_grid_create
55 USE qs_rho0_types, ONLY: rho0_mpole_type
56 USE scf_control_types, ONLY: scf_control_type
57#include "./base/base_uses.f90"
58
59 IMPLICIT NONE
60 PRIVATE
61
62 LOGICAL, PRIVATE, PARAMETER :: debug_this_module = .true.
63 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qs_environment_methods'
64
65 PUBLIC :: qs_env_rebuild_pw_env, &
66 qs_env_setup, &
67 qs_env_time_update
68!***
69CONTAINS
70
71! **************************************************************************************************
72!> \brief initializes various components of the qs_env, that need only
73!> atomic_kind_set, cell, dft_control, scf_control, c(i)%nmo,
74!> c(i)%nao, and particle_set to be initialized.
75!> The previous components of qs_env must be valid.
76!> Initializes pools, charges and pw_env.
77!> \param qs_env the qs_env to set up
78!> \par History
79!> 10.2002 created [fawzi]
80!> \author Fawzi Mohamed
81! **************************************************************************************************
82 SUBROUTINE qs_env_setup(qs_env)
83
84 TYPE(qs_environment_type), POINTER :: qs_env
85
86 CHARACTER(len=*), PARAMETER :: routinen = 'qs_env_setup'
87
88 INTEGER :: handle, nhistory, nvariables
89 REAL(kind=dp), DIMENSION(:, :), POINTER :: gradient_history, outer_scf_history, &
90 variable_history
91 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
92 TYPE(cell_type), POINTER :: cell
93 TYPE(cp_blacs_env_type), POINTER :: blacs_env
94 TYPE(dbcsr_distribution_type), POINTER :: dbcsr_dist
95 TYPE(dft_control_type), POINTER :: dft_control
96 TYPE(distribution_2d_type), POINTER :: distribution_2d
97 TYPE(molecule_kind_type), DIMENSION(:), POINTER :: molecule_kind_set
98 TYPE(molecule_type), DIMENSION(:), POINTER :: molecule_set
99 TYPE(mp_para_env_type), POINTER :: para_env
100 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
101 TYPE(qs_charges_type), POINTER :: qs_charges
102 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
103 TYPE(qs_ks_env_type), POINTER :: ks_env
104 TYPE(scf_control_type), POINTER :: scf_control
105
106 CALL timeset(routinen, handle)
107
108 NULLIFY (qs_kind_set, atomic_kind_set, dft_control, scf_control, qs_charges, para_env, &
109 distribution_2d, molecule_kind_set, molecule_set, particle_set, cell, &
110 ks_env, blacs_env)
111
112 CALL get_qs_env(qs_env=qs_env, &
113 qs_kind_set=qs_kind_set, &
114 atomic_kind_set=atomic_kind_set, &
115 dft_control=dft_control, &
116 molecule_kind_set=molecule_kind_set, &
117 molecule_set=molecule_set, &
118 particle_set=particle_set, &
119 scf_control=scf_control, &
120 para_env=para_env, &
121 blacs_env=blacs_env, &
122 cell=cell, &
123 ks_env=ks_env)
124
125 cpassert(ASSOCIATED(qs_kind_set))
126 cpassert(ASSOCIATED(atomic_kind_set))
127 cpassert(ASSOCIATED(dft_control))
128 cpassert(ASSOCIATED(scf_control))
129 ! allocate qs_charges
130 ALLOCATE (qs_charges)
131 CALL qs_charges_create(qs_charges, nspins=dft_control%nspins)
132 CALL set_qs_env(qs_env, qs_charges=qs_charges)
133
134 ! outer scf setup
135 IF (scf_control%outer_scf%have_scf) THEN
136 nvariables = outer_loop_variables_count(scf_control)
137 nhistory = scf_control%outer_scf%extrapolation_order
138 ALLOCATE (outer_scf_history(nvariables, nhistory))
139 ALLOCATE (gradient_history(nvariables, 2))
140 gradient_history = 0.0_dp
141 ALLOCATE (variable_history(nvariables, 2))
142 variable_history = 0.0_dp
143 CALL set_qs_env(qs_env, outer_scf_history=outer_scf_history, &
144 gradient_history=gradient_history, &
145 variable_history=variable_history)
146 CALL set_qs_env(qs_env, outer_scf_ihistory=0)
147 END IF
148
149 ! set up pw_env
150 CALL qs_env_rebuild_pw_env(qs_env)
151
152 ! rebuilds fm_pools
153
154 ! XXXX should get rid of the mpools
155 IF (ASSOCIATED(qs_env%mos)) THEN
156 CALL mpools_rebuild_fm_pools(qs_env%mpools, mos=qs_env%mos, &
157 blacs_env=blacs_env, para_env=para_env)
158 END IF
159
160 ! create 2d distribution
161
162 CALL distribute_molecules_2d(cell=cell, &
163 atomic_kind_set=atomic_kind_set, &
164 qs_kind_set=qs_kind_set, &
165 particle_set=particle_set, &
166 molecule_kind_set=molecule_kind_set, &
167 molecule_set=molecule_set, &
168 distribution_2d=distribution_2d, &
169 blacs_env=blacs_env, &
170 force_env_section=qs_env%input)
171
172 ! and use it to create the dbcsr_dist, which should be the sole user of distribution_2d by now.
173 ALLOCATE (dbcsr_dist)
174 CALL cp_dbcsr_dist2d_to_dist(distribution_2d, dbcsr_dist)
175 CALL set_ks_env(ks_env, dbcsr_dist=dbcsr_dist)
176
177 ! also keep distribution_2d in qs_env
178 CALL set_ks_env(ks_env, distribution_2d=distribution_2d)
179 CALL distribution_2d_release(distribution_2d)
180
181 CALL timestop(handle)
182
183 END SUBROUTINE qs_env_setup
184
185! **************************************************************************************************
186!> \brief rebuilds the pw_env in the given qs_env, allocating it if necessary
187!> \param qs_env the qs_env whose pw_env has to be rebuilt
188!> \par History
189!> 10.2002 created [fawzi]
190!> \author Fawzi Mohamed
191! **************************************************************************************************
192 SUBROUTINE qs_env_rebuild_pw_env(qs_env)
193 TYPE(qs_environment_type), POINTER :: qs_env
194
195 CHARACTER(len=*), PARAMETER :: routinen = 'qs_env_rebuild_pw_env'
196
197 INTEGER :: handle
198 LOGICAL :: nlcc
199 TYPE(cell_type), POINTER :: cell
200 TYPE(dft_control_type), POINTER :: dft_control
201 TYPE(ewald_environment_type), POINTER :: ewald_env
202 TYPE(ewald_pw_type), POINTER :: ewald_pw
203 TYPE(pw_c1d_gs_type), POINTER :: rho_core, rho_nlcc_g
204 TYPE(pw_env_type), POINTER :: new_pw_env
205 TYPE(pw_pool_type), POINTER :: auxbas_pw_pool
206 TYPE(pw_r3d_rs_type), POINTER :: embed_pot, external_vxc, rho_nlcc, &
207 spin_embed_pot, v_hartree_rspace, vee, &
208 vppl
209 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
210 TYPE(qs_ks_env_type), POINTER :: ks_env
211 TYPE(rho0_mpole_type), POINTER :: rho0_mpole
212
213 CALL timeset(routinen, handle)
214 ! rebuild pw_env
215 NULLIFY (dft_control, cell, ks_env, v_hartree_rspace, auxbas_pw_pool)
216 NULLIFY (rho0_mpole)
217 NULLIFY (ewald_env, ewald_pw, new_pw_env, external_vxc, rho_core, rho_nlcc, rho_nlcc_g, vee, vppl, &
218 embed_pot, spin_embed_pot)
219
220 CALL get_qs_env(qs_env, ks_env=ks_env, pw_env=new_pw_env)
221 IF (.NOT. ASSOCIATED(new_pw_env)) THEN
222 CALL pw_env_create(new_pw_env)
223 CALL set_ks_env(ks_env, pw_env=new_pw_env)
224 CALL pw_env_release(new_pw_env)
225 END IF
226
227 CALL get_qs_env(qs_env, pw_env=new_pw_env, dft_control=dft_control, &
228 cell=cell)
229
230 IF (any(new_pw_env%cell_hmat /= cell%hmat)) THEN
231 ! only rebuild if necessary
232 new_pw_env%cell_hmat = cell%hmat
233 CALL pw_env_rebuild(new_pw_env, qs_env=qs_env)
234
235 ! reallocate rho_core
236 CALL get_qs_env(qs_env, pw_env=new_pw_env, rho_core=rho_core)
237 cpassert(ASSOCIATED(new_pw_env))
238 IF (dft_control%qs_control%gapw) THEN
239 IF (ASSOCIATED(rho_core)) THEN
240 CALL rho_core%release()
241 DEALLOCATE (rho_core)
242 END IF
243 IF (dft_control%qs_control%gapw_control%nopaw_as_gpw) THEN
244 ALLOCATE (rho_core)
245 CALL pw_env_get(new_pw_env, auxbas_pw_pool=auxbas_pw_pool)
246 CALL auxbas_pw_pool%create_pw(rho_core)
247 CALL set_ks_env(ks_env, rho_core=rho_core)
248 END IF
249 CALL get_qs_env(qs_env=qs_env, rho0_mpole=rho0_mpole)
250 CALL rho0_s_grid_create(new_pw_env, rho0_mpole)
251 ELSE IF (dft_control%qs_control%semi_empirical) THEN
252 IF (dft_control%qs_control%se_control%do_ewald .OR. &
253 dft_control%qs_control%se_control%do_ewald_gks) THEN
254 ! rebuild Ewald environment
255 CALL get_qs_env(qs_env=qs_env, ewald_env=ewald_env, ewald_pw=ewald_pw)
256 CALL ewald_pw_grid_update(ewald_pw, ewald_env, cell%hmat)
257 END IF
258 ELSE IF (dft_control%qs_control%dftb) THEN
259 IF (dft_control%qs_control%dftb_control%do_ewald) THEN
260 ! rebuild Ewald environment
261 CALL get_qs_env(qs_env=qs_env, ewald_env=ewald_env, ewald_pw=ewald_pw)
262 CALL ewald_pw_grid_update(ewald_pw, ewald_env, cell%hmat)
263 END IF
264 ELSE IF (dft_control%qs_control%xtb) THEN
265 IF (dft_control%qs_control%xtb_control%do_ewald) THEN
266 ! rebuild Ewald environment
267 CALL get_qs_env(qs_env=qs_env, ewald_env=ewald_env, ewald_pw=ewald_pw)
268 CALL ewald_pw_grid_update(ewald_pw, ewald_env, cell%hmat)
269 END IF
270 ELSE
271 IF (ASSOCIATED(rho_core)) THEN
272 CALL rho_core%release()
273 DEALLOCATE (rho_core)
274 END IF
275 ALLOCATE (rho_core)
276 CALL pw_env_get(new_pw_env, auxbas_pw_pool=auxbas_pw_pool)
277 CALL auxbas_pw_pool%create_pw(rho_core)
278 CALL set_ks_env(ks_env, rho_core=rho_core)
279 END IF
280
281 ! reallocate vppl (realspace grid of local pseudopotential
282 IF (dft_control%qs_control%do_ppl_method == do_ppl_grid) THEN
283 NULLIFY (vppl)
284 CALL get_qs_env(qs_env, pw_env=new_pw_env, vppl=vppl)
285 IF (ASSOCIATED(vppl)) THEN
286 CALL vppl%release()
287 ELSE
288 ALLOCATE (vppl)
289 END IF
290 CALL pw_env_get(new_pw_env, auxbas_pw_pool=auxbas_pw_pool)
291 CALL auxbas_pw_pool%create_pw(vppl)
292 CALL set_ks_env(ks_env, vppl=vppl)
293 END IF
294
295 ! reallocate rho_nlcc
296 CALL get_qs_env(qs_env=qs_env, qs_kind_set=qs_kind_set)
297 nlcc = has_nlcc(qs_kind_set)
298 IF (nlcc) THEN
299 ! the realspace version
300 NULLIFY (rho_nlcc)
301 CALL get_qs_env(qs_env, pw_env=new_pw_env, rho_nlcc=rho_nlcc)
302 IF (ASSOCIATED(rho_nlcc)) THEN
303 CALL rho_nlcc%release()
304 ELSE
305 ALLOCATE (rho_nlcc)
306 END IF
307 CALL pw_env_get(new_pw_env, auxbas_pw_pool=auxbas_pw_pool)
308 CALL auxbas_pw_pool%create_pw(rho_nlcc)
309 CALL set_ks_env(ks_env, rho_nlcc=rho_nlcc)
310 ! the g-space version
311 NULLIFY (rho_nlcc_g)
312 CALL get_qs_env(qs_env, pw_env=new_pw_env, rho_nlcc_g=rho_nlcc_g)
313 IF (ASSOCIATED(rho_nlcc_g)) THEN
314 CALL rho_nlcc_g%release()
315 ELSE
316 ALLOCATE (rho_nlcc_g)
317 END IF
318 CALL pw_env_get(new_pw_env, auxbas_pw_pool=auxbas_pw_pool)
319 CALL auxbas_pw_pool%create_pw(rho_nlcc_g)
320 CALL set_ks_env(ks_env, rho_nlcc_g=rho_nlcc_g)
321 END IF
322
323 ! reallocate vee: external electrostatic potential
324 IF (dft_control%apply_external_potential) THEN
325 NULLIFY (vee)
326 CALL get_qs_env(qs_env, pw_env=new_pw_env, vee=vee)
327 IF (ASSOCIATED(vee)) THEN
328 CALL vee%release()
329 DEALLOCATE (vee)
330 END IF
331 ALLOCATE (vee)
332 CALL pw_env_get(new_pw_env, auxbas_pw_pool=auxbas_pw_pool)
333 CALL auxbas_pw_pool%create_pw(vee)
334 CALL set_ks_env(ks_env, vee=vee)
335 dft_control%eval_external_potential = .true.
336 END IF
337
338 ! ZMP Reallocate external_vxc: external vxc potential
339 IF (dft_control%apply_external_vxc) THEN
340 NULLIFY (external_vxc)
341 CALL get_qs_env(qs_env, pw_env=new_pw_env, external_vxc=external_vxc)
342 IF (ASSOCIATED(external_vxc)) THEN
343 CALL external_vxc%release()
344 ELSE
345 ALLOCATE (external_vxc)
346 END IF
347 CALL pw_env_get(new_pw_env, auxbas_pw_pool=auxbas_pw_pool)
348 CALL auxbas_pw_pool%create_pw(external_vxc)
349 CALL set_qs_env(qs_env, external_vxc=external_vxc)
350 dft_control%read_external_vxc = .true.
351 END IF
352
353 ! Embedding Reallocate: embed_pot
354 IF (dft_control%apply_embed_pot) THEN
355 NULLIFY (embed_pot)
356 CALL get_qs_env(qs_env, pw_env=new_pw_env, embed_pot=embed_pot)
357 IF (ASSOCIATED(embed_pot)) THEN
358 CALL embed_pot%release()
359 ELSE
360 ALLOCATE (embed_pot)
361 END IF
362 CALL pw_env_get(new_pw_env, auxbas_pw_pool=auxbas_pw_pool)
363 CALL auxbas_pw_pool%create_pw(embed_pot)
364 CALL set_qs_env(qs_env, embed_pot=embed_pot)
365
366 NULLIFY (spin_embed_pot)
367 CALL get_qs_env(qs_env, pw_env=new_pw_env, spin_embed_pot=spin_embed_pot)
368 IF (ASSOCIATED(spin_embed_pot)) THEN
369 CALL spin_embed_pot%release()
370 DEALLOCATE (spin_embed_pot)
371 ELSE
372 ALLOCATE (spin_embed_pot)
373 END IF
374 CALL pw_env_get(new_pw_env, auxbas_pw_pool=auxbas_pw_pool)
375 CALL auxbas_pw_pool%create_pw(spin_embed_pot)
376 CALL set_qs_env(qs_env, spin_embed_pot=spin_embed_pot)
377 END IF
378
379 CALL get_ks_env(ks_env, v_hartree_rspace=v_hartree_rspace)
380 IF (ASSOCIATED(v_hartree_rspace)) THEN
381 CALL v_hartree_rspace%release()
382 DEALLOCATE (v_hartree_rspace)
383 END IF
384 CALL get_qs_env(qs_env, pw_env=new_pw_env)
385 CALL pw_env_get(new_pw_env, auxbas_pw_pool=auxbas_pw_pool)
386 ALLOCATE (v_hartree_rspace)
387 CALL auxbas_pw_pool%create_pw(v_hartree_rspace)
388 CALL set_ks_env(ks_env, v_hartree_rspace=v_hartree_rspace)
389 END IF
390
391 !update the time in the poisson environment, to update time dependant constraints
392 new_pw_env%poisson_env%parameters%dbc_params%time = qs_env%sim_time
393
394 CALL timestop(handle)
395
396 END SUBROUTINE qs_env_rebuild_pw_env
397
398! **************************************************************************************************
399!> \brief ...
400!> \param qs_env ...
401!> \param time ...
402!> \param itimes ...
403! **************************************************************************************************
404 SUBROUTINE qs_env_time_update(qs_env, time, itimes)
405 TYPE(qs_environment_type), POINTER :: qs_env
406 REAL(kind=dp), INTENT(IN) :: time
407 INTEGER, INTENT(IN) :: itimes
408
409 TYPE(dft_control_type), POINTER :: dft_control
410
411 qs_env%sim_time = time
412 qs_env%sim_step = itimes
413
414 CALL get_qs_env(qs_env=qs_env, dft_control=dft_control)
415
416 IF (dft_control%apply_external_potential) THEN
417 IF (.NOT. dft_control%expot_control%static) THEN
418 dft_control%eval_external_potential = .true.
419 END IF
420 END IF
421
422 END SUBROUTINE qs_env_time_update
423
424END MODULE qs_environment_methods
atomic_kind_types
Define the atomic kind types and their sub types.
Definition atomic_kind_types.F:23
cell_types
Handles all functions related to the CELL.
Definition cell_types.F:15
cp_blacs_env
methods related to the blacs parallel environment
Definition cp_blacs_env.F:15
cp_control_types
Defines control structures, which contain the parameters and the settings for the DFT-based calculati...
Definition cp_control_types.F:12
cp_dbcsr_operations
DBCSR operations in CP2K.
Definition cp_dbcsr_operations.F:18
cp_dbcsr_operations::cp_dbcsr_dist2d_to_dist
subroutine, public cp_dbcsr_dist2d_to_dist(dist2d, dist)
Creates a DBCSR distribution from a distribution_2d.
Definition cp_dbcsr_operations.F:611
distribution_2d_types
stores a mapping of 2D info (e.g. matrix) on a 2D processor distribution (i.e. blacs grid) where cpus...
Definition distribution_2d_types.F:15
distribution_2d_types::distribution_2d_release
subroutine, public distribution_2d_release(distribution_2d)
...
Definition distribution_2d_types.F:230
distribution_methods
Distribution methods for atoms, particles, or molecules.
Definition distribution_methods.F:15
distribution_methods::distribute_molecules_2d
subroutine, public distribute_molecules_2d(cell, atomic_kind_set, particle_set, qs_kind_set, molecule_kind_set, molecule_set, distribution_2d, blacs_env, force_env_section)
Distributes the particle pairs creating a 2d distribution optimally suited for quickstep.
Definition distribution_methods.F:475
ewald_environment_types
Definition ewald_environment_types.F:14
ewald_pw_methods
pw_methods
Definition ewald_pw_methods.F:12
ewald_pw_methods::ewald_pw_grid_update
subroutine, public ewald_pw_grid_update(ewald_pw, ewald_env, cell_hmat)
Rescales pw_grids for given box, if necessary.
Definition ewald_pw_methods.F:62
ewald_pw_types
pw_types
Definition ewald_pw_types.F:12
input_constants
collects all constants needed in input so that they can be used without circular dependencies
Definition input_constants.F:17
input_constants::do_ppl_grid
integer, parameter, public do_ppl_grid
Definition input_constants.F:274
kinds
Defines the basic variable types.
Definition kinds.F:23
kinds::dp
integer, parameter, public dp
Definition kinds.F:34
message_passing
Interface to the message passing library MPI.
Definition message_passing.F:23
molecule_kind_types
Define the molecule kind structure types and the corresponding functionality.
Definition molecule_kind_types.F:16
molecule_types
Define the data structure for the molecule information.
Definition molecule_types.F:16
particle_types
Define the data structure for the particle information.
Definition particle_types.F:19
pw_env_methods
methods of pw_env that have dependence on qs_env
Definition pw_env_methods.F:17
pw_env_methods::pw_env_rebuild
subroutine, public pw_env_rebuild(pw_env, qs_env, external_para_env)
rebuilds the pw_env data (necessary if cell or cutoffs change)
Definition pw_env_methods.F:160
pw_env_methods::pw_env_create
subroutine, public pw_env_create(pw_env)
creates a pw_env, if qs_env is given calls pw_env_rebuild
Definition pw_env_methods.F:129
pw_env_types
container for various plainwaves related things
Definition pw_env_types.F:14
pw_env_types::pw_env_release
subroutine, public pw_env_release(pw_env, para_env)
releases the given pw_env (see doc/ReferenceCounting.html)
Definition pw_env_types.F:176
pw_env_types::pw_env_get
subroutine, public pw_env_get(pw_env, pw_pools, cube_info, gridlevel_info, auxbas_pw_pool, auxbas_grid, auxbas_rs_desc, auxbas_rs_grid, rs_descs, rs_grids, xc_pw_pool, vdw_pw_pool, poisson_env, interp_section)
returns the various attributes of the pw env
Definition pw_env_types.F:113
pw_pool_types
Manages a pool of grids (to be used for example as tmp objects), but can also be used to instantiate ...
Definition pw_pool_types.F:24
pw_types
Definition pw_types.F:24
qs_charges_types
container for information about total charges on the grids
Definition qs_charges_types.F:14
qs_charges_types::qs_charges_create
subroutine, public qs_charges_create(qs_charges, nspins, total_rho_core_rspace, total_rho_gspace)
creates a charges object
Definition qs_charges_types.F:64
qs_environment_methods
qs_environment methods that use many other modules
Definition qs_environment_methods.F:15
qs_environment_methods::qs_env_time_update
subroutine, public qs_env_time_update(qs_env, time, itimes)
...
Definition qs_environment_methods.F:405
qs_environment_methods::qs_env_setup
subroutine, public qs_env_setup(qs_env)
initializes various components of the qs_env, that need only atomic_kind_set, cell,...
Definition qs_environment_methods.F:83
qs_environment_methods::qs_env_rebuild_pw_env
subroutine, public qs_env_rebuild_pw_env(qs_env)
rebuilds the pw_env in the given qs_env, allocating it if necessary
Definition qs_environment_methods.F:193
qs_environment_types
Definition qs_environment_types.F:14
qs_environment_types::set_qs_env
subroutine, public set_qs_env(qs_env, super_cell, mos, qmmm, qmmm_periodic, ewald_env, ewald_pw, mpools, rho_external, external_vxc, mask, scf_control, rel_control, qs_charges, ks_env, ks_qmmm_env, wf_history, scf_env, active_space, input, oce, rho_atom_set, rho0_atom_set, rho0_mpole, run_rtp, rtp, rhoz_set, rhoz_tot, ecoul_1c, has_unit_metric, requires_mo_derivs, mo_derivs, mo_loc_history, efield, linres_control, xas_env, cp_ddapc_env, cp_ddapc_ewald, outer_scf_history, outer_scf_ihistory, x_data, et_coupling, dftb_potential, se_taper, se_store_int_env, se_nddo_mpole, se_nonbond_env, admm_env, ls_scf_env, do_transport, transport_env, lri_env, lri_density, exstate_env, ec_env, dispersion_env, gcp_env, mp2_env, bs_env, kg_env, force, kpoints, wanniercentres, almo_scf_env, gradient_history, variable_history, embed_pot, spin_embed_pot, polar_env, mos_last_converged, rhs)
Set the QUICKSTEP environment.
Definition qs_environment_types.F:1035
qs_environment_types::get_qs_env
subroutine, public get_qs_env(qs_env, atomic_kind_set, qs_kind_set, cell, super_cell, cell_ref, use_ref_cell, kpoints, dft_control, mos, sab_orb, sab_all, qmmm, qmmm_periodic, sac_ae, sac_ppl, sac_lri, sap_ppnl, sab_vdw, sab_scp, sap_oce, sab_lrc, sab_se, sab_xtbe, sab_tbe, sab_core, sab_xb, sab_xtb_nonbond, sab_almo, sab_kp, sab_kp_nosym, particle_set, energy, force, matrix_h, matrix_h_im, matrix_ks, matrix_ks_im, matrix_vxc, run_rtp, rtp, matrix_h_kp, matrix_h_im_kp, matrix_ks_kp, matrix_ks_im_kp, matrix_vxc_kp, kinetic_kp, matrix_s_kp, matrix_w_kp, matrix_s_ri_aux_kp, matrix_s, matrix_s_ri_aux, matrix_w, matrix_p_mp2, matrix_p_mp2_admm, rho, rho_xc, pw_env, ewald_env, ewald_pw, active_space, mpools, input, para_env, blacs_env, scf_control, rel_control, kinetic, qs_charges, vppl, rho_core, rho_nlcc, rho_nlcc_g, ks_env, ks_qmmm_env, wf_history, scf_env, local_particles, local_molecules, distribution_2d, dbcsr_dist, molecule_kind_set, molecule_set, subsys, cp_subsys, oce, local_rho_set, rho_atom_set, task_list, task_list_soft, rho0_atom_set, rho0_mpole, rhoz_set, ecoul_1c, rho0_s_rs, rho0_s_gs, do_kpoints, has_unit_metric, requires_mo_derivs, mo_derivs, mo_loc_history, nkind, natom, nelectron_total, nelectron_spin, efield, neighbor_list_id, linres_control, xas_env, virial, cp_ddapc_env, cp_ddapc_ewald, outer_scf_history, outer_scf_ihistory, x_data, et_coupling, dftb_potential, results, se_taper, se_store_int_env, se_nddo_mpole, se_nonbond_env, admm_env, lri_env, lri_density, exstate_env, ec_env, dispersion_env, gcp_env, vee, rho_external, external_vxc, mask, mp2_env, bs_env, kg_env, wanniercentres, atprop, ls_scf_env, do_transport, transport_env, v_hartree_rspace, s_mstruct_changed, rho_changed, potential_changed, forces_up_to_date, mscfg_env, almo_scf_env, gradient_history, variable_history, embed_pot, spin_embed_pot, polar_env, mos_last_converged, rhs)
Get the QUICKSTEP environment.
Definition qs_environment_types.F:502
qs_kind_types
Define the quickstep kind type and their sub types.
Definition qs_kind_types.F:23
qs_kind_types::has_nlcc
logical function, public has_nlcc(qs_kind_set)
finds if a given qs run needs to use nlcc
Definition qs_kind_types.F:3499
qs_ks_types
Definition qs_ks_types.F:15
qs_ks_types::set_ks_env
subroutine, public set_ks_env(ks_env, v_hartree_rspace, s_mstruct_changed, rho_changed, potential_changed, forces_up_to_date, complex_ks, matrix_h, matrix_h_im, matrix_ks, matrix_ks_im, matrix_vxc, kinetic, matrix_s, matrix_s_ri_aux, matrix_w, matrix_p_mp2, matrix_p_mp2_admm, matrix_h_kp, matrix_h_im_kp, matrix_ks_kp, matrix_vxc_kp, kinetic_kp, matrix_s_kp, matrix_w_kp, matrix_s_ri_aux_kp, matrix_ks_im_kp, vppl, rho_core, rho_nlcc, rho_nlcc_g, vee, neighbor_list_id, kpoints, sab_orb, sab_all, sac_ae, sac_ppl, sac_lri, sap_ppnl, sap_oce, sab_lrc, sab_se, sab_xtbe, sab_tbe, sab_core, sab_xb, sab_xtb_nonbond, sab_vdw, sab_scp, sab_almo, sab_kp, sab_kp_nosym, task_list, task_list_soft, subsys, dft_control, dbcsr_dist, distribution_2d, pw_env, para_env, blacs_env)
...
Definition qs_ks_types.F:567
qs_ks_types::get_ks_env
subroutine, public get_ks_env(ks_env, v_hartree_rspace, s_mstruct_changed, rho_changed, potential_changed, forces_up_to_date, complex_ks, matrix_h, matrix_h_im, matrix_ks, matrix_ks_im, matrix_vxc, kinetic, matrix_s, matrix_s_ri_aux, matrix_w, matrix_p_mp2, matrix_p_mp2_admm, matrix_h_kp, matrix_h_im_kp, matrix_ks_kp, matrix_vxc_kp, kinetic_kp, matrix_s_kp, matrix_w_kp, matrix_s_ri_aux_kp, matrix_ks_im_kp, rho, rho_xc, vppl, rho_core, rho_nlcc, rho_nlcc_g, vee, neighbor_list_id, sab_orb, sab_all, sac_ae, sac_ppl, sac_lri, sap_ppnl, sap_oce, sab_lrc, sab_se, sab_xtbe, sab_tbe, sab_core, sab_xb, sab_xtb_nonbond, sab_vdw, sab_scp, sab_almo, sab_kp, sab_kp_nosym, task_list, task_list_soft, kpoints, do_kpoints, atomic_kind_set, qs_kind_set, cell, cell_ref, use_ref_cell, particle_set, energy, force, local_particles, local_molecules, molecule_kind_set, molecule_set, subsys, cp_subsys, virial, results, atprop, nkind, natom, dft_control, dbcsr_dist, distribution_2d, pw_env, para_env, blacs_env, nelectron_total, nelectron_spin)
...
Definition qs_ks_types.F:330
qs_matrix_pools
wrapper for the pools of matrixes
Definition qs_matrix_pools.F:14
qs_matrix_pools::mpools_rebuild_fm_pools
subroutine, public mpools_rebuild_fm_pools(mpools, mos, blacs_env, para_env, nmosub)
rebuilds the pools of the (ao x mo, ao x ao , mo x mo) full matrixes
Definition qs_matrix_pools.F:211
qs_outer_scf
Routines for performing an outer scf loop.
Definition qs_outer_scf.F:14
qs_outer_scf::outer_loop_variables_count
integer function, public outer_loop_variables_count(scf_control, cdft_control)
returns the number of variables that is employed in the outer loop. with a CDFT constraint this value...
Definition qs_outer_scf.F:69
qs_rho0_ggrid
Definition qs_rho0_ggrid.F:8
qs_rho0_ggrid::rho0_s_grid_create
subroutine, public rho0_s_grid_create(pw_env, rho0_mpole)
...
Definition qs_rho0_ggrid.F:260
qs_rho0_types
Definition qs_rho0_types.F:8
scf_control_types
parameters that control an scf iteration
Definition scf_control_types.F:17
atomic_kind_types::atomic_kind_type
Provides all information about an atomic kind.
Definition atomic_kind_types.F:45
cell_types::cell_type
Type defining parameters related to the simulation cell.
Definition cell_types.F:55
cp_blacs_env::cp_blacs_env_type
represent a blacs multidimensional parallel environment (for the mpi corrispective see cp_paratypes/m...
Definition cp_blacs_env.F:53
cp_control_types::dft_control_type
Definition cp_control_types.F:559
distribution_2d_types::distribution_2d_type
distributes pairs on a 2d grid of processors
Definition distribution_2d_types.F:62
ewald_environment_types::ewald_environment_type
to build arrays of pointers
Definition ewald_environment_types.F:55
ewald_pw_types::ewald_pw_type
Definition ewald_pw_types.F:64
message_passing::mp_para_env_type
stores all the informations relevant to an mpi environment
Definition message_passing.F:763
molecule_kind_types::molecule_kind_type
Definition molecule_kind_types.F:161
molecule_types::molecule_type
Definition molecule_types.F:110
particle_types::particle_type
Definition particle_types.F:35
pw_env_types::pw_env_type
contained for different pw related things
Definition pw_env_types.F:70
pw_pool_types::pw_pool_type
Manages a pool of grids (to be used for example as tmp objects), but can also be used to instantiate ...
Definition pw_pool_types.F:83
pw_types::pw_c1d_gs_type
Definition pw_types.F:127
pw_types::pw_r3d_rs_type
Definition pw_types.F:62
qs_charges_types::qs_charges_type
Container for information about total charges on the grids.
Definition qs_charges_types.F:41
qs_environment_types::qs_environment_type
Definition qs_environment_types.F:215
qs_kind_types::qs_kind_type
Provides all information about a quickstep kind.
Definition qs_kind_types.F:171
qs_ks_types::qs_ks_env_type
calculation environment to calculate the ks matrix, holds all the needed vars. assumes that the core ...
Definition qs_ks_types.F:135
qs_rho0_types::rho0_mpole_type
Definition qs_rho0_types.F:52
scf_control_types::scf_control_type
Definition scf_control_types.F:122