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xc_gauxc_functional.F
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1!--------------------------------------------------------------------------------------------------!
2! CP2K: A general program to perform molecular dynamics simulations !
3! Copyright 2000-2026 CP2K developers group <https://cp2k.org> !
4! !
5! SPDX-License-Identifier: GPL-2.0-or-later !
6!--------------------------------------------------------------------------------------------------!
7
8MODULE xc_gauxc_functional
9 USE atomic_kind_types, ONLY: atomic_kind_type,&
10 get_atomic_kind
11 USE cell_types, ONLY: cell_type
12 USE cp_control_types, ONLY: dft_control_type
13 USE cp_dbcsr_api, ONLY: dbcsr_add,&
14 dbcsr_create,&
15 dbcsr_finalize,&
16 dbcsr_get_info,&
17 dbcsr_p_type,&
18 dbcsr_release
19 USE cp_dbcsr_operations, ONLY: dbcsr_allocate_matrix_set,&
20 dbcsr_deallocate_matrix_set
21 USE cp_log_handling, ONLY: cp_logger_get_default_io_unit
22 USE external_potential_types, ONLY: gth_potential_type,&
23 sgp_potential_type
24 USE input_constants, ONLY: xc_vdw_fun_nonloc
25 USE input_section_types, ONLY: section_vals_get_subs_vals,&
26 section_vals_get_subs_vals2,&
27 section_vals_type,&
28 section_vals_val_get
29 USE iso_c_binding, ONLY: c_char,&
30 c_double,&
31 c_int,&
32 c_null_char
33 USE kinds, ONLY: default_path_length,&
34 default_string_length,&
35 dp
36 USE message_passing, ONLY: mp_comm_self,&
37 mp_para_env_type
38 USE particle_types, ONLY: particle_type
39 USE qs_energy_types, ONLY: qs_energy_type
40 USE qs_environment_types, ONLY: get_qs_env,&
41 qs_environment_type
42 USE qs_force_types, ONLY: qs_force_type
43 USE qs_kind_types, ONLY: get_qs_kind,&
44 has_nlcc,&
45 qs_kind_type
46 USE qs_ks_types, ONLY: qs_ks_env_type,&
47 set_ks_env
48 USE qs_rho_types, ONLY: qs_rho_get,&
49 qs_rho_type
50 USE qs_scf_types, ONLY: qs_scf_env_type
51 USE string_utilities, ONLY: uppercase
52 USE xc_gauxc_interface, ONLY: &
53 cp_gauxc_basisset_type, cp_gauxc_grid_type, cp_gauxc_integrator_type, &
54 cp_gauxc_molecule_type, cp_gauxc_status_type, cp_gauxc_xc_gradient_type, cp_gauxc_xc_type, &
55 gauxc_check_status, gauxc_compute_xc, gauxc_compute_xc_gradient, gauxc_create_basisset, &
56 gauxc_create_grid, gauxc_create_integrator, gauxc_create_molecule, gauxc_destroy_basisset, &
57 gauxc_destroy_grid, gauxc_destroy_integrator, gauxc_destroy_molecule, &
58 gauxc_write_basisset_hdf5, gauxc_write_molecule_hdf5
59 USE xc_rho_cflags_types, ONLY: xc_rho_cflags_type
60#include "../base/base_uses.f90"
61
62 IMPLICIT NONE
63
64 PRIVATE
65
66 LOGICAL, PARAMETER :: debug_this_module = .true.
67 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'xc_gauxc_functional'
68
69 PUBLIC :: apply_gauxc, skala_info, xc_section_uses_gauxc
70
71 INTERFACE
72 INTEGER(c_int) FUNCTION c_setenv(name, value, overwrite) BIND(C, name="setenv")
73 IMPORT :: c_char, c_int
74 CHARACTER(KIND=c_char), DIMENSION(*), INTENT(IN) :: name, value
75 INTEGER(c_int), VALUE :: overwrite
76 END FUNCTION c_setenv
77
78 INTEGER(c_int) FUNCTION c_unsetenv(name) BIND(C, name="unsetenv")
79 IMPORT :: c_char, c_int
80 CHARACTER(KIND=c_char), DIMENSION(*), INTENT(IN) :: name
81 END FUNCTION c_unsetenv
82 END INTERFACE
83
84CONTAINS
85
86! **************************************************************************************************
87!> \brief Set the GauXC OneDFT atom chunk environment knob when the CP2K keyword is explicit.
88!> \param atom_chunk_size ...
89!> \param is_explicit ...
90! **************************************************************************************************
91 SUBROUTINE set_gauxc_onedft_atom_chunk_env(atom_chunk_size, is_explicit)
92 INTEGER, INTENT(IN) :: atom_chunk_size
93 LOGICAL, INTENT(IN) :: is_explicit
94
95 CHARACTER(LEN=32) :: chunk_value
96 INTEGER(c_int) :: ierr
97
98 IF (.NOT. is_explicit) RETURN
99
100 IF (atom_chunk_size < 0) THEN
101 ierr = c_unsetenv("GAUXC_ONEDFT_ATOM_CHUNK_SIZE"//c_null_char)
102 ELSE
103 WRITE (chunk_value, '(I0)') atom_chunk_size
104 ierr = c_setenv( &
105 "GAUXC_ONEDFT_ATOM_CHUNK_SIZE"//c_null_char, &
106 trim(chunk_value)//c_null_char, &
107 1_c_int)
108 END IF
109 IF (ierr /= 0_c_int) THEN
110 CALL cp_abort(__location__, &
111 "Could not set GAUXC_ONEDFT_ATOM_CHUNK_SIZE for GauXC OneDFT/SKALA.")
112 END IF
113 END SUBROUTINE set_gauxc_onedft_atom_chunk_env
114
115! **************************************************************************************************
116!> \brief ...
117!> \param dbcsr_mat ...
118!> \param dense_mat ...
119! **************************************************************************************************
120 SUBROUTINE dbcsr_to_dense(dbcsr_mat, dense_mat)
121 USE cp_dbcsr_api, ONLY: dbcsr_get_info, dbcsr_get_matrix_type, dbcsr_iterator_type, &
122 dbcsr_iterator_start, dbcsr_iterator_next_block, dbcsr_iterator_blocks_left, &
123 dbcsr_iterator_stop, dbcsr_type_antisymmetric, dbcsr_type_symmetric
124 TYPE(dbcsr_p_type), INTENT(IN) :: dbcsr_mat
125 REAL(c_double), ALLOCATABLE, DIMENSION(:, :), &
126 INTENT(INOUT) :: dense_mat
127
128 CHARACTER :: matrix_type
129 INTEGER :: col, col_end, col_start, icol, irow, &
130 nblkcols_total, nblkrows_total, ncols, &
131 nrows, row, row_end, row_start
132 INTEGER, ALLOCATABLE, DIMENSION(:) :: c_offset, r_offset
133 INTEGER, DIMENSION(:), POINTER :: col_blk_size, row_blk_size
134 LOGICAL :: transposed
135 REAL(c_double), POINTER :: block(:, :)
136 TYPE(dbcsr_iterator_type) :: iter
137
138 CALL dbcsr_get_info(dbcsr_mat%matrix, &
139 row_blk_size=row_blk_size, &
140 col_blk_size=col_blk_size, &
141 nblkrows_total=nblkrows_total, &
142 nblkcols_total=nblkcols_total, &
143 nfullrows_total=nrows, &
144 nfullcols_total=ncols)
145 matrix_type = dbcsr_get_matrix_type(dbcsr_mat%matrix)
146
147 IF (.NOT. ALLOCATED(dense_mat)) THEN
148 ALLOCATE (dense_mat(nrows, ncols))
149 ELSE IF (.NOT. all(shape(dense_mat) == [nrows, ncols])) THEN
150 DEALLOCATE (dense_mat)
151 ALLOCATE (dense_mat(nrows, ncols))
152 ELSE
153 cpassert(all(shape(dense_mat) == [nrows, ncols]))
154 END IF
155 dense_mat = 0._dp
156
157 ALLOCATE (r_offset(nblkrows_total), c_offset(nblkcols_total))
158
159 r_offset(1) = 1
160 DO row = 2, nblkrows_total
161 r_offset(row) = r_offset(row - 1) + row_blk_size(row - 1)
162 END DO
163 c_offset(1) = 1
164 DO col = 2, nblkcols_total
165 c_offset(col) = c_offset(col - 1) + col_blk_size(col - 1)
166 END DO
167
168 CALL dbcsr_iterator_start(iter, dbcsr_mat%matrix)
169 DO WHILE (dbcsr_iterator_blocks_left(iter))
170 CALL dbcsr_iterator_next_block(iter, irow, icol, block, transposed=transposed)
171 row_start = r_offset(irow)
172 row_end = row_start + row_blk_size(irow) - 1
173 col_start = c_offset(icol)
174 col_end = col_start + col_blk_size(icol) - 1
175 IF (transposed) THEN
176 dense_mat(row_start:row_end, col_start:col_end) = transpose(block)
177 IF (irow /= icol) THEN
178 IF (matrix_type == dbcsr_type_symmetric) THEN
179 dense_mat(col_start:col_end, row_start:row_end) = block
180 ELSE IF (matrix_type == dbcsr_type_antisymmetric) THEN
181 dense_mat(col_start:col_end, row_start:row_end) = -block
182 END IF
183 END IF
184 ELSE
185 dense_mat(row_start:row_end, col_start:col_end) = block
186 IF (irow /= icol) THEN
187 IF (matrix_type == dbcsr_type_symmetric) THEN
188 dense_mat(col_start:col_end, row_start:row_end) = transpose(block)
189 ELSE IF (matrix_type == dbcsr_type_antisymmetric) THEN
190 dense_mat(col_start:col_end, row_start:row_end) = -transpose(block)
191 END IF
192 END IF
193 END IF
194 END DO
195 CALL dbcsr_iterator_stop(iter)
196
197 DEALLOCATE (r_offset, c_offset)
198
199 END SUBROUTINE dbcsr_to_dense
200
201! ******, ***********************************************************************************
202!> \brief Convert a dense symmetric matrix to a DBCSR matrix with full upper block structure.
203!> This creates all upper-triangular blocks, not just those present in a template.
204!> This is needed because GauXC computes VXC for the full dense density matrix.
205!> \param dense_mat Input dense matrix
206!> \param template_dbcsr Template DBCSR matrix for distribution and block sizes
207!> \return dbcsr_mat Output DBCSR matrix with full upper block structure
208! **************************************************************************************************
209 FUNCTION dense_to_dbcsr(dense_mat, template_dbcsr) RESULT(dbcsr_mat)
210 USE cp_dbcsr_api, ONLY: &
211 dbcsr_create, &
212 dbcsr_distribution_get, &
213 dbcsr_distribution_type, &
214 dbcsr_finalize, &
215 dbcsr_get_info, &
216 dbcsr_get_stored_coordinates, &
217 dbcsr_init_p, &
218 dbcsr_put_block, &
219 dbcsr_release, &
220 dbcsr_type_symmetric, &
221 dbcsr_work_create
222 REAL(c_double), DIMENSION(:, :), INTENT(IN) :: dense_mat
223 TYPE(dbcsr_p_type), INTENT(IN) :: template_dbcsr
224 TYPE(dbcsr_p_type) :: dbcsr_mat
225
226 INTEGER :: col, icol, irow, mynode, nblkcols_total, &
227 nblkrows_total, ncols, nrows, owner, &
228 row
229 INTEGER, ALLOCATABLE, DIMENSION(:) :: c_offset, r_offset
230 INTEGER, DIMENSION(:), POINTER :: col_blk_size, row_blk_size
231 TYPE(dbcsr_distribution_type) :: dist
232
233 CALL dbcsr_get_info(template_dbcsr%matrix, &
234 row_blk_size=row_blk_size, &
235 col_blk_size=col_blk_size, &
236 nblkrows_total=nblkrows_total, &
237 nblkcols_total=nblkcols_total, &
238 nfullrows_total=nrows, &
239 nfullcols_total=ncols, &
240 distribution=dist)
241 CALL dbcsr_distribution_get(dist, mynode=mynode)
242
243 cpassert(nrows == SIZE(dense_mat, 1))
244 cpassert(ncols == SIZE(dense_mat, 2))
245
246 CALL dbcsr_init_p(dbcsr_mat%matrix)
247 CALL dbcsr_create(dbcsr_mat%matrix, &
248 template=template_dbcsr%matrix, &
249 name="VXC from GauXC (dense)", &
250 matrix_type=dbcsr_type_symmetric)
251 CALL dbcsr_work_create(dbcsr_mat%matrix, work_mutable=.true.)
252
253 ALLOCATE (r_offset(nblkrows_total), c_offset(nblkcols_total))
254
255 r_offset(1) = 1
256 DO row = 2, nblkrows_total
257 r_offset(row) = r_offset(row - 1) + row_blk_size(row - 1)
258 END DO
259 c_offset(1) = 1
260 DO col = 2, nblkcols_total
261 c_offset(col) = c_offset(col - 1) + col_blk_size(col - 1)
262 END DO
263
264 DO irow = 1, nblkrows_total
265 DO icol = 1, nblkcols_total
266 IF (irow > icol) cycle
267 CALL dbcsr_get_stored_coordinates(dbcsr_mat%matrix, irow, icol, owner)
268 IF (owner /= mynode) cycle
269 CALL dbcsr_put_block(dbcsr_mat%matrix, irow, icol, &
270 0.5_dp*( &
271 dense_mat(r_offset(irow):r_offset(irow) + row_blk_size(irow) - 1, &
272 c_offset(icol):c_offset(icol) + col_blk_size(icol) - 1) + &
273 transpose(dense_mat(r_offset(icol):r_offset(icol) + row_blk_size(icol) - 1, &
274 c_offset(irow):c_offset(irow) + col_blk_size(irow) - 1))))
275 END DO
276 END DO
277
278 CALL dbcsr_finalize(dbcsr_mat%matrix)
279
280 DEALLOCATE (r_offset, c_offset)
281
282 END FUNCTION dense_to_dbcsr
283
284! **************************************************************************************************
285!> \brief ...
286!> \param xc_section ...
287!> \return ...
288! **************************************************************************************************
289 FUNCTION get_gauxc_functional(xc_section) RESULT(gauxc_functional_section)
290 TYPE(section_vals_type), INTENT(in), POINTER :: xc_section
291 TYPE(section_vals_type), POINTER :: gauxc_functional_section
292
293 INTEGER :: ifun
294 TYPE(section_vals_type), POINTER :: functionals, xc_fun
295
296 NULLIFY (gauxc_functional_section)
297
298 functionals => section_vals_get_subs_vals(xc_section, "XC_FUNCTIONAL")
299 IF (.NOT. ASSOCIATED(functionals)) THEN
300 cpabort("XC_FUNCTIONAL section not found")
301 END IF
302
303 ifun = 0
304 DO
305 ifun = ifun + 1
306 xc_fun => section_vals_get_subs_vals2(functionals, i_section=ifun)
307 IF (.NOT. ASSOCIATED(xc_fun)) EXIT
308 IF (xc_fun%section%name /= "GAUXC" .OR. ifun > 1) THEN
309 cpabort("GauXC functionals are mutually exclusive with any other functional.")
310 END IF
311 gauxc_functional_section => xc_fun
312 END DO
313
314 IF (.NOT. ASSOCIATED(gauxc_functional_section)) THEN
315 cpabort("No XC functional found in XC_FUNCTIONAL section")
316 END IF
317 END FUNCTION get_gauxc_functional
318
319! **************************************************************************************************
320!> \brief ...
321!> \param xc_section ...
322!> \return ...
323! **************************************************************************************************
324 FUNCTION xc_section_uses_gauxc(xc_section) RESULT(uses_gauxc)
325 TYPE(section_vals_type), INTENT(in), POINTER :: xc_section
326 LOGICAL :: uses_gauxc
327
328 INTEGER :: ifun
329 TYPE(section_vals_type), POINTER :: functionals, xc_fun
330
331 uses_gauxc = .false.
332 IF (.NOT. ASSOCIATED(xc_section)) RETURN
333
334 functionals => section_vals_get_subs_vals(xc_section, "XC_FUNCTIONAL")
335 IF (.NOT. ASSOCIATED(functionals)) RETURN
336
337 ifun = 0
338 DO
339 ifun = ifun + 1
340 xc_fun => section_vals_get_subs_vals2(functionals, i_section=ifun)
341 IF (.NOT. ASSOCIATED(xc_fun)) EXIT
342 IF (xc_fun%section%name == "GAUXC") THEN
343 uses_gauxc = .true.
344 EXIT
345 END IF
346 END DO
347
348 END FUNCTION xc_section_uses_gauxc
349
350! **************************************************************************************************
351!> \brief Reject unsupported pseudopotential variants in GauXC GAPW mode
352!> \param qs_kind_set ...
353! **************************************************************************************************
354 SUBROUTINE ensure_gauxc_gapw_all_electron(qs_kind_set)
355 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
356
357 INTEGER :: ikind
358 TYPE(gth_potential_type), POINTER :: gth_potential
359 TYPE(sgp_potential_type), POINTER :: sgp_potential
360
361 cpassert(ASSOCIATED(qs_kind_set))
362
363 DO ikind = 1, SIZE(qs_kind_set)
364 NULLIFY (gth_potential, sgp_potential)
365 CALL get_qs_kind(qs_kind_set(ikind), &
366 gth_potential=gth_potential, &
367 sgp_potential=sgp_potential)
368 IF (ASSOCIATED(gth_potential) .OR. ASSOCIATED(sgp_potential)) THEN
369 CALL cp_abort(__location__, &
370 "GauXC with METHOD GAPW currently supports all-electron potentials only. "// &
371 "Use POTENTIAL ALL for GAPW validation or METHOD GPW with pseudopotentials.")
372 END IF
373 END DO
374
375 END SUBROUTINE ensure_gauxc_gapw_all_electron
376
377! **************************************************************************************************
378!> \brief Check the current periodic scope of the CP2K-GauXC bridge
379!> \param dft_control ...
380!> \param cell ...
381!> \param qs_kind_set ...
382!> \param do_kpoints ...
383!> \param periodic_reference ...
384!> \note This path keeps isolated validation cells usable under PERIODIC XYZ.
385!> It intentionally does not implement compact periodic GauXC quadrature.
386! **************************************************************************************************
387 SUBROUTINE ensure_gauxc_periodic_reference_scope( &
388 dft_control, cell, qs_kind_set, do_kpoints, periodic_reference)
389 TYPE(dft_control_type), POINTER :: dft_control
390 TYPE(cell_type), POINTER :: cell
391 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
392 LOGICAL, INTENT(IN) :: do_kpoints, periodic_reference
393
394 INTEGER :: ikind
395 LOGICAL :: is_periodic
396 TYPE(gth_potential_type), POINTER :: gth_potential
397 TYPE(sgp_potential_type), POINTER :: sgp_potential
398
399 cpassert(ASSOCIATED(dft_control))
400 cpassert(ASSOCIATED(qs_kind_set))
401
402 is_periodic = .false.
403 IF (ASSOCIATED(cell)) is_periodic = any(cell%perd /= 0)
404
405 IF (do_kpoints) THEN
406 CALL cp_abort(__location__, &
407 "GauXC currently supports only Gamma-only density matrices in CP2K. "// &
408 "Periodic k-point density matrices require a dedicated GauXC periodic interface.")
409 END IF
410 IF (dft_control%nimages /= 1) THEN
411 CALL cp_abort(__location__, &
412 "GauXC currently supports only a single AO image in CP2K. "// &
413 "Periodic neighbour-cell AO blocks require a dedicated GauXC periodic interface.")
414 END IF
415 IF (.NOT. is_periodic) RETURN
416
417 IF (.NOT. periodic_reference) THEN
418 CALL cp_abort(__location__, &
419 "Periodic GauXC calculations in CP2K require GAUXC%PERIODIC_REFERENCE T. "// &
420 "This opt-in documents that the current path is only an isolated-cell, "// &
421 "Gamma-only, single-image METHOD GPW reference path using GauXC molecular "// &
422 "quadrature, not a dedicated periodic GauXC interface.")
423 END IF
424
425 IF (.NOT. all(cell%perd == 1)) THEN
426 CALL cp_abort(__location__, &
427 "The current GauXC isolated-cell reference path supports only PERIODIC XYZ. "// &
428 "Partial periodicity requires a dedicated GauXC periodic interface.")
429 END IF
430 IF (.NOT. dft_control%qs_control%gpw) THEN
431 CALL cp_abort(__location__, &
432 "The current GauXC isolated-cell reference path is limited to METHOD GPW with GTH "// &
433 "pseudopotentials. GAPW, GAPW_XC, and other QS methods are not supported here.")
434 END IF
435
436 DO ikind = 1, SIZE(qs_kind_set)
437 NULLIFY (gth_potential, sgp_potential)
438 CALL get_qs_kind(qs_kind_set(ikind), &
439 gth_potential=gth_potential, &
440 sgp_potential=sgp_potential)
441 IF (.NOT. ASSOCIATED(gth_potential) .OR. ASSOCIATED(sgp_potential)) THEN
442 CALL cp_abort(__location__, &
443 "The current GauXC isolated-cell reference path is limited to GTH pseudopotentials. "// &
444 "Use non-periodic all-electron GAPW validation for molecular GAPW cases.")
445 END IF
446 END DO
447
448 END SUBROUTINE ensure_gauxc_periodic_reference_scope
449
450! **************************************************************************************************
451!> \brief adds a replicated GauXC energy gradient to the local CP2K force accumulator
452!> \param exc_grad ...
453!> \param force ...
454!> \param atomic_kind_set ...
455!> \param para_env ...
456! **************************************************************************************************
457 SUBROUTINE add_gauxc_gradient_to_force(exc_grad, force, atomic_kind_set, para_env)
458 REAL(kind=dp), DIMENSION(:), INTENT(IN) :: exc_grad
459 TYPE(qs_force_type), DIMENSION(:), POINTER :: force
460 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
461 TYPE(mp_para_env_type), POINTER :: para_env
462
463 INTEGER :: ia, iatom, ikind, natom_kind
464 TYPE(atomic_kind_type), POINTER :: atomic_kind
465
466 cpassert(ASSOCIATED(force))
467 cpassert(ASSOCIATED(atomic_kind_set))
468
469 IF (para_env%mepos /= 0) RETURN
470
471 DO ikind = 1, SIZE(atomic_kind_set, 1)
472 atomic_kind => atomic_kind_set(ikind)
473 CALL get_atomic_kind(atomic_kind=atomic_kind, natom=natom_kind)
474 DO ia = 1, natom_kind
475 iatom = atomic_kind%atom_list(ia)
476 force(ikind)%rho_elec(:, ia) = force(ikind)%rho_elec(:, ia) + &
477 exc_grad(3*iatom - 2:3*iatom)
478 END DO
479 END DO
480
481 END SUBROUTINE add_gauxc_gradient_to_force
482
483! **************************************************************************************************
484!> \brief compute a GauXC XC energy for diagnostic finite differences
485!> \param particle_set_eval ...
486!> \param qs_kind_set ...
487!> \param density_scalar ...
488!> \param nspins ...
489!> \param model_name ...
490!> \param xc_fun_name ...
491!> \param grid_type ...
492!> \param radial_quadrature ...
493!> \param pruning_scheme ...
494!> \param lb_exec_space ...
495!> \param int_exec_space ...
496!> \param batch_size ...
497!> \param device_runtime_fill_fraction ...
498!> \param exc ...
499!> \param density_zeta ...
500! **************************************************************************************************
501 SUBROUTINE gauxc_xc_energy_for_particles( &
502 particle_set_eval, qs_kind_set, density_scalar, nspins, model_name, &
503 xc_fun_name, grid_type, radial_quadrature, pruning_scheme, lb_exec_space, &
504 int_exec_space, batch_size, device_runtime_fill_fraction, exc, density_zeta)
505 TYPE(particle_type), DIMENSION(:), INTENT(IN) :: particle_set_eval
506 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
507 REAL(kind=dp), DIMENSION(:, :), INTENT(IN) :: density_scalar
508 INTEGER, INTENT(IN) :: nspins
509 CHARACTER(len=*), INTENT(IN) :: model_name, xc_fun_name, grid_type, &
510 radial_quadrature, pruning_scheme, &
511 lb_exec_space, int_exec_space
512 INTEGER, INTENT(IN) :: batch_size
513 REAL(kind=dp), INTENT(IN) :: device_runtime_fill_fraction
514 REAL(kind=dp), INTENT(OUT) :: exc
515 REAL(kind=dp), DIMENSION(:, :), INTENT(IN), &
516 OPTIONAL :: density_zeta
517
518 TYPE(cp_gauxc_basisset_type) :: gauxc_basis_fd
519 TYPE(cp_gauxc_grid_type) :: gauxc_grid_fd
520 TYPE(cp_gauxc_integrator_type) :: gauxc_integrator_fd
521 TYPE(cp_gauxc_molecule_type) :: gauxc_mol_fd
522 TYPE(cp_gauxc_status_type) :: gauxc_status
523 TYPE(cp_gauxc_xc_type) :: gauxc_xc_result
524
525 gauxc_mol_fd = gauxc_create_molecule(particle_set_eval, gauxc_status)
526 CALL gauxc_check_status(gauxc_status)
527 gauxc_basis_fd = gauxc_create_basisset(qs_kind_set, particle_set_eval, gauxc_status)
528 CALL gauxc_check_status(gauxc_status)
529 gauxc_grid_fd = gauxc_create_grid( &
530 gauxc_mol_fd, &
531 gauxc_basis_fd, &
532 grid_type, &
533 radial_quadrature, &
534 pruning_scheme, &
535 lb_exec_space, &
536 batch_size, &
537 device_runtime_fill_fraction, &
538 gauxc_status, &
539 mpi_comm=mp_comm_self%get_handle())
540 CALL gauxc_check_status(gauxc_status)
541 gauxc_integrator_fd = gauxc_create_integrator( &
542 trim(xc_fun_name), &
543 gauxc_grid_fd, &
544 int_exec_space, &
545 nspins, &
546 gauxc_status)
547 CALL gauxc_check_status(gauxc_status)
548
549 IF (nspins == 1) THEN
550 gauxc_xc_result = gauxc_compute_xc( &
551 gauxc_integrator_fd, &
552 density_scalar, &
553 nspins=nspins, &
554 status=gauxc_status, &
555 model=trim(model_name))
556 ELSE
557 cpassert(nspins == 2)
558 cpassert(PRESENT(density_zeta))
559 gauxc_xc_result = gauxc_compute_xc( &
560 gauxc_integrator_fd, &
561 density_scalar, &
562 density_zeta, &
563 nspins, &
564 gauxc_status, &
565 model=trim(model_name))
566 END IF
567 CALL gauxc_check_status(gauxc_status)
568 exc = gauxc_xc_result%exc
569
570 IF (ALLOCATED(gauxc_xc_result%vxc_scalar)) DEALLOCATE (gauxc_xc_result%vxc_scalar)
571 IF (ALLOCATED(gauxc_xc_result%vxc_zeta)) DEALLOCATE (gauxc_xc_result%vxc_zeta)
572
573 CALL gauxc_destroy_integrator(gauxc_integrator_fd, gauxc_status)
574 CALL gauxc_check_status(gauxc_status)
575 CALL gauxc_destroy_grid(gauxc_grid_fd, gauxc_status)
576 CALL gauxc_check_status(gauxc_status)
577 CALL gauxc_destroy_basisset(gauxc_basis_fd, gauxc_status)
578 CALL gauxc_check_status(gauxc_status)
579 CALL gauxc_destroy_molecule(gauxc_mol_fd, gauxc_status)
580 CALL gauxc_check_status(gauxc_status)
581
582 END SUBROUTINE gauxc_xc_energy_for_particles
583
584! **************************************************************************************************
585!> \brief compute a finite-difference GauXC XC nuclear gradient at fixed density
586!> \param particle_set ...
587!> \param qs_kind_set ...
588!> \param density_scalar ...
589!> \param nspins ...
590!> \param model_name ...
591!> \param xc_fun_name ...
592!> \param grid_type ...
593!> \param radial_quadrature ...
594!> \param pruning_scheme ...
595!> \param lb_exec_space ...
596!> \param int_exec_space ...
597!> \param batch_size ...
598!> \param device_runtime_fill_fraction ...
599!> \param dx ...
600!> \param para_env ...
601!> \param exc_grad ...
602!> \param density_zeta ...
603! **************************************************************************************************
604 SUBROUTINE gauxc_xc_gradient_fd( &
605 particle_set, qs_kind_set, density_scalar, nspins, model_name, &
606 xc_fun_name, grid_type, radial_quadrature, pruning_scheme, lb_exec_space, &
607 int_exec_space, batch_size, device_runtime_fill_fraction, dx, para_env, exc_grad, &
608 density_zeta)
609 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
610 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
611 REAL(kind=dp), DIMENSION(:, :), INTENT(IN) :: density_scalar
612 INTEGER, INTENT(IN) :: nspins
613 CHARACTER(len=*), INTENT(IN) :: model_name, xc_fun_name, grid_type, &
614 radial_quadrature, pruning_scheme, &
615 lb_exec_space, int_exec_space
616 INTEGER, INTENT(IN) :: batch_size
617 REAL(kind=dp), INTENT(IN) :: device_runtime_fill_fraction, dx
618 TYPE(mp_para_env_type), POINTER :: para_env
619 REAL(kind=dp), ALLOCATABLE, DIMENSION(:), &
620 INTENT(OUT) :: exc_grad
621 REAL(kind=dp), DIMENSION(:, :), INTENT(IN), &
622 OPTIONAL :: density_zeta
623
624 INTEGER :: iatom, idir
625 REAL(kind=dp) :: xc_minus, xc_plus
626 TYPE(particle_type), ALLOCATABLE, DIMENSION(:) :: particle_set_minus, particle_set_plus
627
628 cpassert(ASSOCIATED(particle_set))
629 cpassert(dx > 0.0_dp)
630
631 ALLOCATE (exc_grad(3*SIZE(particle_set)))
632 exc_grad = 0.0_dp
633
634 IF (para_env%mepos == 0) THEN
635 ALLOCATE (particle_set_minus(SIZE(particle_set)), particle_set_plus(SIZE(particle_set)))
636
637 DO iatom = 1, SIZE(particle_set)
638 DO idir = 1, 3
639 particle_set_minus = particle_set
640 particle_set_plus = particle_set
641 particle_set_minus(iatom)%r(idir) = particle_set_minus(iatom)%r(idir) - dx
642 particle_set_plus(iatom)%r(idir) = particle_set_plus(iatom)%r(idir) + dx
643 IF (PRESENT(density_zeta)) THEN
644 CALL gauxc_xc_energy_for_particles( &
645 particle_set_plus, qs_kind_set, density_scalar, nspins, model_name, &
646 xc_fun_name, grid_type, radial_quadrature, pruning_scheme, lb_exec_space, &
647 int_exec_space, batch_size, device_runtime_fill_fraction, xc_plus, &
648 density_zeta=density_zeta)
649 CALL gauxc_xc_energy_for_particles( &
650 particle_set_minus, qs_kind_set, density_scalar, nspins, model_name, &
651 xc_fun_name, grid_type, radial_quadrature, pruning_scheme, lb_exec_space, &
652 int_exec_space, batch_size, device_runtime_fill_fraction, xc_minus, &
653 density_zeta=density_zeta)
654 ELSE
655 CALL gauxc_xc_energy_for_particles( &
656 particle_set_plus, qs_kind_set, density_scalar, nspins, model_name, &
657 xc_fun_name, grid_type, radial_quadrature, pruning_scheme, lb_exec_space, &
658 int_exec_space, batch_size, device_runtime_fill_fraction, xc_plus)
659 CALL gauxc_xc_energy_for_particles( &
660 particle_set_minus, qs_kind_set, density_scalar, nspins, model_name, &
661 xc_fun_name, grid_type, radial_quadrature, pruning_scheme, lb_exec_space, &
662 int_exec_space, batch_size, device_runtime_fill_fraction, xc_minus)
663 END IF
664 exc_grad(3*iatom - 3 + idir) = (xc_plus - xc_minus)/(2.0_dp*dx)
665 END DO
666 END DO
667
668 DEALLOCATE (particle_set_minus, particle_set_plus)
669 END IF
670
671 CALL para_env%bcast(exc_grad, 0)
672
673 END SUBROUTINE gauxc_xc_gradient_fd
674
675! **************************************************************************************************
676!> \brief finite-difference check of the molecular GauXC XC virial diagnostic
677!> \param exc_grad ...
678!> \param particle_set ...
679!> \param qs_kind_set ...
680!> \param density_scalar ...
681!> \param nspins ...
682!> \param model_name ...
683!> \param xc_fun_name ...
684!> \param grid_type ...
685!> \param radial_quadrature ...
686!> \param pruning_scheme ...
687!> \param lb_exec_space ...
688!> \param int_exec_space ...
689!> \param batch_size ...
690!> \param device_runtime_fill_fraction ...
691!> \param dx ...
692!> \param para_env ...
693!> \param density_zeta ...
694! **************************************************************************************************
695 SUBROUTINE debug_gauxc_molecular_virial( &
696 exc_grad, particle_set, qs_kind_set, density_scalar, nspins, model_name, &
697 xc_fun_name, grid_type, radial_quadrature, pruning_scheme, lb_exec_space, &
698 int_exec_space, batch_size, device_runtime_fill_fraction, dx, para_env, density_zeta)
699 REAL(kind=dp), DIMENSION(:), INTENT(IN) :: exc_grad
700 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
701 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
702 REAL(kind=dp), DIMENSION(:, :), INTENT(IN) :: density_scalar
703 INTEGER, INTENT(IN) :: nspins
704 CHARACTER(len=*), INTENT(IN) :: model_name, xc_fun_name, grid_type, &
705 radial_quadrature, pruning_scheme, &
706 lb_exec_space, int_exec_space
707 INTEGER, INTENT(IN) :: batch_size
708 REAL(kind=dp), INTENT(IN) :: device_runtime_fill_fraction, dx
709 TYPE(mp_para_env_type), POINTER :: para_env
710 REAL(kind=dp), DIMENSION(:, :), INTENT(IN), &
711 OPTIONAL :: density_zeta
712
713 INTEGER :: iatom, iw
714 REAL(kind=dp) :: analytic_trace, diff_trace, &
715 numerical_trace, xc_minus, xc_plus
716 REAL(kind=dp), DIMENSION(3) :: center, displacement, grad
717 TYPE(particle_type), ALLOCATABLE, DIMENSION(:) :: particle_set_minus, particle_set_plus
718
719 cpassert(ASSOCIATED(particle_set))
720 cpassert(SIZE(exc_grad) == 3*SIZE(particle_set))
721
722 IF (para_env%mepos /= 0) RETURN
723
724 center = 0.0_dp
725 DO iatom = 1, SIZE(particle_set)
726 center = center + particle_set(iatom)%r
727 END DO
728 center = center/real(SIZE(particle_set), dp)
729
730 ALLOCATE (particle_set_minus(SIZE(particle_set)), particle_set_plus(SIZE(particle_set)))
731 particle_set_minus = particle_set
732 particle_set_plus = particle_set
733
734 analytic_trace = 0.0_dp
735 DO iatom = 1, SIZE(particle_set)
736 grad = exc_grad(3*iatom - 2:3*iatom)
737 displacement = particle_set(iatom)%r - center
738 analytic_trace = analytic_trace + dot_product(grad, displacement)
739 particle_set_minus(iatom)%r = center + (1.0_dp - dx)*displacement
740 particle_set_plus(iatom)%r = center + (1.0_dp + dx)*displacement
741 END DO
742 analytic_trace = analytic_trace/3.0_dp
743
744 IF (PRESENT(density_zeta)) THEN
745 CALL gauxc_xc_energy_for_particles( &
746 particle_set_plus, qs_kind_set, density_scalar, nspins, model_name, &
747 xc_fun_name, grid_type, radial_quadrature, pruning_scheme, lb_exec_space, &
748 int_exec_space, batch_size, device_runtime_fill_fraction, xc_plus, &
749 density_zeta=density_zeta)
750 CALL gauxc_xc_energy_for_particles( &
751 particle_set_minus, qs_kind_set, density_scalar, nspins, model_name, &
752 xc_fun_name, grid_type, radial_quadrature, pruning_scheme, lb_exec_space, &
753 int_exec_space, batch_size, device_runtime_fill_fraction, xc_minus, &
754 density_zeta=density_zeta)
755 ELSE
756 CALL gauxc_xc_energy_for_particles( &
757 particle_set_plus, qs_kind_set, density_scalar, nspins, model_name, &
758 xc_fun_name, grid_type, radial_quadrature, pruning_scheme, lb_exec_space, &
759 int_exec_space, batch_size, device_runtime_fill_fraction, xc_plus)
760 CALL gauxc_xc_energy_for_particles( &
761 particle_set_minus, qs_kind_set, density_scalar, nspins, model_name, &
762 xc_fun_name, grid_type, radial_quadrature, pruning_scheme, lb_exec_space, &
763 int_exec_space, batch_size, device_runtime_fill_fraction, xc_minus)
764 END IF
765
766 numerical_trace = (xc_plus - xc_minus)/(2.0_dp*dx)/3.0_dp
767 diff_trace = analytic_trace - numerical_trace
768
769 iw = cp_logger_get_default_io_unit()
770 IF (iw > 0) THEN
771 WRITE (unit=iw, fmt="(/,T2,A,1X,ES11.4)") &
772 "GAUXC| Molecular XC virial finite-difference dx", dx
773 WRITE (unit=iw, fmt="(T2,A,3(1X,ES19.11))") &
774 "GAUXC| Molecular XC virial FD 1/3 Trace", &
775 analytic_trace, numerical_trace, diff_trace
776 END IF
777
778 DEALLOCATE (particle_set_minus, particle_set_plus)
779
780 END SUBROUTINE debug_gauxc_molecular_virial
781
782! **************************************************************************************************
783!> \brief prints a force-based molecular XC virial diagnostic from GauXC gradients
784!> \param exc_grad ...
785!> \param particle_set ...
786!> \param para_env ...
787! **************************************************************************************************
788 SUBROUTINE print_gauxc_molecular_virial(exc_grad, particle_set, para_env)
789 REAL(kind=dp), DIMENSION(:), INTENT(IN) :: exc_grad
790 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
791 TYPE(mp_para_env_type), POINTER :: para_env
792
793 CHARACTER(len=1), DIMENSION(3), PARAMETER :: label = ["x", "y", "z"]
794
795 INTEGER :: i, iatom, iw, j
796 REAL(kind=dp), DIMENSION(3) :: center, displacement, grad, grad_sum
797 REAL(kind=dp), DIMENSION(3, 3) :: molecular_virial
798
799 cpassert(ASSOCIATED(particle_set))
800 cpassert(SIZE(exc_grad) == 3*SIZE(particle_set))
801
802 IF (para_env%mepos /= 0) RETURN
803
804 center = 0.0_dp
805 DO iatom = 1, SIZE(particle_set)
806 center = center + particle_set(iatom)%r
807 END DO
808 center = center/real(SIZE(particle_set), dp)
809
810 grad_sum = 0.0_dp
811 molecular_virial = 0.0_dp
812 DO iatom = 1, SIZE(particle_set)
813 grad = exc_grad(3*iatom - 2:3*iatom)
814 displacement = particle_set(iatom)%r - center
815 grad_sum = grad_sum + grad
816 DO i = 1, 3
817 DO j = 1, 3
818 molecular_virial(i, j) = molecular_virial(i, j) + grad(i)*displacement(j)
819 END DO
820 END DO
821 END DO
822
823 iw = cp_logger_get_default_io_unit()
824 IF (iw <= 0) RETURN
825
826 WRITE (unit=iw, fmt="(/,T2,A)") &
827 "GAUXC| Molecular XC gradient virial diagnostic [a.u.]"
828 WRITE (unit=iw, fmt="(T2,A,T20,A,T40,A,T60,A)") "GAUXC|", "x", "y", "z"
829 DO i = 1, 3
830 WRITE (unit=iw, fmt="(T2,A,1X,A1,3(1X,ES19.11))") &
831 "GAUXC|", label(i), molecular_virial(i, :)
832 END DO
833 WRITE (unit=iw, fmt="(T2,A,1X,ES19.11)") &
834 "GAUXC| Molecular XC gradient virial 1/3 Trace", &
835 (molecular_virial(1, 1) + molecular_virial(2, 2) + molecular_virial(3, 3))/3.0_dp
836 WRITE (unit=iw, fmt="(T2,A,3(1X,ES19.11))") &
837 "GAUXC| Molecular XC gradient sum", grad_sum
838 WRITE (unit=iw, fmt="(T2,A)") &
839 "GAUXC| Diagnostic only; this is not an analytical periodic stress tensor."
840
841 END SUBROUTINE print_gauxc_molecular_virial
842
843! **************************************************************************************************
844!> \brief Return information about the Skala functional
845!> \param functional section containing the SKALA subsection
846!> \param lsd if you are using lsd or lda
847!> \param reference the reference to the article where the functional is explained
848!> \param shortform the short definition of the functional
849!> \param needs the flags corresponding to the inputs needed by this
850!> functional are set to true (the flags not needed aren't touched)
851!> \param max_deriv the maximal derivative available
852! **************************************************************************************************
853 SUBROUTINE skala_info(functional, lsd, reference, shortform, needs, max_deriv)
854 TYPE(section_vals_type), POINTER :: functional
855 LOGICAL, INTENT(in) :: lsd
856 CHARACTER(LEN=*), INTENT(OUT), OPTIONAL :: reference, shortform
857 TYPE(xc_rho_cflags_type), INTENT(inout), OPTIONAL :: needs
858 INTEGER, INTENT(out), OPTIONAL :: max_deriv
859
860 CHARACTER(len=default_path_length) :: model_key, model_name
861 CHARACTER(len=default_string_length) :: xc_fun_name
862 LOGICAL :: native_grid
863
864 CALL section_vals_val_get(functional, "FUNCTIONAL", c_val=xc_fun_name)
865 CALL section_vals_val_get(functional, "MODEL", c_val=model_name)
866 CALL section_vals_val_get(functional, "NATIVE_GRID", l_val=native_grid)
867 model_key = adjustl(model_name)
868 CALL uppercase(model_key)
869
870 IF (PRESENT(reference)) THEN
871 IF (trim(model_key) == "NONE" .OR. trim(model_key) == "") THEN
872 reference = "Functional computed by GauXC (underlying: "//trim(xc_fun_name)//")"
873 ELSE
874 reference = "Functional computed by GauXC OneDFT model "//trim(model_name)
875 END IF
876 END IF
877 IF (PRESENT(shortform)) THEN
878 IF (trim(model_key) == "NONE" .OR. trim(model_key) == "") THEN
879 shortform = "GAUXC ("//trim(xc_fun_name)//")"
880 ELSE
881 shortform = "GAUXC OneDFT"
882 END IF
883 END IF
884 IF (PRESENT(needs)) THEN
885 IF (native_grid .AND. trim(model_key) /= "NONE" .AND. trim(model_key) /= "") THEN
886 IF (lsd) THEN
887 needs%rho_spin = .true.
888 needs%drho_spin = .true.
889 needs%tau_spin = .true.
890 ELSE
891 needs%rho = .true.
892 needs%drho = .true.
893 needs%tau = .true.
894 END IF
895 ELSE
896 needs%rho = .true.
897 IF (lsd) THEN
898 needs%rho_spin = .true.
899 END IF
900 END IF
901 END IF
902 IF (PRESENT(max_deriv)) max_deriv = 1
903
904 END SUBROUTINE skala_info
905
906! GauXC uses replicated dense density and VXC matrices. The DBCSR density matrix
907! is distributed over MPI ranks, so apply_gauxc allreduces the dense copy before
908! passing it to GauXC.
909
910! **************************************************************************************************
911!> \brief ...
912!> \param qs_env ...
913!> \param xc_section ...
914!> \param calculate_forces ...
915! **************************************************************************************************
916 SUBROUTINE apply_gauxc(qs_env, xc_section, calculate_forces)
917 TYPE(qs_environment_type), INTENT(in), POINTER :: qs_env
918 TYPE(section_vals_type), INTENT(in), POINTER :: xc_section
919 LOGICAL, INTENT(IN) :: calculate_forces
920
921 CHARACTER(len=*), PARAMETER :: gapw_xc_abort_message = &
922 "GauXC with METHOD GAPW_XC is not supported yet. "// &
923 "The GAPW_XC one-center XC correction needs a dedicated GauXC design.", &
924 nonlocal_vdw_abort_message = &
925 "GauXC does not support non-local VDW_POTENTIAL corrections. "// &
926 "Use an additive PAIR_POTENTIAL dispersion correction or disable GauXC."
927 REAL(kind=dp), PARAMETER :: gapw_fd_gradient_dx = 1.0e-4_dp
928
929 CHARACTER(len=32) :: gradient_mpi_runtime_env
930 CHARACTER(len=default_path_length) :: model_key, model_name, output_path
931 CHARACTER(len=default_string_length) :: grid_key, grid_type, int_exec_space, lb_exec_space, &
932 pruning_key, pruning_scheme, radial_quadrature, skala_runtime, skala_runtime_key, &
933 xc_fun_name
934 INTEGER :: batch_size, env_status, img, ispin, &
935 natom, nimages, nspins, &
936 onedft_atom_chunk_size
937 LOGICAL :: do_kpoints, grid_explicit, hdf5_output, is_periodic, molecular_virial, &
938 molecular_virial_debug, onedft_atom_chunk_size_explicit, periodic_reference, &
939 pruning_explicit, use_fd_gradient, use_gradient_mpi_runtime, use_gradient_self_runtime, &
940 use_onedft, use_self_runtime, use_skala_model, write_hdf5_output
941 REAL(kind=dp) :: device_runtime_fill_fraction, &
942 molecular_virial_debug_dx
943 REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :) :: density_scalar, density_zeta
944 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
945 TYPE(cell_type), POINTER :: cell
946 TYPE(cp_gauxc_basisset_type) :: gauxc_basis
947 TYPE(cp_gauxc_grid_type) :: gauxc_gradient_grid_result, &
948 gauxc_grid_result
949 TYPE(cp_gauxc_integrator_type) :: gauxc_gradient_integrator_result, gauxc_integrator_result
950 TYPE(cp_gauxc_molecule_type) :: gauxc_mol
951 TYPE(cp_gauxc_status_type) :: gauxc_status
952 TYPE(cp_gauxc_xc_gradient_type) :: exc_grad
953 TYPE(cp_gauxc_xc_type) :: gauxc_xc_result
954 TYPE(dbcsr_p_type) :: vxc_zeta_tmp
955 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_vxc
956 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: rho_ao
957 TYPE(dft_control_type), POINTER :: dft_control
958 TYPE(mp_para_env_type), POINTER :: para_env
959 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
960 TYPE(qs_energy_type), POINTER :: energy
961 TYPE(qs_force_type), DIMENSION(:), POINTER :: force
962 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
963 TYPE(qs_ks_env_type), POINTER :: ks_env
964 TYPE(qs_rho_type), POINTER :: rho, rho_use, rho_xc
965 TYPE(qs_scf_env_type), POINTER :: scf_env
966 TYPE(section_vals_type), POINTER :: gauxc_functional_section
967
968 NULLIFY ( &
969 atomic_kind_set, &
970 cell, &
971 dft_control, &
972 energy, &
973 force, &
974 ks_env, &
975 matrix_vxc, &
976 para_env, &
977 particle_set, &
978 qs_kind_set, &
979 rho, &
980 rho_use, &
981 rho_xc, &
982 rho_ao, &
983 scf_env)
984
985 CALL get_qs_env( &
986 qs_env, &
987 cell=cell, &
988 dft_control=dft_control, &
989 do_kpoints=do_kpoints, &
990 energy=energy, &
991 ks_env=ks_env, &
992 matrix_vxc=matrix_vxc, &
993 natom=natom, &
994 atomic_kind_set=atomic_kind_set, &
995 force=force, &
996 para_env=para_env, &
997 particle_set=particle_set, &
998 qs_kind_set=qs_kind_set, &
999 rho=rho, &
1000 rho_xc=rho_xc, &
1001 scf_env=scf_env)
1002
1003 IF (dft_control%qs_control%gapw_xc) THEN
1004 cpabort(gapw_xc_abort_message)
1005 END IF
1006 IF (dft_control%qs_control%gapw) THEN
1007 CALL ensure_gauxc_gapw_all_electron(qs_kind_set)
1008 END IF
1009 cpassert(ASSOCIATED(rho))
1010 rho_use => rho
1011 CALL qs_rho_get( &
1012 rho_use, &
1013 rho_ao_kp=rho_ao)
1014
1015 nimages = dft_control%nimages
1016 nspins = dft_control%nspins
1017 is_periodic = .false.
1018 IF (ASSOCIATED(cell)) is_periodic = any(cell%perd /= 0)
1019
1020 IF (ASSOCIATED(qs_env%dispersion_env)) THEN
1021 IF (qs_env%dispersion_env%type == xc_vdw_fun_nonloc) THEN
1022 cpabort(nonlocal_vdw_abort_message)
1023 END IF
1024 END IF
1025 NULLIFY (vxc_zeta_tmp%matrix)
1026
1027 gauxc_functional_section => get_gauxc_functional(xc_section)
1028 CALL section_vals_val_get( &
1029 gauxc_functional_section, &
1030 "FUNCTIONAL", &
1031 c_val=xc_fun_name)
1032 CALL section_vals_val_get( &
1033 gauxc_functional_section, &
1034 "MODEL", &
1035 c_val=model_name)
1036 CALL section_vals_val_get( &
1037 gauxc_functional_section, &
1038 "GRID", &
1039 c_val=grid_type, &
1040 explicit=grid_explicit)
1041 CALL section_vals_val_get( &
1042 gauxc_functional_section, &
1043 "RADIAL_QUADRATURE", &
1044 c_val=radial_quadrature)
1045 CALL section_vals_val_get( &
1046 gauxc_functional_section, &
1047 "PRUNING_SCHEME", &
1048 c_val=pruning_scheme, &
1049 explicit=pruning_explicit)
1050 CALL section_vals_val_get( &
1051 gauxc_functional_section, &
1052 "BATCH_SIZE", &
1053 i_val=batch_size)
1054 CALL section_vals_val_get( &
1055 gauxc_functional_section, &
1056 "DEVICE_RUNTIME_FILL_FRACTION", &
1057 r_val=device_runtime_fill_fraction)
1058 CALL section_vals_val_get( &
1059 gauxc_functional_section, &
1060 "ONEDFT_ATOM_CHUNK_SIZE", &
1061 i_val=onedft_atom_chunk_size, &
1062 explicit=onedft_atom_chunk_size_explicit)
1063 CALL section_vals_val_get( &
1064 gauxc_functional_section, &
1065 "PERIODIC_REFERENCE", &
1066 l_val=periodic_reference)
1067 CALL section_vals_val_get( &
1068 gauxc_functional_section, &
1069 "MOLECULAR_VIRIAL", &
1070 l_val=molecular_virial)
1071 CALL section_vals_val_get( &
1072 gauxc_functional_section, &
1073 "MOLECULAR_VIRIAL_DEBUG", &
1074 l_val=molecular_virial_debug)
1075 CALL section_vals_val_get( &
1076 gauxc_functional_section, &
1077 "MOLECULAR_VIRIAL_DEBUG_DX", &
1078 r_val=molecular_virial_debug_dx)
1079 CALL section_vals_val_get( &
1080 gauxc_functional_section, &
1081 "LB_EXECUTION_SPACE", &
1082 c_val=lb_exec_space)
1083 CALL section_vals_val_get( &
1084 gauxc_functional_section, &
1085 "INT_EXECUTION_SPACE", &
1086 c_val=int_exec_space)
1087 CALL section_vals_val_get( &
1088 gauxc_functional_section, &
1089 "SKALA_RUNTIME", &
1090 c_val=skala_runtime)
1091 CALL section_vals_val_get( &
1092 gauxc_functional_section, &
1093 "OUTPUT_PATH", &
1094 c_val=output_path)
1095
1096 model_key = adjustl(model_name)
1097 CALL uppercase(model_key)
1098 skala_runtime_key = adjustl(skala_runtime)
1099 CALL uppercase(skala_runtime_key)
1100 use_onedft = (trim(model_key) /= "" .AND. trim(model_key) /= "NONE")
1101 use_skala_model = (index(trim(model_key), "SKALA") > 0)
1102 IF (device_runtime_fill_fraction <= 0.0_dp .OR. device_runtime_fill_fraction > 1.0_dp) THEN
1103 CALL cp_abort(__location__, &
1104 "GAUXC%DEVICE_RUNTIME_FILL_FRACTION must be > 0 and <= 1.")
1105 END IF
1106 IF (onedft_atom_chunk_size < -1) THEN
1107 CALL cp_abort(__location__, &
1108 "GAUXC%ONEDFT_ATOM_CHUNK_SIZE must be -1, zero, or positive.")
1109 END IF
1110 IF (molecular_virial_debug) THEN
1111 IF (molecular_virial_debug_dx <= 0.0_dp) THEN
1112 CALL cp_abort(__location__, &
1113 "GauXC MOLECULAR_VIRIAL_DEBUG_DX must be positive.")
1114 END IF
1115 molecular_virial = .true.
1116 END IF
1117 CALL ensure_gauxc_periodic_reference_scope( &
1118 dft_control, cell, qs_kind_set, do_kpoints, periodic_reference)
1119 IF (is_periodic .AND. periodic_reference .AND. para_env%mepos == 0) THEN
1120 IF (ASSOCIATED(scf_env)) THEN
1121 IF (scf_env%iter_count == 1) THEN
1122 CALL cp_warn( &
1123 __location__, &
1124 "GAUXC%PERIODIC_REFERENCE uses GauXC molecular quadrature for isolated validation "// &
1125 "cells. Compact periodic materials require a dedicated periodic GauXC interface.")
1126 END IF
1127 END IF
1128 END IF
1129 IF (dft_control%qs_control%gapw_xc .AND. use_onedft) THEN
1130 CALL cp_abort(__location__, &
1131 "GauXC OneDFT/SKALA with METHOD GAPW_XC is not implemented. "// &
1132 "The GAPW_XC one-center XC correction must be evaluated by the same GauXC model.")
1133 END IF
1134 IF (use_onedft) THEN
1135 IF (has_nlcc(qs_kind_set)) THEN
1136 CALL cp_abort(__location__, &
1137 "GauXC OneDFT/SKALA with NLCC pseudopotentials is not implemented. "// &
1138 "The frozen core density would need a SKALA-consistent feature definition.")
1139 END IF
1140 END IF
1141 IF (use_onedft) THEN
1142 CALL set_gauxc_onedft_atom_chunk_env( &
1143 onedft_atom_chunk_size, onedft_atom_chunk_size_explicit)
1144 IF (.NOT. grid_explicit) grid_type = "SUPERFINE"
1145 IF (.NOT. pruning_explicit) pruning_scheme = "UNPRUNED"
1146
1147 grid_key = adjustl(grid_type)
1148 pruning_key = adjustl(pruning_scheme)
1149 CALL uppercase(grid_key)
1150 CALL uppercase(pruning_key)
1151 IF (use_skala_model .AND. (calculate_forces .OR. molecular_virial) .AND. &
1152 (trim(grid_key) /= "SUPERFINE" .OR. trim(pruning_key) /= "UNPRUNED")) THEN
1153 CALL cp_warn( &
1154 __location__, &
1155 "GauXC OneDFT/SKALA nuclear gradients are sensitive to the GauXC molecular grid. "// &
1156 "Use GRID SUPERFINE and PRUNING_SCHEME UNPRUNED for quantitative force checks.")
1157 END IF
1158 IF (trim(model_key) == "SKALA") THEN
1159 CALL get_environment_variable("GAUXC_SKALA_MODEL", model_name, status=env_status)
1160 IF (env_status /= 0 .OR. len_trim(model_name) == 0) THEN
1161 cpabort("MODEL SKALA requires the GAUXC_SKALA_MODEL environment variable")
1162 END IF
1163 END IF
1164 END IF
1165 SELECT CASE (trim(skala_runtime_key))
1166 CASE ("AUTO")
1167 use_self_runtime = use_skala_model .AND. para_env%num_pe > 1 .AND. nspins > 1
1168 CASE ("MPI")
1169 use_self_runtime = .false.
1170 CASE ("SELF")
1171 use_self_runtime = use_skala_model .AND. para_env%num_pe > 1
1172 CASE DEFAULT
1173 CALL cp_abort(__location__, "Unknown GAUXC%SKALA_RUNTIME value.")
1174 END SELECT
1175 IF (.NOT. use_skala_model) use_self_runtime = .false.
1176 use_gradient_self_runtime = calculate_forces .AND. use_onedft .AND. &
1177 para_env%num_pe > 1 .AND. .NOT. use_self_runtime
1178 IF (use_skala_model .AND. para_env%num_pe > 1 .AND. .NOT. use_self_runtime .AND. &
1179 para_env%mepos == 0 .AND. ASSOCIATED(scf_env)) THEN
1180 IF (scf_env%iter_count == 1) THEN
1181 CALL cp_warn( &
1182 __location__, &
1183 "GAUXC%SKALA_RUNTIME uses the MPI communicator for energy/VXC. "// &
1184 "SKALA Torch atom chunks can be distributed across MPI ranks; "// &
1185 "set GAUXC_ONEDFT_DISTRIBUTED_TORCH=0 to force rank-0 Torch inference.")
1186 END IF
1187 END IF
1188 use_gradient_mpi_runtime = .false.
1189 CALL get_environment_variable("GAUXC_GRADIENT_MPI_RUNTIME", gradient_mpi_runtime_env, &
1190 status=env_status)
1191 IF (env_status == 0) THEN
1192 CALL uppercase(gradient_mpi_runtime_env)
1193 SELECT CASE (trim(gradient_mpi_runtime_env))
1194 CASE ("", "0", "FALSE", "F", "OFF", "AUTO")
1195 use_gradient_mpi_runtime = .false.
1196 CASE ("1", "TRUE", "T", "ON", "MPI")
1197 use_gradient_mpi_runtime = .true.
1198 CASE DEFAULT
1199 CALL cp_abort(__location__, &
1200 "GAUXC_GRADIENT_MPI_RUNTIME must be 0/1, TRUE/FALSE, ON/OFF, or MPI.")
1201 END SELECT
1202 END IF
1203
1204 gauxc_mol = gauxc_create_molecule( &
1205 particle_set, &
1206 gauxc_status)
1207 CALL gauxc_check_status(gauxc_status)
1208 gauxc_basis = gauxc_create_basisset( &
1209 qs_kind_set, &
1210 particle_set, &
1211 gauxc_status)
1212 CALL gauxc_check_status(gauxc_status)
1213 hdf5_output = (trim(output_path) /= "")
1214 write_hdf5_output = hdf5_output .AND. para_env%mepos == 0
1215 IF (write_hdf5_output .AND. ASSOCIATED(scf_env)) THEN
1216 write_hdf5_output = scf_env%iter_count == 1
1217 END IF
1218 IF (write_hdf5_output) THEN
1219 CALL gauxc_write_molecule_hdf5( &
1220 gauxc_mol, &
1221 output_path, &
1222 "molecule.h5", &
1223 "molecule", &
1224 gauxc_status)
1225 CALL gauxc_check_status(gauxc_status)
1226 CALL gauxc_write_basisset_hdf5( &
1227 gauxc_basis, &
1228 output_path, &
1229 "basisset.h5", &
1230 "basisset", &
1231 gauxc_status)
1232 CALL gauxc_check_status(gauxc_status)
1233 END IF
1234 use_fd_gradient = dft_control%qs_control%gapw .AND. calculate_forces .AND. &
1235 (use_skala_model .OR. gauxc_basis%max_l > 3)
1236 IF (use_gradient_mpi_runtime) THEN
1237 use_gradient_self_runtime = .false.
1238 END IF
1239 IF (use_fd_gradient .AND. para_env%mepos == 0) THEN
1240 CALL cp_warn( &
1241 __location__, &
1242 "Using finite-difference GauXC XC gradients for METHOD GAPW with SKALA or "// &
1243 "all-electron basis functions beyond f shells. The upstream analytical GauXC "// &
1244 "gradient path is not yet reliable for this case.")
1245 END IF
1246 IF (use_self_runtime) THEN
1247 ! SKALA currently needs a replicated molecular runtime for reproducible
1248 ! open-shell densities across CP2K MPI ranks.
1249 gauxc_grid_result = gauxc_create_grid( &
1250 gauxc_mol, &
1251 gauxc_basis, &
1252 grid_type, &
1253 radial_quadrature, &
1254 pruning_scheme, &
1255 lb_exec_space, &
1256 batch_size, &
1257 device_runtime_fill_fraction, &
1258 gauxc_status, &
1259 mpi_comm=mp_comm_self%get_handle())
1260 ELSE
1261 ! Use the QS force-evaluation communicator rather than GauXC's global
1262 ! runtime. In mixed CDFT the diabatic states can be built on disjoint
1263 ! MPI subgroups; using the global communicator would make GauXC wait
1264 ! for ranks that are working on another state.
1265 gauxc_grid_result = gauxc_create_grid( &
1266 gauxc_mol, &
1267 gauxc_basis, &
1268 grid_type, &
1269 radial_quadrature, &
1270 pruning_scheme, &
1271 lb_exec_space, &
1272 batch_size, &
1273 device_runtime_fill_fraction, &
1274 gauxc_status, &
1275 mpi_comm=para_env%get_handle())
1276 END IF
1277 CALL gauxc_check_status(gauxc_status)
1278 gauxc_integrator_result = gauxc_create_integrator( &
1279 trim(xc_fun_name), &
1280 gauxc_grid_result, &
1281 int_exec_space, &
1282 nspins, &
1283 gauxc_status)
1284 CALL gauxc_check_status(gauxc_status)
1285
1286 IF (use_gradient_self_runtime) THEN
1287 ! Upstream GauXC does not yet support OneDFT/SKALA nuclear gradients
1288 ! on an MPI runtime. Keep the energy/VXC path on the normal MPI
1289 ! runtime and use an isolated runtime only for the replicated gradient.
1290 gauxc_gradient_grid_result = gauxc_create_grid( &
1291 gauxc_mol, &
1292 gauxc_basis, &
1293 grid_type, &
1294 radial_quadrature, &
1295 pruning_scheme, &
1296 lb_exec_space, &
1297 batch_size, &
1298 device_runtime_fill_fraction, &
1299 gauxc_status, &
1300 mpi_comm=mp_comm_self%get_handle())
1301 CALL gauxc_check_status(gauxc_status)
1302 gauxc_gradient_integrator_result = gauxc_create_integrator( &
1303 trim(xc_fun_name), &
1304 gauxc_gradient_grid_result, &
1305 int_exec_space, &
1306 nspins, &
1307 gauxc_status)
1308 CALL gauxc_check_status(gauxc_status)
1309 END IF
1310
1311 IF (qs_env%run_rtp) THEN
1312 cpabort("GAUXC XC energy currently does not support real-time propagation")
1313 END IF
1314
1315 energy%exc = 0
1316
1317 IF (ASSOCIATED(matrix_vxc)) CALL dbcsr_deallocate_matrix_set(matrix_vxc)
1318 CALL dbcsr_allocate_matrix_set(matrix_vxc, nspins)
1319
1320 DO img = 1, nimages
1321 IF (img > 1) THEN
1322 cpabort("UNIMPLEMENTED: Handling nimg>1 in k-point integration")
1323 END IF
1324 CALL dbcsr_to_dense(rho_ao(1, img), density_scalar)
1325 CALL para_env%sum(density_scalar)
1326 IF (nspins == 1) THEN
1327 gauxc_xc_result = gauxc_compute_xc( &
1328 gauxc_integrator_result, &
1329 density_scalar, &
1330 nspins=nspins, &
1331 status=gauxc_status, &
1332 model=trim(model_name))
1333 CALL gauxc_check_status(gauxc_status)
1334 IF (calculate_forces) THEN
1335 IF (use_fd_gradient) THEN
1336 CALL gauxc_xc_gradient_fd( &
1337 particle_set, qs_kind_set, density_scalar, nspins, model_name, &
1338 xc_fun_name, grid_type, radial_quadrature, pruning_scheme, &
1339 lb_exec_space, int_exec_space, batch_size, &
1340 device_runtime_fill_fraction, gapw_fd_gradient_dx, para_env, &
1341 exc_grad%exc_grad)
1342 ELSE IF (use_gradient_self_runtime) THEN
1343 exc_grad = gauxc_compute_xc_gradient( &
1344 gauxc_gradient_integrator_result, &
1345 density_scalar, &
1346 nspins=nspins, &
1347 natom=natom, &
1348 status=gauxc_status, &
1349 model=trim(model_name))
1350 ELSE
1351 exc_grad = gauxc_compute_xc_gradient( &
1352 gauxc_integrator_result, &
1353 density_scalar, &
1354 nspins=nspins, &
1355 natom=natom, &
1356 status=gauxc_status, &
1357 model=trim(model_name))
1358 END IF
1359 CALL gauxc_check_status(gauxc_status)
1360 CALL add_gauxc_gradient_to_force( &
1361 exc_grad%exc_grad, &
1362 force, &
1363 atomic_kind_set, &
1364 para_env)
1365 IF (molecular_virial) THEN
1366 CALL print_gauxc_molecular_virial(exc_grad%exc_grad, particle_set, para_env)
1367 END IF
1368 IF (molecular_virial_debug) THEN
1369 CALL debug_gauxc_molecular_virial( &
1370 exc_grad%exc_grad, particle_set, qs_kind_set, density_scalar, nspins, &
1371 model_name, xc_fun_name, grid_type, radial_quadrature, pruning_scheme, &
1372 lb_exec_space, int_exec_space, batch_size, device_runtime_fill_fraction, &
1373 molecular_virial_debug_dx, para_env)
1374 END IF
1375 DEALLOCATE (exc_grad%exc_grad)
1376 END IF
1377 ELSE
1378 cpassert(nspins == 2)
1379 ! In here:
1380 ! scalar <- rho_ao(1, :) + rho_ao(2, :)
1381 ! zeta <- rho_ao(1, :) - rho_ao(2, :)
1382 CALL dbcsr_to_dense(rho_ao(2, img), density_zeta)
1383 CALL para_env%sum(density_zeta)
1384 ! Do NOT reorder the following lines!
1385 density_scalar(:, :) = density_scalar(:, :) + density_zeta(:, :)
1386 ! Factor two because the next line is evaluated after the above line.
1387 ! We need to subtract density_zeta once to undo the above line and
1388 ! a second time because that is what UKS requires.
1389 ! This style lowers memory footprint.
1390 density_zeta(:, :) = density_scalar(:, :) - 2.0_dp*density_zeta(:, :)
1391 gauxc_xc_result = gauxc_compute_xc( &
1392 gauxc_integrator_result, &
1393 density_scalar, &
1394 density_zeta, &
1395 nspins, &
1396 gauxc_status, &
1397 model=trim(model_name))
1398 CALL gauxc_check_status(gauxc_status)
1399 IF (calculate_forces) THEN
1400 IF (use_fd_gradient) THEN
1401 CALL gauxc_xc_gradient_fd( &
1402 particle_set, qs_kind_set, density_scalar, nspins, model_name, &
1403 xc_fun_name, grid_type, radial_quadrature, pruning_scheme, &
1404 lb_exec_space, int_exec_space, batch_size, &
1405 device_runtime_fill_fraction, gapw_fd_gradient_dx, para_env, &
1406 exc_grad%exc_grad, density_zeta=density_zeta)
1407 ELSE IF (use_gradient_self_runtime) THEN
1408 exc_grad = gauxc_compute_xc_gradient( &
1409 gauxc_gradient_integrator_result, &
1410 density_scalar, &
1411 density_zeta, &
1412 nspins, &
1413 natom, &
1414 gauxc_status, &
1415 model=trim(model_name))
1416 ELSE
1417 exc_grad = gauxc_compute_xc_gradient( &
1418 gauxc_integrator_result, &
1419 density_scalar, &
1420 density_zeta, &
1421 nspins, &
1422 natom, &
1423 gauxc_status, &
1424 model=trim(model_name))
1425 END IF
1426 CALL gauxc_check_status(gauxc_status)
1427 CALL add_gauxc_gradient_to_force( &
1428 exc_grad%exc_grad, &
1429 force, &
1430 atomic_kind_set, &
1431 para_env)
1432 IF (molecular_virial) THEN
1433 CALL print_gauxc_molecular_virial(exc_grad%exc_grad, particle_set, para_env)
1434 END IF
1435 IF (molecular_virial_debug) THEN
1436 CALL debug_gauxc_molecular_virial( &
1437 exc_grad%exc_grad, particle_set, qs_kind_set, density_scalar, nspins, &
1438 model_name, xc_fun_name, grid_type, radial_quadrature, pruning_scheme, &
1439 lb_exec_space, int_exec_space, batch_size, device_runtime_fill_fraction, &
1440 molecular_virial_debug_dx, para_env, density_zeta=density_zeta)
1441 END IF
1442 DEALLOCATE (exc_grad%exc_grad)
1443 END IF
1444 END IF
1445
1446 energy%exc = energy%exc + gauxc_xc_result%exc
1447
1448 IF (nspins == 1) THEN
1449 IF (img == 1) THEN
1450 matrix_vxc(1) = dense_to_dbcsr(gauxc_xc_result%vxc_scalar, rho_ao(1, img))
1451 ELSE
1452 cpabort("UNIMPLEMENTED: Handling multiple result matrices in k-point integration")
1453 END IF
1454 ELSE
1455 cpassert(nspins == 2)
1456 ! Transform derivatives from total/spin density back to alpha/beta channels.
1457 vxc_zeta_tmp = dense_to_dbcsr(gauxc_xc_result%vxc_zeta, rho_ao(1, img))
1458 IF (img == 1) THEN
1459 DO ispin = 1, 2
1460 matrix_vxc(ispin) = dense_to_dbcsr(gauxc_xc_result%vxc_scalar, rho_ao(ispin, 1))
1461 CALL dbcsr_add( &
1462 matrix_vxc(ispin)%matrix, &
1463 vxc_zeta_tmp%matrix, &
1464 1.0_dp, &
1465 ! 1.0 for ispin==1, -1.0 for ispin==2
1466 1.0_dp - real(ispin - 1, dp)*2.0_dp)
1467 END DO
1468 ELSE
1469 cpabort("UNIMPLEMENTED: Handling multiple result matrices in k-point integration")
1470 END IF
1471 CALL dbcsr_release(vxc_zeta_tmp%matrix)
1472 DEALLOCATE (vxc_zeta_tmp%matrix)
1473 END IF
1474 END DO
1475
1476 DEALLOCATE (density_scalar)
1477 IF (ALLOCATED(density_zeta)) DEALLOCATE (density_zeta)
1478 DEALLOCATE (gauxc_xc_result%vxc_scalar)
1479 IF (ALLOCATED(gauxc_xc_result%vxc_zeta)) DEALLOCATE (gauxc_xc_result%vxc_zeta)
1480
1481 CALL set_ks_env(ks_env, matrix_vxc=matrix_vxc)
1482 DO ispin = 1, nspins
1483 CALL dbcsr_finalize(matrix_vxc(ispin)%matrix)
1484 END DO
1485
1486 IF (use_gradient_self_runtime) THEN
1487 CALL gauxc_destroy_integrator(gauxc_gradient_integrator_result, gauxc_status)
1488 CALL gauxc_check_status(gauxc_status)
1489 CALL gauxc_destroy_grid(gauxc_gradient_grid_result, gauxc_status)
1490 CALL gauxc_check_status(gauxc_status)
1491 END IF
1492 CALL gauxc_destroy_integrator(gauxc_integrator_result, gauxc_status)
1493 CALL gauxc_check_status(gauxc_status)
1494 CALL gauxc_destroy_grid(gauxc_grid_result, gauxc_status)
1495 CALL gauxc_check_status(gauxc_status)
1496 CALL gauxc_destroy_basisset(gauxc_basis, gauxc_status)
1497 CALL gauxc_check_status(gauxc_status)
1498 CALL gauxc_destroy_molecule(gauxc_mol, gauxc_status)
1499 CALL gauxc_check_status(gauxc_status)
1500
1501 END SUBROUTINE apply_gauxc
1502
1503END MODULE xc_gauxc_functional
cp_dbcsr_api::dbcsr_create
Definition cp_dbcsr_api.F:194
cp_dbcsr_operations::dbcsr_allocate_matrix_set
Definition cp_dbcsr_operations.F:77
cp_dbcsr_operations::dbcsr_deallocate_matrix_set
Definition cp_dbcsr_operations.F:85
atomic_kind_types
Define the atomic kind types and their sub types.
Definition atomic_kind_types.F:23
atomic_kind_types::get_atomic_kind
subroutine, public get_atomic_kind(atomic_kind, fist_potential, element_symbol, name, mass, kind_number, natom, atom_list, rcov, rvdw, z, qeff, apol, cpol, mm_radius, shell, shell_active, damping)
Get attributes of an atomic kind.
Definition atomic_kind_types.F:138
cell_types
Handles all functions related to the CELL.
Definition cell_types.F:15
cp_control_types
Defines control structures, which contain the parameters and the settings for the DFT-based calculati...
Definition cp_control_types.F:12
cp_dbcsr_api
Definition cp_dbcsr_api.F:8
cp_dbcsr_api::dbcsr_get_matrix_type
character function, public dbcsr_get_matrix_type(matrix)
...
Definition cp_dbcsr_api.F:860
cp_dbcsr_api::dbcsr_iterator_blocks_left
logical function, public dbcsr_iterator_blocks_left(iterator)
...
Definition cp_dbcsr_api.F:943
cp_dbcsr_api::dbcsr_iterator_stop
subroutine, public dbcsr_iterator_stop(iterator)
...
Definition cp_dbcsr_api.F:1049
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:807
cp_dbcsr_api::dbcsr_get_stored_coordinates
subroutine, public dbcsr_get_stored_coordinates(matrix, row, column, processor)
...
Definition cp_dbcsr_api.F:910
cp_dbcsr_api::dbcsr_init_p
subroutine, public dbcsr_init_p(matrix)
...
Definition cp_dbcsr_api.F:207
cp_dbcsr_api::dbcsr_work_create
subroutine, public dbcsr_work_create(matrix, nblks_guess, sizedata_guess, n, work_mutable)
...
Definition cp_dbcsr_api.F:1306
cp_dbcsr_api::dbcsr_iterator_next_block
subroutine, public dbcsr_iterator_next_block(iterator, row, column, block, block_number_argument_has_been_removed, row_size, col_size, row_offset, col_offset, transposed)
...
Definition cp_dbcsr_api.F:970
cp_dbcsr_api::dbcsr_finalize
subroutine, public dbcsr_finalize(matrix)
...
Definition cp_dbcsr_api.F:672
cp_dbcsr_api::dbcsr_iterator_start
subroutine, public dbcsr_iterator_start(iterator, matrix, shared, dynamic, dynamic_byrows)
...
Definition cp_dbcsr_api.F:1011
cp_dbcsr_api::dbcsr_release
subroutine, public dbcsr_release(matrix)
...
Definition cp_dbcsr_api.F:1141
cp_dbcsr_api::dbcsr_put_block
subroutine, public dbcsr_put_block(matrix, row, col, block, summation)
...
Definition cp_dbcsr_api.F:1124
cp_dbcsr_api::dbcsr_add
subroutine, public dbcsr_add(matrix_a, matrix_b, alpha_scalar, beta_scalar)
...
Definition cp_dbcsr_api.F:253
cp_dbcsr_api::dbcsr_distribution_get
subroutine, public dbcsr_distribution_get(dist, row_dist, col_dist, nrows, ncols, has_threads, group, mynode, numnodes, nprows, npcols, myprow, mypcol, pgrid, subgroups_defined, prow_group, pcol_group)
...
Definition cp_dbcsr_api.F:571
cp_dbcsr_operations
DBCSR operations in CP2K.
Definition cp_dbcsr_operations.F:18
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_get_default_io_unit
integer function, public cp_logger_get_default_io_unit(logger)
returns the unit nr for the ionode (-1 on all other processors) skips as well checks if the procs cal...
Definition cp_log_handling.F:515
external_potential_types
Definition of the atomic potential types.
Definition external_potential_types.F:14
input_constants
collects all constants needed in input so that they can be used without circular dependencies
Definition input_constants.F:17
input_constants::xc_vdw_fun_nonloc
integer, parameter, public xc_vdw_fun_nonloc
Definition input_constants.F:615
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_vals2
type(section_vals_type) function, pointer, public section_vals_get_subs_vals2(section_vals, i_section, i_rep_section)
returns the values of the n-th non default subsection (null if no such section exists (not so many no...
Definition input_section_types.F:786
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_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
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
message_passing::mp_comm_self
type(mp_comm_type), parameter, public mp_comm_self
Definition message_passing.F:792
particle_types
Define the data structure for the particle information.
Definition particle_types.F:19
qs_energy_types
Definition qs_energy_types.F:14
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, mimic, 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, sab_cneo, 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, xcint_weights, 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, rhoz_cneo_set, ecoul_1c, rho0_s_rs, rho0_s_gs, rhoz_cneo_s_rs, rhoz_cneo_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:530
qs_force_types
Definition qs_force_types.F:13
qs_kind_types
Define the quickstep kind type and their sub types.
Definition qs_kind_types.F:23
qs_kind_types::has_nlcc
logical function, public has_nlcc(qs_kind_set)
finds if a given qs run needs to use nlcc
Definition qs_kind_types.F:3973
qs_kind_types::get_qs_kind
subroutine, public get_qs_kind(qs_kind, basis_set, basis_type, ncgf, nsgf, all_potential, tnadd_potential, gth_potential, sgp_potential, upf_potential, cneo_potential, se_parameter, dftb_parameter, xtb_parameter, dftb3_param, zatom, zeff, elec_conf, mao, lmax_dftb, alpha_core_charge, ccore_charge, core_charge, core_charge_radius, paw_proj_set, paw_atom, hard_radius, hard0_radius, max_rad_local, covalent_radius, vdw_radius, gpw_type_forced, harmonics, max_iso_not0, max_s_harm, grid_atom, ngrid_ang, ngrid_rad, lmax_rho0, dft_plus_u_atom, l_of_dft_plus_u, n_of_dft_plus_u, u_minus_j, u_of_dft_plus_u, j_of_dft_plus_u, alpha_of_dft_plus_u, beta_of_dft_plus_u, j0_of_dft_plus_u, occupation_of_dft_plus_u, dispersion, bs_occupation, magnetization, no_optimize, addel, laddel, naddel, orbitals, max_scf, eps_scf, smear, u_ramping, u_minus_j_target, eps_u_ramping, init_u_ramping_each_scf, reltmat, ghost, monovalent, floating, name, element_symbol, pao_basis_size, pao_model_file, pao_potentials, pao_descriptors, nelec)
Get attributes of an atomic kind.
Definition qs_kind_types.F:468
qs_ks_types
Definition qs_ks_types.F:15
qs_ks_types::set_ks_env
subroutine, public set_ks_env(ks_env, v_hartree_rspace, s_mstruct_changed, rho_changed, exc_accint, potential_changed, forces_up_to_date, complex_ks, matrix_h, matrix_h_im, matrix_ks, matrix_ks_im, matrix_vxc, kinetic, matrix_s, matrix_s_ri_aux, matrix_w, matrix_p_mp2, matrix_p_mp2_admm, matrix_h_kp, matrix_h_im_kp, matrix_ks_kp, matrix_vxc_kp, kinetic_kp, matrix_s_kp, matrix_w_kp, matrix_s_ri_aux_kp, matrix_ks_im_kp, vppl, xcint_weights, rho_core, rho_nlcc, rho_nlcc_g, vee, neighbor_list_id, kpoints, sab_orb, sab_all, sac_ae, sac_ppl, sac_lri, sap_ppnl, sap_oce, sab_lrc, sab_se, sab_xtbe, sab_tbe, sab_core, sab_xb, sab_xtb_pp, sab_xtb_nonbond, sab_vdw, sab_scp, sab_almo, sab_kp, sab_kp_nosym, sab_cneo, task_list, task_list_soft, subsys, dft_control, dbcsr_dist, distribution_2d, pw_env, para_env, blacs_env)
...
Definition qs_ks_types.F:587
qs_rho_types
superstucture that hold various representations of the density and keeps track of which ones are vali...
Definition qs_rho_types.F:18
qs_rho_types::qs_rho_get
subroutine, public qs_rho_get(rho_struct, rho_ao, rho_ao_im, rho_ao_kp, rho_ao_im_kp, rho_r, drho_r, rho_g, drho_g, tau_r, tau_g, rho_r_valid, drho_r_valid, rho_g_valid, drho_g_valid, tau_r_valid, tau_g_valid, tot_rho_r, tot_rho_g, rho_r_sccs, soft_valid, complex_rho_ao)
returns info about the density described by this object. If some representation is not available an e...
Definition qs_rho_types.F:229
qs_scf_types
module that contains the definitions of the scf types
Definition qs_scf_types.F:14
string_utilities
Utilities for string manipulations.
Definition string_utilities.F:16
string_utilities::uppercase
elemental subroutine, public uppercase(string)
Convert all lower case characters in a string to upper case.
Definition string_utilities.F:3362
xc_gauxc_functional
Definition xc_gauxc_functional.F:8
xc_gauxc_functional::xc_section_uses_gauxc
logical function, public xc_section_uses_gauxc(xc_section)
...
Definition xc_gauxc_functional.F:325
xc_gauxc_functional::skala_info
subroutine, public skala_info(functional, lsd, reference, shortform, needs, max_deriv)
Return information about the Skala functional.
Definition xc_gauxc_functional.F:854
xc_gauxc_functional::apply_gauxc
subroutine, public apply_gauxc(qs_env, xc_section, calculate_forces)
...
Definition xc_gauxc_functional.F:917
xc_rho_cflags_types
contains the structure
Definition xc_rho_cflags_types.F:14
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:60
cp_control_types::dft_control_type
Definition cp_control_types.F:743
cp_dbcsr_api::dbcsr_distribution_type
Definition cp_dbcsr_api.F:182
cp_dbcsr_api::dbcsr_iterator_type
Definition cp_dbcsr_api.F:188
cp_dbcsr_api::dbcsr_p_type
Definition cp_dbcsr_api.F:172
external_potential_types::gth_potential_type
Definition external_potential_types.F:116
external_potential_types::sgp_potential_type
Definition external_potential_types.F:174
input_section_types::section_vals_type
stores the values of a section
Definition input_section_types.F:127
message_passing::mp_para_env_type
stores all the informations relevant to an mpi environment
Definition message_passing.F:743
particle_types::particle_type
Definition particle_types.F:35
qs_energy_types::qs_energy_type
Definition qs_energy_types.F:25
qs_environment_types::qs_environment_type
Definition qs_environment_types.F:220
qs_force_types::qs_force_type
Definition qs_force_types.F:28
qs_kind_types::qs_kind_type
Provides all information about a quickstep kind.
Definition qs_kind_types.F:177
qs_ks_types::qs_ks_env_type
calculation environment to calculate the ks matrix, holds all the needed vars. assumes that the core ...
Definition qs_ks_types.F:137
qs_rho_types::qs_rho_type
keeps the density in various representations, keeping track of which ones are valid.
Definition qs_rho_types.F:62
qs_scf_types::qs_scf_env_type
Definition qs_scf_types.F:97
xc_rho_cflags_types::xc_rho_cflags_type
contains a flag for each component of xc_rho_set, so that you can use it to tell which components you...
Definition xc_rho_cflags_types.F:48