(git:b279b6b)
qs_tddfpt2_subgroups.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 MODULE qs_tddfpt2_subgroups
9  USE admm_types, ONLY: admm_type,&
10  get_admm_env
11  USE atomic_kind_types, ONLY: atomic_kind_type
12  USE basis_set_types, ONLY: get_gto_basis_set,&
13  gto_basis_set_type
14  USE cell_types, ONLY: cell_type
15  USE cp_blacs_env, ONLY: cp_blacs_env_create,&
16  cp_blacs_env_release,&
17  cp_blacs_env_type
18  USE cp_control_types, ONLY: dft_control_type,&
19  qs_control_type,&
20  tddfpt2_control_type
21  USE cp_dbcsr_cp2k_link, ONLY: cp_dbcsr_alloc_block_from_nbl
22  USE cp_dbcsr_operations, ONLY: cp_dbcsr_dist2d_to_dist
23  USE cp_fm_struct, ONLY: cp_fm_struct_create,&
24  cp_fm_struct_release,&
25  cp_fm_struct_type
26  USE cp_fm_types, ONLY: cp_fm_copy_general,&
27  cp_fm_create,&
28  cp_fm_get_info,&
29  cp_fm_release,&
30  cp_fm_type
31  USE dbcsr_api, ONLY: dbcsr_create,&
32  dbcsr_distribution_release,&
33  dbcsr_distribution_type,&
34  dbcsr_get_info,&
35  dbcsr_release,&
36  dbcsr_type
37  USE distribution_1d_types, ONLY: distribution_1d_type
38  USE distribution_2d_types, ONLY: distribution_2d_release,&
39  distribution_2d_type
40  USE distribution_methods, ONLY: distribute_molecules_2d
41  USE hartree_local_methods, ONLY: init_coulomb_local
42  USE hartree_local_types, ONLY: hartree_local_create,&
43  hartree_local_release,&
44  hartree_local_type
45  USE input_constants, ONLY: tddfpt_kernel_full,&
46  tddfpt_kernel_none,&
47  tddfpt_kernel_stda
48  USE input_section_types, ONLY: section_vals_type,&
49  section_vals_val_get
50  USE kinds, ONLY: default_string_length,&
51  dp
52  USE message_passing, ONLY: mp_para_env_release,&
53  mp_para_env_type
54  USE molecule_kind_types, ONLY: molecule_kind_type
55  USE molecule_types, ONLY: molecule_type
56  USE particle_types, ONLY: particle_type
57  USE pw_env_methods, ONLY: pw_env_create,&
58  pw_env_rebuild
59  USE pw_env_types, ONLY: pw_env_release,&
60  pw_env_retain,&
61  pw_env_type
62  USE qs_environment_types, ONLY: get_qs_env,&
63  qs_environment_type
64  USE qs_kind_types, ONLY: get_qs_kind,&
65  qs_kind_type
66  USE qs_ks_types, ONLY: qs_ks_env_type
67  USE qs_local_rho_types, ONLY: local_rho_set_create,&
68  local_rho_set_release,&
69  local_rho_type
70  USE qs_neighbor_list_types, ONLY: neighbor_list_set_p_type,&
71  release_neighbor_list_sets
72  USE qs_neighbor_lists, ONLY: atom2d_build,&
73  atom2d_cleanup,&
74  build_neighbor_lists,&
75  local_atoms_type,&
76  pair_radius_setup
77  USE qs_rho0_ggrid, ONLY: rho0_s_grid_create
78  USE qs_rho0_methods, ONLY: init_rho0
79  USE qs_rho_atom_methods, ONLY: allocate_rho_atom_internals
80  USE task_list_methods, ONLY: generate_qs_task_list
81  USE task_list_types, ONLY: allocate_task_list,&
82  deallocate_task_list,&
83  task_list_type
84 #include "./base/base_uses.f90"
85 
86  IMPLICIT NONE
87 
88  PRIVATE
89 
90  CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qs_tddfpt2_subgroups'
91  LOGICAL, PARAMETER, PRIVATE :: debug_this_module = .true.
92 
93  PUBLIC :: tddfpt_subgroup_env_type
94  PUBLIC :: tddfpt_sub_env_init, tddfpt_sub_env_release
95  PUBLIC :: tddfpt_dbcsr_create_by_dist, tddfpt_fm_replicate_across_subgroups
96 
97 ! **************************************************************************************************
98 !> \brief Parallel (sub)group environment.
99 !> \par History
100 !> * 01.2017 created [Sergey Chulkov]
101 ! **************************************************************************************************
102  TYPE tddfpt_subgroup_env_type
103  !> indicates that the global MPI communicator has been split into subgroups; if it is .FALSE.
104  !> certain components of the structure (blacs_env, para_env, admm_A, and mos_occ)
105  !> can still be accessed; in this case they simply point to the corresponding global variables
106  LOGICAL :: is_split = .false.
107  !> number of parallel groups
108  INTEGER :: ngroups = -1
109  !> group_distribution(0:ngroups-1) : a process with rank 'i' belongs to the parallel group
110  !> with index 'group_distribution(i)'
111  INTEGER, DIMENSION(:), ALLOCATABLE :: group_distribution
112  !> group-specific BLACS parallel environment
113  TYPE(cp_blacs_env_type), POINTER :: blacs_env => null()
114  !> group-specific MPI parallel environment
115  TYPE(mp_para_env_type), POINTER :: para_env => null()
116  !> occupied MOs stored in a matrix form [nao x nmo_occ(spin)] distributed across processes
117  !> in the parallel group
118  TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:) :: mos_occ
119  !> group-specific copy of the ADMM A matrix 'admm_type%A'
120  TYPE(cp_fm_type), POINTER :: admm_A => null()
121  !
122  !> indicates that a set of multi-grids has been allocated; if it is .FALSE. all the components
123  !> below point to the corresponding global variables and can be accessed
124  LOGICAL :: is_mgrid = .false.
125  !> group-specific DBCSR distribution
126  TYPE(dbcsr_distribution_type), POINTER :: dbcsr_dist => null()
127  !> group-specific two-dimensional distribution of pairs of particles
128  TYPE(distribution_2d_type), POINTER :: dist_2d => null()
129  !> group-specific plane wave environment
130  TYPE(pw_env_type), POINTER :: pw_env => null()
131  !> lists of neighbours in auxiliary and primary basis sets
132  TYPE(neighbor_list_set_p_type), &
133  DIMENSION(:), POINTER :: sab_aux_fit => null(), sab_orb => null()
134  !> task lists in auxiliary and primary basis sets
135  TYPE(task_list_type), POINTER :: task_list_aux_fit => null(), task_list_orb => null()
136  !> soft task lists in auxiliary and primary basis sets
137  TYPE(task_list_type), POINTER :: task_list_aux_fit_soft => null(), task_list_orb_soft => null()
138  !> GAPW local atomic grids
139  TYPE(hartree_local_type), POINTER :: hartree_local => null()
140  TYPE(local_rho_type), POINTER :: local_rho_set => null()
141  TYPE(local_rho_type), POINTER :: local_rho_set_admm => null()
142  END TYPE tddfpt_subgroup_env_type
143 
144 ! **************************************************************************************************
145 !> \brief Structure to save global multi-grid related parameters.
146 !> \par History
147 !> * 09.2016 created [Sergey Chulkov]
148 !> * 01.2017 moved from qs_tddfpt2_methods [Sergey Chulkov]
149 ! **************************************************************************************************
150  TYPE mgrid_saved_parameters
151  !> create commensurate grids
152  LOGICAL :: commensurate_mgrids = .false.
153  !> create real-space grids
154  LOGICAL :: realspace_mgrids = .false.
155  !> do not perform load balancing
156  LOGICAL :: skip_load_balance = .false.
157  !> cutoff value at the finest grid level
158  REAL(KIND=dp) :: cutoff = 0.0_dp
159  !> inverse scale factor
160  REAL(KIND=dp) :: progression_factor = 0.0_dp
161  !> relative cutoff
162  REAL(KIND=dp) :: relative_cutoff = 0.0_dp
163  !> list of explicitly given cutoff values
164  REAL(KIND=dp), DIMENSION(:), POINTER :: e_cutoff => null()
165  END TYPE mgrid_saved_parameters
166 
167 CONTAINS
168 
169 ! **************************************************************************************************
170 !> \brief Split MPI communicator to create a set of parallel (sub)groups.
171 !> \param sub_env parallel group environment (initialised on exit)
172 !> \param qs_env Quickstep environment
173 !> \param mos_occ ground state molecular orbitals in primary atomic basis set
174 !> \param kernel Type of kernel (full/sTDA) that will be used
175 !> \par History
176 !> * 01.2017 (sub)group-related code has been moved here from the main subroutine tddfpt()
177 !> [Sergey Chulkov]
178 ! **************************************************************************************************
179  SUBROUTINE tddfpt_sub_env_init(sub_env, qs_env, mos_occ, kernel)
180  TYPE(tddfpt_subgroup_env_type), INTENT(out) :: sub_env
181  TYPE(qs_environment_type), POINTER :: qs_env
182  TYPE(cp_fm_type), DIMENSION(:), INTENT(in) :: mos_occ
183  INTEGER, INTENT(in) :: kernel
184 
185  CHARACTER(LEN=*), PARAMETER :: routinen = 'tddfpt_sub_env_init'
186 
187  INTEGER :: handle, ispin, nao, nao_aux, natom, &
188  nmo_occ, nspins
189  TYPE(admm_type), POINTER :: admm_env
190  TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
191  TYPE(cp_blacs_env_type), POINTER :: blacs_env_global
192  TYPE(cp_fm_struct_type), POINTER :: fm_struct
193  TYPE(dft_control_type), POINTER :: dft_control
194  TYPE(mgrid_saved_parameters) :: mgrid_saved
195  TYPE(mp_para_env_type), POINTER :: para_env_global
196  TYPE(pw_env_type), POINTER :: pw_env_global
197  TYPE(qs_control_type), POINTER :: qs_control
198  TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
199  TYPE(tddfpt2_control_type), POINTER :: tddfpt_control
200 
201  CALL timeset(routinen, handle)
202 
203  nspins = SIZE(mos_occ)
204 
205  CALL get_qs_env(qs_env, blacs_env=blacs_env_global, dft_control=dft_control, &
206  para_env=para_env_global, pw_env=pw_env_global)
207 
208  tddfpt_control => dft_control%tddfpt2_control
209  qs_control => dft_control%qs_control
210 
211  ! ++ split mpi communicator if
212  ! a) the requested number of processors per group > 0
213  ! (means that the split has been requested explicitly), and
214  ! b) the number of subgroups is >= 2
215  sub_env%is_split = tddfpt_control%nprocs > 0 .AND. tddfpt_control%nprocs*2 <= para_env_global%num_pe
216 
217  ALLOCATE (sub_env%mos_occ(nspins))
218  NULLIFY (sub_env%admm_A)
219 
220  IF (sub_env%is_split) THEN
221  ALLOCATE (sub_env%group_distribution(0:para_env_global%num_pe - 1))
222 
223  ALLOCATE (sub_env%para_env)
224  CALL sub_env%para_env%from_split(comm=para_env_global, ngroups=sub_env%ngroups, &
225  group_distribution=sub_env%group_distribution, subgroup_min_size=tddfpt_control%nprocs)
226 
227  ! ++ create a new parallel environment based on the given sub-communicator)
228  NULLIFY (sub_env%blacs_env)
229 
230  ! use the default (SQUARE) BLACS grid layout and non-repeatable BLACS collective operations
231  ! by omitting optional parameters 'blacs_grid_layout' and 'blacs_repeatable'.
232  ! Ideally we should take these parameters from the variables globenv%blacs_grid_layout and
233  ! globenv%blacs_repeatable, however the global environment is not available
234  ! from the subroutine 'qs_energies_properties'.
235  CALL cp_blacs_env_create(sub_env%blacs_env, sub_env%para_env)
236 
237  NULLIFY (fm_struct)
238 
239  DO ispin = 1, nspins
240  CALL cp_fm_get_info(mos_occ(ispin), nrow_global=nao, ncol_global=nmo_occ)
241  CALL cp_fm_struct_create(fm_struct, nrow_global=nao, ncol_global=nmo_occ, context=sub_env%blacs_env)
242  CALL cp_fm_create(sub_env%mos_occ(ispin), fm_struct)
243  CALL cp_fm_struct_release(fm_struct)
244  CALL tddfpt_fm_replicate_across_subgroups(fm_src=mos_occ(ispin), &
245  fm_dest_sub=sub_env%mos_occ(ispin), sub_env=sub_env)
246  END DO
247 
248  IF (dft_control%do_admm) THEN
249  CALL get_qs_env(qs_env, admm_env=admm_env)
250  CALL cp_fm_get_info(admm_env%A, nrow_global=nao_aux, ncol_global=nao)
251  CALL cp_fm_struct_create(fm_struct, nrow_global=nao_aux, ncol_global=nao, context=sub_env%blacs_env)
252  ALLOCATE (sub_env%admm_A)
253  CALL cp_fm_create(sub_env%admm_A, fm_struct)
254  CALL cp_fm_struct_release(fm_struct)
255  CALL tddfpt_fm_replicate_across_subgroups(fm_src=admm_env%A, fm_dest_sub=sub_env%admm_A, sub_env=sub_env)
256  END IF
257  ELSE
258  CALL para_env_global%retain()
259  sub_env%para_env => para_env_global
260 
261  CALL blacs_env_global%retain()
262  sub_env%blacs_env => blacs_env_global
263 
264  sub_env%mos_occ(:) = mos_occ(:)
265 
266  IF (dft_control%do_admm) THEN
267  CALL get_qs_env(qs_env, admm_env=admm_env)
268  sub_env%admm_A => admm_env%A
269  END IF
270  END IF
271 
272  IF (kernel == tddfpt_kernel_full) THEN
273  ! ++ allocate a new plane wave environment
274  sub_env%is_mgrid = sub_env%is_split .OR. tddfpt_control%mgrid_is_explicit
275 
276  NULLIFY (sub_env%dbcsr_dist, sub_env%dist_2d)
277  NULLIFY (sub_env%sab_orb, sub_env%sab_aux_fit)
278  NULLIFY (sub_env%task_list_orb, sub_env%task_list_aux_fit)
279  NULLIFY (sub_env%task_list_orb_soft, sub_env%task_list_aux_fit_soft)
280 
281  IF (sub_env%is_mgrid) THEN
282  IF (tddfpt_control%mgrid_is_explicit) &
283  CALL init_tddfpt_mgrid(qs_control, tddfpt_control, mgrid_saved)
284 
285  NULLIFY (sub_env%pw_env)
286 
287  CALL pw_env_create(sub_env%pw_env)
288  CALL pw_env_rebuild(sub_env%pw_env, qs_env, sub_env%para_env)
289 
290  CALL tddfpt_build_distribution_2d(distribution_2d=sub_env%dist_2d, dbcsr_dist=sub_env%dbcsr_dist, &
291  blacs_env=sub_env%blacs_env, qs_env=qs_env)
292  CALL tddfpt_build_tasklist(task_list=sub_env%task_list_orb, sab=sub_env%sab_orb, basis_type="ORB", &
293  distribution_2d=sub_env%dist_2d, pw_env=sub_env%pw_env, qs_env=qs_env, &
294  soft_valid=.false., skip_load_balance=qs_control%skip_load_balance_distributed, &
295  reorder_grid_ranks=.true.)
296  IF (qs_control%gapw .OR. qs_control%gapw_xc) THEN
297  CALL tddfpt_build_tasklist(task_list=sub_env%task_list_orb_soft, sab=sub_env%sab_orb, basis_type="ORB", &
298  distribution_2d=sub_env%dist_2d, pw_env=sub_env%pw_env, qs_env=qs_env, &
299  soft_valid=.true., skip_load_balance=qs_control%skip_load_balance_distributed, &
300  reorder_grid_ranks=.true.)
301  END IF
302 
303  IF (dft_control%do_admm) THEN
304  CALL tddfpt_build_tasklist(task_list=sub_env%task_list_aux_fit, sab=sub_env%sab_aux_fit, &
305  basis_type="AUX_FIT", distribution_2d=sub_env%dist_2d, &
306  pw_env=sub_env%pw_env, qs_env=qs_env, soft_valid=.false., &
307  skip_load_balance=qs_control%skip_load_balance_distributed, &
308  reorder_grid_ranks=.false.)
309  IF (qs_control%gapw .OR. qs_control%gapw_xc) THEN
310  CALL tddfpt_build_tasklist(task_list=sub_env%task_list_aux_fit_soft, sab=sub_env%sab_aux_fit, &
311  basis_type="AUX_FIT", distribution_2d=sub_env%dist_2d, &
312  pw_env=sub_env%pw_env, qs_env=qs_env, soft_valid=.true., &
313  skip_load_balance=qs_control%skip_load_balance_distributed, &
314  reorder_grid_ranks=.false.)
315  END IF
316  END IF
317 
318  IF (tddfpt_control%mgrid_is_explicit) &
319  CALL restore_qs_mgrid(qs_control, mgrid_saved)
320  ELSE
321  CALL pw_env_retain(pw_env_global)
322  sub_env%pw_env => pw_env_global
323 
324  CALL get_qs_env(qs_env, dbcsr_dist=sub_env%dbcsr_dist, &
325  sab_orb=sub_env%sab_orb, task_list=sub_env%task_list_orb)
326  IF (dft_control%do_admm) THEN
327  CALL get_admm_env(admm_env, sab_aux_fit=sub_env%sab_aux_fit, &
328  task_list_aux_fit=sub_env%task_list_aux_fit)
329  IF (qs_control%gapw .OR. qs_control%gapw_xc) THEN
330  sub_env%task_list_aux_fit_soft => admm_env%admm_gapw_env%task_list
331  END IF
332  END IF
333  IF (qs_control%gapw .OR. qs_control%gapw_xc) THEN
334  CALL get_qs_env(qs_env, task_list_soft=sub_env%task_list_orb_soft)
335  END IF
336  END IF
337 
338  ! GAPW initializations
339  IF (dft_control%qs_control%gapw) THEN
340  CALL get_qs_env(qs_env, &
341  atomic_kind_set=atomic_kind_set, &
342  natom=natom, &
343  qs_kind_set=qs_kind_set)
344 
345  CALL local_rho_set_create(sub_env%local_rho_set)
346  CALL allocate_rho_atom_internals(sub_env%local_rho_set%rho_atom_set, atomic_kind_set, &
347  qs_kind_set, dft_control, sub_env%para_env)
348 
349  CALL init_rho0(sub_env%local_rho_set, qs_env, dft_control%qs_control%gapw_control, &
350  zcore=0.0_dp)
351  CALL rho0_s_grid_create(sub_env%pw_env, sub_env%local_rho_set%rho0_mpole)
352  CALL hartree_local_create(sub_env%hartree_local)
353  CALL init_coulomb_local(sub_env%hartree_local, natom)
354  ELSEIF (dft_control%qs_control%gapw_xc) THEN
355  CALL get_qs_env(qs_env, &
356  atomic_kind_set=atomic_kind_set, &
357  qs_kind_set=qs_kind_set)
358  CALL local_rho_set_create(sub_env%local_rho_set)
359  CALL allocate_rho_atom_internals(sub_env%local_rho_set%rho_atom_set, atomic_kind_set, &
360  qs_kind_set, dft_control, sub_env%para_env)
361  END IF
362 
363  ! ADMM/GAPW
364  IF (dft_control%do_admm) THEN
365  IF (dft_control%qs_control%gapw .OR. dft_control%qs_control%gapw_xc) THEN
366  CALL get_qs_env(qs_env, atomic_kind_set=atomic_kind_set)
367  CALL local_rho_set_create(sub_env%local_rho_set_admm)
368  CALL allocate_rho_atom_internals(sub_env%local_rho_set_admm%rho_atom_set, atomic_kind_set, &
369  admm_env%admm_gapw_env%admm_kind_set, &
370  dft_control, sub_env%para_env)
371  END IF
372  END IF
373 
374  ELSE IF (kernel == tddfpt_kernel_stda) THEN
375  sub_env%is_mgrid = .false.
376  NULLIFY (sub_env%dbcsr_dist, sub_env%dist_2d)
377  NULLIFY (sub_env%sab_orb, sub_env%sab_aux_fit)
378  NULLIFY (sub_env%task_list_orb, sub_env%task_list_orb_soft, sub_env%task_list_aux_fit)
379  NULLIFY (sub_env%pw_env)
380  IF (sub_env%is_split) THEN
381  cpabort('Subsys option not available')
382  ELSE
383  CALL get_qs_env(qs_env, dbcsr_dist=sub_env%dbcsr_dist, sab_orb=sub_env%sab_orb)
384  END IF
385  ELSE IF (kernel == tddfpt_kernel_none) THEN
386  sub_env%is_mgrid = .false.
387  NULLIFY (sub_env%dbcsr_dist, sub_env%dist_2d)
388  NULLIFY (sub_env%sab_orb, sub_env%sab_aux_fit)
389  NULLIFY (sub_env%task_list_orb, sub_env%task_list_orb_soft, sub_env%task_list_aux_fit)
390  NULLIFY (sub_env%pw_env)
391  IF (sub_env%is_split) THEN
392  cpabort('Subsys option not available')
393  ELSE
394  CALL get_qs_env(qs_env, dbcsr_dist=sub_env%dbcsr_dist, sab_orb=sub_env%sab_orb)
395  END IF
396  ELSE
397  cpabort("Unknown kernel type")
398  END IF
399 
400  CALL timestop(handle)
401 
402  END SUBROUTINE tddfpt_sub_env_init
403 
404 ! **************************************************************************************************
405 !> \brief Release parallel group environment
406 !> \param sub_env parallel group environment (modified on exit)
407 !> \par History
408 !> * 01.2017 created [Sergey Chulkov]
409 ! **************************************************************************************************
410  SUBROUTINE tddfpt_sub_env_release(sub_env)
411  TYPE(tddfpt_subgroup_env_type), INTENT(inout) :: sub_env
412 
413  CHARACTER(LEN=*), PARAMETER :: routinen = 'tddfpt_sub_env_release'
414 
415  INTEGER :: handle, i
416 
417  CALL timeset(routinen, handle)
418 
419  IF (sub_env%is_mgrid) THEN
420  IF (ASSOCIATED(sub_env%task_list_aux_fit)) &
421  CALL deallocate_task_list(sub_env%task_list_aux_fit)
422 
423  IF (ASSOCIATED(sub_env%task_list_orb)) &
424  CALL deallocate_task_list(sub_env%task_list_orb)
425 
426  IF (ASSOCIATED(sub_env%task_list_orb_soft)) &
427  CALL deallocate_task_list(sub_env%task_list_orb_soft)
428 
429  CALL release_neighbor_list_sets(sub_env%sab_aux_fit)
430  CALL release_neighbor_list_sets(sub_env%sab_orb)
431 
432  IF (ASSOCIATED(sub_env%dbcsr_dist)) THEN
433  CALL dbcsr_distribution_release(sub_env%dbcsr_dist)
434  DEALLOCATE (sub_env%dbcsr_dist)
435  END IF
436 
437  IF (ASSOCIATED(sub_env%dist_2d)) &
438  CALL distribution_2d_release(sub_env%dist_2d)
439  END IF
440 
441  ! GAPW
442  IF (ASSOCIATED(sub_env%local_rho_set)) THEN
443  CALL local_rho_set_release(sub_env%local_rho_set)
444  END IF
445  IF (ASSOCIATED(sub_env%hartree_local)) THEN
446  CALL hartree_local_release(sub_env%hartree_local)
447  END IF
448  IF (ASSOCIATED(sub_env%local_rho_set_admm)) THEN
449  CALL local_rho_set_release(sub_env%local_rho_set_admm)
450  END IF
451 
452  ! if TDDFPT-specific plane-wave environment has not been requested,
453  ! the pointers sub_env%dbcsr_dist, sub_env%sab_*, and sub_env%task_list_*
454  ! point to the corresponding ground-state variables from qs_env
455  ! and should not be deallocated
456 
457  CALL pw_env_release(sub_env%pw_env)
458 
459  sub_env%is_mgrid = .false.
460 
461  IF (sub_env%is_split .AND. ASSOCIATED(sub_env%admm_A)) THEN
462  CALL cp_fm_release(sub_env%admm_A)
463  DEALLOCATE (sub_env%admm_A)
464  NULLIFY (sub_env%admm_A)
465  END IF
466 
467  IF (sub_env%is_split) THEN
468  DO i = SIZE(sub_env%mos_occ), 1, -1
469  CALL cp_fm_release(sub_env%mos_occ(i))
470  END DO
471  END IF
472  DEALLOCATE (sub_env%mos_occ)
473 
474  CALL cp_blacs_env_release(sub_env%blacs_env)
475  CALL mp_para_env_release(sub_env%para_env)
476 
477  IF (ALLOCATED(sub_env%group_distribution)) &
478  DEALLOCATE (sub_env%group_distribution)
479 
480  sub_env%is_split = .false.
481 
482  CALL timestop(handle)
483 
484  END SUBROUTINE tddfpt_sub_env_release
485 
486 ! **************************************************************************************************
487 !> \brief Replace the global multi-grid related parameters in qs_control by the ones given in the
488 !> TDDFPT/MGRID subsection. The original parameters are stored into the 'mgrid_saved'
489 !> variable.
490 !> \param qs_control Quickstep control parameters (modified on exit)
491 !> \param tddfpt_control TDDFPT control parameters
492 !> \param mgrid_saved structure to hold global MGRID-related parameters (initialised on exit)
493 !> \par History
494 !> * 09.2016 created [Sergey Chulkov]
495 !> * 01.2017 moved from qs_tddfpt2_methods [Sergey Chulkov]
496 !> \note the code to build the 'e_cutoff' list was taken from the subroutine read_mgrid_section()
497 ! **************************************************************************************************
498  SUBROUTINE init_tddfpt_mgrid(qs_control, tddfpt_control, mgrid_saved)
499  TYPE(qs_control_type), POINTER :: qs_control
500  TYPE(tddfpt2_control_type), POINTER :: tddfpt_control
501  TYPE(mgrid_saved_parameters), INTENT(out) :: mgrid_saved
502 
503  CHARACTER(LEN=*), PARAMETER :: routinen = 'init_tddfpt_mgrid'
504 
505  INTEGER :: handle, igrid, ngrids
506 
507  CALL timeset(routinen, handle)
508 
509  ! ++ save global plane-wave grid parameters to the variable 'mgrid_saved'
510  mgrid_saved%commensurate_mgrids = qs_control%commensurate_mgrids
511  mgrid_saved%realspace_mgrids = qs_control%realspace_mgrids
512  mgrid_saved%skip_load_balance = qs_control%skip_load_balance_distributed
513  mgrid_saved%cutoff = qs_control%cutoff
514  mgrid_saved%progression_factor = qs_control%progression_factor
515  mgrid_saved%relative_cutoff = qs_control%relative_cutoff
516  mgrid_saved%e_cutoff => qs_control%e_cutoff
517 
518  ! ++ set parameters from 'tddfpt_control' as default ones for all newly allocated plane-wave grids
519  qs_control%commensurate_mgrids = tddfpt_control%mgrid_commensurate_mgrids
520  qs_control%realspace_mgrids = tddfpt_control%mgrid_realspace_mgrids
521  qs_control%skip_load_balance_distributed = tddfpt_control%mgrid_skip_load_balance
522  qs_control%cutoff = tddfpt_control%mgrid_cutoff
523  qs_control%progression_factor = tddfpt_control%mgrid_progression_factor
524  qs_control%relative_cutoff = tddfpt_control%mgrid_relative_cutoff
525 
526  ALLOCATE (qs_control%e_cutoff(tddfpt_control%mgrid_ngrids))
527  ngrids = tddfpt_control%mgrid_ngrids
528  IF (ASSOCIATED(tddfpt_control%mgrid_e_cutoff)) THEN
529  ! following read_mgrid_section() there is a magic scale factor there (0.5_dp)
530  DO igrid = 1, ngrids
531  qs_control%e_cutoff(igrid) = tddfpt_control%mgrid_e_cutoff(igrid)*0.5_dp
532  END DO
533  ! ++ round 'qs_control%cutoff' upward to the nearest sub-grid's cutoff value;
534  ! here we take advantage of the fact that the array 'e_cutoff' has been sorted in descending order
535  DO igrid = ngrids, 1, -1
536  IF (qs_control%cutoff <= qs_control%e_cutoff(igrid)) THEN
537  qs_control%cutoff = qs_control%e_cutoff(igrid)
538  EXIT
539  END IF
540  END DO
541  ! igrid == 0 if qs_control%cutoff is larger than the largest manually provided cutoff value;
542  ! use the largest actual value
543  IF (igrid <= 0) &
544  qs_control%cutoff = qs_control%e_cutoff(1)
545  ELSE
546  qs_control%e_cutoff(1) = qs_control%cutoff
547  DO igrid = 2, ngrids
548  qs_control%e_cutoff(igrid) = qs_control%e_cutoff(igrid - 1)/qs_control%progression_factor
549  END DO
550  END IF
551 
552  CALL timestop(handle)
553  END SUBROUTINE init_tddfpt_mgrid
554 
555 ! **************************************************************************************************
556 !> \brief Restore the global multi-grid related parameters stored in the 'mgrid_saved' variable.
557 !> \param qs_control Quickstep control parameters (modified on exit)
558 !> \param mgrid_saved structure that holds global MGRID-related parameters
559 !> \par History
560 !> * 09.2016 created [Sergey Chulkov]
561 ! **************************************************************************************************
562  SUBROUTINE restore_qs_mgrid(qs_control, mgrid_saved)
563  TYPE(qs_control_type), POINTER :: qs_control
564  TYPE(mgrid_saved_parameters), INTENT(in) :: mgrid_saved
565 
566  CHARACTER(LEN=*), PARAMETER :: routinen = 'restore_qs_mgrid'
567 
568  INTEGER :: handle
569 
570  CALL timeset(routinen, handle)
571 
572  IF (ASSOCIATED(qs_control%e_cutoff)) &
573  DEALLOCATE (qs_control%e_cutoff)
574 
575  qs_control%commensurate_mgrids = mgrid_saved%commensurate_mgrids
576  qs_control%realspace_mgrids = mgrid_saved%realspace_mgrids
577  qs_control%skip_load_balance_distributed = mgrid_saved%skip_load_balance
578  qs_control%cutoff = mgrid_saved%cutoff
579  qs_control%progression_factor = mgrid_saved%progression_factor
580  qs_control%relative_cutoff = mgrid_saved%relative_cutoff
581  qs_control%e_cutoff => mgrid_saved%e_cutoff
582 
583  CALL timestop(handle)
584  END SUBROUTINE restore_qs_mgrid
585 
586 ! **************************************************************************************************
587 !> \brief Distribute atoms across the two-dimensional grid of processors.
588 !> \param distribution_2d new two-dimensional distribution of pairs of particles
589 !> (allocated and initialised on exit)
590 !> \param dbcsr_dist new DBCSR distribution (allocated and initialised on exit)
591 !> \param blacs_env BLACS parallel environment
592 !> \param qs_env Quickstep environment
593 !> \par History
594 !> * 09.2016 created [Sergey Chulkov]
595 !> * 01.2017 moved from qs_tddfpt2_methods [Sergey Chulkov]
596 ! **************************************************************************************************
597  SUBROUTINE tddfpt_build_distribution_2d(distribution_2d, dbcsr_dist, blacs_env, qs_env)
598  TYPE(distribution_2d_type), POINTER :: distribution_2d
599  TYPE(dbcsr_distribution_type), POINTER :: dbcsr_dist
600  TYPE(cp_blacs_env_type), POINTER :: blacs_env
601  TYPE(qs_environment_type), POINTER :: qs_env
602 
603  CHARACTER(LEN=*), PARAMETER :: routinen = 'tddfpt_build_distribution_2d'
604 
605  INTEGER :: handle
606  TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
607  TYPE(cell_type), POINTER :: cell
608  TYPE(molecule_kind_type), DIMENSION(:), POINTER :: molecule_kind_set
609  TYPE(molecule_type), DIMENSION(:), POINTER :: molecule_set
610  TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
611  TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
612  TYPE(section_vals_type), POINTER :: input
613 
614  CALL timeset(routinen, handle)
615 
616  CALL get_qs_env(qs_env, atomic_kind_set=atomic_kind_set, cell=cell, input=input, &
617  molecule_kind_set=molecule_kind_set, molecule_set=molecule_set, &
618  particle_set=particle_set, qs_kind_set=qs_kind_set)
619 
620  NULLIFY (distribution_2d)
621  CALL distribute_molecules_2d(cell=cell, &
622  atomic_kind_set=atomic_kind_set, &
623  particle_set=particle_set, &
624  qs_kind_set=qs_kind_set, &
625  molecule_kind_set=molecule_kind_set, &
626  molecule_set=molecule_set, &
627  distribution_2d=distribution_2d, &
628  blacs_env=blacs_env, &
629  force_env_section=input)
630 
631  ALLOCATE (dbcsr_dist)
632  CALL cp_dbcsr_dist2d_to_dist(distribution_2d, dbcsr_dist)
633 
634  CALL timestop(handle)
635  END SUBROUTINE tddfpt_build_distribution_2d
636 
637 ! **************************************************************************************************
638 !> \brief Build task and neighbour lists for the given plane wave environment and basis set.
639 !> \param task_list new task list (allocated and initialised on exit)
640 !> \param sab new list of neighbours (allocated and initialised on exit)
641 !> \param basis_type type of the basis set
642 !> \param distribution_2d two-dimensional distribution of pairs of particles
643 !> \param pw_env plane wave environment
644 !> \param qs_env Quickstep environment
645 !> \param soft_valid generate a task list for soft basis functions (GAPW, GAPW_XC)
646 !> \param skip_load_balance do not perform load balancing
647 !> \param reorder_grid_ranks re-optimise grid ranks and re-create the real-space grid descriptor
648 !> as well as grids
649 !> \par History
650 !> * 09.2016 created [Sergey Chulkov]
651 !> * 01.2017 moved from qs_tddfpt2_methods [Sergey Chulkov]
652 ! **************************************************************************************************
653  SUBROUTINE tddfpt_build_tasklist(task_list, sab, basis_type, distribution_2d, pw_env, qs_env, &
654  soft_valid, skip_load_balance, reorder_grid_ranks)
655  TYPE(task_list_type), POINTER :: task_list
656  TYPE(neighbor_list_set_p_type), DIMENSION(:), &
657  POINTER :: sab
658  CHARACTER(len=*), INTENT(in) :: basis_type
659  TYPE(distribution_2d_type), POINTER :: distribution_2d
660  TYPE(pw_env_type), POINTER :: pw_env
661  TYPE(qs_environment_type), POINTER :: qs_env
662  LOGICAL, INTENT(in) :: soft_valid, skip_load_balance, &
663  reorder_grid_ranks
664 
665  CHARACTER(LEN=*), PARAMETER :: routinen = 'tddfpt_build_tasklist'
666 
667  INTEGER :: handle, ikind, nkinds
668  LOGICAL, ALLOCATABLE, DIMENSION(:) :: orb_present
669  REAL(kind=dp) :: subcells
670  REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: orb_radius
671  REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :) :: pair_radius
672  TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
673  TYPE(cell_type), POINTER :: cell
674  TYPE(distribution_1d_type), POINTER :: local_particles
675  TYPE(gto_basis_set_type), POINTER :: orb_basis_set
676  TYPE(local_atoms_type), ALLOCATABLE, DIMENSION(:) :: atom2d
677  TYPE(molecule_type), DIMENSION(:), POINTER :: molecule_set
678  TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
679  TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
680  TYPE(qs_ks_env_type), POINTER :: ks_env
681  TYPE(section_vals_type), POINTER :: input
682 
683  CALL timeset(routinen, handle)
684 
685  CALL get_qs_env(qs_env, atomic_kind_set=atomic_kind_set, cell=cell, input=input, &
686  ks_env=ks_env, local_particles=local_particles, molecule_set=molecule_set, &
687  particle_set=particle_set, qs_kind_set=qs_kind_set)
688 
689  nkinds = SIZE(atomic_kind_set)
690 
691  ALLOCATE (atom2d(nkinds))
692  CALL atom2d_build(atom2d, local_particles, distribution_2d, atomic_kind_set, &
693  molecule_set, molecule_only=.false., particle_set=particle_set)
694 
695  ALLOCATE (orb_present(nkinds))
696  ALLOCATE (orb_radius(nkinds))
697  ALLOCATE (pair_radius(nkinds, nkinds))
698 
699  DO ikind = 1, nkinds
700  CALL get_qs_kind(qs_kind_set(ikind), basis_set=orb_basis_set, basis_type=basis_type)
701  IF (ASSOCIATED(orb_basis_set)) THEN
702  orb_present(ikind) = .true.
703  CALL get_gto_basis_set(gto_basis_set=orb_basis_set, kind_radius=orb_radius(ikind))
704  ELSE
705  orb_present(ikind) = .false.
706  orb_radius(ikind) = 0.0_dp
707  END IF
708  END DO
709 
710  CALL pair_radius_setup(orb_present, orb_present, orb_radius, orb_radius, pair_radius)
711 
712  NULLIFY (sab)
713  CALL section_vals_val_get(input, "DFT%SUBCELLS", r_val=subcells)
714  CALL build_neighbor_lists(sab, particle_set, atom2d, cell, pair_radius, &
715  mic=.false., subcells=subcells, molecular=.false., nlname="sab_orb")
716 
717  CALL atom2d_cleanup(atom2d)
718  DEALLOCATE (atom2d, orb_present, orb_radius, pair_radius)
719 
720  CALL allocate_task_list(task_list)
721  CALL generate_qs_task_list(ks_env, task_list, &
722  reorder_rs_grid_ranks=reorder_grid_ranks, soft_valid=soft_valid, &
723  basis_type=basis_type, skip_load_balance_distributed=skip_load_balance, &
724  pw_env_external=pw_env, sab_orb_external=sab)
725 
726  CALL timestop(handle)
727  END SUBROUTINE tddfpt_build_tasklist
728 
729 ! **************************************************************************************************
730 !> \brief Create a DBCSR matrix based on a template matrix, distribution object, and the list of
731 !> neighbours.
732 !> \param matrix matrix to create
733 !> \param template template matrix
734 !> \param dbcsr_dist DBCSR distribution
735 !> \param sab list of neighbours
736 !> \par History
737 !> * 09.2016 created [Sergey Chulkov]
738 !> * 01.2017 moved from qs_tddfpt2_methods [Sergey Chulkov]
739 ! **************************************************************************************************
740  SUBROUTINE tddfpt_dbcsr_create_by_dist(matrix, template, dbcsr_dist, sab)
741  TYPE(dbcsr_type), POINTER :: matrix, template
742  TYPE(dbcsr_distribution_type), POINTER :: dbcsr_dist
743  TYPE(neighbor_list_set_p_type), DIMENSION(:), &
744  POINTER :: sab
745 
746  CHARACTER(LEN=*), PARAMETER :: routinen = 'tddfpt_dbcsr_create_by_dist'
747 
748  CHARACTER :: matrix_type
749  CHARACTER(len=default_string_length) :: matrix_name
750  INTEGER :: handle
751  INTEGER, DIMENSION(:), POINTER :: col_blk_sizes, row_blk_sizes
752 
753  CALL timeset(routinen, handle)
754 
755  cpassert(ASSOCIATED(template))
756  CALL dbcsr_get_info(template, row_blk_size=row_blk_sizes, col_blk_size=col_blk_sizes, &
757  name=matrix_name, matrix_type=matrix_type)
758 
759  IF (ASSOCIATED(matrix)) THEN
760  CALL dbcsr_release(matrix)
761  ELSE
762  ALLOCATE (matrix)
763  END IF
764 
765  CALL dbcsr_create(matrix, matrix_name, dbcsr_dist, matrix_type, row_blk_sizes, col_blk_sizes, nze=0)
766  CALL cp_dbcsr_alloc_block_from_nbl(matrix, sab)
767 
768  CALL timestop(handle)
769 
770  END SUBROUTINE tddfpt_dbcsr_create_by_dist
771 
772 ! **************************************************************************************************
773 !> \brief Replicate a globally distributed matrix across all sub-groups. At the end
774 !> every sub-group will hold a local copy of the original globally distributed matrix.
775 !>
776 !> |--------------------|
777 !> fm_src | 0 1 2 3 |
778 !> |--------------------|
779 !> / MPI ranks \
780 !> |/_ _\|
781 !> |--------------------| |--------------------|
782 !> fm_dest_subgroup0 | 0 1 | | 2 3 | fm_dest_subgroup1
783 !> |--------------------| |--------------------|
784 !> subgroup 0 subgroup 1
785 !>
786 !> \param fm_src globally distributed matrix to replicate
787 !> \param fm_dest_sub subgroup-specific copy of the replicated matrix
788 !> \param sub_env subgroup environment
789 !> \par History
790 !> * 09.2016 created [Sergey Chulkov]
791 !> * 01.2017 moved from qs_tddfpt2_methods [Sergey Chulkov]
792 ! **************************************************************************************************
793  SUBROUTINE tddfpt_fm_replicate_across_subgroups(fm_src, fm_dest_sub, sub_env)
794  TYPE(cp_fm_type), INTENT(IN) :: fm_src, fm_dest_sub
795  TYPE(tddfpt_subgroup_env_type), INTENT(in) :: sub_env
796 
797  CHARACTER(LEN=*), PARAMETER :: routinen = 'tddfpt_fm_replicate_across_subgroups'
798 
799  INTEGER :: handle, igroup, igroup_local, ncols_global_dest, ncols_global_src, ngroups, &
800  nrows_global_dest, nrows_global_src
801  TYPE(cp_blacs_env_type), POINTER :: blacs_env_global
802  TYPE(cp_fm_type) :: fm_null
803  TYPE(mp_para_env_type), POINTER :: para_env_global
804 
805  IF (sub_env%is_split) THEN
806  CALL timeset(routinen, handle)
807 
808  CALL cp_fm_get_info(fm_src, nrow_global=nrows_global_src, ncol_global=ncols_global_src, &
809  context=blacs_env_global, para_env=para_env_global)
810  CALL cp_fm_get_info(fm_dest_sub, nrow_global=nrows_global_dest, ncol_global=ncols_global_dest)
811 
812  IF (debug_this_module) THEN
813  cpassert(nrows_global_src == nrows_global_dest)
814  cpassert(ncols_global_src == ncols_global_dest)
815  END IF
816 
817  igroup_local = sub_env%group_distribution(para_env_global%mepos)
818  ngroups = sub_env%ngroups
819 
820  DO igroup = 0, ngroups - 1
821  IF (igroup == igroup_local) THEN
822  CALL cp_fm_copy_general(fm_src, fm_dest_sub, para_env_global)
823  ELSE
824  CALL cp_fm_copy_general(fm_src, fm_null, para_env_global)
825  END IF
826  END DO
827 
828  CALL timestop(handle)
829  END IF
830  END SUBROUTINE tddfpt_fm_replicate_across_subgroups
831 END MODULE qs_tddfpt2_subgroups
832 
admm_types
Types and set/get functions for auxiliary density matrix methods.
Definition: admm_types.F:15
admm_types::get_admm_env
subroutine, public get_admm_env(admm_env, mo_derivs_aux_fit, mos_aux_fit, sab_aux_fit, sab_aux_fit_asymm, sab_aux_fit_vs_orb, matrix_s_aux_fit, matrix_s_aux_fit_kp, matrix_s_aux_fit_vs_orb, matrix_s_aux_fit_vs_orb_kp, task_list_aux_fit, matrix_ks_aux_fit, matrix_ks_aux_fit_kp, matrix_ks_aux_fit_im, matrix_ks_aux_fit_dft, matrix_ks_aux_fit_hfx, matrix_ks_aux_fit_dft_kp, matrix_ks_aux_fit_hfx_kp, rho_aux_fit, rho_aux_fit_buffer, admm_dm)
Get routine for the ADMM env.
Definition: admm_types.F:593
atomic_kind_types
Define the atomic kind types and their sub types.
Definition: atomic_kind_types.F:23
basis_set_types
Definition: basis_set_types.F:15
basis_set_types::get_gto_basis_set
subroutine, public get_gto_basis_set(gto_basis_set, name, aliases, norm_type, kind_radius, ncgf, nset, nsgf, cgf_symbol, sgf_symbol, norm_cgf, set_radius, lmax, lmin, lx, ly, lz, m, ncgf_set, npgf, nsgf_set, nshell, cphi, pgf_radius, sphi, scon, zet, first_cgf, first_sgf, l, last_cgf, last_sgf, n, gcc, maxco, maxl, maxpgf, maxsgf_set, maxshell, maxso, nco_sum, npgf_sum, nshell_sum, maxder, short_kind_radius)
...
Definition: basis_set_types.F:615
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_blacs_env::cp_blacs_env_release
subroutine, public cp_blacs_env_release(blacs_env)
releases the given blacs_env
Definition: cp_blacs_env.F:282
cp_blacs_env::cp_blacs_env_create
subroutine, public cp_blacs_env_create(blacs_env, para_env, blacs_grid_layout, blacs_repeatable, row_major, grid_2d)
allocates and initializes a type that represent a blacs context
Definition: cp_blacs_env.F:123
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_cp2k_link
Routines that link DBCSR and CP2K concepts together.
Definition: cp_dbcsr_cp2k_link.F:14
cp_dbcsr_cp2k_link::cp_dbcsr_alloc_block_from_nbl
subroutine, public cp_dbcsr_alloc_block_from_nbl(matrix, sab_orb, desymmetrize)
allocate the blocks of a dbcsr based on the neighbor list
Definition: cp_dbcsr_cp2k_link.F:445
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
cp_fm_struct
represent the structure of a full matrix
Definition: cp_fm_struct.F:14
cp_fm_struct::cp_fm_struct_create
subroutine, public cp_fm_struct_create(fmstruct, para_env, context, nrow_global, ncol_global, nrow_block, ncol_block, descriptor, first_p_pos, local_leading_dimension, template_fmstruct, square_blocks, force_block)
allocates and initializes a full matrix structure
Definition: cp_fm_struct.F:125
cp_fm_struct::cp_fm_struct_release
subroutine, public cp_fm_struct_release(fmstruct)
releases a full matrix structure
Definition: cp_fm_struct.F:320
cp_fm_types
represent a full matrix distributed on many processors
Definition: cp_fm_types.F:15
cp_fm_types::cp_fm_copy_general
subroutine, public cp_fm_copy_general(source, destination, para_env)
General copy of a fm matrix to another fm matrix. Uses non-blocking MPI rather than ScaLAPACK.
Definition: cp_fm_types.F:1538
cp_fm_types::cp_fm_get_info
subroutine, public cp_fm_get_info(matrix, name, nrow_global, ncol_global, nrow_block, ncol_block, nrow_local, ncol_local, row_indices, col_indices, local_data, context, nrow_locals, ncol_locals, matrix_struct, para_env)
returns all kind of information about the full matrix
Definition: cp_fm_types.F:1016
cp_fm_types::cp_fm_create
subroutine, public cp_fm_create(matrix, matrix_struct, name, use_sp)
creates a new full matrix with the given structure
Definition: cp_fm_types.F:167
distribution_1d_types
stores a lists of integer that are local to a processor. The idea is that these integers represent ob...
Definition: distribution_1d_types.F:24
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
hartree_local_methods
Definition: hartree_local_methods.F:8
hartree_local_methods::init_coulomb_local
subroutine, public init_coulomb_local(hartree_local, natom)
...
Definition: hartree_local_methods.F:68
hartree_local_types
Definition: hartree_local_types.F:8
hartree_local_types::hartree_local_release
subroutine, public hartree_local_release(hartree_local)
...
Definition: hartree_local_types.F:142
hartree_local_types::hartree_local_create
subroutine, public hartree_local_create(hartree_local)
...
Definition: hartree_local_types.F:128
input_constants
collects all constants needed in input so that they can be used without circular dependencies
Definition: input_constants.F:17
input_constants::tddfpt_kernel_none
integer, parameter, public tddfpt_kernel_none
Definition: input_constants.F:581
input_constants::tddfpt_kernel_full
integer, parameter, public tddfpt_kernel_full
Definition: input_constants.F:581
input_constants::tddfpt_kernel_stda
integer, parameter, public tddfpt_kernel_stda
Definition: input_constants.F:581
input_section_types
objects that represent the structure of input sections and the data contained in an input section
Definition: input_section_types.F:15
input_section_types::section_vals_val_get
subroutine, public section_vals_val_get(section_vals, keyword_name, i_rep_section, i_rep_val, n_rep_val, val, l_val, i_val, r_val, c_val, l_vals, i_vals, r_vals, c_vals, explicit)
returns the requested value
Definition: input_section_types.F:1040
kinds
Defines the basic variable types.
Definition: kinds.F:23
kinds::dp
integer, parameter, public dp
Definition: kinds.F:34
kinds::default_string_length
integer, parameter, public default_string_length
Definition: kinds.F:57
message_passing
Interface to the message passing library MPI.
Definition: message_passing.F:23
message_passing::mp_para_env_release
subroutine, public mp_para_env_release(para_env)
releases the para object (to be called when you don't want anymore the shared copy of this object)
Definition: message_passing.F:2027
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_retain
subroutine, public pw_env_retain(pw_env)
retains the pw_env (see doc/ReferenceCounting.html)
Definition: pw_env_types.F:161
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
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_kind_types
Define the quickstep kind type and their sub types.
Definition: qs_kind_types.F:23
qs_kind_types::get_qs_kind
subroutine, public get_qs_kind(qs_kind, basis_set, basis_type, ncgf, nsgf, all_potential, tnadd_potential, gth_potential, sgp_potential, upf_potential, se_parameter, dftb_parameter, xtb_parameter, dftb3_param, zeff, elec_conf, mao, lmax_dftb, alpha_core_charge, ccore_charge, core_charge, core_charge_radius, paw_proj_set, paw_atom, hard_radius, hard0_radius, max_rad_local, covalent_radius, vdw_radius, gpw_r3d_rs_type_forced, harmonics, max_iso_not0, max_s_harm, grid_atom, ngrid_ang, ngrid_rad, lmax_rho0, dft_plus_u_atom, l_of_dft_plus_u, n_of_dft_plus_u, u_minus_j, U_of_dft_plus_u, J_of_dft_plus_u, alpha_of_dft_plus_u, beta_of_dft_plus_u, J0_of_dft_plus_u, occupation_of_dft_plus_u, dispersion, bs_occupation, magnetization, no_optimize, addel, laddel, naddel, orbitals, max_scf, eps_scf, smear, u_ramping, u_minus_j_target, eps_u_ramping, init_u_ramping_each_scf, reltmat, ghost, floating, name, element_symbol, pao_basis_size, pao_potentials, pao_descriptors, nelec)
Get attributes of an atomic kind.
Definition: qs_kind_types.F:451
qs_ks_types
Definition: qs_ks_types.F:15
qs_local_rho_types
Definition: qs_local_rho_types.F:8
qs_local_rho_types::local_rho_set_create
subroutine, public local_rho_set_create(local_rho_set)
...
Definition: qs_local_rho_types.F:194
qs_local_rho_types::local_rho_set_release
subroutine, public local_rho_set_release(local_rho_set)
...
Definition: qs_local_rho_types.F:213
qs_neighbor_list_types
Define the neighbor list data types and the corresponding functionality.
Definition: qs_neighbor_list_types.F:17
qs_neighbor_list_types::release_neighbor_list_sets
subroutine, public release_neighbor_list_sets(nlists)
releases an array of neighbor_list_sets
Definition: qs_neighbor_list_types.F:1097
qs_neighbor_lists
Generate the atomic neighbor lists.
Definition: qs_neighbor_lists.F:19
qs_neighbor_lists::atom2d_cleanup
subroutine, public atom2d_cleanup(atom2d)
free the internals of atom2d
Definition: qs_neighbor_lists.F:131
qs_neighbor_lists::pair_radius_setup
subroutine, public pair_radius_setup(present_a, present_b, radius_a, radius_b, pair_radius, prmin)
...
Definition: qs_neighbor_lists.F:1618
qs_neighbor_lists::build_neighbor_lists
subroutine, public build_neighbor_lists(ab_list, particle_set, atom, cell, pair_radius, subcells, mic, symmetric, molecular, subset_of_mol, current_subset, operator_type, nlname, atomb_to_keep)
Build simple pair neighbor lists.
Definition: qs_neighbor_lists.F:1020
qs_neighbor_lists::atom2d_build
subroutine, public atom2d_build(atom2d, distribution_1d, distribution_2d, atomic_kind_set, molecule_set, molecule_only, particle_set)
Build some distribution structure of atoms, refactored from build_qs_neighbor_lists.
Definition: qs_neighbor_lists.F:173
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_methods
Definition: qs_rho0_methods.F:9
qs_rho0_methods::init_rho0
subroutine, public init_rho0(local_rho_set, qs_env, gapw_control, zcore)
...
Definition: qs_rho0_methods.F:348
qs_rho_atom_methods
Definition: qs_rho_atom_methods.F:7
qs_rho_atom_methods::allocate_rho_atom_internals
subroutine, public allocate_rho_atom_internals(rho_atom_set, atomic_kind_set, qs_kind_set, dft_control, para_env)
...
Definition: qs_rho_atom_methods.F:916
qs_tddfpt2_subgroups
Definition: qs_tddfpt2_subgroups.F:8
qs_tddfpt2_subgroups::tddfpt_sub_env_init
subroutine, public tddfpt_sub_env_init(sub_env, qs_env, mos_occ, kernel)
Split MPI communicator to create a set of parallel (sub)groups.
Definition: qs_tddfpt2_subgroups.F:180
qs_tddfpt2_subgroups::tddfpt_sub_env_release
subroutine, public tddfpt_sub_env_release(sub_env)
Release parallel group environment.
Definition: qs_tddfpt2_subgroups.F:411
qs_tddfpt2_subgroups::tddfpt_fm_replicate_across_subgroups
subroutine, public tddfpt_fm_replicate_across_subgroups(fm_src, fm_dest_sub, sub_env)
Replicate a globally distributed matrix across all sub-groups. At the end every sub-group will hold a...
Definition: qs_tddfpt2_subgroups.F:794
qs_tddfpt2_subgroups::tddfpt_dbcsr_create_by_dist
subroutine, public tddfpt_dbcsr_create_by_dist(matrix, template, dbcsr_dist, sab)
Create a DBCSR matrix based on a template matrix, distribution object, and the list of neighbours.
Definition: qs_tddfpt2_subgroups.F:741
task_list_methods
generate the tasks lists used by collocate and integrate routines
Definition: task_list_methods.F:14
task_list_methods::generate_qs_task_list
subroutine, public generate_qs_task_list(ks_env, task_list, reorder_rs_grid_ranks, skip_load_balance_distributed, soft_valid, basis_type, pw_env_external, sab_orb_external)
...
Definition: task_list_methods.F:119
task_list_types
types for task lists
Definition: task_list_types.F:14
task_list_types::deallocate_task_list
subroutine, public deallocate_task_list(task_list)
deallocates the components and the object itself
Definition: task_list_types.F:145
task_list_types::allocate_task_list
subroutine, public allocate_task_list(task_list)
allocates and initialised the components of the task_list_type
Definition: task_list_types.F:97