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mixed_cdft_utils.F
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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 default_string_length,&
78 dp
79 USE message_passing, ONLY: mp_request_type,&
80 mp_waitall
81 USE mixed_cdft_types, ONLY: mixed_cdft_result_type_release,&
82 mixed_cdft_result_type_set,&
83 mixed_cdft_settings_type,&
84 mixed_cdft_type,&
85 mixed_cdft_work_type_init
86 USE mixed_environment_types, ONLY: get_mixed_env,&
87 mixed_environment_type
88 USE pw_env_methods, ONLY: pw_env_create
89 USE pw_env_types, ONLY: pw_env_get,&
90 pw_env_type
91 USE pw_grid_types, ONLY: halfspace,&
92 pw_grid_type
93 USE pw_grids, ONLY: do_pw_grid_blocked_false,&
94 pw_grid_create,&
95 pw_grid_release
96 USE pw_pool_types, ONLY: pw_pool_create,&
97 pw_pool_p_type,&
98 pw_pool_type
99 USE qs_cdft_types, ONLY: cdft_control_create,&
100 cdft_control_type
101 USE qs_environment_types, ONLY: get_qs_env,&
102 qs_environment_type
103 USE qs_kind_types, ONLY: create_qs_kind_set,&
104 qs_kind_type
105 USE realspace_grid_types, ONLY: realspace_grid_desc_p_type,&
106 realspace_grid_input_type,&
107 realspace_grid_type,&
108 rs_grid_create,&
109 rs_grid_create_descriptor,&
110 rs_grid_print
111#include "./base/base_uses.f90"
112
113 IMPLICIT NONE
114 PRIVATE
115
116 ! Public subroutines
117
118 PUBLIC :: mixed_cdft_parse_settings, mixed_cdft_transfer_settings, &
119 mixed_cdft_init_structures, mixed_cdft_redistribute_arrays, &
120 mixed_cdft_print_couplings, map_permutation_to_states, hfun_zero, &
121 mixed_cdft_release_work, mixed_cdft_read_block_diag, &
122 mixed_cdft_get_blocks, mixed_cdft_diagonalize_blocks, &
123 mixed_cdft_assemble_block_diag
124
125 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'mixed_cdft_utils'
126
127CONTAINS
128
129! **************************************************************************************************
130!> \brief Parse settings for mixed cdft calculation and check their consistency
131!> \param force_env the force_env that holds the CDFT mixed_env
132!> \param mixed_env the mixed_env that holds the CDFT states
133!> \param mixed_cdft control section for mixed CDFT
134!> \param settings container for settings related to the mixed CDFT calculation
135!> \param natom the total number of atoms
136!> \par History
137!> 01.2017 created [Nico Holmberg]
138! **************************************************************************************************
139 SUBROUTINE mixed_cdft_parse_settings(force_env, mixed_env, mixed_cdft, &
140 settings, natom)
141 TYPE(force_env_type), POINTER :: force_env
142 TYPE(mixed_environment_type), POINTER :: mixed_env
143 TYPE(mixed_cdft_type), POINTER :: mixed_cdft
144 TYPE(mixed_cdft_settings_type) :: settings
145 INTEGER :: natom
146
147 INTEGER :: i, iatom, iforce_eval, igroup, &
148 nforce_eval, nkinds
149 INTEGER, ALLOCATABLE, DIMENSION(:, :) :: constraint_type
150 INTEGER, ALLOCATABLE, DIMENSION(:, :, :) :: array_sizes
151 LOGICAL :: is_match
152 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
153 TYPE(cdft_control_type), POINTER :: cdft_control
154 TYPE(cp_1d_i_p_type), ALLOCATABLE, DIMENSION(:, :) :: atoms
155 TYPE(cp_1d_r_p_type), ALLOCATABLE, DIMENSION(:, :) :: coeff
156 TYPE(dft_control_type), POINTER :: dft_control
157 TYPE(force_env_type), POINTER :: force_env_qs
158 TYPE(pw_env_type), POINTER :: pw_env
159 TYPE(pw_pool_type), POINTER :: auxbas_pw_pool
160 TYPE(qs_environment_type), POINTER :: qs_env
161
162 NULLIFY (dft_control, qs_env, pw_env, auxbas_pw_pool, force_env_qs, &
163 cdft_control)
164 ! Allocate storage for temporaries used for checking settings consistency
165 settings%max_nkinds = 30
166 nforce_eval = SIZE(force_env%sub_force_env)
167 ALLOCATE (settings%grid_span(nforce_eval))
168 ALLOCATE (settings%npts(3, nforce_eval))
169 ALLOCATE (settings%cutoff(nforce_eval))
170 ALLOCATE (settings%rel_cutoff(nforce_eval))
171 ALLOCATE (settings%spherical(nforce_eval))
172 ALLOCATE (settings%rs_dims(2, nforce_eval))
173 ALLOCATE (settings%odd(nforce_eval))
174 ALLOCATE (settings%atoms(natom, nforce_eval))
175 IF (mixed_cdft%run_type == mixed_cdft_parallel) THEN
176 ALLOCATE (settings%coeffs(natom, nforce_eval))
177 settings%coeffs = 0.0_dp
178 END IF
179 ! Some of the checked settings are only defined for certain types of constraints
180 ! We nonetheless use arrays that are large enough to contain settings for all constraints
181 ! This is not completely optimal...
182 ALLOCATE (settings%si(6, nforce_eval))
183 ALLOCATE (settings%sb(8, nforce_eval))
184 ALLOCATE (settings%sr(5, nforce_eval))
185 ALLOCATE (settings%cutoffs(settings%max_nkinds, nforce_eval))
186 ALLOCATE (settings%radii(settings%max_nkinds, nforce_eval))
187 settings%grid_span = 0
188 settings%npts = 0
189 settings%cutoff = 0.0_dp
190 settings%rel_cutoff = 0.0_dp
191 settings%spherical = 0
192 settings%is_spherical = .false.
193 settings%rs_dims = 0
194 settings%odd = 0
195 settings%is_odd = .false.
196 settings%atoms = 0
197 settings%si = 0
198 settings%sr = 0.0_dp
199 settings%sb = .false.
200 settings%cutoffs = 0.0_dp
201 settings%radii = 0.0_dp
202 ! Get information from the sub_force_envs
203 DO iforce_eval = 1, nforce_eval
204 IF (.NOT. ASSOCIATED(force_env%sub_force_env(iforce_eval)%force_env)) cycle
205 force_env_qs => force_env%sub_force_env(iforce_eval)%force_env
206 IF (mixed_env%do_mixed_qmmm_cdft) THEN
207 qs_env => force_env_qs%qmmm_env%qs_env
208 ELSE
209 CALL force_env_get(force_env_qs, qs_env=qs_env)
210 END IF
211 CALL get_qs_env(qs_env, pw_env=pw_env, dft_control=dft_control)
212 IF (.NOT. dft_control%qs_control%cdft) &
213 CALL cp_abort(__location__, &
214 "A mixed CDFT simulation with multiple force_evals was requested, "// &
215 "but CDFT constraints were not active in the QS section of all force_evals!")
216 cdft_control => dft_control%qs_control%cdft_control
217 CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool)
218 settings%bo = auxbas_pw_pool%pw_grid%bounds_local
219 ! Only the rank 0 process collects info about pw_grid and CDFT
220 IF (force_env_qs%para_env%is_source()) THEN
221 ! Grid settings
222 settings%grid_span(iforce_eval) = auxbas_pw_pool%pw_grid%grid_span
223 settings%npts(:, iforce_eval) = auxbas_pw_pool%pw_grid%npts
224 settings%cutoff(iforce_eval) = auxbas_pw_pool%pw_grid%cutoff
225 settings%rel_cutoff(iforce_eval) = dft_control%qs_control%relative_cutoff
226 IF (auxbas_pw_pool%pw_grid%spherical) settings%spherical(iforce_eval) = 1
227 settings%rs_dims(:, iforce_eval) = auxbas_pw_pool%pw_grid%para%group%num_pe_cart
228 IF (auxbas_pw_pool%pw_grid%grid_span == halfspace) settings%odd(iforce_eval) = 1
229 ! Becke constraint atoms/coeffs
230 IF (cdft_control%natoms .GT. SIZE(settings%atoms, 1)) &
231 CALL cp_abort(__location__, &
232 "More CDFT constraint atoms than defined in mixed section. "// &
233 "Use default values for MIXED\MAPPING.")
234 settings%atoms(1:cdft_control%natoms, iforce_eval) = cdft_control%atoms
235 IF (mixed_cdft%run_type == mixed_cdft_parallel) &
236 settings%coeffs(1:cdft_control%natoms, iforce_eval) = cdft_control%group(1)%coeff
237 ! Integer type settings
238 IF (cdft_control%type == outer_scf_becke_constraint) THEN
239 settings%si(1, iforce_eval) = cdft_control%becke_control%cutoff_type
240 settings%si(2, iforce_eval) = cdft_control%becke_control%cavity_shape
241 END IF
242 settings%si(3, iforce_eval) = dft_control%multiplicity
243 settings%si(4, iforce_eval) = SIZE(cdft_control%group)
244 settings%si(5, iforce_eval) = cdft_control%type
245 IF (cdft_control%type == outer_scf_hirshfeld_constraint) THEN
246 settings%si(6, iforce_eval) = cdft_control%hirshfeld_control%shape_function
247 settings%si(6, iforce_eval) = cdft_control%hirshfeld_control%gaussian_shape
248 END IF
249 ! Logicals
250 IF (cdft_control%type == outer_scf_becke_constraint) THEN
251 settings%sb(1, iforce_eval) = cdft_control%becke_control%cavity_confine
252 settings%sb(2, iforce_eval) = cdft_control%becke_control%should_skip
253 settings%sb(3, iforce_eval) = cdft_control%becke_control%print_cavity
254 settings%sb(4, iforce_eval) = cdft_control%becke_control%in_memory
255 settings%sb(5, iforce_eval) = cdft_control%becke_control%adjust
256 settings%sb(8, iforce_eval) = cdft_control%becke_control%use_bohr
257 END IF
258 IF (cdft_control%type == outer_scf_hirshfeld_constraint) THEN
259 settings%sb(8, iforce_eval) = cdft_control%hirshfeld_control%use_bohr
260 END IF
261 settings%sb(6, iforce_eval) = cdft_control%atomic_charges
262 settings%sb(7, iforce_eval) = qs_env%has_unit_metric
263 ! Reals
264 IF (cdft_control%type == outer_scf_becke_constraint) THEN
265 settings%sr(1, iforce_eval) = cdft_control%becke_control%rcavity
266 settings%sr(2, iforce_eval) = cdft_control%becke_control%rglobal
267 settings%sr(3, iforce_eval) = cdft_control%becke_control%eps_cavity
268 END IF
269 IF (cdft_control%type == outer_scf_hirshfeld_constraint) THEN
270 settings%sr(2, iforce_eval) = cdft_control%hirshfeld_control%radius
271 END IF
272 settings%sr(4, iforce_eval) = dft_control%qs_control%eps_rho_rspace
273 settings%sr(5, iforce_eval) = pw_env%cube_info(pw_env%auxbas_grid)%max_rad_ga
274 IF (cdft_control%type == outer_scf_becke_constraint) THEN
275 IF (cdft_control%becke_control%cutoff_type == becke_cutoff_element) THEN
276 nkinds = SIZE(cdft_control%becke_control%cutoffs_tmp)
277 IF (nkinds .GT. settings%max_nkinds) &
278 CALL cp_abort(__location__, &
279 "More than "//trim(cp_to_string(settings%max_nkinds))// &
280 " unique elements were defined in BECKE_CONSTRAINT\ELEMENT_CUTOFF. Are you sure"// &
281 " your input is correct? If yes, please increase max_nkinds and recompile.")
282 settings%cutoffs(1:nkinds, iforce_eval) = cdft_control%becke_control%cutoffs_tmp(:)
283 END IF
284 IF (cdft_control%becke_control%adjust) THEN
285 CALL get_qs_env(qs_env, atomic_kind_set=atomic_kind_set)
286 IF (.NOT. SIZE(atomic_kind_set) == SIZE(cdft_control%becke_control%radii_tmp)) &
287 CALL cp_abort(__location__, &
288 "Length of keyword BECKE_CONSTRAINT\ATOMIC_RADII does not "// &
289 "match number of atomic kinds in the input coordinate file.")
290 nkinds = SIZE(cdft_control%becke_control%radii_tmp)
291 IF (nkinds .GT. settings%max_nkinds) &
292 CALL cp_abort(__location__, &
293 "More than "//trim(cp_to_string(settings%max_nkinds))// &
294 " unique elements were defined in BECKE_CONSTRAINT\ATOMIC_RADII. Are you sure"// &
295 " your input is correct? If yes, please increase max_nkinds and recompile.")
296 settings%radii(1:nkinds, iforce_eval) = cdft_control%becke_control%radii_tmp(:)
297 END IF
298 END IF
299 IF (cdft_control%type == outer_scf_hirshfeld_constraint) THEN
300 IF (ASSOCIATED(cdft_control%hirshfeld_control%radii)) THEN
301 CALL get_qs_env(qs_env, atomic_kind_set=atomic_kind_set)
302 IF (.NOT. SIZE(atomic_kind_set) == SIZE(cdft_control%hirshfeld_control%radii)) &
303 CALL cp_abort(__location__, &
304 "Length of keyword HIRSHFELD_CONSTRAINT&RADII does not "// &
305 "match number of atomic kinds in the input coordinate file.")
306 nkinds = SIZE(cdft_control%hirshfeld_control%radii)
307 IF (nkinds .GT. settings%max_nkinds) &
308 CALL cp_abort(__location__, &
309 "More than "//trim(cp_to_string(settings%max_nkinds))// &
310 " unique elements were defined in HIRSHFELD_CONSTRAINT&RADII. Are you sure"// &
311 " your input is correct? If yes, please increase max_nkinds and recompile.")
312 settings%radii(1:nkinds, iforce_eval) = cdft_control%hirshfeld_control%radii(:)
313 END IF
314 END IF
315 END IF
316 END DO
317 ! Make sure the grids are consistent
318 CALL force_env%para_env%sum(settings%grid_span)
319 CALL force_env%para_env%sum(settings%npts)
320 CALL force_env%para_env%sum(settings%cutoff)
321 CALL force_env%para_env%sum(settings%rel_cutoff)
322 CALL force_env%para_env%sum(settings%spherical)
323 CALL force_env%para_env%sum(settings%rs_dims)
324 CALL force_env%para_env%sum(settings%odd)
325 is_match = .true.
326 DO iforce_eval = 2, nforce_eval
327 is_match = is_match .AND. (settings%grid_span(1) == settings%grid_span(iforce_eval))
328 is_match = is_match .AND. (settings%npts(1, 1) == settings%npts(1, iforce_eval))
329 is_match = is_match .AND. (settings%cutoff(1) == settings%cutoff(iforce_eval))
330 is_match = is_match .AND. (settings%rel_cutoff(1) == settings%rel_cutoff(iforce_eval))
331 is_match = is_match .AND. (settings%spherical(1) == settings%spherical(iforce_eval))
332 is_match = is_match .AND. (settings%rs_dims(1, 1) == settings%rs_dims(1, iforce_eval))
333 is_match = is_match .AND. (settings%rs_dims(2, 1) == settings%rs_dims(2, iforce_eval))
334 is_match = is_match .AND. (settings%odd(1) == settings%odd(iforce_eval))
335 END DO
336 IF (.NOT. is_match) &
337 CALL cp_abort(__location__, &
338 "Mismatch detected in the &MGRID settings of the CDFT force_evals.")
339 IF (settings%spherical(1) == 1) settings%is_spherical = .true.
340 IF (settings%odd(1) == 1) settings%is_odd = .true.
341 ! Make sure CDFT settings are consistent
342 CALL force_env%para_env%sum(settings%atoms)
343 IF (mixed_cdft%run_type == mixed_cdft_parallel) &
344 CALL force_env%para_env%sum(settings%coeffs)
345 settings%ncdft = 0
346 DO i = 1, SIZE(settings%atoms, 1)
347 DO iforce_eval = 2, nforce_eval
348 IF (mixed_cdft%run_type == mixed_cdft_parallel) THEN
349 IF (settings%atoms(i, 1) /= settings%atoms(i, iforce_eval)) is_match = .false.
350 IF (settings%coeffs(i, 1) /= settings%coeffs(i, iforce_eval)) is_match = .false.
351 END IF
352 END DO
353 IF (settings%atoms(i, 1) /= 0) settings%ncdft = settings%ncdft + 1
354 END DO
355 IF (.NOT. is_match .AND. mixed_cdft%run_type == mixed_cdft_parallel) &
356 CALL cp_abort(__location__, &
357 "Mismatch detected in the &CDFT section of the CDFT force_evals. "// &
358 "Parallel mode mixed CDFT requires identical constraint definitions in both CDFT states. "// &
359 "Switch to serial mode or disable keyword PARALLEL_BUILD if you "// &
360 "want to use nonidentical constraint definitions.")
361 CALL force_env%para_env%sum(settings%si)
362 CALL force_env%para_env%sum(settings%sr)
363 DO i = 1, SIZE(settings%sb, 1)
364 CALL force_env%para_env%sum(settings%sb(i, 1))
365 DO iforce_eval = 2, nforce_eval
366 CALL force_env%para_env%sum(settings%sb(i, iforce_eval))
367 IF (settings%sb(i, 1) .NEQV. settings%sb(i, iforce_eval)) is_match = .false.
368 END DO
369 END DO
370 DO i = 1, SIZE(settings%si, 1)
371 DO iforce_eval = 2, nforce_eval
372 IF (settings%si(i, 1) /= settings%si(i, iforce_eval)) is_match = .false.
373 END DO
374 END DO
375 DO i = 1, SIZE(settings%sr, 1)
376 DO iforce_eval = 2, nforce_eval
377 IF (settings%sr(i, 1) /= settings%sr(i, iforce_eval)) is_match = .false.
378 END DO
379 END DO
380 IF (.NOT. is_match) &
381 CALL cp_abort(__location__, &
382 "Mismatch detected in the &CDFT settings of the CDFT force_evals.")
383 ! Some CDFT features are currently disabled for mixed calculations: check that these features were not requested
384 IF (mixed_cdft%dlb .AND. .NOT. settings%sb(1, 1)) &
385 CALL cp_abort(__location__, &
386 "Parallel mode mixed CDFT load balancing requires Gaussian cavity confinement.")
387 ! Check for identical constraints in case of run type serial/parallel_nobuild
388 IF (mixed_cdft%run_type /= mixed_cdft_parallel) THEN
389 ! Get array sizes
390 ALLOCATE (array_sizes(nforce_eval, settings%si(4, 1), 2))
391 array_sizes(:, :, :) = 0
392 DO iforce_eval = 1, nforce_eval
393 IF (.NOT. ASSOCIATED(force_env%sub_force_env(iforce_eval)%force_env)) cycle
394 force_env_qs => force_env%sub_force_env(iforce_eval)%force_env
395 IF (mixed_env%do_mixed_qmmm_cdft) THEN
396 qs_env => force_env_qs%qmmm_env%qs_env
397 ELSE
398 CALL force_env_get(force_env_qs, qs_env=qs_env)
399 END IF
400 CALL get_qs_env(qs_env, dft_control=dft_control)
401 cdft_control => dft_control%qs_control%cdft_control
402 IF (force_env_qs%para_env%is_source()) THEN
403 DO igroup = 1, SIZE(cdft_control%group)
404 array_sizes(iforce_eval, igroup, 1) = SIZE(cdft_control%group(igroup)%atoms)
405 array_sizes(iforce_eval, igroup, 2) = SIZE(cdft_control%group(igroup)%coeff)
406 END DO
407 END IF
408 END DO
409 ! Sum up array sizes and check consistency
410 CALL force_env%para_env%sum(array_sizes)
411 IF (any(array_sizes(:, :, 1) /= array_sizes(1, 1, 1)) .OR. &
412 any(array_sizes(:, :, 2) /= array_sizes(1, 1, 2))) &
413 mixed_cdft%identical_constraints = .false.
414 ! Check constraint definitions
415 IF (mixed_cdft%identical_constraints) THEN
416 ! Prepare temporary storage
417 ALLOCATE (atoms(nforce_eval, settings%si(4, 1)))
418 ALLOCATE (coeff(nforce_eval, settings%si(4, 1)))
419 ALLOCATE (constraint_type(nforce_eval, settings%si(4, 1)))
420 constraint_type(:, :) = 0
421 DO iforce_eval = 1, nforce_eval
422 DO i = 1, settings%si(4, 1)
423 NULLIFY (atoms(iforce_eval, i)%array)
424 NULLIFY (coeff(iforce_eval, i)%array)
425 ALLOCATE (atoms(iforce_eval, i)%array(array_sizes(iforce_eval, i, 1)))
426 ALLOCATE (coeff(iforce_eval, i)%array(array_sizes(iforce_eval, i, 1)))
427 atoms(iforce_eval, i)%array(:) = 0
428 coeff(iforce_eval, i)%array(:) = 0
429 END DO
430 ! Get constraint definitions
431 IF (.NOT. ASSOCIATED(force_env%sub_force_env(iforce_eval)%force_env)) cycle
432 force_env_qs => force_env%sub_force_env(iforce_eval)%force_env
433 IF (mixed_env%do_mixed_qmmm_cdft) THEN
434 qs_env => force_env_qs%qmmm_env%qs_env
435 ELSE
436 CALL force_env_get(force_env_qs, qs_env=qs_env)
437 END IF
438 CALL get_qs_env(qs_env, dft_control=dft_control)
439 cdft_control => dft_control%qs_control%cdft_control
440 IF (force_env_qs%para_env%is_source()) THEN
441 DO i = 1, settings%si(4, 1)
442 atoms(iforce_eval, i)%array(:) = cdft_control%group(i)%atoms
443 coeff(iforce_eval, i)%array(:) = cdft_control%group(i)%coeff
444 constraint_type(iforce_eval, i) = cdft_control%group(i)%constraint_type
445 END DO
446 END IF
447 END DO
448 ! Sum up constraint definitions and check consistency
449 DO i = 1, settings%si(4, 1)
450 DO iforce_eval = 1, nforce_eval
451 CALL force_env%para_env%sum(atoms(iforce_eval, i)%array)
452 CALL force_env%para_env%sum(coeff(iforce_eval, i)%array)
453 CALL force_env%para_env%sum(constraint_type(iforce_eval, i))
454 END DO
455 DO iforce_eval = 2, nforce_eval
456 DO iatom = 1, SIZE(atoms(1, i)%array)
457 IF (atoms(1, i)%array(iatom) /= atoms(iforce_eval, i)%array(iatom)) &
458 mixed_cdft%identical_constraints = .false.
459 IF (coeff(1, i)%array(iatom) /= coeff(iforce_eval, i)%array(iatom)) &
460 mixed_cdft%identical_constraints = .false.
461 IF (.NOT. mixed_cdft%identical_constraints) EXIT
462 END DO
463 IF (constraint_type(1, i) /= constraint_type(iforce_eval, i)) &
464 mixed_cdft%identical_constraints = .false.
465 IF (.NOT. mixed_cdft%identical_constraints) EXIT
466 END DO
467 IF (.NOT. mixed_cdft%identical_constraints) EXIT
468 END DO
469 ! Deallocate temporary storage
470 DO iforce_eval = 1, nforce_eval
471 DO i = 1, settings%si(4, 1)
472 DEALLOCATE (atoms(iforce_eval, i)%array)
473 DEALLOCATE (coeff(iforce_eval, i)%array)
474 END DO
475 END DO
476 DEALLOCATE (atoms)
477 DEALLOCATE (coeff)
478 DEALLOCATE (constraint_type)
479 END IF
480 DEALLOCATE (array_sizes)
481 END IF
482 ! Deallocate some arrays that are no longer needed
483 IF (mixed_cdft%identical_constraints .AND. mixed_cdft%run_type /= mixed_cdft_parallel_nobuild) THEN
484 DO iforce_eval = 1, nforce_eval
485 IF (.NOT. ASSOCIATED(force_env%sub_force_env(iforce_eval)%force_env)) cycle
486 force_env_qs => force_env%sub_force_env(iforce_eval)%force_env
487 IF (mixed_env%do_mixed_qmmm_cdft) THEN
488 qs_env => force_env_qs%qmmm_env%qs_env
489 ELSE
490 CALL force_env_get(force_env_qs, qs_env=qs_env)
491 END IF
492 CALL get_qs_env(qs_env, dft_control=dft_control)
493 cdft_control => dft_control%qs_control%cdft_control
494 IF (mixed_cdft%run_type == mixed_cdft_parallel) THEN
495 IF (.NOT. dft_control%qs_control%gapw) THEN
496 DO i = 1, SIZE(cdft_control%group)
497 DEALLOCATE (cdft_control%group(i)%coeff)
498 DEALLOCATE (cdft_control%group(i)%atoms)
499 END DO
500 IF (.NOT. cdft_control%atomic_charges) DEALLOCATE (cdft_control%atoms)
501 END IF
502 ELSE IF (mixed_cdft%run_type == mixed_cdft_serial) THEN
503 IF (iforce_eval == 1) cycle
504 DO igroup = 1, SIZE(cdft_control%group)
505 IF (.NOT. dft_control%qs_control%gapw) THEN
506 DEALLOCATE (cdft_control%group(igroup)%coeff)
507 DEALLOCATE (cdft_control%group(igroup)%atoms)
508 END IF
509 END DO
510 IF (cdft_control%type == outer_scf_becke_constraint) THEN
511 IF (.NOT. cdft_control%atomic_charges) DEALLOCATE (cdft_control%atoms)
512 IF (cdft_control%becke_control%cavity_confine) &
513 CALL release_hirshfeld_type(cdft_control%becke_control%cavity_env)
514 IF (cdft_control%becke_control%cutoff_type == becke_cutoff_element) &
515 DEALLOCATE (cdft_control%becke_control%cutoffs_tmp)
516 IF (cdft_control%becke_control%adjust) &
517 DEALLOCATE (cdft_control%becke_control%radii_tmp)
518 END IF
519 END IF
520 END DO
521 END IF
522
523 END SUBROUTINE mixed_cdft_parse_settings
524
525! **************************************************************************************************
526!> \brief Transfer settings to mixed_cdft
527!> \param force_env the force_env that holds the CDFT states
528!> \param mixed_cdft the control section for mixed CDFT calculations
529!> \param settings container for settings related to the mixed CDFT calculation
530!> \par History
531!> 01.2017 created [Nico Holmberg]
532! **************************************************************************************************
533 SUBROUTINE mixed_cdft_transfer_settings(force_env, mixed_cdft, settings)
534 TYPE(force_env_type), POINTER :: force_env
535 TYPE(mixed_cdft_type), POINTER :: mixed_cdft
536 TYPE(mixed_cdft_settings_type) :: settings
537
538 INTEGER :: i, nkinds
539 LOGICAL :: is_match
540 TYPE(cdft_control_type), POINTER :: cdft_control
541
542 NULLIFY (cdft_control)
543 is_match = .true.
544 ! Transfer global settings
545 mixed_cdft%multiplicity = settings%si(3, 1)
546 mixed_cdft%has_unit_metric = settings%sb(7, 1)
547 mixed_cdft%eps_rho_rspace = settings%sr(4, 1)
548 mixed_cdft%nconstraint = settings%si(4, 1)
549 settings%radius = settings%sr(5, 1)
550 ! Transfer settings only needed if the constraint should be built in parallel
551 IF (mixed_cdft%run_type == mixed_cdft_parallel) THEN
552 IF (settings%sb(6, 1)) &
553 CALL cp_abort(__location__, &
554 "Calculation of atomic Becke charges not supported with parallel mode mixed CDFT")
555 IF (mixed_cdft%nconstraint /= 1) &
556 CALL cp_abort(__location__, &
557 "Parallel mode mixed CDFT does not yet support multiple constraints.")
558
559 IF (settings%si(5, 1) /= outer_scf_becke_constraint) &
560 CALL cp_abort(__location__, &
561 "Parallel mode mixed CDFT does not support Hirshfeld constraints.")
562
563 ALLOCATE (mixed_cdft%cdft_control)
564 CALL cdft_control_create(mixed_cdft%cdft_control)
565 cdft_control => mixed_cdft%cdft_control
566 ALLOCATE (cdft_control%atoms(settings%ncdft))
567 cdft_control%atoms = settings%atoms(1:settings%ncdft, 1)
568 ALLOCATE (cdft_control%group(1))
569 ALLOCATE (cdft_control%group(1)%atoms(settings%ncdft))
570 ALLOCATE (cdft_control%group(1)%coeff(settings%ncdft))
571 NULLIFY (cdft_control%group(1)%weight)
572 NULLIFY (cdft_control%group(1)%gradients)
573 NULLIFY (cdft_control%group(1)%integrated)
574 cdft_control%group(1)%atoms = cdft_control%atoms
575 cdft_control%group(1)%coeff = settings%coeffs(1:settings%ncdft, 1)
576 cdft_control%natoms = settings%ncdft
577 cdft_control%atomic_charges = settings%sb(6, 1)
578 cdft_control%becke_control%cutoff_type = settings%si(1, 1)
579 cdft_control%becke_control%cavity_confine = settings%sb(1, 1)
580 cdft_control%becke_control%should_skip = settings%sb(2, 1)
581 cdft_control%becke_control%print_cavity = settings%sb(3, 1)
582 cdft_control%becke_control%in_memory = settings%sb(4, 1)
583 cdft_control%becke_control%adjust = settings%sb(5, 1)
584 cdft_control%becke_control%cavity_shape = settings%si(2, 1)
585 cdft_control%becke_control%use_bohr = settings%sb(8, 1)
586 cdft_control%becke_control%rcavity = settings%sr(1, 1)
587 cdft_control%becke_control%rglobal = settings%sr(2, 1)
588 cdft_control%becke_control%eps_cavity = settings%sr(3, 1)
589 nkinds = 0
590 IF (cdft_control%becke_control%cutoff_type == becke_cutoff_element) THEN
591 CALL force_env%para_env%sum(settings%cutoffs)
592 DO i = 1, SIZE(settings%cutoffs, 1)
593 IF (settings%cutoffs(i, 1) /= settings%cutoffs(i, 2)) is_match = .false.
594 IF (settings%cutoffs(i, 1) /= 0.0_dp) nkinds = nkinds + 1
595 END DO
596 IF (.NOT. is_match) &
597 CALL cp_abort(__location__, &
598 "Mismatch detected in the &BECKE_CONSTRAINT "// &
599 "&ELEMENT_CUTOFF settings of the two force_evals.")
600 ALLOCATE (cdft_control%becke_control%cutoffs_tmp(nkinds))
601 cdft_control%becke_control%cutoffs_tmp = settings%cutoffs(1:nkinds, 1)
602 END IF
603 nkinds = 0
604 IF (cdft_control%becke_control%adjust) THEN
605 CALL force_env%para_env%sum(settings%radii)
606 DO i = 1, SIZE(settings%radii, 1)
607 IF (settings%radii(i, 1) /= settings%radii(i, 2)) is_match = .false.
608 IF (settings%radii(i, 1) /= 0.0_dp) nkinds = nkinds + 1
609 END DO
610 IF (.NOT. is_match) &
611 CALL cp_abort(__location__, &
612 "Mismatch detected in the &BECKE_CONSTRAINT "// &
613 "&ATOMIC_RADII settings of the two force_evals.")
614 ALLOCATE (cdft_control%becke_control%radii(nkinds))
615 cdft_control%becke_control%radii = settings%radii(1:nkinds, 1)
616 END IF
617 END IF
618
619 END SUBROUTINE mixed_cdft_transfer_settings
620
621! **************************************************************************************************
622!> \brief Initialize all the structures needed for a mixed CDFT calculation
623!> \param force_env the force_env that holds the CDFT mixed_env
624!> \param force_env_qs the force_env that holds the qs_env, which is CDFT state specific
625!> \param mixed_env the mixed_env that holds the CDFT states
626!> \param mixed_cdft the control section for mixed CDFT calculations
627!> \param settings container for settings related to the mixed CDFT calculation
628!> \par History
629!> 01.2017 created [Nico Holmberg]
630! **************************************************************************************************
631 SUBROUTINE mixed_cdft_init_structures(force_env, force_env_qs, mixed_env, mixed_cdft, settings)
632 TYPE(force_env_type), POINTER :: force_env, force_env_qs
633 TYPE(mixed_environment_type), POINTER :: mixed_env
634 TYPE(mixed_cdft_type), POINTER :: mixed_cdft
635 TYPE(mixed_cdft_settings_type) :: settings
636
637 CHARACTER(len=default_path_length) :: c_val, input_file_path, output_file_path
638 INTEGER :: i, imap, iounit, j, lp, n_force_eval, &
639 ncpu, nforce_eval, ntargets, offset, &
640 unit_nr
641 INTEGER, ALLOCATABLE, DIMENSION(:, :) :: bounds
642 INTEGER, DIMENSION(2, 3) :: bo, bo_mixed
643 INTEGER, DIMENSION(3) :: higher_grid_layout
644 INTEGER, DIMENSION(:), POINTER :: i_force_eval, mixed_rs_dims, recvbuffer, &
645 recvbuffer2, sendbuffer
646 LOGICAL :: is_match
647 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
648 TYPE(cell_type), POINTER :: cell_mix
649 TYPE(cp_logger_type), POINTER :: logger
650 TYPE(cp_subsys_type), POINTER :: subsys_mix
651 TYPE(global_environment_type), POINTER :: globenv
652 TYPE(mp_request_type), DIMENSION(3) :: req
653 TYPE(pw_env_type), POINTER :: pw_env
654 TYPE(pw_grid_type), POINTER :: pw_grid
655 TYPE(pw_pool_p_type), DIMENSION(:), POINTER :: pw_pools
656 TYPE(pw_pool_type), POINTER :: auxbas_pw_pool
657 TYPE(qs_environment_type), POINTER :: qs_env
658 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
659 TYPE(realspace_grid_desc_p_type), DIMENSION(:), &
660 POINTER :: rs_descs
661 TYPE(realspace_grid_input_type) :: input_settings
662 TYPE(realspace_grid_type), DIMENSION(:), POINTER :: rs_grids
663 TYPE(section_vals_type), POINTER :: force_env_section, force_env_sections, kind_section, &
664 print_section, root_section, rs_grid_section, subsys_section
665
666 NULLIFY (cell_mix, subsys_mix, force_env_section, subsys_section, &
667 print_section, root_section, kind_section, force_env_sections, &
668 rs_grid_section, auxbas_pw_pool, pw_env, pw_pools, pw_grid, &
669 sendbuffer, qs_env, mixed_rs_dims, i_force_eval, recvbuffer, &
670 recvbuffer2, globenv, atomic_kind_set, qs_kind_set, rs_descs, &
671 rs_grids)
672
673 logger => cp_get_default_logger()
674 CALL force_env_get(force_env=force_env, force_env_section=force_env_section)
675 print_section => section_vals_get_subs_vals(force_env_section, "MIXED%MIXED_CDFT%PRINT%PROGRAM_RUN_INFO")
676 iounit = cp_print_key_unit_nr(logger, print_section, '', extension='.mixedLog')
677 is_match = .true.
678 nforce_eval = SIZE(force_env%sub_force_env)
679 ncpu = force_env%para_env%num_pe
680 ! Get infos about the mixed subsys
681 IF (.NOT. mixed_env%do_mixed_qmmm_cdft) THEN
682 CALL force_env_get(force_env=force_env, &
683 subsys=subsys_mix)
684 ELSE
685 CALL get_qs_env(force_env_qs%qmmm_env%qs_env, &
686 cp_subsys=subsys_mix)
687 END IF
688 ! Init structures only needed when the CDFT states are treated in parallel
689 IF (mixed_cdft%run_type == mixed_cdft_parallel) THEN
690 ! Start building the mixed auxbas_pw_pool
691 CALL pw_env_create(mixed_cdft%pw_env)
692 ! Decide what kind of layout to use and setup the grid
693 ! Processor mappings currently supported:
694 ! (2np,1) --> (np,1)
695 ! (nx,2ny) --> (nx,ny)
696 ! (nx,ny) --> (nx*ny/2,1) (required when xc_smooth is in use and with intermediate proc counts)
697 !
698 ! For cases 2 and 3, dlb redistributes YZ slices from overloaded processors to underloaded processors
699 ! For case 1, XZ slices are redistributed
700 ! TODO: Unify mappings. Now we essentially have separate code for cases 1-2 and 3.
701 ! This leads to very messy code especially with dlb turned on...
702 ! In terms of memory usage, it would be beneficial to replace case 1 with 3
703 ! and implement a similar arbitrary mapping to replace case 2
704
705 mixed_cdft%is_pencil = .false. ! Flag to control the first two mappings
706 mixed_cdft%is_special = .false. ! Flag to control the last mapping
707 ! With xc smoothing, the grid is always (ncpu/2,1) distributed
708 ! and correct behavior cannot be guaranteed for ncpu/2 > nx, so we abort...
709 IF (ncpu/2 .GT. settings%npts(1, 1)) &
710 cpabort("ncpu/2 => nx: decrease ncpu or disable xc_smoothing")
711 !
712 ALLOCATE (mixed_rs_dims(2))
713 IF (settings%rs_dims(2, 1) /= 1) mixed_cdft%is_pencil = .true.
714 IF (.NOT. mixed_cdft%is_pencil .AND. ncpu .GT. settings%npts(1, 1)) mixed_cdft%is_special = .true.
715 IF (mixed_cdft%is_special) THEN
716 mixed_rs_dims = (/-1, -1/)
717 ELSE IF (mixed_cdft%is_pencil) THEN
718 mixed_rs_dims = (/settings%rs_dims(1, 1), 2*settings%rs_dims(2, 1)/)
719 ELSE
720 mixed_rs_dims = (/2*settings%rs_dims(1, 1), 1/)
721 END IF
722 IF (.NOT. mixed_env%do_mixed_qmmm_cdft) THEN
723 CALL force_env_get(force_env=force_env, &
724 cell=cell_mix)
725 ELSE
726 CALL get_qs_env(force_env_qs%qmmm_env%qs_env, &
727 cell=cell_mix)
728 END IF
729 CALL pw_grid_create(pw_grid, force_env%para_env, cell_mix%hmat, grid_span=settings%grid_span(1), &
730 npts=settings%npts(:, 1), cutoff=settings%cutoff(1), &
731 spherical=settings%is_spherical, odd=settings%is_odd, &
732 fft_usage=.true., ncommensurate=0, icommensurate=1, &
733 blocked=do_pw_grid_blocked_false, rs_dims=mixed_rs_dims, &
734 iounit=iounit)
735 ! Check if the layout was successfully created
736 IF (mixed_cdft%is_special) THEN
737 IF (.NOT. pw_grid%para%group%num_pe_cart(2) /= 1) is_match = .false.
738 ELSE IF (mixed_cdft%is_pencil) THEN
739 IF (.NOT. pw_grid%para%group%num_pe_cart(1) == mixed_rs_dims(1)) is_match = .false.
740 ELSE
741 IF (.NOT. pw_grid%para%group%num_pe_cart(2) == 1) is_match = .false.
742 END IF
743 IF (.NOT. is_match) &
744 CALL cp_abort(__location__, &
745 "Unable to create a suitable grid distribution "// &
746 "for mixed CDFT calculations. Try decreasing the total number "// &
747 "of processors or disabling xc_smoothing.")
748 DEALLOCATE (mixed_rs_dims)
749 ! Create the pool
750 bo_mixed = pw_grid%bounds_local
751 ALLOCATE (pw_pools(1))
752 NULLIFY (pw_pools(1)%pool)
753 CALL pw_pool_create(pw_pools(1)%pool, pw_grid=pw_grid)
754 ! Initialize Gaussian cavity confinement
755 IF (mixed_cdft%cdft_control%becke_control%cavity_confine) THEN
756 CALL create_hirshfeld_type(mixed_cdft%cdft_control%becke_control%cavity_env)
757 CALL set_hirshfeld_info(mixed_cdft%cdft_control%becke_control%cavity_env, &
758 shape_function_type=shape_function_gaussian, iterative=.false., &
759 radius_type=mixed_cdft%cdft_control%becke_control%cavity_shape, &
760 use_bohr=mixed_cdft%cdft_control%becke_control%use_bohr)
761 END IF
762 ! Gaussian confinement/wavefunction overlap method needs qs_kind_set
763 ! Gaussian cavity confinement also needs the auxbas_rs_grid
764 IF (mixed_cdft%cdft_control%becke_control%cavity_confine .OR. &
765 mixed_cdft%wfn_overlap_method) THEN
766 print_section => section_vals_get_subs_vals(force_env_section, &
767 "PRINT%GRID_INFORMATION")
768 ALLOCATE (mixed_cdft%pw_env%gridlevel_info)
769 CALL init_gaussian_gridlevel(mixed_cdft%pw_env%gridlevel_info, &
770 ngrid_levels=1, cutoff=settings%cutoff, &
771 rel_cutoff=settings%rel_cutoff(1), &
772 print_section=print_section)
773 ALLOCATE (rs_descs(1))
774 ALLOCATE (rs_grids(1))
775 ALLOCATE (mixed_cdft%pw_env%cube_info(1))
776 higher_grid_layout = (/-1, -1, -1/)
777 CALL init_d3_poly_module()
778 CALL init_cube_info(mixed_cdft%pw_env%cube_info(1), &
779 pw_grid%dr(:), pw_grid%dh(:, :), &
780 pw_grid%dh_inv(:, :), &
781 pw_grid%orthorhombic, settings%radius)
782 NULLIFY (root_section, force_env_section, force_env_sections, rs_grid_section)
783 CALL force_env_get(force_env, root_section=root_section)
784 force_env_sections => section_vals_get_subs_vals(root_section, "FORCE_EVAL")
785 CALL multiple_fe_list(force_env_sections, root_section, i_force_eval, n_force_eval)
786 CALL section_vals_duplicate(force_env_sections, force_env_section, &
787 i_force_eval(2), i_force_eval(2))
788 rs_grid_section => section_vals_get_subs_vals(force_env_section, "DFT%MGRID%RS_GRID")
789 CALL init_input_type(input_settings, &
790 nsmax=2*max(1, return_cube_max_iradius(mixed_cdft%pw_env%cube_info(1))) + 1, &
791 rs_grid_section=rs_grid_section, ilevel=1, &
792 higher_grid_layout=higher_grid_layout)
793 NULLIFY (rs_descs(1)%rs_desc)
794 CALL rs_grid_create_descriptor(rs_descs(1)%rs_desc, pw_grid, input_settings)
795 IF (rs_descs(1)%rs_desc%distributed) higher_grid_layout = rs_descs(1)%rs_desc%group_dim
796 CALL rs_grid_create(rs_grids(1), rs_descs(1)%rs_desc)
797 CALL rs_grid_print(rs_grids(1), iounit)
798 mixed_cdft%pw_env%rs_descs => rs_descs
799 mixed_cdft%pw_env%rs_grids => rs_grids
800 ! qs_kind_set
801 subsys_section => section_vals_get_subs_vals(force_env_sections, "SUBSYS", &
802 i_rep_section=i_force_eval(1))
803 kind_section => section_vals_get_subs_vals(subsys_section, "KIND")
804 NULLIFY (qs_kind_set)
805 CALL cp_subsys_get(subsys_mix, atomic_kind_set=atomic_kind_set)
806 CALL create_qs_kind_set(qs_kind_set, atomic_kind_set, kind_section, &
807 force_env%para_env, force_env_section, silent=.false.)
808 mixed_cdft%qs_kind_set => qs_kind_set
809 DEALLOCATE (i_force_eval)
810 CALL section_vals_release(force_env_section)
811 END IF
812 CALL force_env_get(force_env=force_env, &
813 force_env_section=force_env_section)
814 CALL pw_grid_release(pw_grid)
815 mixed_cdft%pw_env%auxbas_grid = 1
816 NULLIFY (mixed_cdft%pw_env%pw_pools)
817 mixed_cdft%pw_env%pw_pools => pw_pools
818 bo = settings%bo
819 ! Determine which processors need to exchange data when redistributing the weight/gradient
820 IF (.NOT. mixed_cdft%is_special) THEN
821 ALLOCATE (mixed_cdft%dest_list(2))
822 ALLOCATE (mixed_cdft%source_list(2))
823 imap = force_env%para_env%mepos/2
824 mixed_cdft%dest_list = (/imap, imap + force_env%para_env%num_pe/2/)
825 imap = mod(force_env%para_env%mepos, force_env%para_env%num_pe/2) + &
826 modulo(force_env%para_env%mepos, force_env%para_env%num_pe/2)
827 mixed_cdft%source_list = (/imap, imap + 1/)
828 ! Determine bounds of the data that is replicated
829 ALLOCATE (mixed_cdft%recv_bo(4))
830 ALLOCATE (sendbuffer(2), recvbuffer(2), recvbuffer2(2))
831 IF (mixed_cdft%is_pencil) THEN
832 sendbuffer = (/bo_mixed(1, 2), bo_mixed(2, 2)/)
833 ELSE
834 sendbuffer = (/bo_mixed(1, 1), bo_mixed(2, 1)/)
835 END IF
836 ! Communicate bounds in steps
837 CALL force_env%para_env%isend(msgin=sendbuffer, dest=mixed_cdft%dest_list(1), &
838 request=req(1))
839 CALL force_env%para_env%irecv(msgout=recvbuffer, source=mixed_cdft%source_list(1), &
840 request=req(2))
841 CALL force_env%para_env%irecv(msgout=recvbuffer2, source=mixed_cdft%source_list(2), &
842 request=req(3))
843 CALL req(1)%wait()
844 CALL force_env%para_env%isend(msgin=sendbuffer, dest=mixed_cdft%dest_list(2), &
845 request=req(1))
846 CALL mp_waitall(req)
847 mixed_cdft%recv_bo(1:2) = recvbuffer
848 mixed_cdft%recv_bo(3:4) = recvbuffer2
849 DEALLOCATE (sendbuffer, recvbuffer, recvbuffer2)
850 ELSE
851 IF (mixed_env%do_mixed_qmmm_cdft) THEN
852 qs_env => force_env_qs%qmmm_env%qs_env
853 ELSE
854 CALL force_env_get(force_env_qs, qs_env=qs_env)
855 END IF
856 CALL get_qs_env(qs_env, pw_env=pw_env)
857 CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool)
858 ! work out the pw grid points each proc holds in the two (identical) parallel proc groups
859 ! note we only care about the x dir since we assume the y dir is not subdivided
860 ALLOCATE (bounds(0:auxbas_pw_pool%pw_grid%para%group%num_pe - 1, 1:2))
861 DO i = 0, auxbas_pw_pool%pw_grid%para%group%num_pe - 1
862 bounds(i, 1:2) = auxbas_pw_pool%pw_grid%para%bo(1:2, 1, i, 1)
863 bounds(i, 1:2) = bounds(i, 1:2) - auxbas_pw_pool%pw_grid%npts(1)/2 - 1
864 END DO
865 ! work out which procs to send my grid points
866 ! first get the number of target procs per group
867 ntargets = 0
868 offset = -1
869 DO i = 0, auxbas_pw_pool%pw_grid%para%group%num_pe - 1
870 IF ((bounds(i, 1) .GE. bo_mixed(1, 1) .AND. bounds(i, 1) .LE. bo_mixed(2, 1)) .OR. &
871 (bounds(i, 2) .GE. bo_mixed(1, 1) .AND. bounds(i, 2) .LE. bo_mixed(2, 1))) THEN
872 ntargets = ntargets + 1
873 IF (offset == -1) offset = i
874 ELSE IF (bounds(i, 2) .GT. bo_mixed(2, 1)) THEN
875 EXIT
876 ELSE
877 cycle
878 END IF
879 END DO
880 ALLOCATE (mixed_cdft%dest_list(ntargets))
881 ALLOCATE (mixed_cdft%dest_list_bo(2, ntargets))
882 ! now determine the actual grid points to send
883 j = 1
884 DO i = offset, offset + ntargets - 1
885 mixed_cdft%dest_list(j) = i
886 mixed_cdft%dest_list_bo(:, j) = (/bo_mixed(1, 1) + (bounds(i, 1) - bo_mixed(1, 1)), &
887 bo_mixed(2, 1) + (bounds(i, 2) - bo_mixed(2, 1))/)
888 j = j + 1
889 END DO
890 ALLOCATE (mixed_cdft%dest_list_save(ntargets), mixed_cdft%dest_bo_save(2, ntargets))
891 ! We need to store backups of these arrays since they might get reallocated during dlb
892 mixed_cdft%dest_list_save = mixed_cdft%dest_list
893 mixed_cdft%dest_bo_save = mixed_cdft%dest_list_bo
894 ! finally determine which procs will send me grid points
895 ! now we need info about y dir also
896 DEALLOCATE (bounds)
897 ALLOCATE (bounds(0:pw_pools(1)%pool%pw_grid%para%group%num_pe - 1, 1:4))
898 DO i = 0, pw_pools(1)%pool%pw_grid%para%group%num_pe - 1
899 bounds(i, 1:2) = pw_pools(1)%pool%pw_grid%para%bo(1:2, 1, i, 1)
900 bounds(i, 3:4) = pw_pools(1)%pool%pw_grid%para%bo(1:2, 2, i, 1)
901 bounds(i, 1:2) = bounds(i, 1:2) - pw_pools(1)%pool%pw_grid%npts(1)/2 - 1
902 bounds(i, 3:4) = bounds(i, 3:4) - pw_pools(1)%pool%pw_grid%npts(2)/2 - 1
903 END DO
904 ntargets = 0
905 offset = -1
906 DO i = 0, pw_pools(1)%pool%pw_grid%para%group%num_pe - 1
907 IF ((bo(1, 1) .GE. bounds(i, 1) .AND. bo(1, 1) .LE. bounds(i, 2)) .OR. &
908 (bo(2, 1) .GE. bounds(i, 1) .AND. bo(2, 1) .LE. bounds(i, 2))) THEN
909 ntargets = ntargets + 1
910 IF (offset == -1) offset = i
911 ELSE IF (bo(2, 1) .LT. bounds(i, 1)) THEN
912 EXIT
913 ELSE
914 cycle
915 END IF
916 END DO
917 ALLOCATE (mixed_cdft%source_list(ntargets))
918 ALLOCATE (mixed_cdft%source_list_bo(4, ntargets))
919 j = 1
920 DO i = offset, offset + ntargets - 1
921 mixed_cdft%source_list(j) = i
922 IF (bo(1, 1) .GE. bounds(i, 1) .AND. bo(2, 1) .LE. bounds(i, 2)) THEN
923 mixed_cdft%source_list_bo(:, j) = (/bo(1, 1), bo(2, 1), &
924 bounds(i, 3), bounds(i, 4)/)
925 ELSE IF (bo(1, 1) .GE. bounds(i, 1) .AND. bo(1, 1) .LE. bounds(i, 2)) THEN
926 mixed_cdft%source_list_bo(:, j) = (/bo(1, 1), bounds(i, 2), &
927 bounds(i, 3), bounds(i, 4)/)
928 ELSE
929 mixed_cdft%source_list_bo(:, j) = (/bounds(i, 1), bo(2, 1), &
930 bounds(i, 3), bounds(i, 4)/)
931 END IF
932 j = j + 1
933 END DO
934 ALLOCATE (mixed_cdft%source_list_save(ntargets), mixed_cdft%source_bo_save(4, ntargets))
935 ! We need to store backups of these arrays since they might get reallocated during dlb
936 mixed_cdft%source_list_save = mixed_cdft%source_list
937 mixed_cdft%source_bo_save = mixed_cdft%source_list_bo
938 DEALLOCATE (bounds)
939 END IF
940 ELSE
941 ! Create loggers to redirect the output of all CDFT states to different files
942 ! even when the states are treated in serial (the initial print of QS data [basis set etc] for
943 ! all states unfortunately goes to the first log file)
944 CALL force_env_get(force_env, root_section=root_section)
945 ALLOCATE (mixed_cdft%sub_logger(nforce_eval - 1))
946 DO i = 1, nforce_eval - 1
947 IF (force_env%para_env%is_source()) THEN
948 CALL section_vals_val_get(root_section, "GLOBAL%PROJECT_NAME", &
949 c_val=input_file_path)
950 lp = len_trim(input_file_path)
951 input_file_path(lp + 1:len(input_file_path)) = "-r-"//adjustl(cp_to_string(i + 1))
952 lp = len_trim(input_file_path)
953 output_file_path = input_file_path(1:lp)//".out"
954 CALL open_file(file_name=output_file_path, file_status="UNKNOWN", &
955 file_action="WRITE", file_position="APPEND", &
956 unit_number=unit_nr)
957 ELSE
958 unit_nr = -1
959 END IF
960 CALL cp_logger_create(mixed_cdft%sub_logger(i)%p, &
961 para_env=force_env%para_env, &
962 default_global_unit_nr=unit_nr, &
963 close_global_unit_on_dealloc=.false.)
964 ! Try to use better names for the local log if it is not too late
965 CALL section_vals_val_get(root_section, "GLOBAL%OUTPUT_FILE_NAME", &
966 c_val=c_val)
967 IF (c_val /= "") THEN
968 CALL cp_logger_set(mixed_cdft%sub_logger(i)%p, &
969 local_filename=trim(c_val)//"_localLog")
970 END IF
971 CALL section_vals_val_get(root_section, "GLOBAL%PROJECT", c_val=c_val)
972 IF (c_val /= "") THEN
973 CALL cp_logger_set(mixed_cdft%sub_logger(i)%p, &
974 local_filename=trim(c_val)//"_localLog")
975 END IF
976 IF (len_trim(c_val) > default_string_length) THEN
977 cpwarn("The mixed CDFT project name will be truncated.")
978 END IF
979 mixed_cdft%sub_logger(i)%p%iter_info%project_name = trim(c_val)
980 CALL section_vals_val_get(root_section, "GLOBAL%PRINT_LEVEL", &
981 i_val=mixed_cdft%sub_logger(i)%p%iter_info%print_level)
982 END DO
983 IF (mixed_cdft%wfn_overlap_method) THEN
984 ! qs_kind_set
985 NULLIFY (root_section, force_env_section, force_env_sections, rs_grid_section)
986 CALL force_env_get(force_env, root_section=root_section)
987 force_env_sections => section_vals_get_subs_vals(root_section, "FORCE_EVAL")
988 CALL multiple_fe_list(force_env_sections, root_section, i_force_eval, n_force_eval)
989 CALL section_vals_duplicate(force_env_sections, force_env_section, &
990 i_force_eval(2), i_force_eval(2))
991 subsys_section => section_vals_get_subs_vals(force_env_sections, "SUBSYS", &
992 i_rep_section=i_force_eval(1))
993 kind_section => section_vals_get_subs_vals(subsys_section, "KIND")
994 NULLIFY (qs_kind_set)
995 CALL cp_subsys_get(subsys_mix, atomic_kind_set=atomic_kind_set)
996 CALL create_qs_kind_set(qs_kind_set, atomic_kind_set, kind_section, &
997 force_env%para_env, force_env_section, silent=.false.)
998 mixed_cdft%qs_kind_set => qs_kind_set
999 DEALLOCATE (i_force_eval)
1000 CALL section_vals_release(force_env_section)
1001 mixed_cdft%qs_kind_set => qs_kind_set
1002 END IF
1003 CALL force_env_get(force_env=force_env, &
1004 force_env_section=force_env_section)
1005 END IF
1006 ! Deallocate settings temporaries
1007 DEALLOCATE (settings%grid_span)
1008 DEALLOCATE (settings%npts)
1009 DEALLOCATE (settings%spherical)
1010 DEALLOCATE (settings%rs_dims)
1011 DEALLOCATE (settings%odd)
1012 DEALLOCATE (settings%atoms)
1013 IF (mixed_cdft%run_type == mixed_cdft_parallel) &
1014 DEALLOCATE (settings%coeffs)
1015 DEALLOCATE (settings%cutoffs)
1016 DEALLOCATE (settings%radii)
1017 DEALLOCATE (settings%si)
1018 DEALLOCATE (settings%sr)
1019 DEALLOCATE (settings%sb)
1020 DEALLOCATE (settings%cutoff)
1021 DEALLOCATE (settings%rel_cutoff)
1022 ! Setup mixed blacs_env for redistributing arrays during ET coupling calculation
1023 IF (mixed_env%do_mixed_et) THEN
1024 NULLIFY (root_section)
1025 CALL force_env_get(force_env, globenv=globenv, root_section=root_section)
1026 CALL cp_blacs_env_create(mixed_cdft%blacs_env, force_env%para_env, globenv%blacs_grid_layout, &
1027 globenv%blacs_repeatable)
1028 END IF
1029 CALL cp_print_key_finished_output(iounit, logger, force_env_section, &
1030 "MIXED%MIXED_CDFT%PRINT%PROGRAM_RUN_INFO")
1031
1032 END SUBROUTINE mixed_cdft_init_structures
1033
1034! **************************************************************************************************
1035!> \brief Redistribute arrays needed for an ET coupling calculation from individual CDFT states to
1036!> the mixed CDFT env, that is, move the arrays to the correct blacs context. For parallel
1037!> simulations, the array processor distributions also change from N to 2N processors.
1038!> \param force_env the force_env that holds the CDFT states
1039!> \par History
1040!> 01.2017 created [Nico Holmberg]
1041! **************************************************************************************************
1042 SUBROUTINE mixed_cdft_redistribute_arrays(force_env)
1043 TYPE(force_env_type), POINTER :: force_env
1044
1045 INTEGER :: iforce_eval, ispin, ivar, ncol_overlap, &
1046 ncol_wmat, nforce_eval, nrow_overlap, &
1047 nrow_wmat, nspins, nvar
1048 INTEGER, ALLOCATABLE, DIMENSION(:) :: ncol_mo, nrow_mo
1049 LOGICAL :: uniform_occupation
1050 LOGICAL, ALLOCATABLE, DIMENSION(:) :: has_occupation_numbers
1051 TYPE(cp_1d_r_p_type), ALLOCATABLE, DIMENSION(:, :) :: occno_tmp
1052 TYPE(cp_blacs_env_type), POINTER :: blacs_env
1053 TYPE(cp_fm_struct_type), POINTER :: fm_struct_mo, fm_struct_overlap, &
1054 fm_struct_tmp, fm_struct_wmat
1055 TYPE(cp_fm_type) :: matrix_s_tmp, mixed_matrix_s_tmp
1056 TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:, :) :: matrix_p_tmp, mixed_matrix_p_tmp, &
1057 mixed_wmat_tmp, mo_coeff_tmp, wmat_tmp
1058 TYPE(cp_fm_type), DIMENSION(:, :), POINTER :: mixed_mo_coeff
1059 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: density_matrix, w_matrix
1060 TYPE(dbcsr_type) :: desymm_tmp
1061 TYPE(dbcsr_type), POINTER :: mixed_matrix_s
1062 TYPE(dft_control_type), POINTER :: dft_control
1063 TYPE(force_env_type), POINTER :: force_env_qs
1064 TYPE(mixed_cdft_type), POINTER :: mixed_cdft
1065 TYPE(mixed_environment_type), POINTER :: mixed_env
1066 TYPE(qs_environment_type), POINTER :: qs_env
1067
1068 NULLIFY (mixed_env, mixed_cdft, qs_env, dft_control, fm_struct_mo, &
1069 fm_struct_wmat, fm_struct_overlap, fm_struct_tmp, &
1070 mixed_mo_coeff, mixed_matrix_s, density_matrix, blacs_env, w_matrix, force_env_qs)
1071 cpassert(ASSOCIATED(force_env))
1072 mixed_env => force_env%mixed_env
1073 nforce_eval = SIZE(force_env%sub_force_env)
1074 CALL get_mixed_env(mixed_env, cdft_control=mixed_cdft)
1075 cpassert(ASSOCIATED(mixed_cdft))
1076 CALL mixed_cdft_work_type_init(mixed_cdft%matrix)
1077 ! Get nspins and query for non-uniform occupation numbers
1078 ALLOCATE (has_occupation_numbers(nforce_eval))
1079 has_occupation_numbers = .false.
1080 DO iforce_eval = 1, nforce_eval
1081 IF (.NOT. ASSOCIATED(force_env%sub_force_env(iforce_eval)%force_env)) cycle
1082 force_env_qs => force_env%sub_force_env(iforce_eval)%force_env
1083 IF (force_env%mixed_env%do_mixed_qmmm_cdft) THEN
1084 qs_env => force_env_qs%qmmm_env%qs_env
1085 ELSE
1086 CALL force_env_get(force_env_qs, qs_env=qs_env)
1087 END IF
1088 CALL get_qs_env(qs_env, dft_control=dft_control)
1089 cpassert(ASSOCIATED(dft_control))
1090 nspins = dft_control%nspins
1091 IF (force_env_qs%para_env%is_source()) &
1092 has_occupation_numbers(iforce_eval) = ALLOCATED(dft_control%qs_control%cdft_control%occupations)
1093 END DO
1094 CALL force_env%para_env%sum(has_occupation_numbers(1))
1095 DO iforce_eval = 2, nforce_eval
1096 CALL force_env%para_env%sum(has_occupation_numbers(iforce_eval))
1097 IF (has_occupation_numbers(1) .NEQV. has_occupation_numbers(iforce_eval)) &
1098 CALL cp_abort(__location__, &
1099 "Mixing of uniform and non-uniform occupations is not allowed.")
1100 END DO
1101 uniform_occupation = .NOT. has_occupation_numbers(1)
1102 DEALLOCATE (has_occupation_numbers)
1103 ! Get number of weight functions per state as well as the type of each constraint
1104 nvar = SIZE(dft_control%qs_control%cdft_control%target)
1105 IF (.NOT. ALLOCATED(mixed_cdft%constraint_type)) THEN
1106 ALLOCATE (mixed_cdft%constraint_type(nvar, nforce_eval))
1107 mixed_cdft%constraint_type(:, :) = 0
1108 IF (mixed_cdft%identical_constraints) THEN
1109 DO ivar = 1, nvar
1110 mixed_cdft%constraint_type(ivar, :) = &
1111 dft_control%qs_control%cdft_control%group(ivar)%constraint_type
1112 END DO
1113 ELSE
1114 ! Possibly couple spin and charge constraints
1115 DO iforce_eval = 1, nforce_eval
1116 IF (.NOT. ASSOCIATED(force_env%sub_force_env(iforce_eval)%force_env)) cycle
1117 IF (force_env%mixed_env%do_mixed_qmmm_cdft) THEN
1118 qs_env => force_env%sub_force_env(iforce_eval)%force_env%qmmm_env%qs_env
1119 ELSE
1120 CALL force_env_get(force_env%sub_force_env(iforce_eval)%force_env, qs_env=qs_env)
1121 END IF
1122 CALL get_qs_env(qs_env, dft_control=dft_control)
1123 IF (force_env%sub_force_env(iforce_eval)%force_env%para_env%is_source()) THEN
1124 DO ivar = 1, nvar
1125 mixed_cdft%constraint_type(ivar, iforce_eval) = &
1126 dft_control%qs_control%cdft_control%group(ivar)%constraint_type
1127 END DO
1128 END IF
1129 END DO
1130 CALL force_env%para_env%sum(mixed_cdft%constraint_type)
1131 END IF
1132 END IF
1133 ! Transfer data from sub_force_envs to temporaries
1134 ALLOCATE (mixed_cdft%matrix%mixed_mo_coeff(nforce_eval, nspins))
1135 mixed_mo_coeff => mixed_cdft%matrix%mixed_mo_coeff
1136 ALLOCATE (mixed_cdft%matrix%w_matrix(nforce_eval, nvar))
1137 w_matrix => mixed_cdft%matrix%w_matrix
1138 CALL dbcsr_init_p(mixed_cdft%matrix%mixed_matrix_s)
1139 mixed_matrix_s => mixed_cdft%matrix%mixed_matrix_s
1140 IF (mixed_cdft%calculate_metric) THEN
1141 ALLOCATE (mixed_cdft%matrix%density_matrix(nforce_eval, nspins))
1142 density_matrix => mixed_cdft%matrix%density_matrix
1143 END IF
1144 ALLOCATE (mo_coeff_tmp(nforce_eval, nspins), wmat_tmp(nforce_eval, nvar))
1145 ALLOCATE (nrow_mo(nspins), ncol_mo(nspins))
1146 IF (mixed_cdft%calculate_metric) ALLOCATE (matrix_p_tmp(nforce_eval, nspins))
1147 IF (.NOT. uniform_occupation) THEN
1148 ALLOCATE (mixed_cdft%occupations(nforce_eval, nspins))
1149 ALLOCATE (occno_tmp(nforce_eval, nspins))
1150 END IF
1151 DO iforce_eval = 1, nforce_eval
1152 ! Temporary arrays need to be nulled on every process
1153 DO ispin = 1, nspins
1154 ! Valgrind 3.12/gfortran 4.8.4 oddly complains here (unconditional jump)
1155 ! if mixed_cdft%calculate_metric = .FALSE. and the need to null the array
1156 ! is queried with IF (mixed_cdft%calculate_metric) &
1157 IF (.NOT. uniform_occupation) &
1158 NULLIFY (occno_tmp(iforce_eval, ispin)%array)
1159 END DO
1160 IF (.NOT. ASSOCIATED(force_env%sub_force_env(iforce_eval)%force_env)) cycle
1161 ! From this point onward, we access data local to the sub_force_envs
1162 ! Get qs_env
1163 force_env_qs => force_env%sub_force_env(iforce_eval)%force_env
1164 IF (force_env%mixed_env%do_mixed_qmmm_cdft) THEN
1165 qs_env => force_env_qs%qmmm_env%qs_env
1166 ELSE
1167 CALL force_env_get(force_env_qs, qs_env=qs_env)
1168 END IF
1169 CALL get_qs_env(qs_env, dft_control=dft_control, blacs_env=blacs_env)
1170 ! Store dimensions of the transferred arrays
1171 CALL dbcsr_get_info(dft_control%qs_control%cdft_control%matrix_s%matrix, &
1172 nfullrows_total=nrow_overlap, nfullcols_total=ncol_overlap)
1173 CALL dbcsr_get_info(dft_control%qs_control%cdft_control%wmat(1)%matrix, &
1174 nfullrows_total=nrow_wmat, nfullcols_total=ncol_wmat)
1175 ! MO Coefficients
1176 DO ispin = 1, nspins
1177 CALL cp_fm_get_info(dft_control%qs_control%cdft_control%mo_coeff(ispin), &
1178 ncol_global=ncol_mo(ispin), nrow_global=nrow_mo(ispin))
1179 CALL cp_fm_create(matrix=mo_coeff_tmp(iforce_eval, ispin), &
1180 matrix_struct=dft_control%qs_control%cdft_control%mo_coeff(ispin)%matrix_struct, &
1181 name="MO_COEFF_"//trim(adjustl(cp_to_string(iforce_eval)))//"_" &
1182 //trim(adjustl(cp_to_string(ispin)))//"_MATRIX")
1183 CALL cp_fm_to_fm(dft_control%qs_control%cdft_control%mo_coeff(ispin), &
1184 mo_coeff_tmp(iforce_eval, ispin))
1185 END DO
1186 CALL cp_fm_release(dft_control%qs_control%cdft_control%mo_coeff)
1187 ! Matrix representation(s) of the weight function(s) (dbcsr -> fm)
1188 CALL cp_fm_struct_create(fm_struct_tmp, nrow_global=nrow_wmat, ncol_global=ncol_wmat, context=blacs_env, &
1189 para_env=force_env%sub_force_env(iforce_eval)%force_env%para_env, &
1190 square_blocks=.true.)
1191 DO ivar = 1, nvar
1192 CALL cp_fm_create(wmat_tmp(iforce_eval, ivar), fm_struct_tmp, name="w_matrix")
1193 CALL dbcsr_desymmetrize(dft_control%qs_control%cdft_control%wmat(ivar)%matrix, desymm_tmp)
1194 CALL copy_dbcsr_to_fm(desymm_tmp, wmat_tmp(iforce_eval, ivar))
1195 CALL dbcsr_release(desymm_tmp)
1196 CALL dbcsr_release_p(dft_control%qs_control%cdft_control%wmat(ivar)%matrix)
1197 END DO
1198 DEALLOCATE (dft_control%qs_control%cdft_control%wmat)
1199 CALL cp_fm_struct_release(fm_struct_tmp)
1200 ! Overlap matrix is the same for all sub_force_envs, so we just copy the first one (dbcsr -> fm)
1201 IF (iforce_eval == 1) THEN
1202 CALL cp_fm_struct_create(fm_struct_tmp, nrow_global=nrow_overlap, &
1203 ncol_global=ncol_overlap, context=blacs_env, &
1204 para_env=force_env%sub_force_env(iforce_eval)%force_env%para_env)
1205 CALL cp_fm_create(matrix_s_tmp, fm_struct_tmp, name="s_matrix")
1206 CALL cp_fm_struct_release(fm_struct_tmp)
1207 CALL dbcsr_desymmetrize(dft_control%qs_control%cdft_control%matrix_s%matrix, desymm_tmp)
1208 CALL copy_dbcsr_to_fm(desymm_tmp, matrix_s_tmp)
1209 CALL dbcsr_release(desymm_tmp)
1210 END IF
1211 CALL dbcsr_release_p(dft_control%qs_control%cdft_control%matrix_s%matrix)
1212 ! Density_matrix (dbcsr -> fm)
1213 IF (mixed_cdft%calculate_metric) THEN
1214 DO ispin = 1, nspins
1215 ! Size AOxAO
1216 CALL cp_fm_struct_create(fm_struct_tmp, nrow_global=ncol_overlap, &
1217 ncol_global=ncol_overlap, context=blacs_env, &
1218 para_env=force_env%sub_force_env(iforce_eval)%force_env%para_env)
1219 CALL cp_fm_create(matrix_p_tmp(iforce_eval, ispin), fm_struct_tmp, name="dm_matrix")
1220 CALL cp_fm_struct_release(fm_struct_tmp)
1221 CALL dbcsr_desymmetrize(dft_control%qs_control%cdft_control%matrix_p(ispin)%matrix, desymm_tmp)
1222 CALL copy_dbcsr_to_fm(desymm_tmp, matrix_p_tmp(iforce_eval, ispin))
1223 CALL dbcsr_release(desymm_tmp)
1224 CALL dbcsr_release_p(dft_control%qs_control%cdft_control%matrix_p(ispin)%matrix)
1225 END DO
1226 DEALLOCATE (dft_control%qs_control%cdft_control%matrix_p)
1227 END IF
1228 ! Occupation numbers
1229 IF (.NOT. uniform_occupation) THEN
1230 DO ispin = 1, nspins
1231 IF (ncol_mo(ispin) /= SIZE(dft_control%qs_control%cdft_control%occupations(ispin)%array)) &
1232 cpabort("Array dimensions dont match.")
1233 IF (force_env_qs%para_env%is_source()) THEN
1234 ALLOCATE (occno_tmp(iforce_eval, ispin)%array(ncol_mo(ispin)))
1235 occno_tmp(iforce_eval, ispin)%array = dft_control%qs_control%cdft_control%occupations(ispin)%array
1236 END IF
1237 DEALLOCATE (dft_control%qs_control%cdft_control%occupations(ispin)%array)
1238 END DO
1239 DEALLOCATE (dft_control%qs_control%cdft_control%occupations)
1240 END IF
1241 END DO
1242 ! Create needed fm structs
1243 CALL cp_fm_struct_create(fm_struct_wmat, nrow_global=nrow_wmat, ncol_global=ncol_wmat, &
1244 context=mixed_cdft%blacs_env, para_env=force_env%para_env)
1245 CALL cp_fm_struct_create(fm_struct_overlap, nrow_global=nrow_overlap, ncol_global=ncol_overlap, &
1246 context=mixed_cdft%blacs_env, para_env=force_env%para_env)
1247 ! Redistribute arrays with copy_general (this is not optimal for dbcsr matrices but...)
1248 ! We use this method for the serial case (mixed_cdft%run_type == mixed_cdft_serial) as well to move the arrays to the
1249 ! correct blacs_env, which is impossible using a simple copy of the arrays
1250 ALLOCATE (mixed_wmat_tmp(nforce_eval, nvar))
1251 IF (mixed_cdft%calculate_metric) &
1252 ALLOCATE (mixed_matrix_p_tmp(nforce_eval, nspins))
1253 DO iforce_eval = 1, nforce_eval
1254 ! MO coefficients
1255 DO ispin = 1, nspins
1256 NULLIFY (fm_struct_mo)
1257 CALL cp_fm_struct_create(fm_struct_mo, nrow_global=nrow_mo(ispin), ncol_global=ncol_mo(ispin), &
1258 context=mixed_cdft%blacs_env, para_env=force_env%para_env)
1259 CALL cp_fm_create(matrix=mixed_mo_coeff(iforce_eval, ispin), &
1260 matrix_struct=fm_struct_mo, &
1261 name="MO_COEFF_"//trim(adjustl(cp_to_string(iforce_eval)))//"_" &
1262 //trim(adjustl(cp_to_string(ispin)))//"_MATRIX")
1263 CALL cp_fm_copy_general(mo_coeff_tmp(iforce_eval, ispin), &
1264 mixed_mo_coeff(iforce_eval, ispin), &
1265 mixed_cdft%blacs_env%para_env)
1266 CALL cp_fm_release(mo_coeff_tmp(iforce_eval, ispin))
1267 CALL cp_fm_struct_release(fm_struct_mo)
1268 END DO
1269 ! Weight
1270 DO ivar = 1, nvar
1271 NULLIFY (w_matrix(iforce_eval, ivar)%matrix)
1272 CALL dbcsr_init_p(w_matrix(iforce_eval, ivar)%matrix)
1273 CALL cp_fm_create(matrix=mixed_wmat_tmp(iforce_eval, ivar), &
1274 matrix_struct=fm_struct_wmat, &
1275 name="WEIGHT_"//trim(adjustl(cp_to_string(iforce_eval)))//"_MATRIX")
1276 CALL cp_fm_copy_general(wmat_tmp(iforce_eval, ivar), &
1277 mixed_wmat_tmp(iforce_eval, ivar), &
1278 mixed_cdft%blacs_env%para_env)
1279 CALL cp_fm_release(wmat_tmp(iforce_eval, ivar))
1280 ! (fm -> dbcsr)
1281 CALL copy_fm_to_dbcsr_bc(mixed_wmat_tmp(iforce_eval, ivar), &
1282 w_matrix(iforce_eval, ivar)%matrix)
1283 CALL cp_fm_release(mixed_wmat_tmp(iforce_eval, ivar))
1284 END DO
1285 ! Density matrix (fm -> dbcsr)
1286 IF (mixed_cdft%calculate_metric) THEN
1287 DO ispin = 1, nspins
1288 NULLIFY (density_matrix(iforce_eval, ispin)%matrix)
1289 CALL dbcsr_init_p(density_matrix(iforce_eval, ispin)%matrix)
1290 CALL cp_fm_create(matrix=mixed_matrix_p_tmp(iforce_eval, ispin), &
1291 matrix_struct=fm_struct_overlap, &
1292 name="DENSITY_"//trim(adjustl(cp_to_string(iforce_eval)))//"_"// &
1293 trim(adjustl(cp_to_string(ispin)))//"_MATRIX")
1294 CALL cp_fm_copy_general(matrix_p_tmp(iforce_eval, ispin), &
1295 mixed_matrix_p_tmp(iforce_eval, ispin), &
1296 mixed_cdft%blacs_env%para_env)
1297 CALL cp_fm_release(matrix_p_tmp(iforce_eval, ispin))
1298 CALL copy_fm_to_dbcsr_bc(mixed_matrix_p_tmp(iforce_eval, ispin), &
1299 density_matrix(iforce_eval, ispin)%matrix)
1300 CALL cp_fm_release(mixed_matrix_p_tmp(iforce_eval, ispin))
1301 END DO
1302 END IF
1303 END DO
1304 CALL cp_fm_struct_release(fm_struct_wmat)
1305 DEALLOCATE (mo_coeff_tmp, wmat_tmp, mixed_wmat_tmp)
1306 IF (mixed_cdft%calculate_metric) THEN
1307 DEALLOCATE (matrix_p_tmp)
1308 DEALLOCATE (mixed_matrix_p_tmp)
1309 END IF
1310 ! Overlap (fm -> dbcsr)
1311 CALL cp_fm_create(matrix=mixed_matrix_s_tmp, &
1312 matrix_struct=fm_struct_overlap, &
1313 name="OVERLAP_MATRIX")
1314 CALL cp_fm_struct_release(fm_struct_overlap)
1315 CALL cp_fm_copy_general(matrix_s_tmp, &
1316 mixed_matrix_s_tmp, &
1317 mixed_cdft%blacs_env%para_env)
1318 CALL cp_fm_release(matrix_s_tmp)
1319 CALL copy_fm_to_dbcsr_bc(mixed_matrix_s_tmp, mixed_matrix_s)
1320 CALL cp_fm_release(mixed_matrix_s_tmp)
1321 ! Occupation numbers
1322 IF (.NOT. uniform_occupation) THEN
1323 DO iforce_eval = 1, nforce_eval
1324 DO ispin = 1, nspins
1325 ALLOCATE (mixed_cdft%occupations(iforce_eval, ispin)%array(ncol_mo(ispin)))
1326 mixed_cdft%occupations(iforce_eval, ispin)%array = 0.0_dp
1327 IF (ASSOCIATED(occno_tmp(iforce_eval, ispin)%array)) THEN
1328 mixed_cdft%occupations(iforce_eval, ispin)%array = occno_tmp(iforce_eval, ispin)%array
1329 DEALLOCATE (occno_tmp(iforce_eval, ispin)%array)
1330 END IF
1331 CALL force_env%para_env%sum(mixed_cdft%occupations(iforce_eval, ispin)%array)
1332 END DO
1333 END DO
1334 DEALLOCATE (occno_tmp)
1335 END IF
1336 DEALLOCATE (ncol_mo, nrow_mo)
1337
1338 END SUBROUTINE mixed_cdft_redistribute_arrays
1339! **************************************************************************************************
1340!> \brief Routine to print out the electronic coupling(s) between CDFT states.
1341!> \param force_env the force_env that holds the CDFT states
1342!> \par History
1343!> 11.17 created [Nico Holmberg]
1344! **************************************************************************************************
1345 SUBROUTINE mixed_cdft_print_couplings(force_env)
1346 TYPE(force_env_type), POINTER :: force_env
1347
1348 INTEGER :: iounit, ipermutation, istate, ivar, &
1349 jstate, nforce_eval, npermutations, &
1350 nvar
1351 TYPE(cp_logger_type), POINTER :: logger
1352 TYPE(mixed_cdft_type), POINTER :: mixed_cdft
1353 TYPE(section_vals_type), POINTER :: force_env_section, print_section
1354
1355 NULLIFY (print_section, mixed_cdft)
1356
1357 logger => cp_get_default_logger()
1358 cpassert(ASSOCIATED(force_env))
1359 CALL force_env_get(force_env=force_env, &
1360 force_env_section=force_env_section)
1361 CALL get_mixed_env(force_env%mixed_env, cdft_control=mixed_cdft)
1362 cpassert(ASSOCIATED(mixed_cdft))
1363 print_section => section_vals_get_subs_vals(force_env_section, "MIXED%MIXED_CDFT%PRINT%PROGRAM_RUN_INFO")
1364 iounit = cp_print_key_unit_nr(logger, print_section, '', extension='.mixedLog')
1365 !
1366 cpassert(ALLOCATED(mixed_cdft%results%strength))
1367 cpassert(ALLOCATED(mixed_cdft%results%W_diagonal))
1368 cpassert(ALLOCATED(mixed_cdft%results%S))
1369 cpassert(ALLOCATED(mixed_cdft%results%energy))
1370 nforce_eval = SIZE(force_env%sub_force_env)
1371 nvar = SIZE(mixed_cdft%results%strength, 1)
1372 npermutations = nforce_eval*(nforce_eval - 1)/2 ! Size of upper triangular part
1373 IF (iounit > 0) THEN
1374 WRITE (iounit, '(/,T3,A,T66)') &
1375 '------------------------- CDFT coupling information --------------------------'
1376 WRITE (iounit, '(T3,A,T66,(3X,F12.2))') &
1377 'Information at step (fs):', mixed_cdft%sim_step*mixed_cdft%sim_dt
1378 DO ipermutation = 1, npermutations
1379 CALL map_permutation_to_states(nforce_eval, ipermutation, istate, jstate)
1380 WRITE (iounit, '(/,T3,A)') repeat('#', 44)
1381 WRITE (iounit, '(T3,A,I3,A,I3,A)') '###### CDFT states I =', istate, ' and J = ', jstate, ' ######'
1382 WRITE (iounit, '(T3,A)') repeat('#', 44)
1383 DO ivar = 1, nvar
1384 IF (ivar > 1) &
1385 WRITE (iounit, '(A)') ''
1386 WRITE (iounit, '(T3,A,T60,(3X,I18))') 'Atomic group:', ivar
1387 WRITE (iounit, '(T3,A,T60,(3X,F18.12))') &
1388 'Strength of constraint I:', mixed_cdft%results%strength(ivar, istate)
1389 WRITE (iounit, '(T3,A,T60,(3X,F18.12))') &
1390 'Strength of constraint J:', mixed_cdft%results%strength(ivar, jstate)
1391 WRITE (iounit, '(T3,A,T60,(3X,F18.12))') &
1392 'Final value of constraint I:', mixed_cdft%results%W_diagonal(ivar, istate)
1393 WRITE (iounit, '(T3,A,T60,(3X,F18.12))') &
1394 'Final value of constraint J:', mixed_cdft%results%W_diagonal(ivar, jstate)
1395 END DO
1396 WRITE (iounit, '(/,T3,A,T60,(3X,F18.12))') &
1397 'Overlap between states I and J:', mixed_cdft%results%S(istate, jstate)
1398 WRITE (iounit, '(T3,A,T60,(3X,F18.12))') &
1399 'Charge transfer energy (J-I) (Hartree):', (mixed_cdft%results%energy(jstate) - mixed_cdft%results%energy(istate))
1400 WRITE (iounit, *)
1401 IF (ALLOCATED(mixed_cdft%results%rotation)) THEN
1402 IF (abs(mixed_cdft%results%rotation(ipermutation))*1.0e3_dp .GE. 0.1_dp) THEN
1403 WRITE (iounit, '(T3,A,T60,(3X,F18.12))') &
1404 'Diabatic electronic coupling (rotation, mHartree):', &
1405 abs(mixed_cdft%results%rotation(ipermutation)*1.0e3_dp)
1406 ELSE
1407 WRITE (iounit, '(T3,A,T60,(3X,F18.12))') &
1408 'Diabatic electronic coupling (rotation, microHartree):', &
1409 abs(mixed_cdft%results%rotation(ipermutation)*1.0e6_dp)
1410 END IF
1411 END IF
1412 IF (ALLOCATED(mixed_cdft%results%lowdin)) THEN
1413 IF (abs(mixed_cdft%results%lowdin(ipermutation))*1.0e3_dp .GE. 0.1_dp) THEN
1414 WRITE (iounit, '(T3,A,T60,(3X,F18.12))') &
1415 'Diabatic electronic coupling (Lowdin, mHartree):', &
1416 abs(mixed_cdft%results%lowdin(ipermutation)*1.0e3_dp)
1417 ELSE
1418 WRITE (iounit, '(T3,A,T60,(3X,F18.12))') &
1419 'Diabatic electronic coupling (Lowdin, microHartree):', &
1420 abs(mixed_cdft%results%lowdin(ipermutation)*1.0e6_dp)
1421 END IF
1422 END IF
1423 IF (ALLOCATED(mixed_cdft%results%wfn)) THEN
1424 IF (mixed_cdft%results%wfn(ipermutation)*1.0e3_dp .GE. 0.1_dp) THEN
1425 WRITE (iounit, '(T3,A,T60,(3X,F18.12))') &
1426 'Diabatic electronic coupling (wfn overlap, mHartree):', &
1427 abs(mixed_cdft%results%wfn(ipermutation)*1.0e3_dp)
1428 ELSE
1429 WRITE (iounit, '(T3,A,T60,(3X,F18.12))') &
1430 'Diabatic electronic coupling (wfn overlap, microHartree):', &
1431 abs(mixed_cdft%results%wfn(ipermutation)*1.0e6_dp)
1432 END IF
1433 END IF
1434 IF (ALLOCATED(mixed_cdft%results%nonortho)) THEN
1435 WRITE (iounit, '(T3,A,T60,(3X,F18.12))') &
1436 'Diabatic electronic coupling (nonorthogonal, Hartree):', mixed_cdft%results%nonortho(ipermutation)
1437 END IF
1438 IF (ALLOCATED(mixed_cdft%results%metric)) THEN
1439 WRITE (iounit, *)
1440 IF (SIZE(mixed_cdft%results%metric, 2) == 1) THEN
1441 WRITE (iounit, '(T3,A,T66,(3X,F12.6))') &
1442 'Coupling reliability metric (0 is ideal):', mixed_cdft%results%metric(ipermutation, 1)
1443 ELSE
1444 WRITE (iounit, '(T3,A,T54,(3X,2F12.6))') &
1445 'Coupling reliability metric (0 is ideal):', &
1446 mixed_cdft%results%metric(ipermutation, 1), mixed_cdft%results%metric(ipermutation, 2)
1447 END IF
1448 END IF
1449 END DO
1450 WRITE (iounit, '(T3,A)') &
1451 '------------------------------------------------------------------------------'
1452 END IF
1453 CALL cp_print_key_finished_output(iounit, logger, force_env_section, &
1454 "MIXED%MIXED_CDFT%PRINT%PROGRAM_RUN_INFO")
1455
1456 END SUBROUTINE mixed_cdft_print_couplings
1457
1458! **************************************************************************************************
1459!> \brief Release storage reserved for mixed CDFT matrices
1460!> \param force_env the force_env that holds the CDFT states
1461!> \par History
1462!> 11.17 created [Nico Holmberg]
1463! **************************************************************************************************
1464 SUBROUTINE mixed_cdft_release_work(force_env)
1465 TYPE(force_env_type), POINTER :: force_env
1466
1467 TYPE(mixed_cdft_type), POINTER :: mixed_cdft
1468
1469 NULLIFY (mixed_cdft)
1470
1471 cpassert(ASSOCIATED(force_env))
1472 CALL get_mixed_env(force_env%mixed_env, cdft_control=mixed_cdft)
1473 cpassert(ASSOCIATED(mixed_cdft))
1474 CALL mixed_cdft_result_type_release(mixed_cdft%results)
1475
1476 END SUBROUTINE mixed_cdft_release_work
1477
1478! **************************************************************************************************
1479!> \brief Given the size of a symmetric matrix and a permutation index, returns indices (i, j) of the
1480!> off-diagonal element that corresponds to the permutation index. Assumes that the permutation
1481!> index was computed by going through the upper triangular part of the input matrix row-by-row.
1482!> \param n the size of the symmetric matrix
1483!> \param ipermutation the permutation index
1484!> \param i the row index corresponding to ipermutation
1485!> \param j the column index corresponding to ipermutation
1486! **************************************************************************************************
1487 SUBROUTINE map_permutation_to_states(n, ipermutation, i, j)
1488 INTEGER, INTENT(IN) :: n, ipermutation
1489 INTEGER, INTENT(OUT) :: i, j
1490
1491 INTEGER :: kcol, kpermutation, krow, npermutations
1492
1493 npermutations = n*(n - 1)/2 ! Size of upper triangular part
1494 IF (ipermutation > npermutations) &
1495 cpabort("Permutation index out of bounds")
1496 kpermutation = 0
1497 DO krow = 1, n
1498 DO kcol = krow + 1, n
1499 kpermutation = kpermutation + 1
1500 IF (kpermutation == ipermutation) THEN
1501 i = krow
1502 j = kcol
1503 RETURN
1504 END IF
1505 END DO
1506 END DO
1507
1508 END SUBROUTINE map_permutation_to_states
1509
1510! **************************************************************************************************
1511!> \brief Determine confinement bounds along confinement dir (hardcoded to be z)
1512!> and determine the number of nonzero entries
1513!> Optionally zero entries below a given threshold
1514!> \param fun input 3D potential (real space)
1515!> \param th threshold for screening values
1516!> \param just_zero determines if fun should only be zeroed without returning bounds/work
1517!> \param bounds the confinement bounds: fun is nonzero only between these values along 3rd dimension
1518!> \param work an estimate of the total number of grid points where fun is nonzero
1519! **************************************************************************************************
1520 SUBROUTINE hfun_zero(fun, th, just_zero, bounds, work)
1521 REAL(kind=dp), DIMENSION(:, :, :), INTENT(INOUT) :: fun
1522 REAL(kind=dp), INTENT(IN) :: th
1523 LOGICAL :: just_zero
1524 INTEGER, OPTIONAL :: bounds(2), work
1525
1526 INTEGER :: i1, i2, i3, lb, n1, n2, n3, nzeroed, &
1527 nzeroed_total, ub
1528 LOGICAL :: lb_final, ub_final
1529
1530 n1 = SIZE(fun, 1)
1531 n2 = SIZE(fun, 2)
1532 n3 = SIZE(fun, 3)
1533 nzeroed_total = 0
1534 IF (.NOT. just_zero) THEN
1535 cpassert(PRESENT(bounds))
1536 cpassert(PRESENT(work))
1537 lb = 1
1538 lb_final = .false.
1539 ub_final = .false.
1540 END IF
1541 DO i3 = 1, n3
1542 IF (.NOT. just_zero) nzeroed = 0
1543 DO i2 = 1, n2
1544 DO i1 = 1, n1
1545 IF (fun(i1, i2, i3) < th) THEN
1546 IF (.NOT. just_zero) THEN
1547 nzeroed = nzeroed + 1
1548 nzeroed_total = nzeroed_total + 1
1549 ELSE
1550 fun(i1, i2, i3) = 0.0_dp
1551 END IF
1552 END IF
1553 END DO
1554 END DO
1555 IF (.NOT. just_zero) THEN
1556 IF (nzeroed == (n2*n1)) THEN
1557 IF (.NOT. lb_final) THEN
1558 lb = i3
1559 ELSE IF (.NOT. ub_final) THEN
1560 ub = i3
1561 ub_final = .true.
1562 END IF
1563 ELSE
1564 IF (.NOT. lb_final) lb_final = .true.
1565 IF (ub_final) ub_final = .false. ! Safeguard against "holes"
1566 END IF
1567 END IF
1568 END DO
1569 IF (.NOT. just_zero) THEN
1570 IF (.NOT. ub_final) ub = n3
1571 bounds(1) = lb
1572 bounds(2) = ub
1573 bounds = bounds - (n3/2) - 1
1574 work = n3*n2*n1 - nzeroed_total
1575 END IF
1576
1577 END SUBROUTINE hfun_zero
1578
1579! **************************************************************************************************
1580!> \brief Read input section related to block diagonalization of the mixed CDFT Hamiltonian matrix.
1581!> \param force_env the force_env that holds the CDFT states
1582!> \param blocks list of CDFT states defining the matrix blocks
1583!> \param ignore_excited flag that determines if excited states resulting from the block
1584!> diagonalization process should be ignored
1585!> \param nrecursion integer that determines how many steps of recursive block diagonalization
1586!> is performed (1 if disabled)
1587!> \par History
1588!> 01.18 created [Nico Holmberg]
1589! **************************************************************************************************
1590 SUBROUTINE mixed_cdft_read_block_diag(force_env, blocks, ignore_excited, nrecursion)
1591 TYPE(force_env_type), POINTER :: force_env
1592 TYPE(cp_1d_i_p_type), ALLOCATABLE, DIMENSION(:), &
1593 INTENT(OUT) :: blocks
1594 LOGICAL, INTENT(OUT) :: ignore_excited
1595 INTEGER, INTENT(OUT) :: nrecursion
1596
1597 INTEGER :: i, j, k, l, nblk, nforce_eval
1598 INTEGER, DIMENSION(:), POINTER :: tmplist
1599 LOGICAL :: do_recursive, explicit, has_duplicates
1600 TYPE(section_vals_type), POINTER :: block_section, force_env_section
1601
1602 EXTERNAL :: dsygv
1603
1604 NULLIFY (force_env_section, block_section)
1605 cpassert(ASSOCIATED(force_env))
1606 nforce_eval = SIZE(force_env%sub_force_env)
1607
1608 CALL force_env_get(force_env=force_env, &
1609 force_env_section=force_env_section)
1610 block_section => section_vals_get_subs_vals(force_env_section, "MIXED%MIXED_CDFT%BLOCK_DIAGONALIZE")
1611
1612 CALL section_vals_get(block_section, explicit=explicit)
1613 IF (.NOT. explicit) &
1614 CALL cp_abort(__location__, &
1615 "Block diagonalization of CDFT Hamiltonian was requested, but the "// &
1616 "corresponding input section is missing!")
1617
1618 CALL section_vals_val_get(block_section, "BLOCK", n_rep_val=nblk)
1619 ALLOCATE (blocks(nblk))
1620 DO i = 1, nblk
1621 NULLIFY (blocks(i)%array)
1622 CALL section_vals_val_get(block_section, "BLOCK", i_rep_val=i, i_vals=tmplist)
1623 IF (SIZE(tmplist) < 1) &
1624 cpabort("Each BLOCK must contain at least 1 state.")
1625 ALLOCATE (blocks(i)%array(SIZE(tmplist)))
1626 blocks(i)%array(:) = tmplist(:)
1627 END DO
1628 CALL section_vals_val_get(block_section, "IGNORE_EXCITED", l_val=ignore_excited)
1629 CALL section_vals_val_get(block_section, "RECURSIVE_DIAGONALIZATION", l_val=do_recursive)
1630 ! Check that the requested states exist
1631 DO i = 1, nblk
1632 DO j = 1, SIZE(blocks(i)%array)
1633 IF (blocks(i)%array(j) < 1 .OR. blocks(i)%array(j) > nforce_eval) &
1634 cpabort("Requested state does not exist.")
1635 END DO
1636 END DO
1637 ! Check for duplicates
1638 has_duplicates = .false.
1639 DO i = 1, nblk
1640 ! Within same block
1641 DO j = 1, SIZE(blocks(i)%array)
1642 DO k = j + 1, SIZE(blocks(i)%array)
1643 IF (blocks(i)%array(j) == blocks(i)%array(k)) has_duplicates = .true.
1644 END DO
1645 END DO
1646 ! Within different blocks
1647 DO j = i + 1, nblk
1648 DO k = 1, SIZE(blocks(i)%array)
1649 DO l = 1, SIZE(blocks(j)%array)
1650 IF (blocks(i)%array(k) == blocks(j)%array(l)) has_duplicates = .true.
1651 END DO
1652 END DO
1653 END DO
1654 END DO
1655 IF (has_duplicates) cpabort("Duplicate states are not allowed.")
1656 nrecursion = 1
1657 IF (do_recursive) THEN
1658 IF (modulo(nblk, 2) /= 0) THEN
1659 CALL cp_warn(__location__, &
1660 "Number of blocks not divisible with 2. Recursive diagonalization not possible. "// &
1661 "Calculation proceeds without.")
1662 nrecursion = 1
1663 ELSE
1664 nrecursion = nblk/2
1665 END IF
1666 IF (nrecursion /= 1 .AND. .NOT. ignore_excited) &
1667 CALL cp_abort(__location__, &
1668 "Keyword IGNORE_EXCITED must be active for recursive diagonalization.")
1669 END IF
1670
1671 END SUBROUTINE mixed_cdft_read_block_diag
1672
1673! **************************************************************************************************
1674!> \brief Assembles the matrix blocks from the mixed CDFT Hamiltonian.
1675!> \param mixed_cdft the env that holds the CDFT states
1676!> \param blocks list of CDFT states defining the matrix blocks
1677!> \param H_block list of Hamiltonian matrix blocks
1678!> \param S_block list of overlap matrix blocks
1679!> \par History
1680!> 01.18 created [Nico Holmberg]
1681! **************************************************************************************************
1682 SUBROUTINE mixed_cdft_get_blocks(mixed_cdft, blocks, H_block, S_block)
1683 TYPE(mixed_cdft_type), POINTER :: mixed_cdft
1684 TYPE(cp_1d_i_p_type), ALLOCATABLE, DIMENSION(:) :: blocks
1685 TYPE(cp_2d_r_p_type), ALLOCATABLE, DIMENSION(:), &
1686 INTENT(OUT) :: h_block, s_block
1687
1688 INTEGER :: i, icol, irow, j, k, nblk
1689
1690 EXTERNAL :: dsygv
1691
1692 cpassert(ASSOCIATED(mixed_cdft))
1693
1694 nblk = SIZE(blocks)
1695 ALLOCATE (h_block(nblk), s_block(nblk))
1696 DO i = 1, nblk
1697 NULLIFY (h_block(i)%array)
1698 NULLIFY (s_block(i)%array)
1699 ALLOCATE (h_block(i)%array(SIZE(blocks(i)%array), SIZE(blocks(i)%array)))
1700 ALLOCATE (s_block(i)%array(SIZE(blocks(i)%array), SIZE(blocks(i)%array)))
1701 icol = 0
1702 DO j = 1, SIZE(blocks(i)%array)
1703 irow = 0
1704 icol = icol + 1
1705 DO k = 1, SIZE(blocks(i)%array)
1706 irow = irow + 1
1707 h_block(i)%array(irow, icol) = mixed_cdft%results%H(blocks(i)%array(k), blocks(i)%array(j))
1708 s_block(i)%array(irow, icol) = mixed_cdft%results%S(blocks(i)%array(k), blocks(i)%array(j))
1709 END DO
1710 END DO
1711 ! Check that none of the interaction energies is repulsive
1712 IF (any(h_block(i)%array .GE. 0.0_dp)) &
1713 CALL cp_abort(__location__, &
1714 "At least one of the interaction energies within block "//trim(adjustl(cp_to_string(i)))// &
1715 " is repulsive.")
1716 END DO
1717
1718 END SUBROUTINE mixed_cdft_get_blocks
1719
1720! **************************************************************************************************
1721!> \brief Diagonalizes each of the matrix blocks.
1722!> \param blocks list of CDFT states defining the matrix blocks
1723!> \param H_block list of Hamiltonian matrix blocks
1724!> \param S_block list of overlap matrix blocks
1725!> \param eigenvalues list of eigenvalues for each block
1726!> \par History
1727!> 01.18 created [Nico Holmberg]
1728! **************************************************************************************************
1729 SUBROUTINE mixed_cdft_diagonalize_blocks(blocks, H_block, S_block, eigenvalues)
1730 TYPE(cp_1d_i_p_type), ALLOCATABLE, DIMENSION(:) :: blocks
1731 TYPE(cp_2d_r_p_type), ALLOCATABLE, DIMENSION(:) :: h_block, s_block
1732 TYPE(cp_1d_r_p_type), ALLOCATABLE, DIMENSION(:), &
1733 INTENT(OUT) :: eigenvalues
1734
1735 INTEGER :: i, info, nblk, work_array_size
1736 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: work
1737 REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :) :: h_mat_copy, s_mat_copy
1738
1739 EXTERNAL :: dsygv
1740
1741 nblk = SIZE(blocks)
1742 ALLOCATE (eigenvalues(nblk))
1743 DO i = 1, nblk
1744 NULLIFY (eigenvalues(i)%array)
1745 ALLOCATE (eigenvalues(i)%array(SIZE(blocks(i)%array)))
1746 eigenvalues(i)%array = 0.0_dp
1747 ! Workspace query
1748 ALLOCATE (work(1))
1749 info = 0
1750 ALLOCATE (h_mat_copy(SIZE(blocks(i)%array), SIZE(blocks(i)%array)))
1751 ALLOCATE (s_mat_copy(SIZE(blocks(i)%array), SIZE(blocks(i)%array)))
1752 h_mat_copy(:, :) = h_block(i)%array(:, :) ! Need explicit copies because dsygv destroys original values
1753 s_mat_copy(:, :) = s_block(i)%array(:, :)
1754 CALL dsygv(1, 'V', 'U', SIZE(blocks(i)%array), h_mat_copy, SIZE(blocks(i)%array), &
1755 s_mat_copy, SIZE(blocks(i)%array), eigenvalues(i)%array, work, -1, info)
1756 work_array_size = nint(work(1))
1757 DEALLOCATE (h_mat_copy, s_mat_copy)
1758 ! Allocate work array
1759 DEALLOCATE (work)
1760 ALLOCATE (work(work_array_size))
1761 work = 0.0_dp
1762 ! Solve Hc = eSc
1763 info = 0
1764 CALL dsygv(1, 'V', 'U', SIZE(blocks(i)%array), h_block(i)%array, SIZE(blocks(i)%array), &
1765 s_block(i)%array, SIZE(blocks(i)%array), eigenvalues(i)%array, work, work_array_size, info)
1766 IF (info /= 0) THEN
1767 IF (info > SIZE(blocks(i)%array)) THEN
1768 cpabort("Matrix S is not positive definite")
1769 ELSE
1770 cpabort("Diagonalization of H matrix failed.")
1771 END IF
1772 END IF
1773 DEALLOCATE (work)
1774 END DO
1775
1776 END SUBROUTINE mixed_cdft_diagonalize_blocks
1777
1778! **************************************************************************************************
1779!> \brief Assembles the new block diagonalized mixed CDFT Hamiltonian and overlap matrices.
1780!> \param mixed_cdft the env that holds the CDFT states
1781!> \param blocks list of CDFT states defining the matrix blocks
1782!> \param H_block list of Hamiltonian matrix blocks
1783!> \param eigenvalues list of eigenvalues for each block
1784!> \param n size of the new Hamiltonian and overlap matrices
1785!> \param iounit the output unit
1786!> \par History
1787!> 01.18 created [Nico Holmberg]
1788! **************************************************************************************************
1789 SUBROUTINE mixed_cdft_assemble_block_diag(mixed_cdft, blocks, H_block, eigenvalues, &
1790 n, iounit)
1791 TYPE(mixed_cdft_type), POINTER :: mixed_cdft
1792 TYPE(cp_1d_i_p_type), ALLOCATABLE, DIMENSION(:) :: blocks
1793 TYPE(cp_2d_r_p_type), ALLOCATABLE, DIMENSION(:) :: h_block
1794 TYPE(cp_1d_r_p_type), ALLOCATABLE, DIMENSION(:) :: eigenvalues
1795 INTEGER :: n, iounit
1796
1797 CHARACTER(LEN=20) :: ilabel, jlabel
1798 CHARACTER(LEN=3) :: tmp
1799 INTEGER :: i, icol, ipermutation, irow, j, k, l, &
1800 nblk, npermutations
1801 LOGICAL :: ignore_excited
1802 REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :) :: h_mat, h_offdiag, s_mat, s_offdiag
1803
1804 EXTERNAL :: dsygv
1805
1806 ALLOCATE (h_mat(n, n), s_mat(n, n))
1807 nblk = SIZE(blocks)
1808 ignore_excited = (nblk == n)
1809 ! The diagonal contains the eigenvalues of each block
1810 IF (iounit > 0) WRITE (iounit, '(/,T3,A)') "Eigenvalues of the block diagonalized states"
1811 h_mat(:, :) = 0.0_dp
1812 s_mat(:, :) = 0.0_dp
1813 k = 1
1814 DO i = 1, nblk
1815 IF (iounit > 0) WRITE (iounit, '(T6,A,I3)') "Block", i
1816 DO j = 1, SIZE(eigenvalues(i)%array)
1817 h_mat(k, k) = eigenvalues(i)%array(j)
1818 s_mat(k, k) = 1.0_dp
1819 k = k + 1
1820 IF (iounit > 0) THEN
1821 IF (j == 1) THEN
1822 WRITE (iounit, '(T9,A,T58,(3X,F20.14))') 'Ground state energy:', eigenvalues(i)%array(j)
1823 ELSE
1824 WRITE (iounit, '(T9,A,I2,A,T58,(3X,F20.14))') &
1825 'Excited state (', j - 1, ' ) energy:', eigenvalues(i)%array(j)
1826 END IF
1827 END IF
1828 IF (ignore_excited .AND. j == 1) EXIT
1829 END DO
1830 END DO
1831 ! Transform the off-diagonal blocks using the eigenvectors of each block
1832 npermutations = nblk*(nblk - 1)/2
1833 IF (iounit > 0) WRITE (iounit, '(/,T3,A)') "Interactions between block diagonalized states"
1834 DO ipermutation = 1, npermutations
1835 CALL map_permutation_to_states(nblk, ipermutation, i, j)
1836 ! Get the untransformed off-diagonal block
1837 ALLOCATE (h_offdiag(SIZE(blocks(i)%array), SIZE(blocks(j)%array)))
1838 ALLOCATE (s_offdiag(SIZE(blocks(i)%array), SIZE(blocks(j)%array)))
1839 icol = 0
1840 DO k = 1, SIZE(blocks(j)%array)
1841 irow = 0
1842 icol = icol + 1
1843 DO l = 1, SIZE(blocks(i)%array)
1844 irow = irow + 1
1845 h_offdiag(irow, icol) = mixed_cdft%results%H(blocks(i)%array(l), blocks(j)%array(k))
1846 s_offdiag(irow, icol) = mixed_cdft%results%S(blocks(i)%array(l), blocks(j)%array(k))
1847 END DO
1848 END DO
1849 ! Check that none of the interaction energies is repulsive
1850 IF (any(h_offdiag .GE. 0.0_dp)) &
1851 CALL cp_abort(__location__, &
1852 "At least one of the interaction energies between blocks "//trim(adjustl(cp_to_string(i)))// &
1853 " and "//trim(adjustl(cp_to_string(j)))//" is repulsive.")
1854 ! Now transform: C_i^T * H * C_j
1855 h_offdiag(:, :) = matmul(h_offdiag, h_block(j)%array)
1856 h_offdiag(:, :) = matmul(transpose(h_block(i)%array), h_offdiag)
1857 s_offdiag(:, :) = matmul(s_offdiag, h_block(j)%array)
1858 s_offdiag(:, :) = matmul(transpose(h_block(i)%array), s_offdiag)
1859 ! Make sure the transformation preserves the sign of elements in the S and H matrices
1860 ! The S/H matrices contain only positive/negative values so that any sign flipping occurs in the
1861 ! same elements in both matrices
1862 ! Check for sign flipping using the S matrix
1863 IF (any(s_offdiag .LT. 0.0_dp)) THEN
1864 DO l = 1, SIZE(s_offdiag, 2)
1865 DO k = 1, SIZE(s_offdiag, 1)
1866 IF (s_offdiag(k, l) .LT. 0.0_dp) THEN
1867 s_offdiag(k, l) = -1.0_dp*s_offdiag(k, l)
1868 h_offdiag(k, l) = -1.0_dp*h_offdiag(k, l)
1869 END IF
1870 END DO
1871 END DO
1872 END IF
1873 IF (ignore_excited) THEN
1874 h_mat(i, j) = h_offdiag(1, 1)
1875 h_mat(j, i) = h_mat(i, j)
1876 s_mat(i, j) = s_offdiag(1, 1)
1877 s_mat(j, i) = s_mat(i, j)
1878 ELSE
1879 irow = 1
1880 icol = 1
1881 DO k = 1, i - 1
1882 irow = irow + SIZE(blocks(k)%array)
1883 END DO
1884 DO k = 1, j - 1
1885 icol = icol + SIZE(blocks(k)%array)
1886 END DO
1887 h_mat(irow:irow + SIZE(h_offdiag, 1) - 1, icol:icol + SIZE(h_offdiag, 2) - 1) = h_offdiag(:, :)
1888 h_mat(icol:icol + SIZE(h_offdiag, 2) - 1, irow:irow + SIZE(h_offdiag, 1) - 1) = transpose(h_offdiag)
1889 s_mat(irow:irow + SIZE(h_offdiag, 1) - 1, icol:icol + SIZE(h_offdiag, 2) - 1) = s_offdiag(:, :)
1890 s_mat(icol:icol + SIZE(h_offdiag, 2) - 1, irow:irow + SIZE(h_offdiag, 1) - 1) = transpose(s_offdiag)
1891 END IF
1892 IF (iounit > 0) THEN
1893 WRITE (iounit, '(/,T3,A)') repeat('#', 39)
1894 WRITE (iounit, '(T3,A,I3,A,I3,A)') '###### Blocks I =', i, ' and J = ', j, ' ######'
1895 WRITE (iounit, '(T3,A)') repeat('#', 39)
1896 WRITE (iounit, '(T3,A)') 'Interaction energies'
1897 DO irow = 1, SIZE(h_offdiag, 1)
1898 ilabel = "(ground state)"
1899 IF (irow > 1) THEN
1900 IF (ignore_excited) EXIT
1901 WRITE (tmp, '(I3)') irow - 1
1902 ilabel = "(excited state "//trim(adjustl(tmp))//")"
1903 END IF
1904 DO icol = 1, SIZE(h_offdiag, 2)
1905 jlabel = "(ground state)"
1906 IF (icol > 1) THEN
1907 IF (ignore_excited) EXIT
1908 WRITE (tmp, '(I3)') icol - 1
1909 jlabel = "(excited state "//trim(adjustl(tmp))//")"
1910 END IF
1911 WRITE (iounit, '(T6,A,T58,(3X,F20.14))') trim(ilabel)//'-'//trim(jlabel)//':', h_offdiag(irow, icol)
1912 END DO
1913 END DO
1914 WRITE (iounit, '(T3,A)') 'Overlaps'
1915 DO irow = 1, SIZE(h_offdiag, 1)
1916 ilabel = "(ground state)"
1917 IF (irow > 1) THEN
1918 IF (ignore_excited) EXIT
1919 ilabel = "(excited state)"
1920 WRITE (tmp, '(I3)') irow - 1
1921 ilabel = "(excited state "//trim(adjustl(tmp))//")"
1922 END IF
1923 DO icol = 1, SIZE(h_offdiag, 2)
1924 jlabel = "(ground state)"
1925 IF (icol > 1) THEN
1926 IF (ignore_excited) EXIT
1927 WRITE (tmp, '(I3)') icol - 1
1928 jlabel = "(excited state "//trim(adjustl(tmp))//")"
1929 END IF
1930 WRITE (iounit, '(T6,A,T58,(3X,F20.14))') trim(ilabel)//'-'//trim(jlabel)//':', s_offdiag(irow, icol)
1931 END DO
1932 END DO
1933 END IF
1934 DEALLOCATE (h_offdiag, s_offdiag)
1935 END DO
1936 CALL mixed_cdft_result_type_set(mixed_cdft%results, h=h_mat, s=s_mat)
1937 ! Deallocate work
1938 DEALLOCATE (h_mat, s_mat)
1939
1940 END SUBROUTINE mixed_cdft_assemble_block_diag
1941
1942END 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:525
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:808
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:1133
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:779
input_constants::becke_cutoff_element
integer, parameter, public becke_cutoff_element
Definition input_constants.F:765
input_constants::outer_scf_becke_constraint
integer, parameter, public outer_scf_becke_constraint
Definition input_constants.F:725
input_constants::outer_scf_hirshfeld_constraint
integer, parameter, public outer_scf_hirshfeld_constraint
Definition input_constants.F:725
input_constants::mixed_cdft_parallel
integer, parameter, public mixed_cdft_parallel
Definition input_constants.F:779
input_constants::shape_function_gaussian
integer, parameter, public shape_function_gaussian
Definition input_constants.F:633
input_constants::mixed_cdft_parallel_nobuild
integer, parameter, public mixed_cdft_parallel_nobuild
Definition input_constants.F:779
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_string_length
integer, parameter, public default_string_length
Definition kinds.F:57
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:1488
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:632
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:534
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:1730
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:1346
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:1591
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:1043
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:1791
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:1521
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:1683
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:1465
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:141
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, do_rixs, tb_tblite)
Get the QUICKSTEP environment.
Definition qs_environment_types.F:520
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:2636
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:599
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:219
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