(git:ed6f26b)
Loading...
Searching...
No Matches
mixed_cdft_utils.F
Go to the documentation of this file.
1!--------------------------------------------------------------------------------------------------!
2! CP2K: A general program to perform molecular dynamics simulations !
3! Copyright 2000-2025 CP2K developers group <https://cp2k.org> !
4! !
5! SPDX-License-Identifier: GPL-2.0-or-later !
6!--------------------------------------------------------------------------------------------------!
7
8! **************************************************************************************************
9!> \brief Utility subroutines for mixed CDFT calculations
10!> \par History
11!> separated from mixed_cdft_methods [01.2017]
12!> \author Nico Holmberg [01.2017]
13! **************************************************************************************************
14MODULE mixed_cdft_utils
15 USE atomic_kind_types, ONLY: atomic_kind_type
16 USE cell_types, ONLY: cell_type
17 USE cp_array_utils, ONLY: cp_1d_i_p_type,&
18 cp_1d_r_p_type,&
19 cp_2d_r_p_type
20 USE cp_blacs_env, ONLY: cp_blacs_env_create,&
21 cp_blacs_env_type
22 USE cp_control_types, ONLY: dft_control_type
23 USE cp_dbcsr_api, ONLY: dbcsr_desymmetrize,&
24 dbcsr_get_info,&
25 dbcsr_init_p,&
26 dbcsr_p_type,&
27 dbcsr_release,&
28 dbcsr_release_p,&
29 dbcsr_type
30 USE cp_dbcsr_operations, ONLY: copy_dbcsr_to_fm,&
31 copy_fm_to_dbcsr_bc
32 USE cp_files, ONLY: open_file
33 USE cp_fm_struct, ONLY: cp_fm_struct_create,&
34 cp_fm_struct_release,&
35 cp_fm_struct_type
36 USE cp_fm_types, ONLY: cp_fm_copy_general,&
37 cp_fm_create,&
38 cp_fm_get_info,&
39 cp_fm_release,&
40 cp_fm_to_fm,&
41 cp_fm_type
42 USE cp_log_handling, ONLY: cp_get_default_logger,&
43 cp_logger_create,&
44 cp_logger_set,&
45 cp_logger_type,&
46 cp_to_string
47 USE cp_output_handling, ONLY: cp_print_key_finished_output,&
48 cp_print_key_unit_nr
49 USE cp_realspace_grid_init, ONLY: init_input_type
50 USE cp_subsys_types, ONLY: cp_subsys_get,&
51 cp_subsys_type
52 USE cube_utils, ONLY: init_cube_info,&
53 return_cube_max_iradius
54 USE d3_poly, ONLY: init_d3_poly_module
55 USE force_env_types, ONLY: force_env_get,&
56 force_env_type,&
57 multiple_fe_list
58 USE gaussian_gridlevels, ONLY: init_gaussian_gridlevel
59 USE global_types, ONLY: global_environment_type
60 USE hirshfeld_types, ONLY: create_hirshfeld_type,&
61 release_hirshfeld_type,&
62 set_hirshfeld_info
63 USE input_constants, ONLY: becke_cutoff_element,&
64 mixed_cdft_parallel,&
65 mixed_cdft_parallel_nobuild,&
66 mixed_cdft_serial,&
67 outer_scf_becke_constraint,&
68 outer_scf_hirshfeld_constraint,&
69 shape_function_gaussian
70 USE input_section_types, ONLY: section_vals_duplicate,&
71 section_vals_get,&
72 section_vals_get_subs_vals,&
73 section_vals_release,&
74 section_vals_type,&
75 section_vals_val_get
76 USE kinds, ONLY: default_path_length,&
77 dp
78 USE message_passing, ONLY: mp_request_type,&
79 mp_waitall
80 USE mixed_cdft_types, ONLY: mixed_cdft_result_type_release,&
81 mixed_cdft_result_type_set,&
82 mixed_cdft_settings_type,&
83 mixed_cdft_type,&
84 mixed_cdft_work_type_init
85 USE mixed_environment_types, ONLY: get_mixed_env,&
86 mixed_environment_type
87 USE pw_env_methods, ONLY: pw_env_create
88 USE pw_env_types, ONLY: pw_env_get,&
89 pw_env_type
90 USE pw_grid_types, ONLY: halfspace,&
91 pw_grid_type
92 USE pw_grids, ONLY: do_pw_grid_blocked_false,&
93 pw_grid_create,&
94 pw_grid_release
95 USE pw_pool_types, ONLY: pw_pool_create,&
96 pw_pool_p_type,&
97 pw_pool_type
98 USE qs_cdft_types, ONLY: cdft_control_create,&
99 cdft_control_type
100 USE qs_environment_types, ONLY: get_qs_env,&
101 qs_environment_type
102 USE qs_kind_types, ONLY: create_qs_kind_set,&
103 qs_kind_type
104 USE realspace_grid_types, ONLY: realspace_grid_desc_p_type,&
105 realspace_grid_input_type,&
106 realspace_grid_type,&
107 rs_grid_create,&
108 rs_grid_create_descriptor,&
109 rs_grid_print
110#include "./base/base_uses.f90"
111
112 IMPLICIT NONE
113 PRIVATE
114
115! *** Public subroutines ***
116
117 PUBLIC :: mixed_cdft_parse_settings, mixed_cdft_transfer_settings, &
118 mixed_cdft_init_structures, mixed_cdft_redistribute_arrays, &
119 mixed_cdft_print_couplings, map_permutation_to_states, hfun_zero, &
120 mixed_cdft_release_work, mixed_cdft_read_block_diag, &
121 mixed_cdft_get_blocks, mixed_cdft_diagonalize_blocks, &
122 mixed_cdft_assemble_block_diag
123
124 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'mixed_cdft_utils'
125
126CONTAINS
127
128! **************************************************************************************************
129!> \brief Parse settings for mixed cdft calculation and check their consistency
130!> \param force_env the force_env that holds the CDFT mixed_env
131!> \param mixed_env the mixed_env that holds the CDFT states
132!> \param mixed_cdft control section for mixed CDFT
133!> \param settings container for settings related to the mixed CDFT calculation
134!> \param natom the total number of atoms
135!> \par History
136!> 01.2017 created [Nico Holmberg]
137! **************************************************************************************************
138 SUBROUTINE mixed_cdft_parse_settings(force_env, mixed_env, mixed_cdft, &
139 settings, natom)
140 TYPE(force_env_type), POINTER :: force_env
141 TYPE(mixed_environment_type), POINTER :: mixed_env
142 TYPE(mixed_cdft_type), POINTER :: mixed_cdft
143 TYPE(mixed_cdft_settings_type) :: settings
144 INTEGER :: natom
145
146 INTEGER :: i, iatom, iforce_eval, igroup, &
147 nforce_eval, nkinds
148 INTEGER, ALLOCATABLE, DIMENSION(:, :) :: constraint_type
149 INTEGER, ALLOCATABLE, DIMENSION(:, :, :) :: array_sizes
150 LOGICAL :: is_match
151 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
152 TYPE(cdft_control_type), POINTER :: cdft_control
153 TYPE(cp_1d_i_p_type), ALLOCATABLE, DIMENSION(:, :) :: atoms
154 TYPE(cp_1d_r_p_type), ALLOCATABLE, DIMENSION(:, :) :: coeff
155 TYPE(dft_control_type), POINTER :: dft_control
156 TYPE(force_env_type), POINTER :: force_env_qs
157 TYPE(pw_env_type), POINTER :: pw_env
158 TYPE(pw_pool_type), POINTER :: auxbas_pw_pool
159 TYPE(qs_environment_type), POINTER :: qs_env
160
161 NULLIFY (dft_control, qs_env, pw_env, auxbas_pw_pool, force_env_qs, &
162 cdft_control)
163 ! Allocate storage for temporaries used for checking settings consistency
164 settings%max_nkinds = 30
165 nforce_eval = SIZE(force_env%sub_force_env)
166 ALLOCATE (settings%grid_span(nforce_eval))
167 ALLOCATE (settings%npts(3, nforce_eval))
168 ALLOCATE (settings%cutoff(nforce_eval))
169 ALLOCATE (settings%rel_cutoff(nforce_eval))
170 ALLOCATE (settings%spherical(nforce_eval))
171 ALLOCATE (settings%rs_dims(2, nforce_eval))
172 ALLOCATE (settings%odd(nforce_eval))
173 ALLOCATE (settings%atoms(natom, nforce_eval))
174 IF (mixed_cdft%run_type == mixed_cdft_parallel) THEN
175 ALLOCATE (settings%coeffs(natom, nforce_eval))
176 settings%coeffs = 0.0_dp
177 END IF
178 ! Some of the checked settings are only defined for certain types of constraints
179 ! We nonetheless use arrays that are large enough to contain settings for all constraints
180 ! This is not completely optimal...
181 ALLOCATE (settings%si(6, nforce_eval))
182 ALLOCATE (settings%sb(8, nforce_eval))
183 ALLOCATE (settings%sr(5, nforce_eval))
184 ALLOCATE (settings%cutoffs(settings%max_nkinds, nforce_eval))
185 ALLOCATE (settings%radii(settings%max_nkinds, nforce_eval))
186 settings%grid_span = 0
187 settings%npts = 0
188 settings%cutoff = 0.0_dp
189 settings%rel_cutoff = 0.0_dp
190 settings%spherical = 0
191 settings%is_spherical = .false.
192 settings%rs_dims = 0
193 settings%odd = 0
194 settings%is_odd = .false.
195 settings%atoms = 0
196 settings%si = 0
197 settings%sr = 0.0_dp
198 settings%sb = .false.
199 settings%cutoffs = 0.0_dp
200 settings%radii = 0.0_dp
201 ! Get information from the sub_force_envs
202 DO iforce_eval = 1, nforce_eval
203 IF (.NOT. ASSOCIATED(force_env%sub_force_env(iforce_eval)%force_env)) cycle
204 force_env_qs => force_env%sub_force_env(iforce_eval)%force_env
205 IF (mixed_env%do_mixed_qmmm_cdft) THEN
206 qs_env => force_env_qs%qmmm_env%qs_env
207 ELSE
208 CALL force_env_get(force_env_qs, qs_env=qs_env)
209 END IF
210 CALL get_qs_env(qs_env, pw_env=pw_env, dft_control=dft_control)
211 IF (.NOT. dft_control%qs_control%cdft) &
212 CALL cp_abort(__location__, &
213 "A mixed CDFT simulation with multiple force_evals was requested, "// &
214 "but CDFT constraints were not active in the QS section of all force_evals!")
215 cdft_control => dft_control%qs_control%cdft_control
216 CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool)
217 settings%bo = auxbas_pw_pool%pw_grid%bounds_local
218 ! Only the rank 0 process collects info about pw_grid and CDFT
219 IF (force_env_qs%para_env%is_source()) THEN
220 ! Grid settings
221 settings%grid_span(iforce_eval) = auxbas_pw_pool%pw_grid%grid_span
222 settings%npts(:, iforce_eval) = auxbas_pw_pool%pw_grid%npts
223 settings%cutoff(iforce_eval) = auxbas_pw_pool%pw_grid%cutoff
224 settings%rel_cutoff(iforce_eval) = dft_control%qs_control%relative_cutoff
225 IF (auxbas_pw_pool%pw_grid%spherical) settings%spherical(iforce_eval) = 1
226 settings%rs_dims(:, iforce_eval) = auxbas_pw_pool%pw_grid%para%group%num_pe_cart
227 IF (auxbas_pw_pool%pw_grid%grid_span == halfspace) settings%odd(iforce_eval) = 1
228 ! Becke constraint atoms/coeffs
229 IF (cdft_control%natoms .GT. SIZE(settings%atoms, 1)) &
230 CALL cp_abort(__location__, &
231 "More CDFT constraint atoms than defined in mixed section. "// &
232 "Use default values for MIXED\MAPPING.")
233 settings%atoms(1:cdft_control%natoms, iforce_eval) = cdft_control%atoms
234 IF (mixed_cdft%run_type == mixed_cdft_parallel) &
235 settings%coeffs(1:cdft_control%natoms, iforce_eval) = cdft_control%group(1)%coeff
236 ! Integer type settings
237 IF (cdft_control%type == outer_scf_becke_constraint) THEN
238 settings%si(1, iforce_eval) = cdft_control%becke_control%cutoff_type
239 settings%si(2, iforce_eval) = cdft_control%becke_control%cavity_shape
240 END IF
241 settings%si(3, iforce_eval) = dft_control%multiplicity
242 settings%si(4, iforce_eval) = SIZE(cdft_control%group)
243 settings%si(5, iforce_eval) = cdft_control%type
244 IF (cdft_control%type == outer_scf_hirshfeld_constraint) THEN
245 settings%si(6, iforce_eval) = cdft_control%hirshfeld_control%shape_function
246 settings%si(6, iforce_eval) = cdft_control%hirshfeld_control%gaussian_shape
247 END IF
248 ! Logicals
249 IF (cdft_control%type == outer_scf_becke_constraint) THEN
250 settings%sb(1, iforce_eval) = cdft_control%becke_control%cavity_confine
251 settings%sb(2, iforce_eval) = cdft_control%becke_control%should_skip
252 settings%sb(3, iforce_eval) = cdft_control%becke_control%print_cavity
253 settings%sb(4, iforce_eval) = cdft_control%becke_control%in_memory
254 settings%sb(5, iforce_eval) = cdft_control%becke_control%adjust
255 settings%sb(8, iforce_eval) = cdft_control%becke_control%use_bohr
256 END IF
257 IF (cdft_control%type == outer_scf_hirshfeld_constraint) THEN
258 settings%sb(8, iforce_eval) = cdft_control%hirshfeld_control%use_bohr
259 END IF
260 settings%sb(6, iforce_eval) = cdft_control%atomic_charges
261 settings%sb(7, iforce_eval) = qs_env%has_unit_metric
262 ! Reals
263 IF (cdft_control%type == outer_scf_becke_constraint) THEN
264 settings%sr(1, iforce_eval) = cdft_control%becke_control%rcavity
265 settings%sr(2, iforce_eval) = cdft_control%becke_control%rglobal
266 settings%sr(3, iforce_eval) = cdft_control%becke_control%eps_cavity
267 END IF
268 IF (cdft_control%type == outer_scf_hirshfeld_constraint) THEN
269 settings%sr(2, iforce_eval) = cdft_control%hirshfeld_control%radius
270 END IF
271 settings%sr(4, iforce_eval) = dft_control%qs_control%eps_rho_rspace
272 settings%sr(5, iforce_eval) = pw_env%cube_info(pw_env%auxbas_grid)%max_rad_ga
273 IF (cdft_control%type == outer_scf_becke_constraint) THEN
274 IF (cdft_control%becke_control%cutoff_type == becke_cutoff_element) THEN
275 nkinds = SIZE(cdft_control%becke_control%cutoffs_tmp)
276 IF (nkinds .GT. settings%max_nkinds) &
277 CALL cp_abort(__location__, &
278 "More than "//trim(cp_to_string(settings%max_nkinds))// &
279 " unique elements were defined in BECKE_CONSTRAINT\ELEMENT_CUTOFF. Are you sure"// &
280 " your input is correct? If yes, please increase max_nkinds and recompile.")
281 settings%cutoffs(1:nkinds, iforce_eval) = cdft_control%becke_control%cutoffs_tmp(:)
282 END IF
283 IF (cdft_control%becke_control%adjust) THEN
284 CALL get_qs_env(qs_env, atomic_kind_set=atomic_kind_set)
285 IF (.NOT. SIZE(atomic_kind_set) == SIZE(cdft_control%becke_control%radii_tmp)) &
286 CALL cp_abort(__location__, &
287 "Length of keyword BECKE_CONSTRAINT\ATOMIC_RADII does not "// &
288 "match number of atomic kinds in the input coordinate file.")
289 nkinds = SIZE(cdft_control%becke_control%radii_tmp)
290 IF (nkinds .GT. settings%max_nkinds) &
291 CALL cp_abort(__location__, &
292 "More than "//trim(cp_to_string(settings%max_nkinds))// &
293 " unique elements were defined in BECKE_CONSTRAINT\ATOMIC_RADII. Are you sure"// &
294 " your input is correct? If yes, please increase max_nkinds and recompile.")
295 settings%radii(1:nkinds, iforce_eval) = cdft_control%becke_control%radii_tmp(:)
296 END IF
297 END IF
298 IF (cdft_control%type == outer_scf_hirshfeld_constraint) THEN
299 IF (ASSOCIATED(cdft_control%hirshfeld_control%radii)) THEN
300 CALL get_qs_env(qs_env, atomic_kind_set=atomic_kind_set)
301 IF (.NOT. SIZE(atomic_kind_set) == SIZE(cdft_control%hirshfeld_control%radii)) &
302 CALL cp_abort(__location__, &
303 "Length of keyword HIRSHFELD_CONSTRAINT&RADII does not "// &
304 "match number of atomic kinds in the input coordinate file.")
305 nkinds = SIZE(cdft_control%hirshfeld_control%radii)
306 IF (nkinds .GT. settings%max_nkinds) &
307 CALL cp_abort(__location__, &
308 "More than "//trim(cp_to_string(settings%max_nkinds))// &
309 " unique elements were defined in HIRSHFELD_CONSTRAINT&RADII. Are you sure"// &
310 " your input is correct? If yes, please increase max_nkinds and recompile.")
311 settings%radii(1:nkinds, iforce_eval) = cdft_control%hirshfeld_control%radii(:)
312 END IF
313 END IF
314 END IF
315 END DO
316 ! Make sure the grids are consistent
317 CALL force_env%para_env%sum(settings%grid_span)
318 CALL force_env%para_env%sum(settings%npts)
319 CALL force_env%para_env%sum(settings%cutoff)
320 CALL force_env%para_env%sum(settings%rel_cutoff)
321 CALL force_env%para_env%sum(settings%spherical)
322 CALL force_env%para_env%sum(settings%rs_dims)
323 CALL force_env%para_env%sum(settings%odd)
324 is_match = .true.
325 DO iforce_eval = 2, nforce_eval
326 is_match = is_match .AND. (settings%grid_span(1) == settings%grid_span(iforce_eval))
327 is_match = is_match .AND. (settings%npts(1, 1) == settings%npts(1, iforce_eval))
328 is_match = is_match .AND. (settings%cutoff(1) == settings%cutoff(iforce_eval))
329 is_match = is_match .AND. (settings%rel_cutoff(1) == settings%rel_cutoff(iforce_eval))
330 is_match = is_match .AND. (settings%spherical(1) == settings%spherical(iforce_eval))
331 is_match = is_match .AND. (settings%rs_dims(1, 1) == settings%rs_dims(1, iforce_eval))
332 is_match = is_match .AND. (settings%rs_dims(2, 1) == settings%rs_dims(2, iforce_eval))
333 is_match = is_match .AND. (settings%odd(1) == settings%odd(iforce_eval))
334 END DO
335 IF (.NOT. is_match) &
336 CALL cp_abort(__location__, &
337 "Mismatch detected in the &MGRID settings of the CDFT force_evals.")
338 IF (settings%spherical(1) == 1) settings%is_spherical = .true.
339 IF (settings%odd(1) == 1) settings%is_odd = .true.
340 ! Make sure CDFT settings are consistent
341 CALL force_env%para_env%sum(settings%atoms)
342 IF (mixed_cdft%run_type == mixed_cdft_parallel) &
343 CALL force_env%para_env%sum(settings%coeffs)
344 settings%ncdft = 0
345 DO i = 1, SIZE(settings%atoms, 1)
346 DO iforce_eval = 2, nforce_eval
347 IF (mixed_cdft%run_type == mixed_cdft_parallel) THEN
348 IF (settings%atoms(i, 1) /= settings%atoms(i, iforce_eval)) is_match = .false.
349 IF (settings%coeffs(i, 1) /= settings%coeffs(i, iforce_eval)) is_match = .false.
350 END IF
351 END DO
352 IF (settings%atoms(i, 1) /= 0) settings%ncdft = settings%ncdft + 1
353 END DO
354 IF (.NOT. is_match .AND. mixed_cdft%run_type == mixed_cdft_parallel) &
355 CALL cp_abort(__location__, &
356 "Mismatch detected in the &CDFT section of the CDFT force_evals. "// &
357 "Parallel mode mixed CDFT requires identical constraint definitions in both CDFT states. "// &
358 "Switch to serial mode or disable keyword PARALLEL_BUILD if you "// &
359 "want to use nonidentical constraint definitions.")
360 CALL force_env%para_env%sum(settings%si)
361 CALL force_env%para_env%sum(settings%sr)
362 DO i = 1, SIZE(settings%sb, 1)
363 CALL force_env%para_env%sum(settings%sb(i, 1))
364 DO iforce_eval = 2, nforce_eval
365 CALL force_env%para_env%sum(settings%sb(i, iforce_eval))
366 IF (settings%sb(i, 1) .NEQV. settings%sb(i, iforce_eval)) is_match = .false.
367 END DO
368 END DO
369 DO i = 1, SIZE(settings%si, 1)
370 DO iforce_eval = 2, nforce_eval
371 IF (settings%si(i, 1) /= settings%si(i, iforce_eval)) is_match = .false.
372 END DO
373 END DO
374 DO i = 1, SIZE(settings%sr, 1)
375 DO iforce_eval = 2, nforce_eval
376 IF (settings%sr(i, 1) /= settings%sr(i, iforce_eval)) is_match = .false.
377 END DO
378 END DO
379 IF (.NOT. is_match) &
380 CALL cp_abort(__location__, &
381 "Mismatch detected in the &CDFT settings of the CDFT force_evals.")
382 ! Some CDFT features are currently disabled for mixed calculations: check that these features were not requested
383 IF (mixed_cdft%dlb .AND. .NOT. settings%sb(1, 1)) &
384 CALL cp_abort(__location__, &
385 "Parallel mode mixed CDFT load balancing requires Gaussian cavity confinement.")
386 ! Check for identical constraints in case of run type serial/parallel_nobuild
387 IF (mixed_cdft%run_type /= mixed_cdft_parallel) THEN
388 ! Get array sizes
389 ALLOCATE (array_sizes(nforce_eval, settings%si(4, 1), 2))
390 array_sizes(:, :, :) = 0
391 DO iforce_eval = 1, nforce_eval
392 IF (.NOT. ASSOCIATED(force_env%sub_force_env(iforce_eval)%force_env)) cycle
393 force_env_qs => force_env%sub_force_env(iforce_eval)%force_env
394 IF (mixed_env%do_mixed_qmmm_cdft) THEN
395 qs_env => force_env_qs%qmmm_env%qs_env
396 ELSE
397 CALL force_env_get(force_env_qs, qs_env=qs_env)
398 END IF
399 CALL get_qs_env(qs_env, dft_control=dft_control)
400 cdft_control => dft_control%qs_control%cdft_control
401 IF (force_env_qs%para_env%is_source()) THEN
402 DO igroup = 1, SIZE(cdft_control%group)
403 array_sizes(iforce_eval, igroup, 1) = SIZE(cdft_control%group(igroup)%atoms)
404 array_sizes(iforce_eval, igroup, 2) = SIZE(cdft_control%group(igroup)%coeff)
405 END DO
406 END IF
407 END DO
408 ! Sum up array sizes and check consistency
409 CALL force_env%para_env%sum(array_sizes)
410 IF (any(array_sizes(:, :, 1) /= array_sizes(1, 1, 1)) .OR. &
411 any(array_sizes(:, :, 2) /= array_sizes(1, 1, 2))) &
412 mixed_cdft%identical_constraints = .false.
413 ! Check constraint definitions
414 IF (mixed_cdft%identical_constraints) THEN
415 ! Prepare temporary storage
416 ALLOCATE (atoms(nforce_eval, settings%si(4, 1)))
417 ALLOCATE (coeff(nforce_eval, settings%si(4, 1)))
418 ALLOCATE (constraint_type(nforce_eval, settings%si(4, 1)))
419 constraint_type(:, :) = 0
420 DO iforce_eval = 1, nforce_eval
421 DO i = 1, settings%si(4, 1)
422 NULLIFY (atoms(iforce_eval, i)%array)
423 NULLIFY (coeff(iforce_eval, i)%array)
424 ALLOCATE (atoms(iforce_eval, i)%array(array_sizes(iforce_eval, i, 1)))
425 ALLOCATE (coeff(iforce_eval, i)%array(array_sizes(iforce_eval, i, 1)))
426 atoms(iforce_eval, i)%array(:) = 0
427 coeff(iforce_eval, i)%array(:) = 0
428 END DO
429 ! Get constraint definitions
430 IF (.NOT. ASSOCIATED(force_env%sub_force_env(iforce_eval)%force_env)) cycle
431 force_env_qs => force_env%sub_force_env(iforce_eval)%force_env
432 IF (mixed_env%do_mixed_qmmm_cdft) THEN
433 qs_env => force_env_qs%qmmm_env%qs_env
434 ELSE
435 CALL force_env_get(force_env_qs, qs_env=qs_env)
436 END IF
437 CALL get_qs_env(qs_env, dft_control=dft_control)
438 cdft_control => dft_control%qs_control%cdft_control
439 IF (force_env_qs%para_env%is_source()) THEN
440 DO i = 1, settings%si(4, 1)
441 atoms(iforce_eval, i)%array(:) = cdft_control%group(i)%atoms
442 coeff(iforce_eval, i)%array(:) = cdft_control%group(i)%coeff
443 constraint_type(iforce_eval, i) = cdft_control%group(i)%constraint_type
444 END DO
445 END IF
446 END DO
447 ! Sum up constraint definitions and check consistency
448 DO i = 1, settings%si(4, 1)
449 DO iforce_eval = 1, nforce_eval
450 CALL force_env%para_env%sum(atoms(iforce_eval, i)%array)
451 CALL force_env%para_env%sum(coeff(iforce_eval, i)%array)
452 CALL force_env%para_env%sum(constraint_type(iforce_eval, i))
453 END DO
454 DO iforce_eval = 2, nforce_eval
455 DO iatom = 1, SIZE(atoms(1, i)%array)
456 IF (atoms(1, i)%array(iatom) /= atoms(iforce_eval, i)%array(iatom)) &
457 mixed_cdft%identical_constraints = .false.
458 IF (coeff(1, i)%array(iatom) /= coeff(iforce_eval, i)%array(iatom)) &
459 mixed_cdft%identical_constraints = .false.
460 IF (.NOT. mixed_cdft%identical_constraints) EXIT
461 END DO
462 IF (constraint_type(1, i) /= constraint_type(iforce_eval, i)) &
463 mixed_cdft%identical_constraints = .false.
464 IF (.NOT. mixed_cdft%identical_constraints) EXIT
465 END DO
466 IF (.NOT. mixed_cdft%identical_constraints) EXIT
467 END DO
468 ! Deallocate temporary storage
469 DO iforce_eval = 1, nforce_eval
470 DO i = 1, settings%si(4, 1)
471 DEALLOCATE (atoms(iforce_eval, i)%array)
472 DEALLOCATE (coeff(iforce_eval, i)%array)
473 END DO
474 END DO
475 DEALLOCATE (atoms)
476 DEALLOCATE (coeff)
477 DEALLOCATE (constraint_type)
478 END IF
479 DEALLOCATE (array_sizes)
480 END IF
481 ! Deallocate some arrays that are no longer needed
482 IF (mixed_cdft%identical_constraints .AND. mixed_cdft%run_type /= mixed_cdft_parallel_nobuild) THEN
483 DO iforce_eval = 1, nforce_eval
484 IF (.NOT. ASSOCIATED(force_env%sub_force_env(iforce_eval)%force_env)) cycle
485 force_env_qs => force_env%sub_force_env(iforce_eval)%force_env
486 IF (mixed_env%do_mixed_qmmm_cdft) THEN
487 qs_env => force_env_qs%qmmm_env%qs_env
488 ELSE
489 CALL force_env_get(force_env_qs, qs_env=qs_env)
490 END IF
491 CALL get_qs_env(qs_env, dft_control=dft_control)
492 cdft_control => dft_control%qs_control%cdft_control
493 IF (mixed_cdft%run_type == mixed_cdft_parallel) THEN
494 IF (.NOT. dft_control%qs_control%gapw) THEN
495 DO i = 1, SIZE(cdft_control%group)
496 DEALLOCATE (cdft_control%group(i)%coeff)
497 DEALLOCATE (cdft_control%group(i)%atoms)
498 END DO
499 IF (.NOT. cdft_control%atomic_charges) DEALLOCATE (cdft_control%atoms)
500 END IF
501 ELSE IF (mixed_cdft%run_type == mixed_cdft_serial) THEN
502 IF (iforce_eval == 1) cycle
503 DO igroup = 1, SIZE(cdft_control%group)
504 IF (.NOT. dft_control%qs_control%gapw) THEN
505 DEALLOCATE (cdft_control%group(igroup)%coeff)
506 DEALLOCATE (cdft_control%group(igroup)%atoms)
507 END IF
508 END DO
509 IF (cdft_control%type == outer_scf_becke_constraint) THEN
510 IF (.NOT. cdft_control%atomic_charges) DEALLOCATE (cdft_control%atoms)
511 IF (cdft_control%becke_control%cavity_confine) &
512 CALL release_hirshfeld_type(cdft_control%becke_control%cavity_env)
513 IF (cdft_control%becke_control%cutoff_type == becke_cutoff_element) &
514 DEALLOCATE (cdft_control%becke_control%cutoffs_tmp)
515 IF (cdft_control%becke_control%adjust) &
516 DEALLOCATE (cdft_control%becke_control%radii_tmp)
517 END IF
518 END IF
519 END DO
520 END IF
521
522 END SUBROUTINE mixed_cdft_parse_settings
523
524! **************************************************************************************************
525!> \brief Transfer settings to mixed_cdft
526!> \param force_env the force_env that holds the CDFT states
527!> \param mixed_cdft the control section for mixed CDFT calculations
528!> \param settings container for settings related to the mixed CDFT calculation
529!> \par History
530!> 01.2017 created [Nico Holmberg]
531! **************************************************************************************************
532 SUBROUTINE mixed_cdft_transfer_settings(force_env, mixed_cdft, settings)
533 TYPE(force_env_type), POINTER :: force_env
534 TYPE(mixed_cdft_type), POINTER :: mixed_cdft
535 TYPE(mixed_cdft_settings_type) :: settings
536
537 INTEGER :: i, nkinds
538 LOGICAL :: is_match
539 TYPE(cdft_control_type), POINTER :: cdft_control
540
541 NULLIFY (cdft_control)
542 is_match = .true.
543 ! Transfer global settings
544 mixed_cdft%multiplicity = settings%si(3, 1)
545 mixed_cdft%has_unit_metric = settings%sb(7, 1)
546 mixed_cdft%eps_rho_rspace = settings%sr(4, 1)
547 mixed_cdft%nconstraint = settings%si(4, 1)
548 settings%radius = settings%sr(5, 1)
549 ! Transfer settings only needed if the constraint should be built in parallel
550 IF (mixed_cdft%run_type == mixed_cdft_parallel) THEN
551 IF (settings%sb(6, 1)) &
552 CALL cp_abort(__location__, &
553 "Calculation of atomic Becke charges not supported with parallel mode mixed CDFT")
554 IF (mixed_cdft%nconstraint /= 1) &
555 CALL cp_abort(__location__, &
556 "Parallel mode mixed CDFT does not yet support multiple constraints.")
557
558 IF (settings%si(5, 1) /= outer_scf_becke_constraint) &
559 CALL cp_abort(__location__, &
560 "Parallel mode mixed CDFT does not support Hirshfeld constraints.")
561
562 ALLOCATE (mixed_cdft%cdft_control)
563 CALL cdft_control_create(mixed_cdft%cdft_control)
564 cdft_control => mixed_cdft%cdft_control
565 ALLOCATE (cdft_control%atoms(settings%ncdft))
566 cdft_control%atoms = settings%atoms(1:settings%ncdft, 1)
567 ALLOCATE (cdft_control%group(1))
568 ALLOCATE (cdft_control%group(1)%atoms(settings%ncdft))
569 ALLOCATE (cdft_control%group(1)%coeff(settings%ncdft))
570 NULLIFY (cdft_control%group(1)%weight)
571 NULLIFY (cdft_control%group(1)%gradients)
572 NULLIFY (cdft_control%group(1)%integrated)
573 cdft_control%group(1)%atoms = cdft_control%atoms
574 cdft_control%group(1)%coeff = settings%coeffs(1:settings%ncdft, 1)
575 cdft_control%natoms = settings%ncdft
576 cdft_control%atomic_charges = settings%sb(6, 1)
577 cdft_control%becke_control%cutoff_type = settings%si(1, 1)
578 cdft_control%becke_control%cavity_confine = settings%sb(1, 1)
579 cdft_control%becke_control%should_skip = settings%sb(2, 1)
580 cdft_control%becke_control%print_cavity = settings%sb(3, 1)
581 cdft_control%becke_control%in_memory = settings%sb(4, 1)
582 cdft_control%becke_control%adjust = settings%sb(5, 1)
583 cdft_control%becke_control%cavity_shape = settings%si(2, 1)
584 cdft_control%becke_control%use_bohr = settings%sb(8, 1)
585 cdft_control%becke_control%rcavity = settings%sr(1, 1)
586 cdft_control%becke_control%rglobal = settings%sr(2, 1)
587 cdft_control%becke_control%eps_cavity = settings%sr(3, 1)
588 nkinds = 0
589 IF (cdft_control%becke_control%cutoff_type == becke_cutoff_element) THEN
590 CALL force_env%para_env%sum(settings%cutoffs)
591 DO i = 1, SIZE(settings%cutoffs, 1)
592 IF (settings%cutoffs(i, 1) /= settings%cutoffs(i, 2)) is_match = .false.
593 IF (settings%cutoffs(i, 1) /= 0.0_dp) nkinds = nkinds + 1
594 END DO
595 IF (.NOT. is_match) &
596 CALL cp_abort(__location__, &
597 "Mismatch detected in the &BECKE_CONSTRAINT "// &
598 "&ELEMENT_CUTOFF settings of the two force_evals.")
599 ALLOCATE (cdft_control%becke_control%cutoffs_tmp(nkinds))
600 cdft_control%becke_control%cutoffs_tmp = settings%cutoffs(1:nkinds, 1)
601 END IF
602 nkinds = 0
603 IF (cdft_control%becke_control%adjust) THEN
604 CALL force_env%para_env%sum(settings%radii)
605 DO i = 1, SIZE(settings%radii, 1)
606 IF (settings%radii(i, 1) /= settings%radii(i, 2)) is_match = .false.
607 IF (settings%radii(i, 1) /= 0.0_dp) nkinds = nkinds + 1
608 END DO
609 IF (.NOT. is_match) &
610 CALL cp_abort(__location__, &
611 "Mismatch detected in the &BECKE_CONSTRAINT "// &
612 "&ATOMIC_RADII settings of the two force_evals.")
613 ALLOCATE (cdft_control%becke_control%radii(nkinds))
614 cdft_control%becke_control%radii = settings%radii(1:nkinds, 1)
615 END IF
616 END IF
617
618 END SUBROUTINE mixed_cdft_transfer_settings
619
620! **************************************************************************************************
621!> \brief Initialize all the structures needed for a mixed CDFT calculation
622!> \param force_env the force_env that holds the CDFT mixed_env
623!> \param force_env_qs the force_env that holds the qs_env, which is CDFT state specific
624!> \param mixed_env the mixed_env that holds the CDFT states
625!> \param mixed_cdft the control section for mixed CDFT calculations
626!> \param settings container for settings related to the mixed CDFT calculation
627!> \par History
628!> 01.2017 created [Nico Holmberg]
629! **************************************************************************************************
630 SUBROUTINE mixed_cdft_init_structures(force_env, force_env_qs, mixed_env, mixed_cdft, settings)
631 TYPE(force_env_type), POINTER :: force_env, force_env_qs
632 TYPE(mixed_environment_type), POINTER :: mixed_env
633 TYPE(mixed_cdft_type), POINTER :: mixed_cdft
634 TYPE(mixed_cdft_settings_type) :: settings
635
636 CHARACTER(len=default_path_length) :: c_val, input_file_path, output_file_path
637 INTEGER :: i, imap, iounit, j, lp, n_force_eval, &
638 ncpu, nforce_eval, ntargets, offset, &
639 unit_nr
640 INTEGER, ALLOCATABLE, DIMENSION(:, :) :: bounds
641 INTEGER, DIMENSION(2, 3) :: bo, bo_mixed
642 INTEGER, DIMENSION(3) :: higher_grid_layout
643 INTEGER, DIMENSION(:), POINTER :: i_force_eval, mixed_rs_dims, recvbuffer, &
644 recvbuffer2, sendbuffer
645 LOGICAL :: is_match
646 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
647 TYPE(cell_type), POINTER :: cell_mix
648 TYPE(cp_logger_type), POINTER :: logger
649 TYPE(cp_subsys_type), POINTER :: subsys_mix
650 TYPE(global_environment_type), POINTER :: globenv
651 TYPE(mp_request_type), DIMENSION(3) :: req
652 TYPE(pw_env_type), POINTER :: pw_env
653 TYPE(pw_grid_type), POINTER :: pw_grid
654 TYPE(pw_pool_p_type), DIMENSION(:), POINTER :: pw_pools
655 TYPE(pw_pool_type), POINTER :: auxbas_pw_pool
656 TYPE(qs_environment_type), POINTER :: qs_env
657 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
658 TYPE(realspace_grid_desc_p_type), DIMENSION(:), &
659 POINTER :: rs_descs
660 TYPE(realspace_grid_input_type) :: input_settings
661 TYPE(realspace_grid_type), DIMENSION(:), POINTER :: rs_grids
662 TYPE(section_vals_type), POINTER :: force_env_section, force_env_sections, kind_section, &
663 print_section, root_section, rs_grid_section, subsys_section
664
665 NULLIFY (cell_mix, subsys_mix, force_env_section, subsys_section, &
666 print_section, root_section, kind_section, force_env_sections, &
667 rs_grid_section, auxbas_pw_pool, pw_env, pw_pools, pw_grid, &
668 sendbuffer, qs_env, mixed_rs_dims, i_force_eval, recvbuffer, &
669 recvbuffer2, globenv, atomic_kind_set, qs_kind_set, rs_descs, &
670 rs_grids)
671
672 logger => cp_get_default_logger()
673 CALL force_env_get(force_env=force_env, force_env_section=force_env_section)
674 print_section => section_vals_get_subs_vals(force_env_section, "MIXED%MIXED_CDFT%PRINT%PROGRAM_RUN_INFO")
675 iounit = cp_print_key_unit_nr(logger, print_section, '', extension='.mixedLog')
676 is_match = .true.
677 nforce_eval = SIZE(force_env%sub_force_env)
678 ncpu = force_env%para_env%num_pe
679 ! Get infos about the mixed subsys
680 IF (.NOT. mixed_env%do_mixed_qmmm_cdft) THEN
681 CALL force_env_get(force_env=force_env, &
682 subsys=subsys_mix)
683 ELSE
684 CALL get_qs_env(force_env_qs%qmmm_env%qs_env, &
685 cp_subsys=subsys_mix)
686 END IF
687 ! Init structures only needed when the CDFT states are treated in parallel
688 IF (mixed_cdft%run_type == mixed_cdft_parallel) THEN
689 ! Start building the mixed auxbas_pw_pool
690 CALL pw_env_create(mixed_cdft%pw_env)
691 ! Decide what kind of layout to use and setup the grid
692 ! Processor mappings currently supported:
693 ! (2np,1) --> (np,1)
694 ! (nx,2ny) --> (nx,ny)
695 ! (nx,ny) --> (nx*ny/2,1) (required when xc_smooth is in use and with intermediate proc counts)
696 !
697 ! For cases 2 and 3, dlb redistributes YZ slices from overloaded processors to underloaded processors
698 ! For case 1, XZ slices are redistributed
699 ! TODO: Unify mappings. Now we essentially have separate code for cases 1-2 and 3.
700 ! This leads to very messy code especially with dlb turned on...
701 ! In terms of memory usage, it would be beneficial to replace case 1 with 3
702 ! and implement a similar arbitrary mapping to replace case 2
703
704 mixed_cdft%is_pencil = .false. ! Flag to control the first two mappings
705 mixed_cdft%is_special = .false. ! Flag to control the last mapping
706 ! With xc smoothing, the grid is always (ncpu/2,1) distributed
707 ! and correct behavior cannot be guaranteed for ncpu/2 > nx, so we abort...
708 IF (ncpu/2 .GT. settings%npts(1, 1)) &
709 cpabort("ncpu/2 => nx: decrease ncpu or disable xc_smoothing")
710 !
711 ALLOCATE (mixed_rs_dims(2))
712 IF (settings%rs_dims(2, 1) /= 1) mixed_cdft%is_pencil = .true.
713 IF (.NOT. mixed_cdft%is_pencil .AND. ncpu .GT. settings%npts(1, 1)) mixed_cdft%is_special = .true.
714 IF (mixed_cdft%is_special) THEN
715 mixed_rs_dims = (/-1, -1/)
716 ELSE IF (mixed_cdft%is_pencil) THEN
717 mixed_rs_dims = (/settings%rs_dims(1, 1), 2*settings%rs_dims(2, 1)/)
718 ELSE
719 mixed_rs_dims = (/2*settings%rs_dims(1, 1), 1/)
720 END IF
721 IF (.NOT. mixed_env%do_mixed_qmmm_cdft) THEN
722 CALL force_env_get(force_env=force_env, &
723 cell=cell_mix)
724 ELSE
725 CALL get_qs_env(force_env_qs%qmmm_env%qs_env, &
726 cell=cell_mix)
727 END IF
728 CALL pw_grid_create(pw_grid, force_env%para_env, cell_mix%hmat, grid_span=settings%grid_span(1), &
729 npts=settings%npts(:, 1), cutoff=settings%cutoff(1), &
730 spherical=settings%is_spherical, odd=settings%is_odd, &
731 fft_usage=.true., ncommensurate=0, icommensurate=1, &
732 blocked=do_pw_grid_blocked_false, rs_dims=mixed_rs_dims, &
733 iounit=iounit)
734 ! Check if the layout was successfully created
735 IF (mixed_cdft%is_special) THEN
736 IF (.NOT. pw_grid%para%group%num_pe_cart(2) /= 1) is_match = .false.
737 ELSE IF (mixed_cdft%is_pencil) THEN
738 IF (.NOT. pw_grid%para%group%num_pe_cart(1) == mixed_rs_dims(1)) is_match = .false.
739 ELSE
740 IF (.NOT. pw_grid%para%group%num_pe_cart(2) == 1) is_match = .false.
741 END IF
742 IF (.NOT. is_match) &
743 CALL cp_abort(__location__, &
744 "Unable to create a suitable grid distribution "// &
745 "for mixed CDFT calculations. Try decreasing the total number "// &
746 "of processors or disabling xc_smoothing.")
747 DEALLOCATE (mixed_rs_dims)
748 ! Create the pool
749 bo_mixed = pw_grid%bounds_local
750 ALLOCATE (pw_pools(1))
751 NULLIFY (pw_pools(1)%pool)
752 CALL pw_pool_create(pw_pools(1)%pool, pw_grid=pw_grid)
753 ! Initialize Gaussian cavity confinement
754 IF (mixed_cdft%cdft_control%becke_control%cavity_confine) THEN
755 CALL create_hirshfeld_type(mixed_cdft%cdft_control%becke_control%cavity_env)
756 CALL set_hirshfeld_info(mixed_cdft%cdft_control%becke_control%cavity_env, &
757 shape_function_type=shape_function_gaussian, iterative=.false., &
758 radius_type=mixed_cdft%cdft_control%becke_control%cavity_shape, &
759 use_bohr=mixed_cdft%cdft_control%becke_control%use_bohr)
760 END IF
761 ! Gaussian confinement/wavefunction overlap method needs qs_kind_set
762 ! Gaussian cavity confinement also needs the auxbas_rs_grid
763 IF (mixed_cdft%cdft_control%becke_control%cavity_confine .OR. &
764 mixed_cdft%wfn_overlap_method) THEN
765 print_section => section_vals_get_subs_vals(force_env_section, &
766 "PRINT%GRID_INFORMATION")
767 ALLOCATE (mixed_cdft%pw_env%gridlevel_info)
768 CALL init_gaussian_gridlevel(mixed_cdft%pw_env%gridlevel_info, &
769 ngrid_levels=1, cutoff=settings%cutoff, &
770 rel_cutoff=settings%rel_cutoff(1), &
771 print_section=print_section)
772 ALLOCATE (rs_descs(1))
773 ALLOCATE (rs_grids(1))
774 ALLOCATE (mixed_cdft%pw_env%cube_info(1))
775 higher_grid_layout = (/-1, -1, -1/)
776 CALL init_d3_poly_module()
777 CALL init_cube_info(mixed_cdft%pw_env%cube_info(1), &
778 pw_grid%dr(:), pw_grid%dh(:, :), &
779 pw_grid%dh_inv(:, :), &
780 pw_grid%orthorhombic, settings%radius)
781 NULLIFY (root_section, force_env_section, force_env_sections, rs_grid_section)
782 CALL force_env_get(force_env, root_section=root_section)
783 force_env_sections => section_vals_get_subs_vals(root_section, "FORCE_EVAL")
784 CALL multiple_fe_list(force_env_sections, root_section, i_force_eval, n_force_eval)
785 CALL section_vals_duplicate(force_env_sections, force_env_section, &
786 i_force_eval(2), i_force_eval(2))
787 rs_grid_section => section_vals_get_subs_vals(force_env_section, "DFT%MGRID%RS_GRID")
788 CALL init_input_type(input_settings, &
789 nsmax=2*max(1, return_cube_max_iradius(mixed_cdft%pw_env%cube_info(1))) + 1, &
790 rs_grid_section=rs_grid_section, ilevel=1, &
791 higher_grid_layout=higher_grid_layout)
792 NULLIFY (rs_descs(1)%rs_desc)
793 CALL rs_grid_create_descriptor(rs_descs(1)%rs_desc, pw_grid, input_settings)
794 IF (rs_descs(1)%rs_desc%distributed) higher_grid_layout = rs_descs(1)%rs_desc%group_dim
795 CALL rs_grid_create(rs_grids(1), rs_descs(1)%rs_desc)
796 CALL rs_grid_print(rs_grids(1), iounit)
797 mixed_cdft%pw_env%rs_descs => rs_descs
798 mixed_cdft%pw_env%rs_grids => rs_grids
799 ! qs_kind_set
800 subsys_section => section_vals_get_subs_vals(force_env_sections, "SUBSYS", &
801 i_rep_section=i_force_eval(1))
802 kind_section => section_vals_get_subs_vals(subsys_section, "KIND")
803 NULLIFY (qs_kind_set)
804 CALL cp_subsys_get(subsys_mix, atomic_kind_set=atomic_kind_set)
805 CALL create_qs_kind_set(qs_kind_set, atomic_kind_set, kind_section, &
806 force_env%para_env, force_env_section, silent=.false.)
807 mixed_cdft%qs_kind_set => qs_kind_set
808 DEALLOCATE (i_force_eval)
809 CALL section_vals_release(force_env_section)
810 END IF
811 CALL force_env_get(force_env=force_env, &
812 force_env_section=force_env_section)
813 CALL pw_grid_release(pw_grid)
814 mixed_cdft%pw_env%auxbas_grid = 1
815 NULLIFY (mixed_cdft%pw_env%pw_pools)
816 mixed_cdft%pw_env%pw_pools => pw_pools
817 bo = settings%bo
818 ! Determine which processors need to exchange data when redistributing the weight/gradient
819 IF (.NOT. mixed_cdft%is_special) THEN
820 ALLOCATE (mixed_cdft%dest_list(2))
821 ALLOCATE (mixed_cdft%source_list(2))
822 imap = force_env%para_env%mepos/2
823 mixed_cdft%dest_list = (/imap, imap + force_env%para_env%num_pe/2/)
824 imap = mod(force_env%para_env%mepos, force_env%para_env%num_pe/2) + &
825 modulo(force_env%para_env%mepos, force_env%para_env%num_pe/2)
826 mixed_cdft%source_list = (/imap, imap + 1/)
827 ! Determine bounds of the data that is replicated
828 ALLOCATE (mixed_cdft%recv_bo(4))
829 ALLOCATE (sendbuffer(2), recvbuffer(2), recvbuffer2(2))
830 IF (mixed_cdft%is_pencil) THEN
831 sendbuffer = (/bo_mixed(1, 2), bo_mixed(2, 2)/)
832 ELSE
833 sendbuffer = (/bo_mixed(1, 1), bo_mixed(2, 1)/)
834 END IF
835 ! Communicate bounds in steps
836 CALL force_env%para_env%isend(msgin=sendbuffer, dest=mixed_cdft%dest_list(1), &
837 request=req(1))
838 CALL force_env%para_env%irecv(msgout=recvbuffer, source=mixed_cdft%source_list(1), &
839 request=req(2))
840 CALL force_env%para_env%irecv(msgout=recvbuffer2, source=mixed_cdft%source_list(2), &
841 request=req(3))
842 CALL req(1)%wait()
843 CALL force_env%para_env%isend(msgin=sendbuffer, dest=mixed_cdft%dest_list(2), &
844 request=req(1))
845 CALL mp_waitall(req)
846 mixed_cdft%recv_bo(1:2) = recvbuffer
847 mixed_cdft%recv_bo(3:4) = recvbuffer2
848 DEALLOCATE (sendbuffer, recvbuffer, recvbuffer2)
849 ELSE
850 IF (mixed_env%do_mixed_qmmm_cdft) THEN
851 qs_env => force_env_qs%qmmm_env%qs_env
852 ELSE
853 CALL force_env_get(force_env_qs, qs_env=qs_env)
854 END IF
855 CALL get_qs_env(qs_env, pw_env=pw_env)
856 CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool)
857 ! work out the pw grid points each proc holds in the two (identical) parallel proc groups
858 ! note we only care about the x dir since we assume the y dir is not subdivided
859 ALLOCATE (bounds(0:auxbas_pw_pool%pw_grid%para%group%num_pe - 1, 1:2))
860 DO i = 0, auxbas_pw_pool%pw_grid%para%group%num_pe - 1
861 bounds(i, 1:2) = auxbas_pw_pool%pw_grid%para%bo(1:2, 1, i, 1)
862 bounds(i, 1:2) = bounds(i, 1:2) - auxbas_pw_pool%pw_grid%npts(1)/2 - 1
863 END DO
864 ! work out which procs to send my grid points
865 ! first get the number of target procs per group
866 ntargets = 0
867 offset = -1
868 DO i = 0, auxbas_pw_pool%pw_grid%para%group%num_pe - 1
869 IF ((bounds(i, 1) .GE. bo_mixed(1, 1) .AND. bounds(i, 1) .LE. bo_mixed(2, 1)) .OR. &
870 (bounds(i, 2) .GE. bo_mixed(1, 1) .AND. bounds(i, 2) .LE. bo_mixed(2, 1))) THEN
871 ntargets = ntargets + 1
872 IF (offset == -1) offset = i
873 ELSE IF (bounds(i, 2) .GT. bo_mixed(2, 1)) THEN
874 EXIT
875 ELSE
876 cycle
877 END IF
878 END DO
879 ALLOCATE (mixed_cdft%dest_list(ntargets))
880 ALLOCATE (mixed_cdft%dest_list_bo(2, ntargets))
881 ! now determine the actual grid points to send
882 j = 1
883 DO i = offset, offset + ntargets - 1
884 mixed_cdft%dest_list(j) = i
885 mixed_cdft%dest_list_bo(:, j) = (/bo_mixed(1, 1) + (bounds(i, 1) - bo_mixed(1, 1)), &
886 bo_mixed(2, 1) + (bounds(i, 2) - bo_mixed(2, 1))/)
887 j = j + 1
888 END DO
889 ALLOCATE (mixed_cdft%dest_list_save(ntargets), mixed_cdft%dest_bo_save(2, ntargets))
890 ! We need to store backups of these arrays since they might get reallocated during dlb
891 mixed_cdft%dest_list_save = mixed_cdft%dest_list
892 mixed_cdft%dest_bo_save = mixed_cdft%dest_list_bo
893 ! finally determine which procs will send me grid points
894 ! now we need info about y dir also
895 DEALLOCATE (bounds)
896 ALLOCATE (bounds(0:pw_pools(1)%pool%pw_grid%para%group%num_pe - 1, 1:4))
897 DO i = 0, pw_pools(1)%pool%pw_grid%para%group%num_pe - 1
898 bounds(i, 1:2) = pw_pools(1)%pool%pw_grid%para%bo(1:2, 1, i, 1)
899 bounds(i, 3:4) = pw_pools(1)%pool%pw_grid%para%bo(1:2, 2, i, 1)
900 bounds(i, 1:2) = bounds(i, 1:2) - pw_pools(1)%pool%pw_grid%npts(1)/2 - 1
901 bounds(i, 3:4) = bounds(i, 3:4) - pw_pools(1)%pool%pw_grid%npts(2)/2 - 1
902 END DO
903 ntargets = 0
904 offset = -1
905 DO i = 0, pw_pools(1)%pool%pw_grid%para%group%num_pe - 1
906 IF ((bo(1, 1) .GE. bounds(i, 1) .AND. bo(1, 1) .LE. bounds(i, 2)) .OR. &
907 (bo(2, 1) .GE. bounds(i, 1) .AND. bo(2, 1) .LE. bounds(i, 2))) THEN
908 ntargets = ntargets + 1
909 IF (offset == -1) offset = i
910 ELSE IF (bo(2, 1) .LT. bounds(i, 1)) THEN
911 EXIT
912 ELSE
913 cycle
914 END IF
915 END DO
916 ALLOCATE (mixed_cdft%source_list(ntargets))
917 ALLOCATE (mixed_cdft%source_list_bo(4, ntargets))
918 j = 1
919 DO i = offset, offset + ntargets - 1
920 mixed_cdft%source_list(j) = i
921 IF (bo(1, 1) .GE. bounds(i, 1) .AND. bo(2, 1) .LE. bounds(i, 2)) THEN
922 mixed_cdft%source_list_bo(:, j) = (/bo(1, 1), bo(2, 1), &
923 bounds(i, 3), bounds(i, 4)/)
924 ELSE IF (bo(1, 1) .GE. bounds(i, 1) .AND. bo(1, 1) .LE. bounds(i, 2)) THEN
925 mixed_cdft%source_list_bo(:, j) = (/bo(1, 1), bounds(i, 2), &
926 bounds(i, 3), bounds(i, 4)/)
927 ELSE
928 mixed_cdft%source_list_bo(:, j) = (/bounds(i, 1), bo(2, 1), &
929 bounds(i, 3), bounds(i, 4)/)
930 END IF
931 j = j + 1
932 END DO
933 ALLOCATE (mixed_cdft%source_list_save(ntargets), mixed_cdft%source_bo_save(4, ntargets))
934 ! We need to store backups of these arrays since they might get reallocated during dlb
935 mixed_cdft%source_list_save = mixed_cdft%source_list
936 mixed_cdft%source_bo_save = mixed_cdft%source_list_bo
937 DEALLOCATE (bounds)
938 END IF
939 ELSE
940 ! Create loggers to redirect the output of all CDFT states to different files
941 ! even when the states are treated in serial (the initial print of QS data [basis set etc] for
942 ! all states unfortunately goes to the first log file)
943 CALL force_env_get(force_env, root_section=root_section)
944 ALLOCATE (mixed_cdft%sub_logger(nforce_eval - 1))
945 DO i = 1, nforce_eval - 1
946 IF (force_env%para_env%is_source()) THEN
947 CALL section_vals_val_get(root_section, "GLOBAL%PROJECT_NAME", &
948 c_val=input_file_path)
949 lp = len_trim(input_file_path)
950 input_file_path(lp + 1:len(input_file_path)) = "-r-"//adjustl(cp_to_string(i + 1))
951 lp = len_trim(input_file_path)
952 output_file_path = input_file_path(1:lp)//".out"
953 CALL open_file(file_name=output_file_path, file_status="UNKNOWN", &
954 file_action="WRITE", file_position="APPEND", &
955 unit_number=unit_nr)
956 ELSE
957 unit_nr = -1
958 END IF
959 CALL cp_logger_create(mixed_cdft%sub_logger(i)%p, &
960 para_env=force_env%para_env, &
961 default_global_unit_nr=unit_nr, &
962 close_global_unit_on_dealloc=.false.)
963 ! Try to use better names for the local log if it is not too late
964 CALL section_vals_val_get(root_section, "GLOBAL%OUTPUT_FILE_NAME", &
965 c_val=c_val)
966 IF (c_val /= "") THEN
967 CALL cp_logger_set(mixed_cdft%sub_logger(i)%p, &
968 local_filename=trim(c_val)//"_localLog")
969 END IF
970 CALL section_vals_val_get(root_section, "GLOBAL%PROJECT", c_val=c_val)
971 IF (c_val /= "") THEN
972 CALL cp_logger_set(mixed_cdft%sub_logger(i)%p, &
973 local_filename=trim(c_val)//"_localLog")
974 END IF
975 mixed_cdft%sub_logger(i)%p%iter_info%project_name = c_val
976 CALL section_vals_val_get(root_section, "GLOBAL%PRINT_LEVEL", &
977 i_val=mixed_cdft%sub_logger(i)%p%iter_info%print_level)
978 END DO
979 IF (mixed_cdft%wfn_overlap_method) THEN
980 ! qs_kind_set
981 NULLIFY (root_section, force_env_section, force_env_sections, rs_grid_section)
982 CALL force_env_get(force_env, root_section=root_section)
983 force_env_sections => section_vals_get_subs_vals(root_section, "FORCE_EVAL")
984 CALL multiple_fe_list(force_env_sections, root_section, i_force_eval, n_force_eval)
985 CALL section_vals_duplicate(force_env_sections, force_env_section, &
986 i_force_eval(2), i_force_eval(2))
987 subsys_section => section_vals_get_subs_vals(force_env_sections, "SUBSYS", &
988 i_rep_section=i_force_eval(1))
989 kind_section => section_vals_get_subs_vals(subsys_section, "KIND")
990 NULLIFY (qs_kind_set)
991 CALL cp_subsys_get(subsys_mix, atomic_kind_set=atomic_kind_set)
992 CALL create_qs_kind_set(qs_kind_set, atomic_kind_set, kind_section, &
993 force_env%para_env, force_env_section, silent=.false.)
994 mixed_cdft%qs_kind_set => qs_kind_set
995 DEALLOCATE (i_force_eval)
996 CALL section_vals_release(force_env_section)
997 mixed_cdft%qs_kind_set => qs_kind_set
998 END IF
999 CALL force_env_get(force_env=force_env, &
1000 force_env_section=force_env_section)
1001 END IF
1002 ! Deallocate settings temporaries
1003 DEALLOCATE (settings%grid_span)
1004 DEALLOCATE (settings%npts)
1005 DEALLOCATE (settings%spherical)
1006 DEALLOCATE (settings%rs_dims)
1007 DEALLOCATE (settings%odd)
1008 DEALLOCATE (settings%atoms)
1009 IF (mixed_cdft%run_type == mixed_cdft_parallel) &
1010 DEALLOCATE (settings%coeffs)
1011 DEALLOCATE (settings%cutoffs)
1012 DEALLOCATE (settings%radii)
1013 DEALLOCATE (settings%si)
1014 DEALLOCATE (settings%sr)
1015 DEALLOCATE (settings%sb)
1016 DEALLOCATE (settings%cutoff)
1017 DEALLOCATE (settings%rel_cutoff)
1018 ! Setup mixed blacs_env for redistributing arrays during ET coupling calculation
1019 IF (mixed_env%do_mixed_et) THEN
1020 NULLIFY (root_section)
1021 CALL force_env_get(force_env, globenv=globenv, root_section=root_section)
1022 CALL cp_blacs_env_create(mixed_cdft%blacs_env, force_env%para_env, globenv%blacs_grid_layout, &
1023 globenv%blacs_repeatable)
1024 END IF
1025 CALL cp_print_key_finished_output(iounit, logger, force_env_section, &
1026 "MIXED%MIXED_CDFT%PRINT%PROGRAM_RUN_INFO")
1027
1028 END SUBROUTINE mixed_cdft_init_structures
1029
1030! **************************************************************************************************
1031!> \brief Redistribute arrays needed for an ET coupling calculation from individual CDFT states to
1032!> the mixed CDFT env, that is, move the arrays to the correct blacs context. For parallel
1033!> simulations, the array processor distributions also change from N to 2N processors.
1034!> \param force_env the force_env that holds the CDFT states
1035!> \par History
1036!> 01.2017 created [Nico Holmberg]
1037! **************************************************************************************************
1038 SUBROUTINE mixed_cdft_redistribute_arrays(force_env)
1039 TYPE(force_env_type), POINTER :: force_env
1040
1041 INTEGER :: iforce_eval, ispin, ivar, ncol_overlap, &
1042 ncol_wmat, nforce_eval, nrow_overlap, &
1043 nrow_wmat, nspins, nvar
1044 INTEGER, ALLOCATABLE, DIMENSION(:) :: ncol_mo, nrow_mo
1045 LOGICAL :: uniform_occupation
1046 LOGICAL, ALLOCATABLE, DIMENSION(:) :: has_occupation_numbers
1047 TYPE(cp_1d_r_p_type), ALLOCATABLE, DIMENSION(:, :) :: occno_tmp
1048 TYPE(cp_blacs_env_type), POINTER :: blacs_env
1049 TYPE(cp_fm_struct_type), POINTER :: fm_struct_mo, fm_struct_overlap, &
1050 fm_struct_tmp, fm_struct_wmat
1051 TYPE(cp_fm_type) :: matrix_s_tmp, mixed_matrix_s_tmp
1052 TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:, :) :: matrix_p_tmp, mixed_matrix_p_tmp, &
1053 mixed_wmat_tmp, mo_coeff_tmp, wmat_tmp
1054 TYPE(cp_fm_type), DIMENSION(:, :), POINTER :: mixed_mo_coeff
1055 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: density_matrix, w_matrix
1056 TYPE(dbcsr_type) :: desymm_tmp
1057 TYPE(dbcsr_type), POINTER :: mixed_matrix_s
1058 TYPE(dft_control_type), POINTER :: dft_control
1059 TYPE(force_env_type), POINTER :: force_env_qs
1060 TYPE(mixed_cdft_type), POINTER :: mixed_cdft
1061 TYPE(mixed_environment_type), POINTER :: mixed_env
1062 TYPE(qs_environment_type), POINTER :: qs_env
1063
1064 NULLIFY (mixed_env, mixed_cdft, qs_env, dft_control, fm_struct_mo, &
1065 fm_struct_wmat, fm_struct_overlap, fm_struct_tmp, &
1066 mixed_mo_coeff, mixed_matrix_s, density_matrix, blacs_env, w_matrix, force_env_qs)
1067 cpassert(ASSOCIATED(force_env))
1068 mixed_env => force_env%mixed_env
1069 nforce_eval = SIZE(force_env%sub_force_env)
1070 CALL get_mixed_env(mixed_env, cdft_control=mixed_cdft)
1071 cpassert(ASSOCIATED(mixed_cdft))
1072 CALL mixed_cdft_work_type_init(mixed_cdft%matrix)
1073 ! Get nspins and query for non-uniform occupation numbers
1074 ALLOCATE (has_occupation_numbers(nforce_eval))
1075 has_occupation_numbers = .false.
1076 DO iforce_eval = 1, nforce_eval
1077 IF (.NOT. ASSOCIATED(force_env%sub_force_env(iforce_eval)%force_env)) cycle
1078 force_env_qs => force_env%sub_force_env(iforce_eval)%force_env
1079 IF (force_env%mixed_env%do_mixed_qmmm_cdft) THEN
1080 qs_env => force_env_qs%qmmm_env%qs_env
1081 ELSE
1082 CALL force_env_get(force_env_qs, qs_env=qs_env)
1083 END IF
1084 CALL get_qs_env(qs_env, dft_control=dft_control)
1085 cpassert(ASSOCIATED(dft_control))
1086 nspins = dft_control%nspins
1087 IF (force_env_qs%para_env%is_source()) &
1088 has_occupation_numbers(iforce_eval) = ALLOCATED(dft_control%qs_control%cdft_control%occupations)
1089 END DO
1090 CALL force_env%para_env%sum(has_occupation_numbers(1))
1091 DO iforce_eval = 2, nforce_eval
1092 CALL force_env%para_env%sum(has_occupation_numbers(iforce_eval))
1093 IF (has_occupation_numbers(1) .NEQV. has_occupation_numbers(iforce_eval)) &
1094 CALL cp_abort(__location__, &
1095 "Mixing of uniform and non-uniform occupations is not allowed.")
1096 END DO
1097 uniform_occupation = .NOT. has_occupation_numbers(1)
1098 DEALLOCATE (has_occupation_numbers)
1099 ! Get number of weight functions per state as well as the type of each constraint
1100 nvar = SIZE(dft_control%qs_control%cdft_control%target)
1101 IF (.NOT. ALLOCATED(mixed_cdft%constraint_type)) THEN
1102 ALLOCATE (mixed_cdft%constraint_type(nvar, nforce_eval))
1103 mixed_cdft%constraint_type(:, :) = 0
1104 IF (mixed_cdft%identical_constraints) THEN
1105 DO ivar = 1, nvar
1106 mixed_cdft%constraint_type(ivar, :) = &
1107 dft_control%qs_control%cdft_control%group(ivar)%constraint_type
1108 END DO
1109 ELSE
1110 ! Possibly couple spin and charge constraints
1111 DO iforce_eval = 1, nforce_eval
1112 IF (.NOT. ASSOCIATED(force_env%sub_force_env(iforce_eval)%force_env)) cycle
1113 IF (force_env%mixed_env%do_mixed_qmmm_cdft) THEN
1114 qs_env => force_env%sub_force_env(iforce_eval)%force_env%qmmm_env%qs_env
1115 ELSE
1116 CALL force_env_get(force_env%sub_force_env(iforce_eval)%force_env, qs_env=qs_env)
1117 END IF
1118 CALL get_qs_env(qs_env, dft_control=dft_control)
1119 IF (force_env%sub_force_env(iforce_eval)%force_env%para_env%is_source()) THEN
1120 DO ivar = 1, nvar
1121 mixed_cdft%constraint_type(ivar, iforce_eval) = &
1122 dft_control%qs_control%cdft_control%group(ivar)%constraint_type
1123 END DO
1124 END IF
1125 END DO
1126 CALL force_env%para_env%sum(mixed_cdft%constraint_type)
1127 END IF
1128 END IF
1129 ! Transfer data from sub_force_envs to temporaries
1130 ALLOCATE (mixed_cdft%matrix%mixed_mo_coeff(nforce_eval, nspins))
1131 mixed_mo_coeff => mixed_cdft%matrix%mixed_mo_coeff
1132 ALLOCATE (mixed_cdft%matrix%w_matrix(nforce_eval, nvar))
1133 w_matrix => mixed_cdft%matrix%w_matrix
1134 CALL dbcsr_init_p(mixed_cdft%matrix%mixed_matrix_s)
1135 mixed_matrix_s => mixed_cdft%matrix%mixed_matrix_s
1136 IF (mixed_cdft%calculate_metric) THEN
1137 ALLOCATE (mixed_cdft%matrix%density_matrix(nforce_eval, nspins))
1138 density_matrix => mixed_cdft%matrix%density_matrix
1139 END IF
1140 ALLOCATE (mo_coeff_tmp(nforce_eval, nspins), wmat_tmp(nforce_eval, nvar))
1141 ALLOCATE (nrow_mo(nspins), ncol_mo(nspins))
1142 IF (mixed_cdft%calculate_metric) ALLOCATE (matrix_p_tmp(nforce_eval, nspins))
1143 IF (.NOT. uniform_occupation) THEN
1144 ALLOCATE (mixed_cdft%occupations(nforce_eval, nspins))
1145 ALLOCATE (occno_tmp(nforce_eval, nspins))
1146 END IF
1147 DO iforce_eval = 1, nforce_eval
1148 ! Temporary arrays need to be nulled on every process
1149 DO ispin = 1, nspins
1150 ! Valgrind 3.12/gfortran 4.8.4 oddly complains here (unconditional jump)
1151 ! if mixed_cdft%calculate_metric = .FALSE. and the need to null the array
1152 ! is queried with IF (mixed_cdft%calculate_metric) &
1153 IF (.NOT. uniform_occupation) &
1154 NULLIFY (occno_tmp(iforce_eval, ispin)%array)
1155 END DO
1156 IF (.NOT. ASSOCIATED(force_env%sub_force_env(iforce_eval)%force_env)) cycle
1157 ! From this point onward, we access data local to the sub_force_envs
1158 ! Get qs_env
1159 force_env_qs => force_env%sub_force_env(iforce_eval)%force_env
1160 IF (force_env%mixed_env%do_mixed_qmmm_cdft) THEN
1161 qs_env => force_env_qs%qmmm_env%qs_env
1162 ELSE
1163 CALL force_env_get(force_env_qs, qs_env=qs_env)
1164 END IF
1165 CALL get_qs_env(qs_env, dft_control=dft_control, blacs_env=blacs_env)
1166 ! Store dimensions of the transferred arrays
1167 CALL dbcsr_get_info(dft_control%qs_control%cdft_control%matrix_s%matrix, &
1168 nfullrows_total=nrow_overlap, nfullcols_total=ncol_overlap)
1169 CALL dbcsr_get_info(dft_control%qs_control%cdft_control%wmat(1)%matrix, &
1170 nfullrows_total=nrow_wmat, nfullcols_total=ncol_wmat)
1171 ! MO Coefficients
1172 DO ispin = 1, nspins
1173 CALL cp_fm_get_info(dft_control%qs_control%cdft_control%mo_coeff(ispin), &
1174 ncol_global=ncol_mo(ispin), nrow_global=nrow_mo(ispin))
1175 CALL cp_fm_create(matrix=mo_coeff_tmp(iforce_eval, ispin), &
1176 matrix_struct=dft_control%qs_control%cdft_control%mo_coeff(ispin)%matrix_struct, &
1177 name="MO_COEFF_"//trim(adjustl(cp_to_string(iforce_eval)))//"_" &
1178 //trim(adjustl(cp_to_string(ispin)))//"_MATRIX")
1179 CALL cp_fm_to_fm(dft_control%qs_control%cdft_control%mo_coeff(ispin), &
1180 mo_coeff_tmp(iforce_eval, ispin))
1181 END DO
1182 CALL cp_fm_release(dft_control%qs_control%cdft_control%mo_coeff)
1183 ! Matrix representation(s) of the weight function(s) (dbcsr -> fm)
1184 CALL cp_fm_struct_create(fm_struct_tmp, nrow_global=nrow_wmat, ncol_global=ncol_wmat, context=blacs_env, &
1185 para_env=force_env%sub_force_env(iforce_eval)%force_env%para_env, &
1186 square_blocks=.true.)
1187 DO ivar = 1, nvar
1188 CALL cp_fm_create(wmat_tmp(iforce_eval, ivar), fm_struct_tmp, name="w_matrix")
1189 CALL dbcsr_desymmetrize(dft_control%qs_control%cdft_control%wmat(ivar)%matrix, desymm_tmp)
1190 CALL copy_dbcsr_to_fm(desymm_tmp, wmat_tmp(iforce_eval, ivar))
1191 CALL dbcsr_release(desymm_tmp)
1192 CALL dbcsr_release_p(dft_control%qs_control%cdft_control%wmat(ivar)%matrix)
1193 END DO
1194 DEALLOCATE (dft_control%qs_control%cdft_control%wmat)
1195 CALL cp_fm_struct_release(fm_struct_tmp)
1196 ! Overlap matrix is the same for all sub_force_envs, so we just copy the first one (dbcsr -> fm)
1197 IF (iforce_eval == 1) THEN
1198 CALL cp_fm_struct_create(fm_struct_tmp, nrow_global=nrow_overlap, &
1199 ncol_global=ncol_overlap, context=blacs_env, &
1200 para_env=force_env%sub_force_env(iforce_eval)%force_env%para_env)
1201 CALL cp_fm_create(matrix_s_tmp, fm_struct_tmp, name="s_matrix")
1202 CALL cp_fm_struct_release(fm_struct_tmp)
1203 CALL dbcsr_desymmetrize(dft_control%qs_control%cdft_control%matrix_s%matrix, desymm_tmp)
1204 CALL copy_dbcsr_to_fm(desymm_tmp, matrix_s_tmp)
1205 CALL dbcsr_release(desymm_tmp)
1206 END IF
1207 CALL dbcsr_release_p(dft_control%qs_control%cdft_control%matrix_s%matrix)
1208 ! Density_matrix (dbcsr -> fm)
1209 IF (mixed_cdft%calculate_metric) THEN
1210 DO ispin = 1, nspins
1211 ! Size AOxAO
1212 CALL cp_fm_struct_create(fm_struct_tmp, nrow_global=ncol_overlap, &
1213 ncol_global=ncol_overlap, context=blacs_env, &
1214 para_env=force_env%sub_force_env(iforce_eval)%force_env%para_env)
1215 CALL cp_fm_create(matrix_p_tmp(iforce_eval, ispin), fm_struct_tmp, name="dm_matrix")
1216 CALL cp_fm_struct_release(fm_struct_tmp)
1217 CALL dbcsr_desymmetrize(dft_control%qs_control%cdft_control%matrix_p(ispin)%matrix, desymm_tmp)
1218 CALL copy_dbcsr_to_fm(desymm_tmp, matrix_p_tmp(iforce_eval, ispin))
1219 CALL dbcsr_release(desymm_tmp)
1220 CALL dbcsr_release_p(dft_control%qs_control%cdft_control%matrix_p(ispin)%matrix)
1221 END DO
1222 DEALLOCATE (dft_control%qs_control%cdft_control%matrix_p)
1223 END IF
1224 ! Occupation numbers
1225 IF (.NOT. uniform_occupation) THEN
1226 DO ispin = 1, nspins
1227 IF (ncol_mo(ispin) /= SIZE(dft_control%qs_control%cdft_control%occupations(ispin)%array)) &
1228 cpabort("Array dimensions dont match.")
1229 IF (force_env_qs%para_env%is_source()) THEN
1230 ALLOCATE (occno_tmp(iforce_eval, ispin)%array(ncol_mo(ispin)))
1231 occno_tmp(iforce_eval, ispin)%array = dft_control%qs_control%cdft_control%occupations(ispin)%array
1232 END IF
1233 DEALLOCATE (dft_control%qs_control%cdft_control%occupations(ispin)%array)
1234 END DO
1235 DEALLOCATE (dft_control%qs_control%cdft_control%occupations)
1236 END IF
1237 END DO
1238 ! Create needed fm structs
1239 CALL cp_fm_struct_create(fm_struct_wmat, nrow_global=nrow_wmat, ncol_global=ncol_wmat, &
1240 context=mixed_cdft%blacs_env, para_env=force_env%para_env)
1241 CALL cp_fm_struct_create(fm_struct_overlap, nrow_global=nrow_overlap, ncol_global=ncol_overlap, &
1242 context=mixed_cdft%blacs_env, para_env=force_env%para_env)
1243 ! Redistribute arrays with copy_general (this is not optimal for dbcsr matrices but...)
1244 ! We use this method for the serial case (mixed_cdft%run_type == mixed_cdft_serial) as well to move the arrays to the
1245 ! correct blacs_env, which is impossible using a simple copy of the arrays
1246 ALLOCATE (mixed_wmat_tmp(nforce_eval, nvar))
1247 IF (mixed_cdft%calculate_metric) &
1248 ALLOCATE (mixed_matrix_p_tmp(nforce_eval, nspins))
1249 DO iforce_eval = 1, nforce_eval
1250 ! MO coefficients
1251 DO ispin = 1, nspins
1252 NULLIFY (fm_struct_mo)
1253 CALL cp_fm_struct_create(fm_struct_mo, nrow_global=nrow_mo(ispin), ncol_global=ncol_mo(ispin), &
1254 context=mixed_cdft%blacs_env, para_env=force_env%para_env)
1255 CALL cp_fm_create(matrix=mixed_mo_coeff(iforce_eval, ispin), &
1256 matrix_struct=fm_struct_mo, &
1257 name="MO_COEFF_"//trim(adjustl(cp_to_string(iforce_eval)))//"_" &
1258 //trim(adjustl(cp_to_string(ispin)))//"_MATRIX")
1259 CALL cp_fm_copy_general(mo_coeff_tmp(iforce_eval, ispin), &
1260 mixed_mo_coeff(iforce_eval, ispin), &
1261 mixed_cdft%blacs_env%para_env)
1262 CALL cp_fm_release(mo_coeff_tmp(iforce_eval, ispin))
1263 CALL cp_fm_struct_release(fm_struct_mo)
1264 END DO
1265 ! Weight
1266 DO ivar = 1, nvar
1267 NULLIFY (w_matrix(iforce_eval, ivar)%matrix)
1268 CALL dbcsr_init_p(w_matrix(iforce_eval, ivar)%matrix)
1269 CALL cp_fm_create(matrix=mixed_wmat_tmp(iforce_eval, ivar), &
1270 matrix_struct=fm_struct_wmat, &
1271 name="WEIGHT_"//trim(adjustl(cp_to_string(iforce_eval)))//"_MATRIX")
1272 CALL cp_fm_copy_general(wmat_tmp(iforce_eval, ivar), &
1273 mixed_wmat_tmp(iforce_eval, ivar), &
1274 mixed_cdft%blacs_env%para_env)
1275 CALL cp_fm_release(wmat_tmp(iforce_eval, ivar))
1276 ! (fm -> dbcsr)
1277 CALL copy_fm_to_dbcsr_bc(mixed_wmat_tmp(iforce_eval, ivar), &
1278 w_matrix(iforce_eval, ivar)%matrix)
1279 CALL cp_fm_release(mixed_wmat_tmp(iforce_eval, ivar))
1280 END DO
1281 ! Density matrix (fm -> dbcsr)
1282 IF (mixed_cdft%calculate_metric) THEN
1283 DO ispin = 1, nspins
1284 NULLIFY (density_matrix(iforce_eval, ispin)%matrix)
1285 CALL dbcsr_init_p(density_matrix(iforce_eval, ispin)%matrix)
1286 CALL cp_fm_create(matrix=mixed_matrix_p_tmp(iforce_eval, ispin), &
1287 matrix_struct=fm_struct_overlap, &
1288 name="DENSITY_"//trim(adjustl(cp_to_string(iforce_eval)))//"_"// &
1289 trim(adjustl(cp_to_string(ispin)))//"_MATRIX")
1290 CALL cp_fm_copy_general(matrix_p_tmp(iforce_eval, ispin), &
1291 mixed_matrix_p_tmp(iforce_eval, ispin), &
1292 mixed_cdft%blacs_env%para_env)
1293 CALL cp_fm_release(matrix_p_tmp(iforce_eval, ispin))
1294 CALL copy_fm_to_dbcsr_bc(mixed_matrix_p_tmp(iforce_eval, ispin), &
1295 density_matrix(iforce_eval, ispin)%matrix)
1296 CALL cp_fm_release(mixed_matrix_p_tmp(iforce_eval, ispin))
1297 END DO
1298 END IF
1299 END DO
1300 CALL cp_fm_struct_release(fm_struct_wmat)
1301 DEALLOCATE (mo_coeff_tmp, wmat_tmp, mixed_wmat_tmp)
1302 IF (mixed_cdft%calculate_metric) THEN
1303 DEALLOCATE (matrix_p_tmp)
1304 DEALLOCATE (mixed_matrix_p_tmp)
1305 END IF
1306 ! Overlap (fm -> dbcsr)
1307 CALL cp_fm_create(matrix=mixed_matrix_s_tmp, &
1308 matrix_struct=fm_struct_overlap, &
1309 name="OVERLAP_MATRIX")
1310 CALL cp_fm_struct_release(fm_struct_overlap)
1311 CALL cp_fm_copy_general(matrix_s_tmp, &
1312 mixed_matrix_s_tmp, &
1313 mixed_cdft%blacs_env%para_env)
1314 CALL cp_fm_release(matrix_s_tmp)
1315 CALL copy_fm_to_dbcsr_bc(mixed_matrix_s_tmp, mixed_matrix_s)
1316 CALL cp_fm_release(mixed_matrix_s_tmp)
1317 ! Occupation numbers
1318 IF (.NOT. uniform_occupation) THEN
1319 DO iforce_eval = 1, nforce_eval
1320 DO ispin = 1, nspins
1321 ALLOCATE (mixed_cdft%occupations(iforce_eval, ispin)%array(ncol_mo(ispin)))
1322 mixed_cdft%occupations(iforce_eval, ispin)%array = 0.0_dp
1323 IF (ASSOCIATED(occno_tmp(iforce_eval, ispin)%array)) THEN
1324 mixed_cdft%occupations(iforce_eval, ispin)%array = occno_tmp(iforce_eval, ispin)%array
1325 DEALLOCATE (occno_tmp(iforce_eval, ispin)%array)
1326 END IF
1327 CALL force_env%para_env%sum(mixed_cdft%occupations(iforce_eval, ispin)%array)
1328 END DO
1329 END DO
1330 DEALLOCATE (occno_tmp)
1331 END IF
1332 DEALLOCATE (ncol_mo, nrow_mo)
1333
1334 END SUBROUTINE mixed_cdft_redistribute_arrays
1335! **************************************************************************************************
1336!> \brief Routine to print out the electronic coupling(s) between CDFT states.
1337!> \param force_env the force_env that holds the CDFT states
1338!> \par History
1339!> 11.17 created [Nico Holmberg]
1340! **************************************************************************************************
1341 SUBROUTINE mixed_cdft_print_couplings(force_env)
1342 TYPE(force_env_type), POINTER :: force_env
1343
1344 INTEGER :: iounit, ipermutation, istate, ivar, &
1345 jstate, nforce_eval, npermutations, &
1346 nvar
1347 TYPE(cp_logger_type), POINTER :: logger
1348 TYPE(mixed_cdft_type), POINTER :: mixed_cdft
1349 TYPE(section_vals_type), POINTER :: force_env_section, print_section
1350
1351 NULLIFY (print_section, mixed_cdft)
1352
1353 logger => cp_get_default_logger()
1354 cpassert(ASSOCIATED(force_env))
1355 CALL force_env_get(force_env=force_env, &
1356 force_env_section=force_env_section)
1357 CALL get_mixed_env(force_env%mixed_env, cdft_control=mixed_cdft)
1358 cpassert(ASSOCIATED(mixed_cdft))
1359 print_section => section_vals_get_subs_vals(force_env_section, "MIXED%MIXED_CDFT%PRINT%PROGRAM_RUN_INFO")
1360 iounit = cp_print_key_unit_nr(logger, print_section, '', extension='.mixedLog')
1361 !
1362 cpassert(ALLOCATED(mixed_cdft%results%strength))
1363 cpassert(ALLOCATED(mixed_cdft%results%W_diagonal))
1364 cpassert(ALLOCATED(mixed_cdft%results%S))
1365 cpassert(ALLOCATED(mixed_cdft%results%energy))
1366 nforce_eval = SIZE(force_env%sub_force_env)
1367 nvar = SIZE(mixed_cdft%results%strength, 1)
1368 npermutations = nforce_eval*(nforce_eval - 1)/2 ! Size of upper triangular part
1369 IF (iounit > 0) THEN
1370 WRITE (iounit, '(/,T3,A,T66)') &
1371 '------------------------- CDFT coupling information --------------------------'
1372 WRITE (iounit, '(T3,A,T66,(3X,F12.2))') &
1373 'Information at step (fs):', mixed_cdft%sim_step*mixed_cdft%sim_dt
1374 DO ipermutation = 1, npermutations
1375 CALL map_permutation_to_states(nforce_eval, ipermutation, istate, jstate)
1376 WRITE (iounit, '(/,T3,A)') repeat('#', 44)
1377 WRITE (iounit, '(T3,A,I3,A,I3,A)') '###### CDFT states I =', istate, ' and J = ', jstate, ' ######'
1378 WRITE (iounit, '(T3,A)') repeat('#', 44)
1379 DO ivar = 1, nvar
1380 IF (ivar > 1) &
1381 WRITE (iounit, '(A)') ''
1382 WRITE (iounit, '(T3,A,T60,(3X,I18))') 'Atomic group:', ivar
1383 WRITE (iounit, '(T3,A,T60,(3X,F18.12))') &
1384 'Strength of constraint I:', mixed_cdft%results%strength(ivar, istate)
1385 WRITE (iounit, '(T3,A,T60,(3X,F18.12))') &
1386 'Strength of constraint J:', mixed_cdft%results%strength(ivar, jstate)
1387 WRITE (iounit, '(T3,A,T60,(3X,F18.12))') &
1388 'Final value of constraint I:', mixed_cdft%results%W_diagonal(ivar, istate)
1389 WRITE (iounit, '(T3,A,T60,(3X,F18.12))') &
1390 'Final value of constraint J:', mixed_cdft%results%W_diagonal(ivar, jstate)
1391 END DO
1392 WRITE (iounit, '(/,T3,A,T60,(3X,F18.12))') &
1393 'Overlap between states I and J:', mixed_cdft%results%S(istate, jstate)
1394 WRITE (iounit, '(T3,A,T60,(3X,F18.12))') &
1395 'Charge transfer energy (J-I) (Hartree):', (mixed_cdft%results%energy(jstate) - mixed_cdft%results%energy(istate))
1396 WRITE (iounit, *)
1397 IF (ALLOCATED(mixed_cdft%results%rotation)) THEN
1398 IF (abs(mixed_cdft%results%rotation(ipermutation))*1.0e3_dp .GE. 0.1_dp) THEN
1399 WRITE (iounit, '(T3,A,T60,(3X,F18.12))') &
1400 'Diabatic electronic coupling (rotation, mHartree):', &
1401 abs(mixed_cdft%results%rotation(ipermutation)*1.0e3_dp)
1402 ELSE
1403 WRITE (iounit, '(T3,A,T60,(3X,F18.12))') &
1404 'Diabatic electronic coupling (rotation, microHartree):', &
1405 abs(mixed_cdft%results%rotation(ipermutation)*1.0e6_dp)
1406 END IF
1407 END IF
1408 IF (ALLOCATED(mixed_cdft%results%lowdin)) THEN
1409 IF (abs(mixed_cdft%results%lowdin(ipermutation))*1.0e3_dp .GE. 0.1_dp) THEN
1410 WRITE (iounit, '(T3,A,T60,(3X,F18.12))') &
1411 'Diabatic electronic coupling (Lowdin, mHartree):', &
1412 abs(mixed_cdft%results%lowdin(ipermutation)*1.0e3_dp)
1413 ELSE
1414 WRITE (iounit, '(T3,A,T60,(3X,F18.12))') &
1415 'Diabatic electronic coupling (Lowdin, microHartree):', &
1416 abs(mixed_cdft%results%lowdin(ipermutation)*1.0e6_dp)
1417 END IF
1418 END IF
1419 IF (ALLOCATED(mixed_cdft%results%wfn)) THEN
1420 IF (mixed_cdft%results%wfn(ipermutation)*1.0e3_dp .GE. 0.1_dp) THEN
1421 WRITE (iounit, '(T3,A,T60,(3X,F18.12))') &
1422 'Diabatic electronic coupling (wfn overlap, mHartree):', &
1423 abs(mixed_cdft%results%wfn(ipermutation)*1.0e3_dp)
1424 ELSE
1425 WRITE (iounit, '(T3,A,T60,(3X,F18.12))') &
1426 'Diabatic electronic coupling (wfn overlap, microHartree):', &
1427 abs(mixed_cdft%results%wfn(ipermutation)*1.0e6_dp)
1428 END IF
1429 END IF
1430 IF (ALLOCATED(mixed_cdft%results%nonortho)) THEN
1431 WRITE (iounit, '(T3,A,T60,(3X,F18.12))') &
1432 'Diabatic electronic coupling (nonorthogonal, Hartree):', mixed_cdft%results%nonortho(ipermutation)
1433 END IF
1434 IF (ALLOCATED(mixed_cdft%results%metric)) THEN
1435 WRITE (iounit, *)
1436 IF (SIZE(mixed_cdft%results%metric, 2) == 1) THEN
1437 WRITE (iounit, '(T3,A,T66,(3X,F12.6))') &
1438 'Coupling reliability metric (0 is ideal):', mixed_cdft%results%metric(ipermutation, 1)
1439 ELSE
1440 WRITE (iounit, '(T3,A,T54,(3X,2F12.6))') &
1441 'Coupling reliability metric (0 is ideal):', &
1442 mixed_cdft%results%metric(ipermutation, 1), mixed_cdft%results%metric(ipermutation, 2)
1443 END IF
1444 END IF
1445 END DO
1446 WRITE (iounit, '(T3,A)') &
1447 '------------------------------------------------------------------------------'
1448 END IF
1449 CALL cp_print_key_finished_output(iounit, logger, force_env_section, &
1450 "MIXED%MIXED_CDFT%PRINT%PROGRAM_RUN_INFO")
1451
1452 END SUBROUTINE mixed_cdft_print_couplings
1453
1454! **************************************************************************************************
1455!> \brief Release storage reserved for mixed CDFT matrices
1456!> \param force_env the force_env that holds the CDFT states
1457!> \par History
1458!> 11.17 created [Nico Holmberg]
1459! **************************************************************************************************
1460 SUBROUTINE mixed_cdft_release_work(force_env)
1461 TYPE(force_env_type), POINTER :: force_env
1462
1463 TYPE(mixed_cdft_type), POINTER :: mixed_cdft
1464
1465 NULLIFY (mixed_cdft)
1466
1467 cpassert(ASSOCIATED(force_env))
1468 CALL get_mixed_env(force_env%mixed_env, cdft_control=mixed_cdft)
1469 cpassert(ASSOCIATED(mixed_cdft))
1470 CALL mixed_cdft_result_type_release(mixed_cdft%results)
1471
1472 END SUBROUTINE mixed_cdft_release_work
1473
1474! **************************************************************************************************
1475!> \brief Given the size of a symmetric matrix and a permutation index, returns indices (i, j) of the
1476!> off-diagonal element that corresponds to the permutation index. Assumes that the permutation
1477!> index was computed by going through the upper triangular part of the input matrix row-by-row.
1478!> \param n the size of the symmetric matrix
1479!> \param ipermutation the permutation index
1480!> \param i the row index corresponding to ipermutation
1481!> \param j the column index corresponding to ipermutation
1482! **************************************************************************************************
1483 SUBROUTINE map_permutation_to_states(n, ipermutation, i, j)
1484 INTEGER, INTENT(IN) :: n, ipermutation
1485 INTEGER, INTENT(OUT) :: i, j
1486
1487 INTEGER :: kcol, kpermutation, krow, npermutations
1488
1489 npermutations = n*(n - 1)/2 ! Size of upper triangular part
1490 IF (ipermutation > npermutations) &
1491 cpabort("Permutation index out of bounds")
1492 kpermutation = 0
1493 DO krow = 1, n
1494 DO kcol = krow + 1, n
1495 kpermutation = kpermutation + 1
1496 IF (kpermutation == ipermutation) THEN
1497 i = krow
1498 j = kcol
1499 RETURN
1500 END IF
1501 END DO
1502 END DO
1503
1504 END SUBROUTINE map_permutation_to_states
1505
1506! **************************************************************************************************
1507!> \brief Determine confinement bounds along confinement dir (hardcoded to be z)
1508!> and determine the number of nonzero entries
1509!> Optionally zero entries below a given threshold
1510!> \param fun input 3D potential (real space)
1511!> \param th threshold for screening values
1512!> \param just_zero determines if fun should only be zeroed without returning bounds/work
1513!> \param bounds the confinement bounds: fun is nonzero only between these values along 3rd dimension
1514!> \param work an estimate of the total number of grid points where fun is nonzero
1515! **************************************************************************************************
1516 SUBROUTINE hfun_zero(fun, th, just_zero, bounds, work)
1517 REAL(kind=dp), DIMENSION(:, :, :), INTENT(INOUT) :: fun
1518 REAL(kind=dp), INTENT(IN) :: th
1519 LOGICAL :: just_zero
1520 INTEGER, OPTIONAL :: bounds(2), work
1521
1522 INTEGER :: i1, i2, i3, lb, n1, n2, n3, nzeroed, &
1523 nzeroed_total, ub
1524 LOGICAL :: lb_final, ub_final
1525
1526 n1 = SIZE(fun, 1)
1527 n2 = SIZE(fun, 2)
1528 n3 = SIZE(fun, 3)
1529 nzeroed_total = 0
1530 IF (.NOT. just_zero) THEN
1531 cpassert(PRESENT(bounds))
1532 cpassert(PRESENT(work))
1533 lb = 1
1534 lb_final = .false.
1535 ub_final = .false.
1536 END IF
1537 DO i3 = 1, n3
1538 IF (.NOT. just_zero) nzeroed = 0
1539 DO i2 = 1, n2
1540 DO i1 = 1, n1
1541 IF (fun(i1, i2, i3) < th) THEN
1542 IF (.NOT. just_zero) THEN
1543 nzeroed = nzeroed + 1
1544 nzeroed_total = nzeroed_total + 1
1545 ELSE
1546 fun(i1, i2, i3) = 0.0_dp
1547 END IF
1548 END IF
1549 END DO
1550 END DO
1551 IF (.NOT. just_zero) THEN
1552 IF (nzeroed == (n2*n1)) THEN
1553 IF (.NOT. lb_final) THEN
1554 lb = i3
1555 ELSE IF (.NOT. ub_final) THEN
1556 ub = i3
1557 ub_final = .true.
1558 END IF
1559 ELSE
1560 IF (.NOT. lb_final) lb_final = .true.
1561 IF (ub_final) ub_final = .false. ! Safeguard against "holes"
1562 END IF
1563 END IF
1564 END DO
1565 IF (.NOT. just_zero) THEN
1566 IF (.NOT. ub_final) ub = n3
1567 bounds(1) = lb
1568 bounds(2) = ub
1569 bounds = bounds - (n3/2) - 1
1570 work = n3*n2*n1 - nzeroed_total
1571 END IF
1572
1573 END SUBROUTINE hfun_zero
1574
1575! **************************************************************************************************
1576!> \brief Read input section related to block diagonalization of the mixed CDFT Hamiltonian matrix.
1577!> \param force_env the force_env that holds the CDFT states
1578!> \param blocks list of CDFT states defining the matrix blocks
1579!> \param ignore_excited flag that determines if excited states resulting from the block
1580!> diagonalization process should be ignored
1581!> \param nrecursion integer that determines how many steps of recursive block diagonalization
1582!> is performed (1 if disabled)
1583!> \par History
1584!> 01.18 created [Nico Holmberg]
1585! **************************************************************************************************
1586 SUBROUTINE mixed_cdft_read_block_diag(force_env, blocks, ignore_excited, nrecursion)
1587 TYPE(force_env_type), POINTER :: force_env
1588 TYPE(cp_1d_i_p_type), ALLOCATABLE, DIMENSION(:), &
1589 INTENT(OUT) :: blocks
1590 LOGICAL, INTENT(OUT) :: ignore_excited
1591 INTEGER, INTENT(OUT) :: nrecursion
1592
1593 INTEGER :: i, j, k, l, nblk, nforce_eval
1594 INTEGER, DIMENSION(:), POINTER :: tmplist
1595 LOGICAL :: do_recursive, explicit, has_duplicates
1596 TYPE(section_vals_type), POINTER :: block_section, force_env_section
1597
1598 EXTERNAL :: dsygv
1599
1600 NULLIFY (force_env_section, block_section)
1601 cpassert(ASSOCIATED(force_env))
1602 nforce_eval = SIZE(force_env%sub_force_env)
1603
1604 CALL force_env_get(force_env=force_env, &
1605 force_env_section=force_env_section)
1606 block_section => section_vals_get_subs_vals(force_env_section, "MIXED%MIXED_CDFT%BLOCK_DIAGONALIZE")
1607
1608 CALL section_vals_get(block_section, explicit=explicit)
1609 IF (.NOT. explicit) &
1610 CALL cp_abort(__location__, &
1611 "Block diagonalization of CDFT Hamiltonian was requested, but the "// &
1612 "corresponding input section is missing!")
1613
1614 CALL section_vals_val_get(block_section, "BLOCK", n_rep_val=nblk)
1615 ALLOCATE (blocks(nblk))
1616 DO i = 1, nblk
1617 NULLIFY (blocks(i)%array)
1618 CALL section_vals_val_get(block_section, "BLOCK", i_rep_val=i, i_vals=tmplist)
1619 IF (SIZE(tmplist) < 1) &
1620 cpabort("Each BLOCK must contain at least 1 state.")
1621 ALLOCATE (blocks(i)%array(SIZE(tmplist)))
1622 blocks(i)%array(:) = tmplist(:)
1623 END DO
1624 CALL section_vals_val_get(block_section, "IGNORE_EXCITED", l_val=ignore_excited)
1625 CALL section_vals_val_get(block_section, "RECURSIVE_DIAGONALIZATION", l_val=do_recursive)
1626 ! Check that the requested states exist
1627 DO i = 1, nblk
1628 DO j = 1, SIZE(blocks(i)%array)
1629 IF (blocks(i)%array(j) < 1 .OR. blocks(i)%array(j) > nforce_eval) &
1630 cpabort("Requested state does not exist.")
1631 END DO
1632 END DO
1633 ! Check for duplicates
1634 has_duplicates = .false.
1635 DO i = 1, nblk
1636 ! Within same block
1637 DO j = 1, SIZE(blocks(i)%array)
1638 DO k = j + 1, SIZE(blocks(i)%array)
1639 IF (blocks(i)%array(j) == blocks(i)%array(k)) has_duplicates = .true.
1640 END DO
1641 END DO
1642 ! Within different blocks
1643 DO j = i + 1, nblk
1644 DO k = 1, SIZE(blocks(i)%array)
1645 DO l = 1, SIZE(blocks(j)%array)
1646 IF (blocks(i)%array(k) == blocks(j)%array(l)) has_duplicates = .true.
1647 END DO
1648 END DO
1649 END DO
1650 END DO
1651 IF (has_duplicates) cpabort("Duplicate states are not allowed.")
1652 nrecursion = 1
1653 IF (do_recursive) THEN
1654 IF (modulo(nblk, 2) /= 0) THEN
1655 CALL cp_warn(__location__, &
1656 "Number of blocks not divisible with 2. Recursive diagonalization not possible. "// &
1657 "Calculation proceeds without.")
1658 nrecursion = 1
1659 ELSE
1660 nrecursion = nblk/2
1661 END IF
1662 IF (nrecursion /= 1 .AND. .NOT. ignore_excited) &
1663 CALL cp_abort(__location__, &
1664 "Keyword IGNORE_EXCITED must be active for recursive diagonalization.")
1665 END IF
1666
1667 END SUBROUTINE mixed_cdft_read_block_diag
1668
1669! **************************************************************************************************
1670!> \brief Assembles the matrix blocks from the mixed CDFT Hamiltonian.
1671!> \param mixed_cdft the env that holds the CDFT states
1672!> \param blocks list of CDFT states defining the matrix blocks
1673!> \param H_block list of Hamiltonian matrix blocks
1674!> \param S_block list of overlap matrix blocks
1675!> \par History
1676!> 01.18 created [Nico Holmberg]
1677! **************************************************************************************************
1678 SUBROUTINE mixed_cdft_get_blocks(mixed_cdft, blocks, H_block, S_block)
1679 TYPE(mixed_cdft_type), POINTER :: mixed_cdft
1680 TYPE(cp_1d_i_p_type), ALLOCATABLE, DIMENSION(:) :: blocks
1681 TYPE(cp_2d_r_p_type), ALLOCATABLE, DIMENSION(:), &
1682 INTENT(OUT) :: h_block, s_block
1683
1684 INTEGER :: i, icol, irow, j, k, nblk
1685
1686 EXTERNAL :: dsygv
1687
1688 cpassert(ASSOCIATED(mixed_cdft))
1689
1690 nblk = SIZE(blocks)
1691 ALLOCATE (h_block(nblk), s_block(nblk))
1692 DO i = 1, nblk
1693 NULLIFY (h_block(i)%array)
1694 NULLIFY (s_block(i)%array)
1695 ALLOCATE (h_block(i)%array(SIZE(blocks(i)%array), SIZE(blocks(i)%array)))
1696 ALLOCATE (s_block(i)%array(SIZE(blocks(i)%array), SIZE(blocks(i)%array)))
1697 icol = 0
1698 DO j = 1, SIZE(blocks(i)%array)
1699 irow = 0
1700 icol = icol + 1
1701 DO k = 1, SIZE(blocks(i)%array)
1702 irow = irow + 1
1703 h_block(i)%array(irow, icol) = mixed_cdft%results%H(blocks(i)%array(k), blocks(i)%array(j))
1704 s_block(i)%array(irow, icol) = mixed_cdft%results%S(blocks(i)%array(k), blocks(i)%array(j))
1705 END DO
1706 END DO
1707 ! Check that none of the interaction energies is repulsive
1708 IF (any(h_block(i)%array .GE. 0.0_dp)) &
1709 CALL cp_abort(__location__, &
1710 "At least one of the interaction energies within block "//trim(adjustl(cp_to_string(i)))// &
1711 " is repulsive.")
1712 END DO
1713
1714 END SUBROUTINE mixed_cdft_get_blocks
1715
1716! **************************************************************************************************
1717!> \brief Diagonalizes each of the matrix blocks.
1718!> \param blocks list of CDFT states defining the matrix blocks
1719!> \param H_block list of Hamiltonian matrix blocks
1720!> \param S_block list of overlap matrix blocks
1721!> \param eigenvalues list of eigenvalues for each block
1722!> \par History
1723!> 01.18 created [Nico Holmberg]
1724! **************************************************************************************************
1725 SUBROUTINE mixed_cdft_diagonalize_blocks(blocks, H_block, S_block, eigenvalues)
1726 TYPE(cp_1d_i_p_type), ALLOCATABLE, DIMENSION(:) :: blocks
1727 TYPE(cp_2d_r_p_type), ALLOCATABLE, DIMENSION(:) :: h_block, s_block
1728 TYPE(cp_1d_r_p_type), ALLOCATABLE, DIMENSION(:), &
1729 INTENT(OUT) :: eigenvalues
1730
1731 INTEGER :: i, info, nblk, work_array_size
1732 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: work
1733 REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :) :: h_mat_copy, s_mat_copy
1734
1735 EXTERNAL :: dsygv
1736
1737 nblk = SIZE(blocks)
1738 ALLOCATE (eigenvalues(nblk))
1739 DO i = 1, nblk
1740 NULLIFY (eigenvalues(i)%array)
1741 ALLOCATE (eigenvalues(i)%array(SIZE(blocks(i)%array)))
1742 eigenvalues(i)%array = 0.0_dp
1743 ! Workspace query
1744 ALLOCATE (work(1))
1745 info = 0
1746 ALLOCATE (h_mat_copy(SIZE(blocks(i)%array), SIZE(blocks(i)%array)))
1747 ALLOCATE (s_mat_copy(SIZE(blocks(i)%array), SIZE(blocks(i)%array)))
1748 h_mat_copy(:, :) = h_block(i)%array(:, :) ! Need explicit copies because dsygv destroys original values
1749 s_mat_copy(:, :) = s_block(i)%array(:, :)
1750 CALL dsygv(1, 'V', 'U', SIZE(blocks(i)%array), h_mat_copy, SIZE(blocks(i)%array), &
1751 s_mat_copy, SIZE(blocks(i)%array), eigenvalues(i)%array, work, -1, info)
1752 work_array_size = nint(work(1))
1753 DEALLOCATE (h_mat_copy, s_mat_copy)
1754 ! Allocate work array
1755 DEALLOCATE (work)
1756 ALLOCATE (work(work_array_size))
1757 work = 0.0_dp
1758 ! Solve Hc = eSc
1759 info = 0
1760 CALL dsygv(1, 'V', 'U', SIZE(blocks(i)%array), h_block(i)%array, SIZE(blocks(i)%array), &
1761 s_block(i)%array, SIZE(blocks(i)%array), eigenvalues(i)%array, work, work_array_size, info)
1762 IF (info /= 0) THEN
1763 IF (info > SIZE(blocks(i)%array)) THEN
1764 cpabort("Matrix S is not positive definite")
1765 ELSE
1766 cpabort("Diagonalization of H matrix failed.")
1767 END IF
1768 END IF
1769 DEALLOCATE (work)
1770 END DO
1771
1772 END SUBROUTINE mixed_cdft_diagonalize_blocks
1773
1774! **************************************************************************************************
1775!> \brief Assembles the new block diagonalized mixed CDFT Hamiltonian and overlap matrices.
1776!> \param mixed_cdft the env that holds the CDFT states
1777!> \param blocks list of CDFT states defining the matrix blocks
1778!> \param H_block list of Hamiltonian matrix blocks
1779!> \param eigenvalues list of eigenvalues for each block
1780!> \param n size of the new Hamiltonian and overlap matrices
1781!> \param iounit the output unit
1782!> \par History
1783!> 01.18 created [Nico Holmberg]
1784! **************************************************************************************************
1785 SUBROUTINE mixed_cdft_assemble_block_diag(mixed_cdft, blocks, H_block, eigenvalues, &
1786 n, iounit)
1787 TYPE(mixed_cdft_type), POINTER :: mixed_cdft
1788 TYPE(cp_1d_i_p_type), ALLOCATABLE, DIMENSION(:) :: blocks
1789 TYPE(cp_2d_r_p_type), ALLOCATABLE, DIMENSION(:) :: h_block
1790 TYPE(cp_1d_r_p_type), ALLOCATABLE, DIMENSION(:) :: eigenvalues
1791 INTEGER :: n, iounit
1792
1793 CHARACTER(LEN=20) :: ilabel, jlabel
1794 CHARACTER(LEN=3) :: tmp
1795 INTEGER :: i, icol, ipermutation, irow, j, k, l, &
1796 nblk, npermutations
1797 LOGICAL :: ignore_excited
1798 REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :) :: h_mat, h_offdiag, s_mat, s_offdiag
1799
1800 EXTERNAL :: dsygv
1801
1802 ALLOCATE (h_mat(n, n), s_mat(n, n))
1803 nblk = SIZE(blocks)
1804 ignore_excited = (nblk == n)
1805 ! The diagonal contains the eigenvalues of each block
1806 IF (iounit > 0) WRITE (iounit, '(/,T3,A)') "Eigenvalues of the block diagonalized states"
1807 h_mat(:, :) = 0.0_dp
1808 s_mat(:, :) = 0.0_dp
1809 k = 1
1810 DO i = 1, nblk
1811 IF (iounit > 0) WRITE (iounit, '(T6,A,I3)') "Block", i
1812 DO j = 1, SIZE(eigenvalues(i)%array)
1813 h_mat(k, k) = eigenvalues(i)%array(j)
1814 s_mat(k, k) = 1.0_dp
1815 k = k + 1
1816 IF (iounit > 0) THEN
1817 IF (j == 1) THEN
1818 WRITE (iounit, '(T9,A,T58,(3X,F20.14))') 'Ground state energy:', eigenvalues(i)%array(j)
1819 ELSE
1820 WRITE (iounit, '(T9,A,I2,A,T58,(3X,F20.14))') &
1821 'Excited state (', j - 1, ' ) energy:', eigenvalues(i)%array(j)
1822 END IF
1823 END IF
1824 IF (ignore_excited .AND. j == 1) EXIT
1825 END DO
1826 END DO
1827 ! Transform the off-diagonal blocks using the eigenvectors of each block
1828 npermutations = nblk*(nblk - 1)/2
1829 IF (iounit > 0) WRITE (iounit, '(/,T3,A)') "Interactions between block diagonalized states"
1830 DO ipermutation = 1, npermutations
1831 CALL map_permutation_to_states(nblk, ipermutation, i, j)
1832 ! Get the untransformed off-diagonal block
1833 ALLOCATE (h_offdiag(SIZE(blocks(i)%array), SIZE(blocks(j)%array)))
1834 ALLOCATE (s_offdiag(SIZE(blocks(i)%array), SIZE(blocks(j)%array)))
1835 icol = 0
1836 DO k = 1, SIZE(blocks(j)%array)
1837 irow = 0
1838 icol = icol + 1
1839 DO l = 1, SIZE(blocks(i)%array)
1840 irow = irow + 1
1841 h_offdiag(irow, icol) = mixed_cdft%results%H(blocks(i)%array(l), blocks(j)%array(k))
1842 s_offdiag(irow, icol) = mixed_cdft%results%S(blocks(i)%array(l), blocks(j)%array(k))
1843 END DO
1844 END DO
1845 ! Check that none of the interaction energies is repulsive
1846 IF (any(h_offdiag .GE. 0.0_dp)) &
1847 CALL cp_abort(__location__, &
1848 "At least one of the interaction energies between blocks "//trim(adjustl(cp_to_string(i)))// &
1849 " and "//trim(adjustl(cp_to_string(j)))//" is repulsive.")
1850 ! Now transform: C_i^T * H * C_j
1851 h_offdiag(:, :) = matmul(h_offdiag, h_block(j)%array)
1852 h_offdiag(:, :) = matmul(transpose(h_block(i)%array), h_offdiag)
1853 s_offdiag(:, :) = matmul(s_offdiag, h_block(j)%array)
1854 s_offdiag(:, :) = matmul(transpose(h_block(i)%array), s_offdiag)
1855 ! Make sure the transformation preserves the sign of elements in the S and H matrices
1856 ! The S/H matrices contain only positive/negative values so that any sign flipping occurs in the
1857 ! same elements in both matrices
1858 ! Check for sign flipping using the S matrix
1859 IF (any(s_offdiag .LT. 0.0_dp)) THEN
1860 DO l = 1, SIZE(s_offdiag, 2)
1861 DO k = 1, SIZE(s_offdiag, 1)
1862 IF (s_offdiag(k, l) .LT. 0.0_dp) THEN
1863 s_offdiag(k, l) = -1.0_dp*s_offdiag(k, l)
1864 h_offdiag(k, l) = -1.0_dp*h_offdiag(k, l)
1865 END IF
1866 END DO
1867 END DO
1868 END IF
1869 IF (ignore_excited) THEN
1870 h_mat(i, j) = h_offdiag(1, 1)
1871 h_mat(j, i) = h_mat(i, j)
1872 s_mat(i, j) = s_offdiag(1, 1)
1873 s_mat(j, i) = s_mat(i, j)
1874 ELSE
1875 irow = 1
1876 icol = 1
1877 DO k = 1, i - 1
1878 irow = irow + SIZE(blocks(k)%array)
1879 END DO
1880 DO k = 1, j - 1
1881 icol = icol + SIZE(blocks(k)%array)
1882 END DO
1883 h_mat(irow:irow + SIZE(h_offdiag, 1) - 1, icol:icol + SIZE(h_offdiag, 2) - 1) = h_offdiag(:, :)
1884 h_mat(icol:icol + SIZE(h_offdiag, 2) - 1, irow:irow + SIZE(h_offdiag, 1) - 1) = transpose(h_offdiag)
1885 s_mat(irow:irow + SIZE(h_offdiag, 1) - 1, icol:icol + SIZE(h_offdiag, 2) - 1) = s_offdiag(:, :)
1886 s_mat(icol:icol + SIZE(h_offdiag, 2) - 1, irow:irow + SIZE(h_offdiag, 1) - 1) = transpose(s_offdiag)
1887 END IF
1888 IF (iounit > 0) THEN
1889 WRITE (iounit, '(/,T3,A)') repeat('#', 39)
1890 WRITE (iounit, '(T3,A,I3,A,I3,A)') '###### Blocks I =', i, ' and J = ', j, ' ######'
1891 WRITE (iounit, '(T3,A)') repeat('#', 39)
1892 WRITE (iounit, '(T3,A)') 'Interaction energies'
1893 DO irow = 1, SIZE(h_offdiag, 1)
1894 ilabel = "(ground state)"
1895 IF (irow > 1) THEN
1896 IF (ignore_excited) EXIT
1897 WRITE (tmp, '(I3)') irow - 1
1898 ilabel = "(excited state "//trim(adjustl(tmp))//")"
1899 END IF
1900 DO icol = 1, SIZE(h_offdiag, 2)
1901 jlabel = "(ground state)"
1902 IF (icol > 1) THEN
1903 IF (ignore_excited) EXIT
1904 WRITE (tmp, '(I3)') icol - 1
1905 jlabel = "(excited state "//trim(adjustl(tmp))//")"
1906 END IF
1907 WRITE (iounit, '(T6,A,T58,(3X,F20.14))') trim(ilabel)//'-'//trim(jlabel)//':', h_offdiag(irow, icol)
1908 END DO
1909 END DO
1910 WRITE (iounit, '(T3,A)') 'Overlaps'
1911 DO irow = 1, SIZE(h_offdiag, 1)
1912 ilabel = "(ground state)"
1913 IF (irow > 1) THEN
1914 IF (ignore_excited) EXIT
1915 ilabel = "(excited state)"
1916 WRITE (tmp, '(I3)') irow - 1
1917 ilabel = "(excited state "//trim(adjustl(tmp))//")"
1918 END IF
1919 DO icol = 1, SIZE(h_offdiag, 2)
1920 jlabel = "(ground state)"
1921 IF (icol > 1) THEN
1922 IF (ignore_excited) EXIT
1923 WRITE (tmp, '(I3)') icol - 1
1924 jlabel = "(excited state "//trim(adjustl(tmp))//")"
1925 END IF
1926 WRITE (iounit, '(T6,A,T58,(3X,F20.14))') trim(ilabel)//'-'//trim(jlabel)//':', s_offdiag(irow, icol)
1927 END DO
1928 END DO
1929 END IF
1930 DEALLOCATE (h_offdiag, s_offdiag)
1931 END DO
1932 CALL mixed_cdft_result_type_set(mixed_cdft%results, h=h_mat, s=s_mat)
1933 ! Deallocate work
1934 DEALLOCATE (h_mat, s_mat)
1935
1936 END SUBROUTINE mixed_cdft_assemble_block_diag
1937
1938END MODULE mixed_cdft_utils
modulo
static GRID_HOST_DEVICE int modulo(int a, int m)
Equivalent of Fortran's MODULO, which always return a positive number. https://gcc....
Definition grid_common.h:120
cp_fm_types::cp_fm_release
Definition cp_fm_types.F:87
cp_fm_types::cp_fm_to_fm
Definition cp_fm_types.F:82
cp_log_handling::cp_to_string
Definition cp_log_handling.F:90
message_passing::mp_waitall
Definition message_passing.F:871
pw_grids::pw_grid_create
Definition pw_grids.F:81
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_array_utils
various utilities that regard array of different kinds: output, allocation,... maybe it is not a good...
Definition cp_array_utils.F:18
cp_blacs_env
methods related to the blacs parallel environment
Definition cp_blacs_env.F:15
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_api
Definition cp_dbcsr_api.F:8
cp_dbcsr_api::dbcsr_release_p
subroutine, public dbcsr_release_p(matrix)
...
Definition cp_dbcsr_api.F:220
cp_dbcsr_api::dbcsr_desymmetrize
subroutine, public dbcsr_desymmetrize(matrix_a, matrix_b)
...
Definition cp_dbcsr_api.F:517
cp_dbcsr_api::dbcsr_get_info
subroutine, public dbcsr_get_info(matrix, nblkrows_total, nblkcols_total, nfullrows_total, nfullcols_total, nblkrows_local, nblkcols_local, nfullrows_local, nfullcols_local, my_prow, my_pcol, local_rows, local_cols, proc_row_dist, proc_col_dist, row_blk_size, col_blk_size, row_blk_offset, col_blk_offset, distribution, name, matrix_type, group)
...
Definition cp_dbcsr_api.F:794
cp_dbcsr_api::dbcsr_init_p
subroutine, public dbcsr_init_p(matrix)
...
Definition cp_dbcsr_api.F:205
cp_dbcsr_api::dbcsr_release
subroutine, public dbcsr_release(matrix)
...
Definition cp_dbcsr_api.F:1119
cp_dbcsr_operations
DBCSR operations in CP2K.
Definition cp_dbcsr_operations.F:18
cp_dbcsr_operations::copy_dbcsr_to_fm
subroutine, public copy_dbcsr_to_fm(matrix, fm)
Copy a DBCSR matrix to a BLACS matrix.
Definition cp_dbcsr_operations.F:214
cp_dbcsr_operations::copy_fm_to_dbcsr_bc
subroutine, public copy_fm_to_dbcsr_bc(fm, bc_mat)
Copy a BLACS matrix to a dbcsr matrix with a special block-cyclic distribution, which requires no com...
Definition cp_dbcsr_operations.F:149
cp_files
Utility routines to open and close files. Tracking of preconnections.
Definition cp_files.F:16
cp_files::open_file
subroutine, public open_file(file_name, file_status, file_form, file_action, file_position, file_pad, unit_number, debug, skip_get_unit_number, file_access)
Opens the requested file using a free unit number.
Definition cp_files.F:308
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:132
cp_fm_struct::cp_fm_struct_release
subroutine, public cp_fm_struct_release(fmstruct)
releases a full matrix structure
Definition cp_fm_struct.F:351
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:1537
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:1009
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:164
cp_log_handling
various routines to log and control the output. The idea is that decisions about where to log should ...
Definition cp_log_handling.F:41
cp_log_handling::cp_logger_set
subroutine, public cp_logger_set(logger, local_filename, global_filename)
sets various attributes of the given logger
Definition cp_log_handling.F:717
cp_log_handling::cp_logger_create
subroutine, public cp_logger_create(logger, para_env, print_level, default_global_unit_nr, default_local_unit_nr, global_filename, local_filename, close_global_unit_on_dealloc, iter_info, close_local_unit_on_dealloc, suffix, template_logger)
initializes a logger
Definition cp_log_handling.F:285
cp_log_handling::cp_get_default_logger
type(cp_logger_type) function, pointer, public cp_get_default_logger()
returns the default logger
Definition cp_log_handling.F:234
cp_output_handling
routines to handle the output, The idea is to remove the decision of wheter to output and what to out...
Definition cp_output_handling.F:25
cp_output_handling::cp_print_key_unit_nr
integer function, public cp_print_key_unit_nr(logger, basis_section, print_key_path, extension, middle_name, local, log_filename, ignore_should_output, file_form, file_position, file_action, file_status, do_backup, on_file, is_new_file, mpi_io, fout)
...
Definition cp_output_handling.F:853
cp_output_handling::cp_print_key_finished_output
subroutine, public cp_print_key_finished_output(unit_nr, logger, basis_section, print_key_path, local, ignore_should_output, on_file, mpi_io)
should be called after you finish working with a unit obtained with cp_print_key_unit_nr,...
Definition cp_output_handling.F:1063
cp_realspace_grid_init
Definition cp_realspace_grid_init.F:15
cp_realspace_grid_init::init_input_type
subroutine, public init_input_type(input_settings, nsmax, rs_grid_section, ilevel, higher_grid_layout)
parses an input section to assign the proper values to the input type
Definition cp_realspace_grid_init.F:48
cp_subsys_types
types that represent a subsys, i.e. a part of the system
Definition cp_subsys_types.F:16
cp_subsys_types::cp_subsys_get
subroutine, public cp_subsys_get(subsys, ref_count, atomic_kinds, atomic_kind_set, particles, particle_set, local_particles, molecules, molecule_set, molecule_kinds, molecule_kind_set, local_molecules, para_env, colvar_p, shell_particles, core_particles, gci, multipoles, natom, nparticle, ncore, nshell, nkind, atprop, virial, results, cell)
returns information about various attributes of the given subsys
Definition cp_subsys_types.F:345
cube_utils
for a given dr()/dh(r) this will provide the bounds to be used if one wants to go over a sphere-subre...
Definition cube_utils.F:18
cube_utils::return_cube_max_iradius
integer function, public return_cube_max_iradius(info)
...
Definition cube_utils.F:175
cube_utils::init_cube_info
subroutine, public init_cube_info(info, dr, dh, dh_inv, ortho, max_radius)
...
Definition cube_utils.F:212
d3_poly
Routines to efficiently handle dense polynomial in 3 variables up to a given degree....
Definition d3_poly.F:23
d3_poly::init_d3_poly_module
subroutine, public init_d3_poly_module()
initialization of the cache, is called by functions in this module that use cached values
Definition d3_poly.F:74
force_env_types
Interface for the force calculations.
Definition force_env_types.F:18
force_env_types::multiple_fe_list
subroutine, public multiple_fe_list(force_env_sections, root_section, i_force_eval, nforce_eval)
returns the order of the multiple force_env
Definition force_env_types.F:711
force_env_types::force_env_get
recursive subroutine, public force_env_get(force_env, in_use, fist_env, qs_env, meta_env, fp_env, subsys, para_env, potential_energy, additional_potential, kinetic_energy, harmonic_shell, kinetic_shell, cell, sub_force_env, qmmm_env, qmmmx_env, eip_env, pwdft_env, globenv, input, force_env_section, method_name_id, root_section, mixed_env, nnp_env, embed_env, ipi_env)
returns various attributes about the force environment
Definition force_env_types.F:342
gaussian_gridlevels
Definition gaussian_gridlevels.F:13
gaussian_gridlevels::init_gaussian_gridlevel
subroutine, public init_gaussian_gridlevel(gridlevel_info, ngrid_levels, cutoff, rel_cutoff, print_section)
...
Definition gaussian_gridlevels.F:59
global_types
Define type storing the global information of a run. Keep the amount of stored data small....
Definition global_types.F:21
hirshfeld_types
The types needed for the calculation of Hirshfeld charges and related functions.
Definition hirshfeld_types.F:15
hirshfeld_types::create_hirshfeld_type
subroutine, public create_hirshfeld_type(hirshfeld_env)
...
Definition hirshfeld_types.F:66
hirshfeld_types::set_hirshfeld_info
subroutine, public set_hirshfeld_info(hirshfeld_env, shape_function_type, iterative, ref_charge, fnorm, radius_type, use_bohr)
Set values of a Hirshfeld env.
Definition hirshfeld_types.F:181
hirshfeld_types::release_hirshfeld_type
subroutine, public release_hirshfeld_type(hirshfeld_env)
...
Definition hirshfeld_types.F:89
input_constants
collects all constants needed in input so that they can be used without circular dependencies
Definition input_constants.F:17
input_constants::mixed_cdft_serial
integer, parameter, public mixed_cdft_serial
Definition input_constants.F:778
input_constants::becke_cutoff_element
integer, parameter, public becke_cutoff_element
Definition input_constants.F:764
input_constants::outer_scf_becke_constraint
integer, parameter, public outer_scf_becke_constraint
Definition input_constants.F:724
input_constants::outer_scf_hirshfeld_constraint
integer, parameter, public outer_scf_hirshfeld_constraint
Definition input_constants.F:724
input_constants::mixed_cdft_parallel
integer, parameter, public mixed_cdft_parallel
Definition input_constants.F:778
input_constants::shape_function_gaussian
integer, parameter, public shape_function_gaussian
Definition input_constants.F:632
input_constants::mixed_cdft_parallel_nobuild
integer, parameter, public mixed_cdft_parallel_nobuild
Definition input_constants.F:778
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_get_subs_vals
recursive type(section_vals_type) function, pointer, public section_vals_get_subs_vals(section_vals, subsection_name, i_rep_section, can_return_null)
returns the values of the requested subsection
Definition input_section_types.F:731
input_section_types::section_vals_get
subroutine, public section_vals_get(section_vals, ref_count, n_repetition, n_subs_vals_rep, section, explicit)
returns various attributes about the section_vals
Definition input_section_types.F:704
input_section_types::section_vals_duplicate
subroutine, public section_vals_duplicate(section_vals_in, section_vals_out, i_rep_start, i_rep_end)
creates a deep copy from section_vals_in to section_vals_out
Definition input_section_types.F:1744
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:1047
input_section_types::section_vals_release
recursive subroutine, public section_vals_release(section_vals)
releases the given object
Definition input_section_types.F:653
kinds
Defines the basic variable types.
Definition kinds.F:23
kinds::dp
integer, parameter, public dp
Definition kinds.F:34
kinds::default_path_length
integer, parameter, public default_path_length
Definition kinds.F:58
message_passing
Interface to the message passing library MPI.
Definition message_passing.F:23
mixed_cdft_types
Types for mixed CDFT calculations.
Definition mixed_cdft_types.F:14
mixed_cdft_types::mixed_cdft_result_type_set
subroutine, public mixed_cdft_result_type_set(results, lowdin, wfn, nonortho, metric, rotation, h, s, wad, wda, w_diagonal, energy, strength, s_minushalf)
Updates arrays within the mixed CDFT result container.
Definition mixed_cdft_types.F:481
mixed_cdft_types::mixed_cdft_result_type_release
subroutine, public mixed_cdft_result_type_release(results)
Releases all arrays within the mixed CDFT result container.
Definition mixed_cdft_types.F:563
mixed_cdft_types::mixed_cdft_work_type_init
subroutine, public mixed_cdft_work_type_init(matrix)
Initializes the mixed_cdft_work_type.
Definition mixed_cdft_types.F:587
mixed_cdft_utils
Utility subroutines for mixed CDFT calculations.
Definition mixed_cdft_utils.F:14
mixed_cdft_utils::map_permutation_to_states
subroutine, public map_permutation_to_states(n, ipermutation, i, j)
Given the size of a symmetric matrix and a permutation index, returns indices (i, j) of the off-diago...
Definition mixed_cdft_utils.F:1484
mixed_cdft_utils::mixed_cdft_init_structures
subroutine, public mixed_cdft_init_structures(force_env, force_env_qs, mixed_env, mixed_cdft, settings)
Initialize all the structures needed for a mixed CDFT calculation.
Definition mixed_cdft_utils.F:631
mixed_cdft_utils::mixed_cdft_transfer_settings
subroutine, public mixed_cdft_transfer_settings(force_env, mixed_cdft, settings)
Transfer settings to mixed_cdft.
Definition mixed_cdft_utils.F:533
mixed_cdft_utils::mixed_cdft_diagonalize_blocks
subroutine, public mixed_cdft_diagonalize_blocks(blocks, h_block, s_block, eigenvalues)
Diagonalizes each of the matrix blocks.
Definition mixed_cdft_utils.F:1726
mixed_cdft_utils::mixed_cdft_print_couplings
subroutine, public mixed_cdft_print_couplings(force_env)
Routine to print out the electronic coupling(s) between CDFT states.
Definition mixed_cdft_utils.F:1342
mixed_cdft_utils::mixed_cdft_read_block_diag
subroutine, public mixed_cdft_read_block_diag(force_env, blocks, ignore_excited, nrecursion)
Read input section related to block diagonalization of the mixed CDFT Hamiltonian matrix.
Definition mixed_cdft_utils.F:1587
mixed_cdft_utils::mixed_cdft_redistribute_arrays
subroutine, public mixed_cdft_redistribute_arrays(force_env)
Redistribute arrays needed for an ET coupling calculation from individual CDFT states to the mixed CD...
Definition mixed_cdft_utils.F:1039
mixed_cdft_utils::mixed_cdft_assemble_block_diag
subroutine, public mixed_cdft_assemble_block_diag(mixed_cdft, blocks, h_block, eigenvalues, n, iounit)
Assembles the new block diagonalized mixed CDFT Hamiltonian and overlap matrices.
Definition mixed_cdft_utils.F:1787
mixed_cdft_utils::hfun_zero
subroutine, public hfun_zero(fun, th, just_zero, bounds, work)
Determine confinement bounds along confinement dir (hardcoded to be z) and determine the number of no...
Definition mixed_cdft_utils.F:1517
mixed_cdft_utils::mixed_cdft_get_blocks
subroutine, public mixed_cdft_get_blocks(mixed_cdft, blocks, h_block, s_block)
Assembles the matrix blocks from the mixed CDFT Hamiltonian.
Definition mixed_cdft_utils.F:1679
mixed_cdft_utils::mixed_cdft_release_work
subroutine, public mixed_cdft_release_work(force_env)
Release storage reserved for mixed CDFT matrices.
Definition mixed_cdft_utils.F:1461
mixed_cdft_utils::mixed_cdft_parse_settings
subroutine, public mixed_cdft_parse_settings(force_env, mixed_env, mixed_cdft, settings, natom)
Parse settings for mixed cdft calculation and check their consistency.
Definition mixed_cdft_utils.F:140
mixed_environment_types
Definition mixed_environment_types.F:11
mixed_environment_types::get_mixed_env
subroutine, public get_mixed_env(mixed_env, atomic_kind_set, particle_set, local_particles, local_molecules, molecule_kind_set, molecule_set, cell, cell_ref, mixed_energy, para_env, sub_para_env, subsys, input, results, cdft_control)
Get the MIXED environment.
Definition mixed_environment_types.F:130
pw_env_methods
methods of pw_env that have dependence on qs_env
Definition pw_env_methods.F:17
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:131
pw_env_types
container for various plainwaves related things
Definition pw_env_types.F:14
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_grid_types
Definition pw_grid_types.F:13
pw_grid_types::halfspace
integer, parameter, public halfspace
Definition pw_grid_types.F:26
pw_grids
This module defines the grid data type and some basic operations on it.
Definition pw_grids.F:36
pw_grids::do_pw_grid_blocked_false
integer, parameter, public do_pw_grid_blocked_false
Definition pw_grids.F:77
pw_grids::pw_grid_release
subroutine, public pw_grid_release(pw_grid)
releases the given pw grid
Definition pw_grids.F:2163
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_pool_types::pw_pool_create
subroutine, public pw_pool_create(pool, pw_grid, max_cache)
creates a pool for pw
Definition pw_pool_types.F:173
qs_cdft_types
Defines CDFT control structures.
Definition qs_cdft_types.F:14
qs_cdft_types::cdft_control_create
subroutine, public cdft_control_create(cdft_control)
create the cdft_control_type
Definition qs_cdft_types.F:353
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_pp, 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, harris_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, eeq, rhs)
Get the QUICKSTEP environment.
Definition qs_environment_types.F:514
qs_kind_types
Define the quickstep kind type and their sub types.
Definition qs_kind_types.F:23
qs_kind_types::create_qs_kind_set
subroutine, public create_qs_kind_set(qs_kind_set, atomic_kind_set, kind_section, para_env, force_env_section, silent)
Read an atomic kind set data set from the input file.
Definition qs_kind_types.F:2637
realspace_grid_types
Definition realspace_grid_types.F:18
realspace_grid_types::rs_grid_print
subroutine, public rs_grid_print(rs, iounit)
Print information on grids to output.
Definition realspace_grid_types.F:579
realspace_grid_types::rs_grid_create
subroutine, public rs_grid_create(rs, desc)
...
Definition realspace_grid_types.F:478
realspace_grid_types::rs_grid_create_descriptor
subroutine, public rs_grid_create_descriptor(desc, pw_grid, input_settings, border_points)
Determine the setup of real space grids - this is divided up into the creation of a descriptor and th...
Definition realspace_grid_types.F:202
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_array_utils::cp_1d_i_p_type
represent a pointer to a 1d array
Definition cp_array_utils.F:221
cp_array_utils::cp_1d_r_p_type
represent a pointer to a 1d array
Definition cp_array_utils.F:99
cp_array_utils::cp_2d_r_p_type
represent a pointer to a 2d array
Definition cp_array_utils.F:109
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:570
cp_dbcsr_api::dbcsr_p_type
Definition cp_dbcsr_api.F:170
cp_dbcsr_api::dbcsr_type
Definition cp_dbcsr_api.F:174
cp_fm_struct::cp_fm_struct_type
keeps the information about the structure of a full matrix
Definition cp_fm_struct.F:82
cp_fm_types::cp_fm_type
represent a full matrix
Definition cp_fm_types.F:113
cp_log_handling::cp_logger_type
type of a logger, at the moment it contains just a print level starting at which level it should be l...
Definition cp_log_handling.F:140
cp_subsys_types::cp_subsys_type
represents a system: atoms, molecules, their pos,vel,...
Definition cp_subsys_types.F:89
force_env_types::force_env_type
wrapper to abstract the force evaluation of the various methods
Definition force_env_types.F:145
global_types::global_environment_type
contains the initially parsed file and the initial parallel environment
Definition global_types.F:66
input_section_types::section_vals_type
stores the values of a section
Definition input_section_types.F:127
message_passing::mp_request_type
Definition message_passing.F:623
mixed_cdft_types::mixed_cdft_settings_type
Container for constraint settings to check consistency of force_evals.
Definition mixed_cdft_types.F:243
mixed_cdft_types::mixed_cdft_type
Main mixed CDFT control type.
Definition mixed_cdft_types.F:204
mixed_environment_types::mixed_environment_type
Definition mixed_environment_types.F:64
pw_env_types::pw_env_type
contained for different pw related things
Definition pw_env_types.F:70
pw_grid_types::pw_grid_type
Definition pw_grid_types.F:52
pw_pool_types::pw_pool_p_type
to create arrays of pools
Definition pw_pool_types.F:135
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
qs_cdft_types::cdft_control_type
Definition qs_cdft_types.F:219
qs_environment_types::qs_environment_type
Definition qs_environment_types.F:217
qs_kind_types::qs_kind_type
Provides all information about a quickstep kind.
Definition qs_kind_types.F:171
realspace_grid_types::realspace_grid_desc_p_type
Definition realspace_grid_types.F:158
realspace_grid_types::realspace_grid_input_type
Definition realspace_grid_types.F:80
realspace_grid_types::realspace_grid_type
Definition realspace_grid_types.F:136