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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_cache, ONLY: cp_gauxc_cache_params,&
53 cp_gauxc_cache_type,&
54 gauxc_cache_init
55 USE xc_gauxc_interface, ONLY: &
56 cp_gauxc_basisset_type, cp_gauxc_grid_type, cp_gauxc_integrator_type, &
57 cp_gauxc_molecule_type, cp_gauxc_status_type, cp_gauxc_xc_gradient_type, cp_gauxc_xc_type, &
58 gauxc_check_status, gauxc_compute_xc, gauxc_compute_xc_gradient, gauxc_create_basisset, &
59 gauxc_create_grid, gauxc_create_integrator, gauxc_create_molecule, gauxc_destroy_basisset, &
60 gauxc_destroy_grid, gauxc_destroy_integrator, gauxc_destroy_molecule, &
61 gauxc_write_basisset_hdf5, gauxc_write_molecule_hdf5
62 USE xc_rho_cflags_types, ONLY: xc_rho_cflags_type
63#include "../base/base_uses.f90"
64
65 IMPLICIT NONE
66
67 PRIVATE
68
69 LOGICAL, PARAMETER :: debug_this_module = .true.
70 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'xc_gauxc_functional'
71
72 PUBLIC :: apply_gauxc, gauxc_gapw_has_paw_pseudopotentials, skala_info, &
73 xc_section_uses_gauxc
74
75 INTERFACE
76 INTEGER(c_int) FUNCTION c_setenv(name, value, overwrite) BIND(C, name="setenv")
77 IMPORT :: c_char, c_int
78 CHARACTER(KIND=c_char), DIMENSION(*), INTENT(IN) :: name, value
79 INTEGER(c_int), VALUE :: overwrite
80 END FUNCTION c_setenv
81
82 INTEGER(c_int) FUNCTION c_unsetenv(name) BIND(C, name="unsetenv")
83 IMPORT :: c_char, c_int
84 CHARACTER(KIND=c_char), DIMENSION(*), INTENT(IN) :: name
85 END FUNCTION c_unsetenv
86 END INTERFACE
87
88CONTAINS
89
90! **************************************************************************************************
91!> \brief Set the GauXC Skala atom chunk environment knob when the CP2K keyword is explicit.
92!> \param atom_chunk_size ...
93!> \param is_explicit ...
94! **************************************************************************************************
95 SUBROUTINE set_gauxc_model_atom_chunk_env(atom_chunk_size, is_explicit)
96 INTEGER, INTENT(IN) :: atom_chunk_size
97 LOGICAL, INTENT(IN) :: is_explicit
98
99 CHARACTER(LEN=32) :: chunk_value
100 INTEGER(c_int) :: ierr
101
102 IF (.NOT. is_explicit) RETURN
103
104 IF (atom_chunk_size < 0) THEN
105 ierr = c_unsetenv("GAUXC_ONEDFT_ATOM_CHUNK_SIZE"//c_null_char)
106 ELSE
107 WRITE (chunk_value, '(I0)') atom_chunk_size
108 ierr = c_setenv( &
109 "GAUXC_ONEDFT_ATOM_CHUNK_SIZE"//c_null_char, &
110 trim(chunk_value)//c_null_char, &
111 1_c_int)
112 END IF
113 IF (ierr /= 0_c_int) THEN
114 CALL cp_abort(__location__, &
115 "Could not set GAUXC_ONEDFT_ATOM_CHUNK_SIZE for GauXC Skala.")
116 END IF
117 END SUBROUTINE set_gauxc_model_atom_chunk_env
118
119! **************************************************************************************************
120!> \brief ...
121!> \param dbcsr_mat ...
122!> \param dense_mat ...
123!> \param para_env ...
124! **************************************************************************************************
125 SUBROUTINE dbcsr_to_dense(dbcsr_mat, dense_mat, para_env)
126 USE cp_dbcsr_api, ONLY: dbcsr_distribution_get, dbcsr_distribution_type, dbcsr_get_info, &
127 dbcsr_get_matrix_type, dbcsr_get_readonly_block_p, &
128 dbcsr_get_stored_coordinates, dbcsr_type_antisymmetric, &
129 dbcsr_type_symmetric
130 TYPE(dbcsr_p_type), INTENT(IN) :: dbcsr_mat
131 REAL(c_double), ALLOCATABLE, DIMENSION(:, :), &
132 INTENT(INOUT) :: dense_mat
133 TYPE(mp_para_env_type), INTENT(IN), POINTER :: para_env
134
135 CHARACTER :: matrix_type
136 INTEGER :: col, col_end, col_start, icol, irow, mynode, nblkcols_total, nblkrows_total, &
137 ncols, nrows, numnodes, owner, row, row_end, row_start
138 INTEGER, ALLOCATABLE, DIMENSION(:) :: c_offset, r_offset
139 INTEGER, DIMENSION(:), POINTER :: col_blk_size, row_blk_size
140 LOGICAL :: found
141 REAL(c_double), POINTER :: block(:, :)
142 TYPE(dbcsr_distribution_type) :: dist
143
144 CALL dbcsr_get_info(dbcsr_mat%matrix, &
145 row_blk_size=row_blk_size, &
146 col_blk_size=col_blk_size, &
147 nblkrows_total=nblkrows_total, &
148 nblkcols_total=nblkcols_total, &
149 nfullrows_total=nrows, &
150 nfullcols_total=ncols, &
151 distribution=dist)
152 CALL dbcsr_distribution_get(dist, mynode=mynode, numnodes=numnodes)
153 matrix_type = dbcsr_get_matrix_type(dbcsr_mat%matrix)
154
155 IF (.NOT. ALLOCATED(dense_mat)) THEN
156 ALLOCATE (dense_mat(nrows, ncols))
157 ELSE IF (.NOT. all(shape(dense_mat) == [nrows, ncols])) THEN
158 DEALLOCATE (dense_mat)
159 ALLOCATE (dense_mat(nrows, ncols))
160 ELSE
161 cpassert(all(shape(dense_mat) == [nrows, ncols]))
162 END IF
163 dense_mat = 0._dp
164
165 ALLOCATE (r_offset(nblkrows_total), c_offset(nblkcols_total))
166
167 r_offset(1) = 1
168 DO row = 2, nblkrows_total
169 r_offset(row) = r_offset(row - 1) + row_blk_size(row - 1)
170 END DO
171 c_offset(1) = 1
172 DO col = 2, nblkcols_total
173 c_offset(col) = c_offset(col - 1) + col_blk_size(col - 1)
174 END DO
175
176 ! Replicated DBCSR blocks must enter the following MPI sum exactly once.
177 DO irow = 1, nblkrows_total
178 DO icol = 1, nblkcols_total
179 IF (numnodes == 1 .AND. para_env%num_pe > 1 .AND. para_env%mepos /= 0) cycle
180 CALL dbcsr_get_stored_coordinates(dbcsr_mat%matrix, irow, icol, owner)
181 IF (owner /= mynode) cycle
182 CALL dbcsr_get_readonly_block_p(matrix=dbcsr_mat%matrix, row=irow, col=icol, &
183 block=block, found=found)
184 IF (.NOT. found) cycle
185 row_start = r_offset(irow)
186 row_end = row_start + row_blk_size(irow) - 1
187 col_start = c_offset(icol)
188 col_end = col_start + col_blk_size(icol) - 1
189 dense_mat(row_start:row_end, col_start:col_end) = block
190 IF (irow /= icol) THEN
191 IF (matrix_type == dbcsr_type_symmetric) THEN
192 dense_mat(col_start:col_end, row_start:row_end) = transpose(block)
193 ELSE IF (matrix_type == dbcsr_type_antisymmetric) THEN
194 dense_mat(col_start:col_end, row_start:row_end) = -transpose(block)
195 END IF
196 END IF
197 END DO
198 END DO
199
200 DEALLOCATE (r_offset, c_offset)
201
202 END SUBROUTINE dbcsr_to_dense
203
204! ******, ***********************************************************************************
205!> \brief Convert a dense symmetric matrix to a DBCSR matrix with full upper block structure.
206!> This creates all upper-triangular blocks, not just those present in a template.
207!> This is needed because GauXC computes VXC for the full dense density matrix.
208!> \param dense_mat Input dense matrix
209!> \param template_dbcsr Template DBCSR matrix for distribution and block sizes
210!> \return dbcsr_mat Output DBCSR matrix with full upper block structure
211! **************************************************************************************************
212 FUNCTION dense_to_dbcsr(dense_mat, template_dbcsr) RESULT(dbcsr_mat)
213 USE cp_dbcsr_api, ONLY: &
214 dbcsr_create, &
215 dbcsr_distribution_get, &
216 dbcsr_distribution_type, &
217 dbcsr_finalize, &
218 dbcsr_get_info, &
219 dbcsr_get_stored_coordinates, &
220 dbcsr_init_p, &
221 dbcsr_put_block, &
222 dbcsr_release, &
223 dbcsr_type_symmetric, &
224 dbcsr_work_create
225 REAL(c_double), DIMENSION(:, :), INTENT(IN) :: dense_mat
226 TYPE(dbcsr_p_type), INTENT(IN) :: template_dbcsr
227 TYPE(dbcsr_p_type) :: dbcsr_mat
228
229 INTEGER :: col, icol, irow, mynode, nblkcols_total, &
230 nblkrows_total, ncols, nrows, owner, &
231 row
232 INTEGER, ALLOCATABLE, DIMENSION(:) :: c_offset, r_offset
233 INTEGER, DIMENSION(:), POINTER :: col_blk_size, row_blk_size
234 TYPE(dbcsr_distribution_type) :: dist
235
236 CALL dbcsr_get_info(template_dbcsr%matrix, &
237 row_blk_size=row_blk_size, &
238 col_blk_size=col_blk_size, &
239 nblkrows_total=nblkrows_total, &
240 nblkcols_total=nblkcols_total, &
241 nfullrows_total=nrows, &
242 nfullcols_total=ncols, &
243 distribution=dist)
244 CALL dbcsr_distribution_get(dist, mynode=mynode)
245
246 cpassert(nrows == SIZE(dense_mat, 1))
247 cpassert(ncols == SIZE(dense_mat, 2))
248
249 CALL dbcsr_init_p(dbcsr_mat%matrix)
250 CALL dbcsr_create(dbcsr_mat%matrix, &
251 template=template_dbcsr%matrix, &
252 name="VXC from GauXC (dense)", &
253 matrix_type=dbcsr_type_symmetric)
254 CALL dbcsr_work_create(dbcsr_mat%matrix, work_mutable=.true.)
255
256 ALLOCATE (r_offset(nblkrows_total), c_offset(nblkcols_total))
257
258 r_offset(1) = 1
259 DO row = 2, nblkrows_total
260 r_offset(row) = r_offset(row - 1) + row_blk_size(row - 1)
261 END DO
262 c_offset(1) = 1
263 DO col = 2, nblkcols_total
264 c_offset(col) = c_offset(col - 1) + col_blk_size(col - 1)
265 END DO
266
267 DO irow = 1, nblkrows_total
268 DO icol = 1, nblkcols_total
269 IF (irow > icol) cycle
270 CALL dbcsr_get_stored_coordinates(dbcsr_mat%matrix, irow, icol, owner)
271 IF (owner /= mynode) cycle
272 CALL dbcsr_put_block(dbcsr_mat%matrix, irow, icol, &
273 0.5_dp*( &
274 dense_mat(r_offset(irow):r_offset(irow) + row_blk_size(irow) - 1, &
275 c_offset(icol):c_offset(icol) + col_blk_size(icol) - 1) + &
276 transpose(dense_mat(r_offset(icol):r_offset(icol) + row_blk_size(icol) - 1, &
277 c_offset(irow):c_offset(irow) + col_blk_size(irow) - 1))))
278 END DO
279 END DO
280
281 CALL dbcsr_finalize(dbcsr_mat%matrix)
282
283 DEALLOCATE (r_offset, c_offset)
284
285 END FUNCTION dense_to_dbcsr
286
287! **************************************************************************************************
288!> \brief ...
289!> \param xc_section ...
290!> \return ...
291! **************************************************************************************************
292 FUNCTION get_gauxc_functional(xc_section) RESULT(gauxc_functional_section)
293 TYPE(section_vals_type), INTENT(in), POINTER :: xc_section
294 TYPE(section_vals_type), POINTER :: gauxc_functional_section
295
296 INTEGER :: ifun
297 TYPE(section_vals_type), POINTER :: functionals, xc_fun
298
299 NULLIFY (gauxc_functional_section)
300
301 functionals => section_vals_get_subs_vals(xc_section, "XC_FUNCTIONAL")
302 IF (.NOT. ASSOCIATED(functionals)) THEN
303 cpabort("XC_FUNCTIONAL section not found")
304 END IF
305
306 ifun = 0
307 DO
308 ifun = ifun + 1
309 xc_fun => section_vals_get_subs_vals2(functionals, i_section=ifun)
310 IF (.NOT. ASSOCIATED(xc_fun)) EXIT
311 IF (xc_fun%section%name /= "GAUXC" .OR. ifun > 1) THEN
312 cpabort("GauXC functionals are mutually exclusive with any other functional.")
313 END IF
314 gauxc_functional_section => xc_fun
315 END DO
316
317 IF (.NOT. ASSOCIATED(gauxc_functional_section)) THEN
318 cpabort("No XC functional found in XC_FUNCTIONAL section")
319 END IF
320 END FUNCTION get_gauxc_functional
321
322! **************************************************************************************************
323!> \brief ...
324!> \param xc_section ...
325!> \return ...
326! **************************************************************************************************
327 FUNCTION xc_section_uses_gauxc(xc_section) RESULT(uses_gauxc)
328 TYPE(section_vals_type), INTENT(in), POINTER :: xc_section
329 LOGICAL :: uses_gauxc
330
331 INTEGER :: ifun
332 TYPE(section_vals_type), POINTER :: functionals, xc_fun
333
334 uses_gauxc = .false.
335 IF (.NOT. ASSOCIATED(xc_section)) RETURN
336
337 functionals => section_vals_get_subs_vals(xc_section, "XC_FUNCTIONAL")
338 IF (.NOT. ASSOCIATED(functionals)) RETURN
339
340 ifun = 0
341 DO
342 ifun = ifun + 1
343 xc_fun => section_vals_get_subs_vals2(functionals, i_section=ifun)
344 IF (.NOT. ASSOCIATED(xc_fun)) EXIT
345 IF (xc_fun%section%name == "GAUXC") THEN
346 uses_gauxc = .true.
347 EXIT
348 END IF
349 END DO
350
351 END FUNCTION xc_section_uses_gauxc
352
353! **************************************************************************************************
354!> \brief Return whether GauXC GAPW mode sees pseudopotential kinds.
355!> \param qs_kind_set ...
356!> \return ...
357! **************************************************************************************************
358 FUNCTION gauxc_gapw_has_pseudopotentials(qs_kind_set) RESULT(has_pseudopotentials)
359 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
360 LOGICAL :: has_pseudopotentials
361
362 INTEGER :: ikind
363 TYPE(gth_potential_type), POINTER :: gth_potential
364 TYPE(sgp_potential_type), POINTER :: sgp_potential
365
366 cpassert(ASSOCIATED(qs_kind_set))
367
368 has_pseudopotentials = .false.
369 DO ikind = 1, SIZE(qs_kind_set)
370 NULLIFY (gth_potential, sgp_potential)
371 CALL get_qs_kind(qs_kind_set(ikind), &
372 gth_potential=gth_potential, &
373 sgp_potential=sgp_potential)
374 IF (ASSOCIATED(gth_potential) .OR. ASSOCIATED(sgp_potential)) THEN
375 has_pseudopotentials = .true.
376 EXIT
377 END IF
378 END DO
379
380 END FUNCTION gauxc_gapw_has_pseudopotentials
381
382! **************************************************************************************************
383!> \brief Return whether GauXC GAPW mode sees pseudopotential one-center GAPW kinds.
384!> \param qs_kind_set ...
385!> \return ...
386! **************************************************************************************************
387 FUNCTION gauxc_gapw_has_paw_pseudopotentials(qs_kind_set) RESULT(has_paw_pseudopotentials)
388 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
389 LOGICAL :: has_paw_pseudopotentials
390
391 INTEGER :: ikind
392 LOGICAL :: gpw_type_forced, paw_atom
393 TYPE(gth_potential_type), POINTER :: gth_potential
394 TYPE(sgp_potential_type), POINTER :: sgp_potential
395
396 cpassert(ASSOCIATED(qs_kind_set))
397
398 has_paw_pseudopotentials = .false.
399 DO ikind = 1, SIZE(qs_kind_set)
400 NULLIFY (gth_potential, sgp_potential)
401 CALL get_qs_kind(qs_kind_set(ikind), &
402 gth_potential=gth_potential, &
403 gpw_type_forced=gpw_type_forced, &
404 paw_atom=paw_atom, &
405 sgp_potential=sgp_potential)
406 IF ((ASSOCIATED(gth_potential) .OR. ASSOCIATED(sgp_potential)) .AND. &
407 paw_atom .AND. .NOT. gpw_type_forced) THEN
408 has_paw_pseudopotentials = .true.
409 EXIT
410 END IF
411 END DO
412
413 END FUNCTION gauxc_gapw_has_paw_pseudopotentials
414
415! **************************************************************************************************
416!> \brief Check the current periodic scope of the CP2K-GauXC bridge
417!> \param dft_control ...
418!> \param cell ...
419!> \param qs_kind_set ...
420!> \param do_kpoints ...
421!> \param periodic_reference ...
422!> \note This path keeps isolated validation cells usable under PERIODIC XYZ.
423!> It intentionally does not implement compact periodic GauXC quadrature.
424! **************************************************************************************************
425 SUBROUTINE ensure_gauxc_periodic_reference_scope( &
426 dft_control, cell, qs_kind_set, do_kpoints, periodic_reference)
427 TYPE(dft_control_type), POINTER :: dft_control
428 TYPE(cell_type), POINTER :: cell
429 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
430 LOGICAL, INTENT(IN) :: do_kpoints, periodic_reference
431
432 INTEGER :: ikind
433 LOGICAL :: is_periodic
434 TYPE(gth_potential_type), POINTER :: gth_potential
435 TYPE(sgp_potential_type), POINTER :: sgp_potential
436
437 cpassert(ASSOCIATED(dft_control))
438 cpassert(ASSOCIATED(qs_kind_set))
439
440 is_periodic = .false.
441 IF (ASSOCIATED(cell)) is_periodic = any(cell%perd /= 0)
442
443 IF (do_kpoints) THEN
444 CALL cp_abort(__location__, &
445 "GauXC currently supports only Gamma-only density matrices in CP2K. "// &
446 "Periodic k-point density matrices require a dedicated GauXC periodic interface.")
447 END IF
448 IF (dft_control%nimages /= 1) THEN
449 CALL cp_abort(__location__, &
450 "GauXC currently supports only a single AO image in CP2K. "// &
451 "Periodic neighbour-cell AO blocks require a dedicated GauXC periodic interface.")
452 END IF
453 IF (.NOT. is_periodic) RETURN
454
455 IF (.NOT. periodic_reference) THEN
456 CALL cp_abort(__location__, &
457 "Periodic GauXC calculations in CP2K require GAUXC%PERIODIC_REFERENCE T. "// &
458 "This opt-in documents that the current path is only an isolated-cell, "// &
459 "Gamma-only, single-image METHOD GPW reference path using GauXC molecular "// &
460 "quadrature, not a dedicated periodic GauXC interface.")
461 END IF
462
463 IF (.NOT. all(cell%perd == 1)) THEN
464 CALL cp_abort(__location__, &
465 "The current GauXC isolated-cell reference path supports only PERIODIC XYZ. "// &
466 "Partial periodicity requires a dedicated GauXC periodic interface.")
467 END IF
468 IF (.NOT. dft_control%qs_control%gpw) THEN
469 CALL cp_abort(__location__, &
470 "The current GauXC isolated-cell reference path is limited to METHOD GPW with GTH "// &
471 "pseudopotentials. GAPW, GAPW_XC, and other QS methods are not supported here.")
472 END IF
473
474 DO ikind = 1, SIZE(qs_kind_set)
475 NULLIFY (gth_potential, sgp_potential)
476 CALL get_qs_kind(qs_kind_set(ikind), &
477 gth_potential=gth_potential, &
478 sgp_potential=sgp_potential)
479 IF (.NOT. ASSOCIATED(gth_potential) .OR. ASSOCIATED(sgp_potential)) THEN
480 CALL cp_abort(__location__, &
481 "The current GauXC isolated-cell reference path is limited to GTH pseudopotentials. "// &
482 "Use non-periodic all-electron GAPW validation for molecular GAPW cases.")
483 END IF
484 END DO
485
486 END SUBROUTINE ensure_gauxc_periodic_reference_scope
487
488! **************************************************************************************************
489!> \brief adds a replicated GauXC energy gradient to the local CP2K force accumulator
490!> \param exc_grad ...
491!> \param force ...
492!> \param atomic_kind_set ...
493!> \param para_env ...
494! **************************************************************************************************
495 SUBROUTINE add_gauxc_gradient_to_force(exc_grad, force, atomic_kind_set, para_env)
496 REAL(kind=dp), DIMENSION(:), INTENT(IN) :: exc_grad
497 TYPE(qs_force_type), DIMENSION(:), POINTER :: force
498 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
499 TYPE(mp_para_env_type), POINTER :: para_env
500
501 INTEGER :: ia, iatom, ikind, natom_kind
502 TYPE(atomic_kind_type), POINTER :: atomic_kind
503
504 cpassert(ASSOCIATED(force))
505 cpassert(ASSOCIATED(atomic_kind_set))
506
507 IF (para_env%mepos /= 0) RETURN
508
509 DO ikind = 1, SIZE(atomic_kind_set, 1)
510 atomic_kind => atomic_kind_set(ikind)
511 CALL get_atomic_kind(atomic_kind=atomic_kind, natom=natom_kind)
512 DO ia = 1, natom_kind
513 iatom = atomic_kind%atom_list(ia)
514 force(ikind)%rho_elec(:, ia) = force(ikind)%rho_elec(:, ia) + &
515 exc_grad(3*iatom - 2:3*iatom)
516 END DO
517 END DO
518
519 END SUBROUTINE add_gauxc_gradient_to_force
520
521! **************************************************************************************************
522!> \brief compute a GauXC XC energy for diagnostic finite differences
523!> \param particle_set_eval ...
524!> \param qs_kind_set ...
525!> \param density_scalar ...
526!> \param nspins ...
527!> \param model_name ...
528!> \param xc_fun_name ...
529!> \param grid_type ...
530!> \param radial_quadrature ...
531!> \param pruning_scheme ...
532!> \param lb_exec_space ...
533!> \param int_exec_space ...
534!> \param lwd_kernel ...
535!> \param batch_size ...
536!> \param device_runtime_fill_fraction ...
537!> \param exc ...
538!> \param density_zeta ...
539! **************************************************************************************************
540 SUBROUTINE gauxc_xc_energy_for_particles( &
541 particle_set_eval, qs_kind_set, density_scalar, nspins, model_name, &
542 xc_fun_name, grid_type, radial_quadrature, pruning_scheme, lb_exec_space, &
543 int_exec_space, lwd_kernel, batch_size, device_runtime_fill_fraction, exc, density_zeta)
544 TYPE(particle_type), DIMENSION(:), INTENT(IN) :: particle_set_eval
545 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
546 REAL(kind=dp), DIMENSION(:, :), INTENT(IN) :: density_scalar
547 INTEGER, INTENT(IN) :: nspins
548 CHARACTER(len=*), INTENT(IN) :: model_name, xc_fun_name, grid_type, radial_quadrature, &
549 pruning_scheme, lb_exec_space, int_exec_space, lwd_kernel
550 INTEGER, INTENT(IN) :: batch_size
551 REAL(kind=dp), INTENT(IN) :: device_runtime_fill_fraction
552 REAL(kind=dp), INTENT(OUT) :: exc
553 REAL(kind=dp), DIMENSION(:, :), INTENT(IN), &
554 OPTIONAL :: density_zeta
555
556 TYPE(cp_gauxc_basisset_type) :: gauxc_basis_fd
557 TYPE(cp_gauxc_grid_type) :: gauxc_grid_fd
558 TYPE(cp_gauxc_integrator_type) :: gauxc_integrator_fd
559 TYPE(cp_gauxc_molecule_type) :: gauxc_mol_fd
560 TYPE(cp_gauxc_status_type) :: gauxc_status
561 TYPE(cp_gauxc_xc_type) :: gauxc_xc_result
562
563 gauxc_mol_fd = gauxc_create_molecule(particle_set_eval, gauxc_status)
564 CALL gauxc_check_status(gauxc_status)
565 gauxc_basis_fd = gauxc_create_basisset(qs_kind_set, particle_set_eval, gauxc_status)
566 CALL gauxc_check_status(gauxc_status)
567 gauxc_grid_fd = gauxc_create_grid( &
568 gauxc_mol_fd, &
569 gauxc_basis_fd, &
570 grid_type, &
571 radial_quadrature, &
572 pruning_scheme, &
573 lb_exec_space, &
574 batch_size, &
575 device_runtime_fill_fraction, &
576 gauxc_status, &
577 mpi_comm=mp_comm_self%get_handle(), &
578 force_new_runtime=.true.)
579 CALL gauxc_check_status(gauxc_status)
580 gauxc_integrator_fd = gauxc_create_integrator( &
581 trim(xc_fun_name), &
582 gauxc_grid_fd, &
583 int_exec_space, &
584 lwd_kernel, &
585 nspins, &
586 gauxc_status)
587 CALL gauxc_check_status(gauxc_status)
588
589 IF (nspins == 1) THEN
590 gauxc_xc_result = gauxc_compute_xc( &
591 gauxc_integrator_fd, &
592 density_scalar, &
593 nspins=nspins, &
594 status=gauxc_status, &
595 model=trim(model_name))
596 ELSE
597 cpassert(nspins == 2)
598 cpassert(PRESENT(density_zeta))
599 gauxc_xc_result = gauxc_compute_xc( &
600 gauxc_integrator_fd, &
601 density_scalar, &
602 density_zeta, &
603 nspins, &
604 gauxc_status, &
605 model=trim(model_name))
606 END IF
607 CALL gauxc_check_status(gauxc_status)
608 exc = gauxc_xc_result%exc
609
610 IF (ALLOCATED(gauxc_xc_result%vxc_scalar)) DEALLOCATE (gauxc_xc_result%vxc_scalar)
611 IF (ALLOCATED(gauxc_xc_result%vxc_zeta)) DEALLOCATE (gauxc_xc_result%vxc_zeta)
612
613 CALL gauxc_destroy_integrator(gauxc_integrator_fd, gauxc_status)
614 CALL gauxc_check_status(gauxc_status)
615 CALL gauxc_destroy_grid(gauxc_grid_fd, gauxc_status)
616 CALL gauxc_check_status(gauxc_status)
617 CALL gauxc_destroy_basisset(gauxc_basis_fd, gauxc_status)
618 CALL gauxc_check_status(gauxc_status)
619 CALL gauxc_destroy_molecule(gauxc_mol_fd, gauxc_status)
620 CALL gauxc_check_status(gauxc_status)
621
622 END SUBROUTINE gauxc_xc_energy_for_particles
623
624! **************************************************************************************************
625!> \brief compute a finite-difference GauXC XC nuclear gradient at fixed density
626!> \param particle_set ...
627!> \param qs_kind_set ...
628!> \param density_scalar ...
629!> \param nspins ...
630!> \param model_name ...
631!> \param xc_fun_name ...
632!> \param grid_type ...
633!> \param radial_quadrature ...
634!> \param pruning_scheme ...
635!> \param lb_exec_space ...
636!> \param int_exec_space ...
637!> \param lwd_kernel ...
638!> \param batch_size ...
639!> \param device_runtime_fill_fraction ...
640!> \param dx ...
641!> \param para_env ...
642!> \param exc_grad ...
643!> \param density_zeta ...
644! **************************************************************************************************
645 SUBROUTINE gauxc_xc_gradient_fd( &
646 particle_set, qs_kind_set, density_scalar, nspins, model_name, &
647 xc_fun_name, grid_type, radial_quadrature, pruning_scheme, lb_exec_space, &
648 int_exec_space, lwd_kernel, batch_size, device_runtime_fill_fraction, dx, para_env, exc_grad, &
649 density_zeta)
650 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
651 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
652 REAL(kind=dp), DIMENSION(:, :), INTENT(IN) :: density_scalar
653 INTEGER, INTENT(IN) :: nspins
654 CHARACTER(len=*), INTENT(IN) :: model_name, xc_fun_name, grid_type, radial_quadrature, &
655 pruning_scheme, lb_exec_space, int_exec_space, lwd_kernel
656 INTEGER, INTENT(IN) :: batch_size
657 REAL(kind=dp), INTENT(IN) :: device_runtime_fill_fraction, dx
658 TYPE(mp_para_env_type), POINTER :: para_env
659 REAL(kind=dp), ALLOCATABLE, DIMENSION(:), &
660 INTENT(OUT) :: exc_grad
661 REAL(kind=dp), DIMENSION(:, :), INTENT(IN), &
662 OPTIONAL :: density_zeta
663
664 INTEGER :: iatom, idir
665 REAL(kind=dp) :: xc_minus, xc_plus
666 TYPE(particle_type), ALLOCATABLE, DIMENSION(:) :: particle_set_minus, particle_set_plus
667
668 cpassert(ASSOCIATED(particle_set))
669 cpassert(dx > 0.0_dp)
670
671 ALLOCATE (exc_grad(3*SIZE(particle_set)))
672 exc_grad = 0.0_dp
673
674 IF (para_env%mepos == 0) THEN
675 ALLOCATE (particle_set_minus(SIZE(particle_set)), particle_set_plus(SIZE(particle_set)))
676
677 DO iatom = 1, SIZE(particle_set)
678 DO idir = 1, 3
679 particle_set_minus = particle_set
680 particle_set_plus = particle_set
681 particle_set_minus(iatom)%r(idir) = particle_set_minus(iatom)%r(idir) - dx
682 particle_set_plus(iatom)%r(idir) = particle_set_plus(iatom)%r(idir) + dx
683 IF (PRESENT(density_zeta)) THEN
684 CALL gauxc_xc_energy_for_particles( &
685 particle_set_plus, qs_kind_set, density_scalar, nspins, model_name, &
686 xc_fun_name, grid_type, radial_quadrature, pruning_scheme, lb_exec_space, &
687 int_exec_space, lwd_kernel, batch_size, device_runtime_fill_fraction, xc_plus, &
688 density_zeta=density_zeta)
689 CALL gauxc_xc_energy_for_particles( &
690 particle_set_minus, qs_kind_set, density_scalar, nspins, model_name, &
691 xc_fun_name, grid_type, radial_quadrature, pruning_scheme, lb_exec_space, &
692 int_exec_space, lwd_kernel, batch_size, device_runtime_fill_fraction, xc_minus, &
693 density_zeta=density_zeta)
694 ELSE
695 CALL gauxc_xc_energy_for_particles( &
696 particle_set_plus, 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, lwd_kernel, batch_size, device_runtime_fill_fraction, xc_plus)
699 CALL gauxc_xc_energy_for_particles( &
700 particle_set_minus, qs_kind_set, density_scalar, nspins, model_name, &
701 xc_fun_name, grid_type, radial_quadrature, pruning_scheme, lb_exec_space, &
702 int_exec_space, lwd_kernel, batch_size, device_runtime_fill_fraction, xc_minus)
703 END IF
704 exc_grad(3*iatom - 3 + idir) = (xc_plus - xc_minus)/(2.0_dp*dx)
705 END DO
706 END DO
707
708 DEALLOCATE (particle_set_minus, particle_set_plus)
709 END IF
710
711 CALL para_env%bcast(exc_grad, 0)
712
713 END SUBROUTINE gauxc_xc_gradient_fd
714
715! **************************************************************************************************
716!> \brief finite-difference check of the molecular GauXC XC virial diagnostic
717!> \param exc_grad ...
718!> \param particle_set ...
719!> \param qs_kind_set ...
720!> \param density_scalar ...
721!> \param nspins ...
722!> \param model_name ...
723!> \param xc_fun_name ...
724!> \param grid_type ...
725!> \param radial_quadrature ...
726!> \param pruning_scheme ...
727!> \param lb_exec_space ...
728!> \param int_exec_space ...
729!> \param lwd_kernel ...
730!> \param batch_size ...
731!> \param device_runtime_fill_fraction ...
732!> \param dx ...
733!> \param para_env ...
734!> \param density_zeta ...
735! **************************************************************************************************
736 SUBROUTINE debug_gauxc_molecular_virial( &
737 exc_grad, particle_set, qs_kind_set, density_scalar, nspins, model_name, &
738 xc_fun_name, grid_type, radial_quadrature, pruning_scheme, lb_exec_space, &
739 int_exec_space, lwd_kernel, batch_size, device_runtime_fill_fraction, dx, para_env, density_zeta)
740 REAL(kind=dp), DIMENSION(:), INTENT(IN) :: exc_grad
741 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
742 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
743 REAL(kind=dp), DIMENSION(:, :), INTENT(IN) :: density_scalar
744 INTEGER, INTENT(IN) :: nspins
745 CHARACTER(len=*), INTENT(IN) :: model_name, xc_fun_name, grid_type, radial_quadrature, &
746 pruning_scheme, lb_exec_space, int_exec_space, lwd_kernel
747 INTEGER, INTENT(IN) :: batch_size
748 REAL(kind=dp), INTENT(IN) :: device_runtime_fill_fraction, dx
749 TYPE(mp_para_env_type), POINTER :: para_env
750 REAL(kind=dp), DIMENSION(:, :), INTENT(IN), &
751 OPTIONAL :: density_zeta
752
753 INTEGER :: iatom, iw
754 REAL(kind=dp) :: analytic_trace, diff_trace, &
755 numerical_trace, xc_minus, xc_plus
756 REAL(kind=dp), DIMENSION(3) :: center, displacement, grad
757 TYPE(particle_type), ALLOCATABLE, DIMENSION(:) :: particle_set_minus, particle_set_plus
758
759 cpassert(ASSOCIATED(particle_set))
760 cpassert(SIZE(exc_grad) == 3*SIZE(particle_set))
761
762 IF (para_env%mepos /= 0) RETURN
763
764 center = 0.0_dp
765 DO iatom = 1, SIZE(particle_set)
766 center = center + particle_set(iatom)%r
767 END DO
768 center = center/real(SIZE(particle_set), dp)
769
770 ALLOCATE (particle_set_minus(SIZE(particle_set)), particle_set_plus(SIZE(particle_set)))
771 particle_set_minus = particle_set
772 particle_set_plus = particle_set
773
774 analytic_trace = 0.0_dp
775 DO iatom = 1, SIZE(particle_set)
776 grad = exc_grad(3*iatom - 2:3*iatom)
777 displacement = particle_set(iatom)%r - center
778 analytic_trace = analytic_trace + dot_product(grad, displacement)
779 particle_set_minus(iatom)%r = center + (1.0_dp - dx)*displacement
780 particle_set_plus(iatom)%r = center + (1.0_dp + dx)*displacement
781 END DO
782 analytic_trace = analytic_trace/3.0_dp
783
784 IF (PRESENT(density_zeta)) THEN
785 CALL gauxc_xc_energy_for_particles( &
786 particle_set_plus, qs_kind_set, density_scalar, nspins, model_name, &
787 xc_fun_name, grid_type, radial_quadrature, pruning_scheme, lb_exec_space, &
788 int_exec_space, lwd_kernel, batch_size, device_runtime_fill_fraction, xc_plus, &
789 density_zeta=density_zeta)
790 CALL gauxc_xc_energy_for_particles( &
791 particle_set_minus, qs_kind_set, density_scalar, nspins, model_name, &
792 xc_fun_name, grid_type, radial_quadrature, pruning_scheme, lb_exec_space, &
793 int_exec_space, lwd_kernel, batch_size, device_runtime_fill_fraction, xc_minus, &
794 density_zeta=density_zeta)
795 ELSE
796 CALL gauxc_xc_energy_for_particles( &
797 particle_set_plus, qs_kind_set, density_scalar, nspins, model_name, &
798 xc_fun_name, grid_type, radial_quadrature, pruning_scheme, lb_exec_space, &
799 int_exec_space, lwd_kernel, batch_size, device_runtime_fill_fraction, xc_plus)
800 CALL gauxc_xc_energy_for_particles( &
801 particle_set_minus, qs_kind_set, density_scalar, nspins, model_name, &
802 xc_fun_name, grid_type, radial_quadrature, pruning_scheme, lb_exec_space, &
803 int_exec_space, lwd_kernel, batch_size, device_runtime_fill_fraction, xc_minus)
804 END IF
805
806 numerical_trace = (xc_plus - xc_minus)/(2.0_dp*dx)/3.0_dp
807 diff_trace = analytic_trace - numerical_trace
808
809 iw = cp_logger_get_default_io_unit()
810 IF (iw > 0) THEN
811 WRITE (unit=iw, fmt="(/,T2,A,1X,ES11.4)") &
812 "GAUXC| Molecular XC virial finite-difference dx", dx
813 WRITE (unit=iw, fmt="(T2,A,3(1X,ES19.11))") &
814 "GAUXC| Molecular XC virial FD 1/3 Trace", &
815 analytic_trace, numerical_trace, diff_trace
816 END IF
817
818 DEALLOCATE (particle_set_minus, particle_set_plus)
819
820 END SUBROUTINE debug_gauxc_molecular_virial
821
822! **************************************************************************************************
823!> \brief prints a force-based molecular XC virial diagnostic from GauXC gradients
824!> \param exc_grad ...
825!> \param particle_set ...
826!> \param para_env ...
827! **************************************************************************************************
828 SUBROUTINE print_gauxc_molecular_virial(exc_grad, particle_set, para_env)
829 REAL(kind=dp), DIMENSION(:), INTENT(IN) :: exc_grad
830 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
831 TYPE(mp_para_env_type), POINTER :: para_env
832
833 CHARACTER(len=1), DIMENSION(3), PARAMETER :: label = ["x", "y", "z"]
834
835 INTEGER :: i, iatom, iw, j
836 REAL(kind=dp), DIMENSION(3) :: center, displacement, grad, grad_sum
837 REAL(kind=dp), DIMENSION(3, 3) :: molecular_virial
838
839 cpassert(ASSOCIATED(particle_set))
840 cpassert(SIZE(exc_grad) == 3*SIZE(particle_set))
841
842 IF (para_env%mepos /= 0) RETURN
843
844 center = 0.0_dp
845 DO iatom = 1, SIZE(particle_set)
846 center = center + particle_set(iatom)%r
847 END DO
848 center = center/real(SIZE(particle_set), dp)
849
850 grad_sum = 0.0_dp
851 molecular_virial = 0.0_dp
852 DO iatom = 1, SIZE(particle_set)
853 grad = exc_grad(3*iatom - 2:3*iatom)
854 displacement = particle_set(iatom)%r - center
855 grad_sum = grad_sum + grad
856 DO i = 1, 3
857 DO j = 1, 3
858 molecular_virial(i, j) = molecular_virial(i, j) + grad(i)*displacement(j)
859 END DO
860 END DO
861 END DO
862
863 iw = cp_logger_get_default_io_unit()
864 IF (iw <= 0) RETURN
865
866 WRITE (unit=iw, fmt="(/,T2,A)") &
867 "GAUXC| Molecular XC gradient virial diagnostic [a.u.]"
868 WRITE (unit=iw, fmt="(T2,A,T20,A,T40,A,T60,A)") "GAUXC|", "x", "y", "z"
869 DO i = 1, 3
870 WRITE (unit=iw, fmt="(T2,A,1X,A1,3(1X,ES19.11))") &
871 "GAUXC|", label(i), molecular_virial(i, :)
872 END DO
873 WRITE (unit=iw, fmt="(T2,A,1X,ES19.11)") &
874 "GAUXC| Molecular XC gradient virial 1/3 Trace", &
875 (molecular_virial(1, 1) + molecular_virial(2, 2) + molecular_virial(3, 3))/3.0_dp
876 WRITE (unit=iw, fmt="(T2,A,3(1X,ES19.11))") &
877 "GAUXC| Molecular XC gradient sum", grad_sum
878 WRITE (unit=iw, fmt="(T2,A)") &
879 "GAUXC| Diagnostic only; this is not an analytical periodic stress tensor."
880
881 END SUBROUTINE print_gauxc_molecular_virial
882
883! **************************************************************************************************
884!> \brief Return information about the Skala functional
885!> \param functional section containing the SKALA subsection
886!> \param lsd if you are using lsd or lda
887!> \param reference the reference to the article where the functional is explained
888!> \param shortform the short definition of the functional
889!> \param needs the flags corresponding to the inputs needed by this
890!> functional are set to true (the flags not needed aren't touched)
891!> \param max_deriv the maximal derivative available
892! **************************************************************************************************
893 SUBROUTINE skala_info(functional, lsd, reference, shortform, needs, max_deriv)
894 TYPE(section_vals_type), POINTER :: functional
895 LOGICAL, INTENT(in) :: lsd
896 CHARACTER(LEN=*), INTENT(OUT), OPTIONAL :: reference, shortform
897 TYPE(xc_rho_cflags_type), INTENT(inout), OPTIONAL :: needs
898 INTEGER, INTENT(out), OPTIONAL :: max_deriv
899
900 CHARACTER(len=default_path_length) :: model_key, model_name
901 CHARACTER(len=default_string_length) :: xc_fun_key, xc_fun_name
902 LOGICAL :: native_grid
903
904 CALL section_vals_val_get(functional, "FUNCTIONAL", c_val=xc_fun_name)
905 CALL section_vals_val_get(functional, "MODEL", c_val=model_name)
906 CALL section_vals_val_get(functional, "NATIVE_GRID", l_val=native_grid)
907 model_key = adjustl(model_name)
908 xc_fun_key = adjustl(xc_fun_name)
909 CALL uppercase(model_key)
910 CALL uppercase(xc_fun_key)
911
912 IF (PRESENT(reference)) THEN
913 IF (trim(model_key) == "NONE" .OR. trim(model_key) == "" .OR. &
914 trim(model_key) == trim(xc_fun_key)) THEN
915 reference = "Functional computed by GauXC (underlying: "//trim(xc_fun_name)//")"
916 ELSE
917 reference = "Functional computed by GauXC Skala model "//trim(model_name)
918 END IF
919 END IF
920 IF (PRESENT(shortform)) THEN
921 IF (trim(model_key) == "NONE" .OR. trim(model_key) == "" .OR. &
922 trim(model_key) == trim(xc_fun_key)) THEN
923 shortform = "GAUXC ("//trim(xc_fun_name)//")"
924 ELSE
925 shortform = "GAUXC Skala"
926 END IF
927 END IF
928 IF (PRESENT(needs)) THEN
929 IF (native_grid .AND. trim(model_key) /= "NONE" .AND. trim(model_key) /= "" .AND. &
930 trim(model_key) /= trim(xc_fun_key)) THEN
931 IF (lsd) THEN
932 needs%rho_spin = .true.
933 needs%drho_spin = .true.
934 needs%tau_spin = .true.
935 ELSE
936 needs%rho = .true.
937 needs%drho = .true.
938 needs%tau = .true.
939 END IF
940 ELSE
941 needs%rho = .true.
942 IF (lsd) THEN
943 needs%rho_spin = .true.
944 END IF
945 END IF
946 END IF
947 IF (PRESENT(max_deriv)) max_deriv = 1
948
949 END SUBROUTINE skala_info
950
951! GauXC uses replicated dense density and VXC matrices. The DBCSR density matrix
952! is distributed over MPI ranks, so apply_gauxc allreduces the dense copy before
953! passing it to GauXC.
954
955! **************************************************************************************************
956!> \brief ...
957!> \param qs_env ...
958!> \param xc_section ...
959!> \param calculate_forces ...
960! **************************************************************************************************
961 SUBROUTINE apply_gauxc(qs_env, xc_section, calculate_forces)
962 TYPE(qs_environment_type), INTENT(in), POINTER :: qs_env
963 TYPE(section_vals_type), INTENT(in), POINTER :: xc_section
964 LOGICAL, INTENT(IN) :: calculate_forces
965
966 CHARACTER(len=*), PARAMETER :: nonlocal_vdw_abort_message = &
967 "GauXC does not support non-local VDW_POTENTIAL corrections. "// &
968 "Use an additive PAIR_POTENTIAL dispersion correction or disable GauXC."
969 REAL(kind=dp), PARAMETER :: gapw_fd_gradient_dx = 1.0e-4_dp
970
971 CHARACTER(len=default_path_length) :: model_key, model_name, output_path
972 CHARACTER(len=default_string_length) :: gradient_runtime, gradient_runtime_key, &
973 grid_key, pruning_key, skala_runtime, &
974 skala_runtime_key, xc_fun_key
975 INTEGER :: atom_chunk_size, env_status, img, ispin, &
976 nimages
977 LOGICAL :: atom_chunk_size_explicit, do_kpoints, gapw_method, gapw_paw_pseudopotentials, &
978 gapw_pseudopotentials, grid_explicit, hdf5_output, is_periodic, molecular_virial, &
979 molecular_virial_debug, need_xc_gradient, periodic_reference, pruning_explicit, &
980 use_skala_model, write_hdf5_output
981 REAL(kind=dp) :: molecular_virial_debug_dx
982 REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :) :: density_scalar, density_zeta
983 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
984 TYPE(cell_type), POINTER :: cell
985 TYPE(cp_gauxc_cache_params) :: params
986 TYPE(cp_gauxc_cache_type), POINTER :: cache
987 TYPE(cp_gauxc_status_type) :: gauxc_status
988 TYPE(cp_gauxc_xc_gradient_type) :: exc_grad
989 TYPE(cp_gauxc_xc_type) :: gauxc_xc_result
990 TYPE(dbcsr_p_type) :: vxc_zeta_tmp
991 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_vxc
992 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: rho_ao
993 TYPE(dft_control_type), POINTER :: dft_control
994 TYPE(mp_para_env_type), POINTER :: para_env
995 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
996 TYPE(qs_energy_type), POINTER :: energy
997 TYPE(qs_force_type), DIMENSION(:), POINTER :: force
998 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
999 TYPE(qs_ks_env_type), POINTER :: ks_env
1000 TYPE(qs_rho_type), POINTER :: rho, rho_use, rho_xc
1001 TYPE(qs_scf_env_type), POINTER :: scf_env
1002 TYPE(section_vals_type), POINTER :: gauxc_functional_section
1003
1004 NULLIFY ( &
1005 atomic_kind_set, &
1006 cell, &
1007 dft_control, &
1008 energy, &
1009 force, &
1010 ks_env, &
1011 matrix_vxc, &
1012 para_env, &
1013 particle_set, &
1014 qs_kind_set, &
1015 rho, &
1016 rho_use, &
1017 rho_xc, &
1018 rho_ao, &
1019 scf_env)
1020
1021 CALL get_qs_env( &
1022 qs_env, &
1023 cell=cell, &
1024 dft_control=dft_control, &
1025 do_kpoints=do_kpoints, &
1026 energy=energy, &
1027 ks_env=ks_env, &
1028 matrix_vxc=matrix_vxc, &
1029 natom=params%natom, &
1030 atomic_kind_set=atomic_kind_set, &
1031 force=force, &
1032 para_env=para_env, &
1033 particle_set=particle_set, &
1034 qs_kind_set=qs_kind_set, &
1035 rho=rho, &
1036 rho_xc=rho_xc, &
1037 scf_env=scf_env)
1038
1039 gapw_method = dft_control%qs_control%gapw .OR. dft_control%qs_control%gapw_xc
1040 gapw_pseudopotentials = gapw_method .AND. &
1041 gauxc_gapw_has_pseudopotentials(qs_kind_set)
1042 gapw_paw_pseudopotentials = gapw_method .AND. &
1043 gauxc_gapw_has_paw_pseudopotentials(qs_kind_set)
1044 IF (dft_control%qs_control%gapw_xc) THEN
1045 cpassert(ASSOCIATED(rho_xc))
1046 rho_use => rho_xc
1047 ELSE
1048 cpassert(ASSOCIATED(rho))
1049 rho_use => rho
1050 END IF
1051 CALL qs_rho_get( &
1052 rho_use, &
1053 rho_ao_kp=rho_ao)
1054
1055 nimages = dft_control%nimages
1056 params%nspins = dft_control%nspins
1057 is_periodic = .false.
1058 IF (ASSOCIATED(cell)) is_periodic = any(cell%perd /= 0)
1059
1060 IF (ASSOCIATED(qs_env%dispersion_env)) THEN
1061 IF (qs_env%dispersion_env%type == xc_vdw_fun_nonloc) THEN
1062 cpabort(nonlocal_vdw_abort_message)
1063 END IF
1064 END IF
1065 NULLIFY (vxc_zeta_tmp%matrix)
1066
1067 gauxc_functional_section => get_gauxc_functional(xc_section)
1068 CALL section_vals_val_get( &
1069 gauxc_functional_section, &
1070 "FUNCTIONAL", &
1071 c_val=params%xc_fun_name)
1072 CALL section_vals_val_get( &
1073 gauxc_functional_section, &
1074 "MODEL", &
1075 c_val=model_name)
1076 CALL section_vals_val_get( &
1077 gauxc_functional_section, &
1078 "GRID", &
1079 c_val=params%grid_type, &
1080 explicit=grid_explicit)
1081 CALL section_vals_val_get( &
1082 gauxc_functional_section, &
1083 "RADIAL_QUADRATURE", &
1084 c_val=params%radial_quadrature)
1085 CALL section_vals_val_get( &
1086 gauxc_functional_section, &
1087 "PRUNING_SCHEME", &
1088 c_val=params%pruning_scheme, &
1089 explicit=pruning_explicit)
1090 CALL section_vals_val_get( &
1091 gauxc_functional_section, &
1092 "BATCH_SIZE", &
1093 i_val=params%batch_size)
1094 CALL section_vals_val_get( &
1095 gauxc_functional_section, &
1096 "DEVICE_RUNTIME_FILL_FRACTION", &
1097 r_val=params%device_runtime_fill_fraction)
1098 CALL section_vals_val_get( &
1099 gauxc_functional_section, &
1100 "MODEL_ATOM_CHUNK_SIZE", &
1101 i_val=atom_chunk_size, &
1102 explicit=atom_chunk_size_explicit)
1103 CALL section_vals_val_get( &
1104 gauxc_functional_section, &
1105 "PERIODIC_REFERENCE", &
1106 l_val=periodic_reference)
1107 CALL section_vals_val_get( &
1108 gauxc_functional_section, &
1109 "MOLECULAR_VIRIAL", &
1110 l_val=molecular_virial)
1111 CALL section_vals_val_get( &
1112 gauxc_functional_section, &
1113 "MOLECULAR_VIRIAL_DEBUG", &
1114 l_val=molecular_virial_debug)
1115 CALL section_vals_val_get( &
1116 gauxc_functional_section, &
1117 "MOLECULAR_VIRIAL_DEBUG_DX", &
1118 r_val=molecular_virial_debug_dx)
1119 CALL section_vals_val_get( &
1120 gauxc_functional_section, &
1121 "LB_EXECUTION_SPACE", &
1122 c_val=params%lb_exec_space)
1123 CALL section_vals_val_get( &
1124 gauxc_functional_section, &
1125 "INT_EXECUTION_SPACE", &
1126 c_val=params%int_exec_space)
1127 CALL section_vals_val_get( &
1128 gauxc_functional_section, &
1129 "LWD_KERNEL", &
1130 c_val=params%lwd_kernel)
1131 CALL section_vals_val_get( &
1132 gauxc_functional_section, &
1133 "SKALA_RUNTIME", &
1134 c_val=skala_runtime)
1135 CALL section_vals_val_get( &
1136 gauxc_functional_section, &
1137 "MODEL_GRADIENT_RUNTIME", &
1138 c_val=gradient_runtime)
1139 CALL section_vals_val_get( &
1140 gauxc_functional_section, &
1141 "OUTPUT_PATH", &
1142 c_val=output_path)
1143
1144 model_key = adjustl(model_name)
1145 CALL uppercase(model_key)
1146 xc_fun_key = adjustl(params%xc_fun_name)
1147 CALL uppercase(xc_fun_key)
1148 skala_runtime_key = adjustl(skala_runtime)
1149 CALL uppercase(skala_runtime_key)
1150 gradient_runtime_key = adjustl(gradient_runtime)
1151 CALL uppercase(gradient_runtime_key)
1152 params%use_gauxc_model = (trim(model_key) /= "" .AND. trim(model_key) /= "NONE" .AND. &
1153 trim(model_key) /= trim(xc_fun_key))
1154 use_skala_model = (index(trim(model_key), "SKALA") > 0)
1155 params%model_eval_name = model_name
1156 IF (.NOT. params%use_gauxc_model) THEN
1157 ! MODEL NONE and MODEL equal to FUNCTIONAL select conventional GauXC.
1158 params%model_eval_name = "NONE"
1159 END IF
1160 IF (gapw_pseudopotentials .AND. params%use_gauxc_model .AND. .NOT. dft_control%qs_control%gapw_xc .AND. &
1161 .NOT. gapw_paw_pseudopotentials .AND. para_env%mepos == 0 .AND. ASSOCIATED(scf_env)) THEN
1162 IF (scf_env%iter_count == 1) THEN
1163 CALL cp_warn( &
1164 __location__, &
1165 "GauXC Skala with METHOD GAPW and GPW_TYPE pseudopotentials evaluates "// &
1166 "the XC term directly on the molecular AO/valence density; no GAPW one-center "// &
1167 "XC correction is used for those regular-grid kinds.")
1168 END IF
1169 END IF
1170 IF (params%device_runtime_fill_fraction <= 0.0_dp .OR. params%device_runtime_fill_fraction > 1.0_dp) THEN
1171 CALL cp_abort(__location__, &
1172 "GAUXC%DEVICE_RUNTIME_FILL_FRACTION must be > 0 and <= 1.")
1173 END IF
1174 IF (atom_chunk_size < -1) THEN
1175 CALL cp_abort(__location__, &
1176 "GAUXC%MODEL_ATOM_CHUNK_SIZE must be -1, zero, or positive.")
1177 END IF
1178 IF (molecular_virial_debug) THEN
1179 IF (molecular_virial_debug_dx <= 0.0_dp) THEN
1180 CALL cp_abort(__location__, &
1181 "GauXC MOLECULAR_VIRIAL_DEBUG_DX must be positive.")
1182 END IF
1183 molecular_virial = .true.
1184 END IF
1185 need_xc_gradient = calculate_forces .OR. molecular_virial
1186 CALL ensure_gauxc_periodic_reference_scope( &
1187 dft_control, cell, qs_kind_set, do_kpoints, periodic_reference)
1188 IF (is_periodic .AND. periodic_reference .AND. para_env%mepos == 0) THEN
1189 IF (ASSOCIATED(scf_env)) THEN
1190 IF (scf_env%iter_count == 1) THEN
1191 CALL cp_warn( &
1192 __location__, &
1193 "GAUXC%PERIODIC_REFERENCE uses GauXC molecular quadrature for isolated validation "// &
1194 "cells. Compact periodic materials require a dedicated periodic GauXC interface.")
1195 END IF
1196 END IF
1197 END IF
1198 IF (params%use_gauxc_model) THEN
1199 IF (has_nlcc(qs_kind_set)) THEN
1200 CALL cp_abort(__location__, &
1201 "GauXC Skala with NLCC pseudopotentials is not implemented. "// &
1202 "The frozen core density would need a SKALA-consistent feature definition.")
1203 END IF
1204 END IF
1205 IF (params%use_gauxc_model) THEN
1206 CALL set_gauxc_model_atom_chunk_env( &
1207 atom_chunk_size, atom_chunk_size_explicit)
1208 IF (.NOT. grid_explicit) params%grid_type = "SUPERFINE"
1209 IF (.NOT. pruning_explicit) params%pruning_scheme = "UNPRUNED"
1210
1211 grid_key = adjustl(params%grid_type)
1212 pruning_key = adjustl(params%pruning_scheme)
1213 CALL uppercase(grid_key)
1214 CALL uppercase(pruning_key)
1215 IF (use_skala_model .AND. need_xc_gradient .AND. &
1216 (trim(grid_key) /= "SUPERFINE" .OR. trim(pruning_key) /= "UNPRUNED")) THEN
1217 CALL cp_warn( &
1218 __location__, &
1219 "GauXC Skala nuclear gradients are sensitive to the GauXC molecular grid. "// &
1220 "Use GRID SUPERFINE and PRUNING_SCHEME UNPRUNED for quantitative force checks.")
1221 END IF
1222 IF (trim(model_key) == "SKALA") THEN
1223 CALL get_environment_variable("GAUXC_SKALA_MODEL", model_name, status=env_status)
1224 IF (env_status /= 0 .OR. len_trim(model_name) == 0) THEN
1225 cpabort("MODEL SKALA requires the GAUXC_SKALA_MODEL environment variable")
1226 END IF
1227 params%model_eval_name = model_name
1228 END IF
1229 END IF
1230 SELECT CASE (trim(skala_runtime_key))
1231 CASE ("AUTO")
1232 params%use_self_runtime = use_skala_model .AND. para_env%num_pe > 1 .AND. params%nspins > 1
1233 CASE ("MPI")
1234 params%use_self_runtime = .false.
1235 CASE ("SELF")
1236 params%use_self_runtime = use_skala_model .AND. para_env%num_pe > 1
1237 CASE DEFAULT
1238 CALL cp_abort(__location__, "Unknown GAUXC%SKALA_RUNTIME value.")
1239 END SELECT
1240 IF (.NOT. use_skala_model) params%use_self_runtime = .false.
1241 SELECT CASE (trim(gradient_runtime_key))
1242 CASE ("AUTO", "SELF")
1243 params%use_gradient_mpi_runtime = .false.
1244 params%use_gradient_self_runtime = need_xc_gradient .AND. params%use_gauxc_model .AND. &
1245 para_env%num_pe > 1 .AND. .NOT. params%use_self_runtime
1246 CASE ("MPI")
1247 params%use_gradient_mpi_runtime = need_xc_gradient .AND. params%use_gauxc_model .AND. para_env%num_pe > 1
1248 params%use_gradient_self_runtime = .false.
1249 CASE DEFAULT
1250 CALL cp_abort(__location__, "Unknown GAUXC%MODEL_GRADIENT_RUNTIME value.")
1251 END SELECT
1252 IF (.NOT. params%use_gauxc_model) THEN
1253 params%use_gradient_mpi_runtime = .false.
1254 params%use_gradient_self_runtime = .false.
1255 END IF
1256 IF (use_skala_model .AND. para_env%num_pe > 1 .AND. .NOT. params%use_self_runtime .AND. &
1257 para_env%mepos == 0 .AND. ASSOCIATED(scf_env)) THEN
1258 IF (scf_env%iter_count == 1) THEN
1259 CALL cp_warn( &
1260 __location__, &
1261 "GAUXC%SKALA_RUNTIME uses the MPI communicator for energy/VXC. "// &
1262 "SKALA Torch atom chunks can be distributed across MPI ranks; "// &
1263 "set GAUXC_ONEDFT_DISTRIBUTED_TORCH=0 to force rank-0 Torch inference.")
1264 END IF
1265 END IF
1266
1267 ! After creating the basisset, we will have to check max_l>3 as a further condition
1268 params%use_fd_gradient = gapw_method .AND. need_xc_gradient
1269
1270 IF (.NOT. ASSOCIATED(qs_env%gauxc_cache)) ALLOCATE (qs_env%gauxc_cache)
1271 cache => qs_env%gauxc_cache
1272 CALL gauxc_cache_init( &
1273 cache, &
1274 params, &
1275 para_env, &
1276 particle_set, &
1277 qs_kind_set, &
1278 gauxc_status)
1279
1280 hdf5_output = (trim(output_path) /= "")
1281 write_hdf5_output = hdf5_output .AND. para_env%mepos == 0
1282 IF (write_hdf5_output .AND. ASSOCIATED(scf_env)) THEN
1283 write_hdf5_output = scf_env%iter_count == 1
1284 END IF
1285 IF (write_hdf5_output) THEN
1286 CALL gauxc_write_molecule_hdf5( &
1287 cache%molecule, &
1288 output_path, &
1289 "molecule.h5", &
1290 "molecule", &
1291 gauxc_status)
1292 CALL gauxc_check_status(gauxc_status)
1293 CALL gauxc_write_basisset_hdf5( &
1294 cache%basisset, &
1295 output_path, &
1296 "basisset.h5", &
1297 "basisset", &
1298 gauxc_status)
1299 CALL gauxc_check_status(gauxc_status)
1300 END IF
1301
1302 IF (qs_env%run_rtp) THEN
1303 cpabort("GAUXC XC energy currently does not support real-time propagation")
1304 END IF
1305
1306 energy%exc = 0
1307
1308 IF (ASSOCIATED(matrix_vxc)) CALL dbcsr_deallocate_matrix_set(matrix_vxc)
1309 CALL dbcsr_allocate_matrix_set(matrix_vxc, params%nspins)
1310
1311 DO img = 1, nimages
1312 IF (img > 1) THEN
1313 cpabort("UNIMPLEMENTED: Handling nimg>1 in k-point integration")
1314 END IF
1315 CALL dbcsr_to_dense(rho_ao(1, img), density_scalar, para_env)
1316 CALL para_env%sum(density_scalar)
1317 IF (params%nspins == 1) THEN
1318 gauxc_xc_result = gauxc_compute_xc( &
1319 cache%integrator, &
1320 density_scalar, &
1321 nspins=params%nspins, &
1322 status=gauxc_status, &
1323 model=trim(params%model_eval_name))
1324 CALL gauxc_check_status(gauxc_status)
1325 IF (need_xc_gradient) THEN
1326 IF (params%use_fd_gradient) THEN
1327 CALL gauxc_xc_gradient_fd( &
1328 particle_set, qs_kind_set, density_scalar, params%nspins, params%model_eval_name, &
1329 params%xc_fun_name, params%grid_type, params%radial_quadrature, params%pruning_scheme, &
1330 params%lb_exec_space, params%int_exec_space, params%lwd_kernel, params%batch_size, &
1331 params%device_runtime_fill_fraction, gapw_fd_gradient_dx, para_env, &
1332 exc_grad%exc_grad)
1333 ELSE IF (params%use_gradient_self_runtime) THEN
1334 exc_grad = gauxc_compute_xc_gradient( &
1335 cache%gradient_integrator, &
1336 density_scalar, &
1337 nspins=params%nspins, &
1338 natom=params%natom, &
1339 status=gauxc_status, &
1340 model=trim(params%model_eval_name))
1341 ELSE
1342 exc_grad = gauxc_compute_xc_gradient( &
1343 cache%integrator, &
1344 density_scalar, &
1345 nspins=params%nspins, &
1346 natom=params%natom, &
1347 status=gauxc_status, &
1348 model=trim(params%model_eval_name))
1349 END IF
1350 CALL gauxc_check_status(gauxc_status)
1351 IF (calculate_forces) THEN
1352 CALL add_gauxc_gradient_to_force( &
1353 exc_grad%exc_grad, &
1354 force, &
1355 atomic_kind_set, &
1356 para_env)
1357 END IF
1358 IF (molecular_virial) THEN
1359 CALL print_gauxc_molecular_virial(exc_grad%exc_grad, particle_set, para_env)
1360 END IF
1361 IF (molecular_virial_debug) THEN
1362 CALL debug_gauxc_molecular_virial( &
1363 exc_grad%exc_grad, particle_set, qs_kind_set, density_scalar, params%nspins, &
1364 params%model_eval_name, params%xc_fun_name, params%grid_type, params%radial_quadrature, params%pruning_scheme, &
1365 params%lb_exec_space, params%int_exec_space, params%lwd_kernel, params%batch_size, &
1366 params%device_runtime_fill_fraction, molecular_virial_debug_dx, para_env)
1367 END IF
1368 DEALLOCATE (exc_grad%exc_grad)
1369 END IF
1370 ELSE
1371 cpassert(params%nspins == 2)
1372 ! In here:
1373 ! scalar <- rho_ao(1, :) + rho_ao(2, :)
1374 ! zeta <- rho_ao(1, :) - rho_ao(2, :)
1375 CALL dbcsr_to_dense(rho_ao(2, img), density_zeta, para_env)
1376 CALL para_env%sum(density_zeta)
1377 ! Do NOT reorder the following lines!
1378 density_scalar(:, :) = density_scalar(:, :) + density_zeta(:, :)
1379 ! Factor two because the next line is evaluated after the above line.
1380 ! We need to subtract density_zeta once to undo the above line and
1381 ! a second time because that is what UKS requires.
1382 ! This style lowers memory footprint.
1383 density_zeta(:, :) = density_scalar(:, :) - 2.0_dp*density_zeta(:, :)
1384 gauxc_xc_result = gauxc_compute_xc( &
1385 cache%integrator, &
1386 density_scalar, &
1387 density_zeta, &
1388 params%nspins, &
1389 gauxc_status, &
1390 model=trim(params%model_eval_name))
1391 CALL gauxc_check_status(gauxc_status)
1392 IF (need_xc_gradient) THEN
1393 IF (params%use_fd_gradient) THEN
1394 CALL gauxc_xc_gradient_fd( &
1395 particle_set, qs_kind_set, density_scalar, params%nspins, params%model_eval_name, &
1396 params%xc_fun_name, params%grid_type, params%radial_quadrature, params%pruning_scheme, &
1397 params%lb_exec_space, params%int_exec_space, params%lwd_kernel, params%batch_size, &
1398 params%device_runtime_fill_fraction, gapw_fd_gradient_dx, para_env, &
1399 exc_grad%exc_grad, density_zeta=density_zeta)
1400 ELSE IF (params%use_gradient_self_runtime) THEN
1401 exc_grad = gauxc_compute_xc_gradient( &
1402 cache%gradient_integrator, &
1403 density_scalar, &
1404 density_zeta, &
1405 params%nspins, &
1406 params%natom, &
1407 gauxc_status, &
1408 model=trim(params%model_eval_name))
1409 ELSE
1410 exc_grad = gauxc_compute_xc_gradient( &
1411 cache%integrator, &
1412 density_scalar, &
1413 density_zeta, &
1414 params%nspins, &
1415 params%natom, &
1416 gauxc_status, &
1417 model=trim(params%model_eval_name))
1418 END IF
1419 CALL gauxc_check_status(gauxc_status)
1420 IF (calculate_forces) THEN
1421 CALL add_gauxc_gradient_to_force( &
1422 exc_grad%exc_grad, &
1423 force, &
1424 atomic_kind_set, &
1425 para_env)
1426 END IF
1427 IF (molecular_virial) THEN
1428 CALL print_gauxc_molecular_virial(exc_grad%exc_grad, particle_set, para_env)
1429 END IF
1430 IF (molecular_virial_debug) THEN
1431 CALL debug_gauxc_molecular_virial( &
1432 exc_grad%exc_grad, particle_set, qs_kind_set, density_scalar, params%nspins, &
1433 params%model_eval_name, params%xc_fun_name, params%grid_type, params%radial_quadrature, params%pruning_scheme, &
1434 params%lb_exec_space, params%int_exec_space, params%lwd_kernel, params%batch_size, &
1435 params%device_runtime_fill_fraction, molecular_virial_debug_dx, para_env, &
1436 density_zeta=density_zeta)
1437 END IF
1438 DEALLOCATE (exc_grad%exc_grad)
1439 END IF
1440 END IF
1441
1442 energy%exc = energy%exc + gauxc_xc_result%exc
1443
1444 IF (params%nspins == 1) THEN
1445 IF (img == 1) THEN
1446 matrix_vxc(1) = dense_to_dbcsr(gauxc_xc_result%vxc_scalar, rho_ao(1, img))
1447 ELSE
1448 cpabort("UNIMPLEMENTED: Handling multiple result matrices in k-point integration")
1449 END IF
1450 ELSE
1451 cpassert(params%nspins == 2)
1452 ! Transform derivatives from total/spin density back to alpha/beta channels.
1453 vxc_zeta_tmp = dense_to_dbcsr(gauxc_xc_result%vxc_zeta, rho_ao(1, img))
1454 IF (img == 1) THEN
1455 DO ispin = 1, 2
1456 matrix_vxc(ispin) = dense_to_dbcsr(gauxc_xc_result%vxc_scalar, rho_ao(ispin, 1))
1457 CALL dbcsr_add( &
1458 matrix_vxc(ispin)%matrix, &
1459 vxc_zeta_tmp%matrix, &
1460 1.0_dp, &
1461 ! 1.0 for ispin==1, -1.0 for ispin==2
1462 1.0_dp - real(ispin - 1, dp)*2.0_dp)
1463 END DO
1464 ELSE
1465 cpabort("UNIMPLEMENTED: Handling multiple result matrices in k-point integration")
1466 END IF
1467 CALL dbcsr_release(vxc_zeta_tmp%matrix)
1468 DEALLOCATE (vxc_zeta_tmp%matrix)
1469 END IF
1470 END DO
1471
1472 DEALLOCATE (density_scalar)
1473 IF (ALLOCATED(density_zeta)) DEALLOCATE (density_zeta)
1474 DEALLOCATE (gauxc_xc_result%vxc_scalar)
1475 IF (ALLOCATED(gauxc_xc_result%vxc_zeta)) DEALLOCATE (gauxc_xc_result%vxc_zeta)
1476
1477 CALL set_ks_env(ks_env, matrix_vxc=matrix_vxc)
1478 DO ispin = 1, params%nspins
1479 CALL dbcsr_finalize(matrix_vxc(ispin)%matrix)
1480 END DO
1481
1482 END SUBROUTINE apply_gauxc
1483
1484END 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_readonly_block_p
subroutine, public dbcsr_get_readonly_block_p(matrix, row, col, block, found, row_size, col_size)
Like dbcsr_get_block_p() but with matrix being INTENT(IN). When invoking this routine,...
Definition cp_dbcsr_api.F:718
cp_dbcsr_api::dbcsr_get_matrix_type
character function, public dbcsr_get_matrix_type(matrix)
...
Definition cp_dbcsr_api.F:861
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_get_stored_coordinates
subroutine, public dbcsr_get_stored_coordinates(matrix, row, column, processor)
...
Definition cp_dbcsr_api.F:911
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:1307
cp_dbcsr_api::dbcsr_finalize
subroutine, public dbcsr_finalize(matrix)
...
Definition cp_dbcsr_api.F:673
cp_dbcsr_api::dbcsr_release
subroutine, public dbcsr_release(matrix)
...
Definition cp_dbcsr_api.F:1142
cp_dbcsr_api::dbcsr_put_block
subroutine, public dbcsr_put_block(matrix, row, col, block, summation)
...
Definition cp_dbcsr_api.F:1125
cp_dbcsr_api::dbcsr_add
subroutine, public dbcsr_add(matrix_a, matrix_b, alpha_scalar, beta_scalar)
...
Definition cp_dbcsr_api.F:254
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:572
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:523
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:18
input_constants::xc_vdw_fun_nonloc
integer, parameter, public xc_vdw_fun_nonloc
Definition input_constants.F:616
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:791
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:735
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:1052
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:795
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:533
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:3990
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_cache
Definition xc_gauxc_cache.F:12
xc_gauxc_cache::gauxc_cache_init
subroutine, public gauxc_cache_init(cache, params, para_env, particle_set, qs_kind_set, status)
...
Definition xc_gauxc_cache.F:116
xc_gauxc_functional
Definition xc_gauxc_functional.F:8
xc_gauxc_functional::gauxc_gapw_has_paw_pseudopotentials
logical function, public gauxc_gapw_has_paw_pseudopotentials(qs_kind_set)
Return whether GauXC GAPW mode sees pseudopotential one-center GAPW kinds.
Definition xc_gauxc_functional.F:388
xc_gauxc_functional::xc_section_uses_gauxc
logical function, public xc_section_uses_gauxc(xc_section)
...
Definition xc_gauxc_functional.F:328
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:894
xc_gauxc_functional::apply_gauxc
subroutine, public apply_gauxc(qs_env, xc_section, calculate_forces)
...
Definition xc_gauxc_functional.F:962
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:751
cp_dbcsr_api::dbcsr_distribution_type
Definition cp_dbcsr_api.F:182
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:746
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:222
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_gauxc_cache::cp_gauxc_cache_params
Definition xc_gauxc_cache.F:31
xc_gauxc_cache::cp_gauxc_cache_type
Definition xc_gauxc_cache.F:52
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