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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 ! **************************************************************************************************
15 MODULE 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 !***
69 CONTAINS
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 
424 END 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::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_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_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::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_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_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