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xc_gauxc_interface.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
8#ifdef __GAUXC
9#include "gauxc/gauxc_config.f"
10#endif
11
12#define GAUXC_RETURN_IF_ERROR(status) IF (status%status%code /= 0) RETURN
13
14MODULE xc_gauxc_interface
15
16 USE iso_fortran_env, ONLY: &
17 error_unit
18#if defined (__HAS_IEEE_EXCEPTIONS)
19 USE ieee_exceptions, ONLY: &
20 ieee_all, &
21 ieee_get_halting_mode, &
22 ieee_set_halting_mode
23#endif
24 USE iso_c_binding, ONLY: &
25 c_associated, &
26 c_bool, &
27 c_char, &
28 c_double, &
29 c_f_pointer, &
30 c_int, &
31 c_int32_t, &
32 c_int64_t, &
33 c_null_char, &
34 c_null_ptr, &
35 c_ptr, &
36 c_size_t
37 USE particle_types, ONLY: &
38 particle_type
39 USE qs_kind_types, ONLY: &
40 get_qs_kind, &
41 qs_kind_type
42 USE cp_dbcsr_api, ONLY: &
43 dbcsr_p_type
44 USE cp_log_handling, ONLY: &
45 cp_logger_get_default_io_unit
46
47#ifdef __GAUXC
48
49 USE kinds, ONLY: &
50 default_path_length, &
51 default_string_length, &
52 dp
53 USE physcon, ONLY: &
54 bohr
55 USE atomic_kind_types, ONLY: &
56 atomic_kind_type, &
57 get_atomic_kind, &
58 get_atomic_kind_set
59 USE qs_integral_utils, ONLY: &
60 basis_set_list_setup
61 USE basis_set_types, ONLY: &
62 gto_basis_set_p_type, &
63 gto_basis_set_type, &
64 write_gto_basis_set
65 USE periodic_table, ONLY: &
66 get_ptable_info
67 USE gauxc_status, ONLY: &
68 gauxc_status_message, &
69 gauxc_status_type
70 USE gauxc_enums, ONLY: &
71 gauxc_atomicgridsizedefault, &
72 gauxc_executionspace, &
73 gauxc_pruningscheme, &
74 gauxc_radialquad
75 USE gauxc_runtime_environment, ONLY: &
76 gauxc_runtime_environment_delete, &
77 gauxc_runtime_environment_new, &
78 gauxc_runtime_environment_type
79#ifdef GAUXC_HAS_DEVICE
80 USE gauxc_runtime_environment, ONLY: &
81 gauxc_device_runtime_environment_new
82#endif
83 USE gauxc_molecule, ONLY: &
84 gauxc_delete, &
85 gauxc_molecule_new_from_atoms, &
86 gauxc_molecule_type
87 USE gauxc_atom, ONLY: &
88 gauxc_atom_type
89 USE gauxc_basisset, ONLY: &
90 gauxc_basisset_new, &
91 gauxc_basisset_new_from_shells, &
92 gauxc_basisset_type, &
93 gauxc_delete
94 USE gauxc_shell, ONLY: &
95 gauxc_shell_type
96 USE gauxc_molgrid, ONLY: &
97 gauxc_delete, &
98 gauxc_molgrid_new_default, &
99 gauxc_molgrid_type
100 USE gauxc_load_balancer, ONLY: &
101 gauxc_delete, &
102 gauxc_load_balancer_factory_get_instance, &
103 gauxc_load_balancer_factory_new, &
104 gauxc_load_balancer_factory_type, &
105 gauxc_load_balancer_type
106 USE gauxc_molecular_weights, ONLY: &
107 gauxc_delete, &
108 gauxc_get_instance, &
109 gauxc_molecular_weights_factory_new, &
110 gauxc_molecular_weights_factory_type, &
111 gauxc_molecular_weights_modify_weights, &
112 gauxc_molecular_weights_settings, &
113 gauxc_molecular_weights_type
114 USE gauxc_xc_functional, ONLY: &
115 gauxc_delete, &
116 gauxc_functional_from_string, &
117 gauxc_functional_type
118 USE gauxc_integrator, ONLY: &
119 gauxc_delete, &
120 gauxc_integrator_eval_exc_grad_rks, &
121 gauxc_integrator_eval_exc_grad_uks, &
122 gauxc_integrator_eval_exc_vxc_rks, &
123 gauxc_integrator_eval_exc_vxc_uks, &
124 gauxc_integrator_new, &
125 gauxc_integrator_type
126#ifdef GAUXC_HAS_ONEDFT
127 USE gauxc_integrator, ONLY: &
128 gauxc_integrator_eval_exc_grad_onedft_uks, &
129 gauxc_integrator_eval_exc_vxc_onedft_uks
130 USE omp_lib, ONLY: &
131 omp_get_max_threads, &
132 omp_set_num_threads
133#endif
134#ifdef GAUXC_HAS_HDF5
135 USE gauxc_external_hdf5_write, ONLY: &
136 gauxc_write_hdf5_record
137#endif
138 USE string_utilities, ONLY: &
139 uppercase
140#endif
141
142#include "../base/base_uses.f90"
143
144 IMPLICIT NONE
145 PRIVATE
146
147#ifndef __GAUXC
148
149 ! The module still exists as an empty shell when compiling without GauXC.
150
151 TYPE cp_gauxc_molecule_type
152 END TYPE cp_gauxc_molecule_type
153
154 TYPE cp_gauxc_basisset_type
155 INTEGER :: max_l = -1
156 END TYPE cp_gauxc_basisset_type
157
158 TYPE cp_gauxc_grid_type
159 END TYPE cp_gauxc_grid_type
160
161 TYPE cp_gauxc_integrator_type
162 END TYPE cp_gauxc_integrator_type
163
164 TYPE cp_gauxc_status_type
165 END TYPE cp_gauxc_status_type
166
167#else
168
169 ! TODO can we make the single fields private somehow?
170
171 TYPE cp_gauxc_molecule_type
172 TYPE(gauxc_molecule_type) :: molecule
173 END TYPE cp_gauxc_molecule_type
174
175 TYPE cp_gauxc_basisset_type
176 TYPE(gauxc_basisset_type) :: basis
177 INTEGER :: max_l = -1
178 END TYPE cp_gauxc_basisset_type
179
180 TYPE cp_gauxc_grid_type
181 TYPE(gauxc_molgrid_type) :: grid
182 TYPE(gauxc_load_balancer_type) :: lb
183 TYPE(gauxc_load_balancer_factory_type) :: lbf
184 TYPE(gauxc_molecular_weights_type) :: mw
185 TYPE(gauxc_molecular_weights_factory_type) :: mwf
186 TYPE(gauxc_runtime_environment_type) :: rt
187 LOGICAL :: owns_rt = .false.
188 END TYPE cp_gauxc_grid_type
189
190 TYPE cp_gauxc_integrator_type
191 TYPE(gauxc_functional_type) :: func
192 TYPE(gauxc_integrator_type) :: integrator
193 END TYPE cp_gauxc_integrator_type
194
195 TYPE cp_gauxc_status_type
196 TYPE(gauxc_status_type) :: status
197 END TYPE cp_gauxc_status_type
198
199 TYPE(gauxc_runtime_environment_type) :: rt
200 INTEGER :: rt_mpi_comm = -1
201 LOGICAL :: rt_has_mpi_comm = .false.
202
203#endif
204
205 TYPE cp_gauxc_xc_type
206 REAL(c_double) :: exc = 0.0_c_double
207 REAL(c_double), DIMENSION(:, :), ALLOCATABLE :: vxc_scalar, vxc_zeta
208 END TYPE cp_gauxc_xc_type
209
210 TYPE cp_gauxc_xc_gradient_type
211 REAL(c_double), ALLOCATABLE, DIMENSION(:) :: exc_grad
212 END TYPE cp_gauxc_xc_gradient_type
213
214 CHARACTER(len=*), PARAMETER :: no_gauxc_message = "Compile CP2K with GauXC to use this functionality!"
215
216 PUBLIC :: &
217 cp_gauxc_basisset_type, &
218 cp_gauxc_grid_type, &
219 cp_gauxc_integrator_type, &
220 cp_gauxc_molecule_type, &
221 cp_gauxc_status_type, &
222 cp_gauxc_xc_gradient_type, &
223 cp_gauxc_xc_type, &
224 gauxc_check_status, &
225 gauxc_compute_xc_gradient, &
226 gauxc_compute_xc, &
227 gauxc_create_basisset, &
228 gauxc_create_grid, &
229 gauxc_create_integrator, &
230 gauxc_create_molecule, &
231 gauxc_destroy_basisset, &
232 gauxc_destroy_grid, &
233 gauxc_destroy_integrator, &
234 gauxc_destroy_molecule, &
235 gauxc_finalize, &
236 gauxc_init, &
237 gauxc_write_basisset_hdf5, &
238 gauxc_write_molecule_hdf5
239CONTAINS
240
241! **************************************************************************************************
242!> \brief ...
243!> \param status ...
244! **************************************************************************************************
245 SUBROUTINE print_gauxc_status_message(status)
246 ! IMPORT :: c_ptr
247 TYPE(cp_gauxc_status_type) :: status
248
249#ifdef __GAUXC
250 CHARACTER(kind=c_char), POINTER :: s(:)
251 CHARACTER(len=32) :: stderr_env
252 INTEGER :: i, ierr, iw
253 LOGICAL :: print_to_stderr
254 INTEGER, PARAMETER :: status_message_length = 4096
255
256 iw = cp_logger_get_default_io_unit()
257 ierr = error_unit
258 CALL get_environment_variable("CP2K_GAUXC_STATUS_STDERR", stderr_env)
259 CALL uppercase(stderr_env)
260 SELECT CASE (trim(stderr_env))
261 CASE ("", "0", "FALSE", "F", "OFF", "NO")
262 print_to_stderr = .false.
263 CASE ("1", "TRUE", "T", "ON", "YES")
264 print_to_stderr = .true.
265 CASE DEFAULT
266 print_to_stderr = .true.
267 END SELECT
268 IF (iw > 0) THEN
269 WRITE (unit=iw, fmt='(a,1x,i0)') "GauXC returned with status code", status%status%code
270 IF (c_associated(status%status%message)) THEN
271 WRITE (unit=iw, fmt='(a)', advance='no') "GauXC status message: ["
272
273 CALL c_f_pointer(status%status%message, s, [status_message_length])
274 DO i = 1, SIZE(s)
275 IF (s(i) == c_null_char) EXIT
276 WRITE (unit=iw, fmt='(A)', advance='no') s(i)
277 END DO
278
279 WRITE (unit=iw, fmt='(a)') "]"
280 ELSE
281 WRITE (unit=iw, fmt='(a)') "GauXC status message: [null]"
282 END IF
283 END IF
284 IF (print_to_stderr) THEN
285 WRITE (unit=ierr, fmt='(a,1x,i0)') "GauXC returned with status code", status%status%code
286 IF (c_associated(status%status%message)) THEN
287 WRITE (unit=ierr, fmt='(a)', advance='no') "GauXC status message: ["
288
289 CALL c_f_pointer(status%status%message, s, [status_message_length])
290 DO i = 1, SIZE(s)
291 IF (s(i) == c_null_char) EXIT
292 WRITE (unit=ierr, fmt='(A)', advance='no') s(i)
293 END DO
294
295 WRITE (unit=ierr, fmt='(a)') "]"
296 ELSE
297 WRITE (unit=ierr, fmt='(a)') "GauXC status message: [null]"
298 END IF
299 END IF
300#else
301 mark_used(status)
302#endif
303 END SUBROUTINE print_gauxc_status_message
304
305! **************************************************************************************************
306!> \brief ...
307!> \param mpi_comm ...
308!> \param status ...
309! **************************************************************************************************
310 SUBROUTINE gauxc_init(mpi_comm, status)
311 INTEGER, INTENT(IN), OPTIONAL :: mpi_comm
312 TYPE(cp_gauxc_status_type), INTENT(OUT) :: status
313
314#ifdef __GAUXC
315#if defined(GAUXC_HAS_MPI) && defined(__parallel)
316 IF (PRESENT(mpi_comm)) THEN
317 rt = gauxc_runtime_environment_new(status%status, mpi_comm)
318 rt_mpi_comm = mpi_comm
319 rt_has_mpi_comm = .true.
320 ELSE
321 rt = gauxc_runtime_environment_new(status%status)
322 rt_mpi_comm = -1
323 rt_has_mpi_comm = .false.
324 END IF
325#else
326 mark_used(mpi_comm)
327 rt = gauxc_runtime_environment_new(status%status)
328 rt_mpi_comm = -1
329 rt_has_mpi_comm = .false.
330#endif
331 gauxc_return_if_error(status)
332#else
333 mark_used(mpi_comm)
334 mark_used(status)
335#endif
336 END SUBROUTINE gauxc_init
337
338! **************************************************************************************************
339!> \brief ...
340!> \param status ...
341! **************************************************************************************************
342 SUBROUTINE gauxc_finalize(status)
343 TYPE(cp_gauxc_status_type), INTENT(OUT) :: status
344
345#ifdef __GAUXC
346 CALL gauxc_runtime_environment_delete(status%status, rt)
347 gauxc_return_if_error(status)
348 rt_mpi_comm = -1
349 rt_has_mpi_comm = .false.
350#else
351 mark_used(status)
352#endif
353 END SUBROUTINE gauxc_finalize
354
355! **************************************************************************************************
356!> \brief ...
357!> \param particle_set ...
358!> \param status ...
359!> \return ...
360! **************************************************************************************************
361 FUNCTION gauxc_create_molecule(particle_set, status) RESULT(res)
362 TYPE(particle_type), DIMENSION(:), INTENT(IN) :: particle_set
363 TYPE(cp_gauxc_status_type), INTENT(OUT) :: status
364 TYPE(cp_gauxc_molecule_type) :: res
365
366#ifdef __GAUXC
367 CHARACTER(LEN=2) :: element_symbol
368 INTEGER :: atomic_number, i, natoms
369 TYPE(atomic_kind_type), POINTER :: atomic_kind
370 TYPE(gauxc_atom_type), ALLOCATABLE, DIMENSION(:) :: atoms
371
372 natoms = SIZE(particle_set)
373 ALLOCATE (atoms(natoms))
374
375 DO i = 1, natoms
376 atomic_kind => particle_set(i)%atomic_kind
377 CALL get_atomic_kind(atomic_kind, element_symbol=element_symbol)
378 CALL get_ptable_info(element_symbol, number=atomic_number)
379 atoms(i)%atomic_number = int(atomic_number, c_int64_t)
380 atoms(i)%x = real(particle_set(i)%r(1), c_double)
381 atoms(i)%y = real(particle_set(i)%r(2), c_double)
382 atoms(i)%z = real(particle_set(i)%r(3), c_double)
383 END DO
384
385 res%molecule = gauxc_molecule_new_from_atoms(status%status, atoms, int(natoms, c_size_t))
386 gauxc_return_if_error(status)
387
388 DEALLOCATE (atoms)
389#else
390 mark_used(particle_set)
391 mark_used(res)
392 mark_used(status)
393 cpabort(no_gauxc_message)
394#endif
395 END FUNCTION gauxc_create_molecule
396
397! **************************************************************************************************
398!> \brief ...
399!> \param qs_kind_set ...
400!> \param particle_set ...
401!> \param status ...
402!> \return ...
403! **************************************************************************************************
404 FUNCTION gauxc_create_basisset(qs_kind_set, particle_set, status) RESULT(res)
405 TYPE(qs_kind_type), DIMENSION(:), INTENT(IN), &
406 POINTER :: qs_kind_set
407 TYPE(particle_type), DIMENSION(:), INTENT(IN) :: particle_set
408 TYPE(cp_gauxc_status_type), INTENT(OUT) :: status
409 TYPE(cp_gauxc_basisset_type) :: res
410
411#ifdef __GAUXC
412 INTEGER :: iatom, ikind, iprim, iset, ishell, lval, &
413 nkind, npgf, nset, nshell, &
414 nshell_total, shell_index, natoms
415 REAL(c_double), DIMENSION(3) :: shell_origin
416 TYPE(atomic_kind_type), POINTER :: atomic_kind
417 TYPE(gauxc_shell_type), ALLOCATABLE, DIMENSION(:) :: shells
418 TYPE(gto_basis_set_p_type), DIMENSION(:), POINTER :: basis_set_list
419 TYPE(gto_basis_set_type), POINTER :: gto_basis
420
421 nkind = SIZE(qs_kind_set)
422 natoms = SIZE(particle_set)
423
424 ALLOCATE (basis_set_list(nkind))
425 CALL basis_set_list_setup(basis_set_list, "ORB", qs_kind_set)
426
427 nshell_total = 0
428 DO iatom = 1, natoms
429 atomic_kind => particle_set(iatom)%atomic_kind
430 CALL get_atomic_kind(atomic_kind, kind_number=ikind)
431 gto_basis => basis_set_list(ikind)%gto_basis_set
432 cpassert(ASSOCIATED(gto_basis))
433 ! CALL write_gto_basis_set(gto_basis, 6, "–––––GAUXC-CREATE-BASISSET–––––")
434 nshell_total = nshell_total + sum(gto_basis%nshell)
435 END DO
436
437 ALLOCATE (shells(nshell_total))
438
439 shell_index = 0
440 res%max_l = -1
441 DO iatom = 1, natoms ! for each atom
442 atomic_kind => particle_set(iatom)%atomic_kind
443 CALL get_atomic_kind(atomic_kind, kind_number=ikind)
444 gto_basis => basis_set_list(ikind)%gto_basis_set
445 cpassert(ASSOCIATED(gto_basis))
446
447 shell_origin(1) = real(particle_set(iatom)%r(1), c_double)
448 shell_origin(2) = real(particle_set(iatom)%r(2), c_double)
449 shell_origin(3) = real(particle_set(iatom)%r(3), c_double)
450
451 nset = gto_basis%nset
452 cpassert(nset == SIZE(gto_basis%nshell))
453 DO iset = 1, nset ! for each shell group
454 nshell = gto_basis%nshell(iset)
455 npgf = gto_basis%npgf(iset) ! corresponds with nprim of gauxc
456
457 DO ishell = 1, gto_basis%nshell(iset) ! for each shell within the shell group
458 shell_index = shell_index + 1 ! global shell index, flattened over atoms and groups
459 lval = gto_basis%l(ishell, iset)
460 res%max_l = max(res%max_l, lval)
461 shells(shell_index)%l = int(lval, c_int32_t)
462 ! FIXME hardcoded true param
463 ! pure=1: spherical Gaussians; pure=0: cartesian Gaussians
464 shells(shell_index)%pure = .true._c_bool
465 shells(shell_index)%nprim = int(npgf, c_int32_t)
466 shells(shell_index)%origin = shell_origin
467
468 DO iprim = 1, npgf
469 shells(shell_index)%exponents(iprim) = &
470 REAL(gto_basis%zet(iprim, iset), c_double)
471 shells(shell_index)%coefficients(iprim) = &
472 REAL(gto_basis%norm_cgf(gto_basis%first_cgf(ishell, iset))* &
473 gto_basis%gcc(iprim, ishell, iset), c_double)
474 END DO
475 END DO
476 END DO
477 END DO
478
479 res%basis = gauxc_basisset_new_from_shells( &
480 status%status, &
481 shells, &
482 normalize=.false.)
483 gauxc_return_if_error(status)
484
485 DEALLOCATE (shells)
486 DEALLOCATE (basis_set_list)
487
488#else
489 mark_used(particle_set)
490 mark_used(qs_kind_set)
491 mark_used(res)
492 mark_used(status)
493 cpabort(no_gauxc_message)
494#endif
495 END FUNCTION gauxc_create_basisset
496
497! **************************************************************************************************
498!> \brief ...
499!> \param molecule ...
500!> \param basis ...
501!> \param grid_type ...
502!> \param radial_quadrature ...
503!> \param pruning_scheme ...
504!> \param lb_exec_space ...
505!> \param batch_size ...
506!> \param device_runtime_fill_fraction ...
507!> \param status ...
508!> \param mpi_comm optional communicator for a grid-local GauXC runtime
509!> \param force_new_runtime force creation of a grid-local GauXC runtime
510!> \return ...
511! **************************************************************************************************
512 FUNCTION gauxc_create_grid( &
513 molecule, &
514 basis, &
515 grid_type, &
516 radial_quadrature, &
517 pruning_scheme, &
518 lb_exec_space, &
519 batch_size, &
520 device_runtime_fill_fraction, &
521 status, &
522 mpi_comm, &
523 force_new_runtime) RESULT(res)
524
525 TYPE(cp_gauxc_molecule_type), INTENT(IN) :: molecule
526 TYPE(cp_gauxc_basisset_type), INTENT(in) :: basis
527 CHARACTER(len=*) :: grid_type, lb_exec_space, &
528 pruning_scheme, radial_quadrature
529 INTEGER :: batch_size
530 REAL(c_double), INTENT(IN) :: device_runtime_fill_fraction
531 TYPE(cp_gauxc_status_type), INTENT(OUT) :: status
532 INTEGER, INTENT(IN), OPTIONAL :: mpi_comm
533 LOGICAL, INTENT(IN), OPTIONAL :: force_new_runtime
534 TYPE(cp_gauxc_grid_type) :: res
535
536#ifdef __GAUXC
537 INTEGER(c_int) :: grid_type_local, int_exec_space_local, &
538 lb_exec_space_local, &
539 pruning_scheme_local, radial_quad_local
540 LOGICAL :: force_new_runtime_local, use_device_runtime
541
542 grid_type_local = read_atomic_grid_size(grid_type)
543 radial_quad_local = read_radial_quad(radial_quadrature)
544 pruning_scheme_local = read_pruning_scheme(pruning_scheme)
545 lb_exec_space_local = read_execution_space(lb_exec_space)
546 int_exec_space_local = read_execution_space("host")
547 use_device_runtime = (lb_exec_space_local == gauxc_executionspace%device)
548 force_new_runtime_local = .false.
549 IF (PRESENT(force_new_runtime)) force_new_runtime_local = force_new_runtime
550 res%owns_rt = .false.
551
552 IF (use_device_runtime) THEN
553#ifdef GAUXC_HAS_DEVICE
554#if defined(GAUXC_HAS_MPI) && defined(__parallel)
555 IF (PRESENT(mpi_comm)) THEN
556 res%rt = gauxc_device_runtime_environment_new( &
557 status%status, mpi_comm, device_runtime_fill_fraction)
558 ELSE
559 res%rt = gauxc_device_runtime_environment_new( &
560 status%status, device_runtime_fill_fraction)
561 END IF
562#else
563 mark_used(mpi_comm)
564 res%rt = gauxc_device_runtime_environment_new( &
565 status%status, device_runtime_fill_fraction)
566#endif
567 gauxc_return_if_error(status)
568 res%owns_rt = .true.
569#else
570 mark_used(device_runtime_fill_fraction)
571 cpabort("GauXC was built without device runtime support")
572#endif
573 ELSE
574#if defined(GAUXC_HAS_MPI) && defined(__parallel)
575 IF (PRESENT(mpi_comm)) THEN
576 ! Reuse the global runtime when the requested communicator matches
577 ! the communicator used during gauxc_init.
578 IF (force_new_runtime_local .OR. .NOT. rt_has_mpi_comm .OR. &
579 mpi_comm /= rt_mpi_comm) THEN
580 res%rt = gauxc_runtime_environment_new(status%status, mpi_comm)
581 gauxc_return_if_error(status)
582 res%owns_rt = .true.
583 END IF
584 END IF
585#else
586 mark_used(mpi_comm)
587 mark_used(force_new_runtime)
588#endif
589 END IF
590
591 res%grid = gauxc_molgrid_new_default( &
592 status%status, &
593 molecule%molecule, &
594 pruning_scheme_local, &
595 int(batch_size, c_int64_t), &
596 radial_quad_local, &
597 grid_type_local)
598 gauxc_return_if_error(status)
599
600 res%lbf = gauxc_load_balancer_factory_new( &
601 status%status, &
602 lb_exec_space_local)
603 gauxc_return_if_error(status)
604
605 IF (res%owns_rt) THEN
606 res%lb = gauxc_load_balancer_factory_get_instance( &
607 status%status, &
608 res%lbf, &
609 res%rt, &
610 molecule%molecule, &
611 res%grid, &
612 basis%basis)
613 ELSE
614 res%lb = gauxc_load_balancer_factory_get_instance( &
615 status%status, &
616 res%lbf, &
617 rt, &
618 molecule%molecule, &
619 res%grid, &
620 basis%basis)
621 END IF
622 gauxc_return_if_error(status)
623
624 res%mwf = gauxc_molecular_weights_factory_new( &
625 status%status, &
626 int_exec_space_local)
627 gauxc_return_if_error(status)
628
629 res%mw = gauxc_get_instance( &
630 status%status, &
631 res%mwf)
632 gauxc_return_if_error(status)
633
634 CALL gauxc_molecular_weights_modify_weights( &
635 status%status, &
636 res%mw, &
637 res%lb)
638 gauxc_return_if_error(status)
639
640#else
641 mark_used(basis)
642 mark_used(batch_size)
643 mark_used(device_runtime_fill_fraction)
644 mark_used(grid_type)
645 mark_used(lb_exec_space)
646 mark_used(mpi_comm)
647 mark_used(force_new_runtime)
648 mark_used(molecule)
649 mark_used(pruning_scheme)
650 mark_used(radial_quadrature)
651 mark_used(res)
652 mark_used(status)
653 cpabort(no_gauxc_message)
654#endif
655 END FUNCTION gauxc_create_grid
656
657! **************************************************************************************************
658!> \brief ...
659!> \param xc_functional_name ...
660!> \param grid ...
661!> \param int_exec_space ...
662!> \param lwd_kernel ...
663!> \param nspins ...
664!> \param status ...
665!> \return ...
666! **************************************************************************************************
667 FUNCTION gauxc_create_integrator( &
668 xc_functional_name, &
669 grid, &
670 int_exec_space, &
671 lwd_kernel, &
672 nspins, &
673 status) RESULT(res)
674
675 CHARACTER(len=*), INTENT(IN) :: xc_functional_name, int_exec_space, &
676 lwd_kernel
677 TYPE(cp_gauxc_grid_type), INTENT(IN) :: grid
678 INTEGER, INTENT(IN) :: nspins
679 TYPE(cp_gauxc_status_type), INTENT(OUT) :: status
680 TYPE(cp_gauxc_integrator_type) :: res
681
682#ifdef __GAUXC
683 INTEGER(c_int) :: int_exec_space_local
684 LOGICAL(c_bool) :: polarized
685
686 polarized = (nspins == 2)
687 res%func = gauxc_functional_from_string( &
688 status%status, &
689 xc_functional_name, &
690 polarized)
691 gauxc_return_if_error(status)
692
693 int_exec_space_local = read_execution_space(int_exec_space)
694 res%integrator = gauxc_integrator_new( &
695 status%status, &
696 res%func, &
697 grid%lb, &
698 int_exec_space_local, &
699 local_work_kernel_name=trim(lwd_kernel))
700 gauxc_return_if_error(status)
701
702#else
703 mark_used(grid)
704 mark_used(int_exec_space)
705 mark_used(lwd_kernel)
706 mark_used(nspins)
707 mark_used(res)
708 mark_used(status)
709 mark_used(xc_functional_name)
710 cpabort(no_gauxc_message)
711#endif
712 END FUNCTION gauxc_create_integrator
713
714! **************************************************************************************************
715!> \brief ...
716!> \param integrator ...
717!> \param density_scalar ...
718!> \param density_zeta ...
719!> \param nspins ...
720!> \param status ...
721!> \param model ...
722!> \return ...
723! **************************************************************************************************
724 FUNCTION gauxc_compute_xc( &
725 integrator, &
726 density_scalar, &
727 density_zeta, &
728 nspins, &
729 status, &
730 model) RESULT(res)
731
732 TYPE(cp_gauxc_integrator_type), INTENT(IN) :: integrator
733 REAL(c_double), DIMENSION(:, :), INTENT(IN) :: density_scalar
734 REAL(c_double), DIMENSION(:, :), INTENT(IN), &
735 OPTIONAL :: density_zeta
736 INTEGER, INTENT(IN) :: nspins
737 TYPE(cp_gauxc_status_type), INTENT(OUT) :: status
738 CHARACTER(len=*), INTENT(IN), OPTIONAL :: model
739 TYPE(cp_gauxc_xc_type) :: res
740
741#ifdef __GAUXC
742 CHARACTER(len=default_path_length) :: model_key
743 LOGICAL :: use_gauxc_model
744 REAL(c_double), ALLOCATABLE, DIMENSION(:, :) :: density_scalar_rks
745#ifdef GAUXC_HAS_ONEDFT
746 REAL(c_double), ALLOCATABLE, DIMENSION(:, :) :: density_zeta_zero
747#if defined (__HAS_IEEE_EXCEPTIONS)
748 LOGICAL, DIMENSION(5) :: ieee_halt
749#endif
750 INTEGER :: omp_max_threads_restore
751#endif
752
753 use_gauxc_model = .false.
754 IF (PRESENT(model)) THEN
755 model_key = adjustl(model)
756 CALL uppercase(model_key)
757 use_gauxc_model = (trim(model_key) /= "" .AND. trim(model_key) /= "NONE")
758 END IF
759
760 IF (.NOT. ALLOCATED(res%vxc_scalar)) THEN
761 ALLOCATE (res%vxc_scalar, mold=density_scalar)
762 ELSE
763 cpassert(all(shape(res%vxc_scalar) == shape(density_scalar)))
764 END IF
765 res%vxc_scalar = 0._dp
766
767 IF (use_gauxc_model) THEN
768#ifndef GAUXC_HAS_ONEDFT
769 cpabort("GauXC lacks Skala support")
770#else
771 ! Skala may change the OpenMP team size for later parallel regions.
772 ! Restore max threads only; omp_get_num_threads() is 1 here.
773 omp_max_threads_restore = omp_get_max_threads()
774#if defined (__HAS_IEEE_EXCEPTIONS)
775 CALL ieee_get_halting_mode(ieee_all, ieee_halt)
776 CALL ieee_set_halting_mode(ieee_all, .false.)
777#endif
778 IF (.NOT. ALLOCATED(res%vxc_zeta)) THEN
779 ALLOCATE (res%vxc_zeta, mold=density_scalar)
780 ELSE
781 cpassert(all(shape(res%vxc_zeta) == shape(density_scalar)))
782 END IF
783 res%vxc_zeta = 0._dp
784
785 IF (nspins == 1) THEN
786 ALLOCATE (density_zeta_zero, mold=density_scalar)
787 density_zeta_zero = 0._dp
788 CALL gauxc_integrator_eval_exc_vxc_onedft_uks( &
789 status%status, &
790 integrator%integrator, &
791 density_scalar, &
792 density_zeta_zero, &
793 trim(model), &
794 res%exc, &
795 res%vxc_scalar, &
796 res%vxc_zeta)
797 DEALLOCATE (density_zeta_zero)
798 ELSE
799 cpassert(PRESENT(density_zeta))
800 CALL gauxc_integrator_eval_exc_vxc_onedft_uks( &
801 status%status, &
802 integrator%integrator, &
803 density_scalar, &
804 density_zeta, &
805 trim(model), &
806 res%exc, &
807 res%vxc_scalar, &
808 res%vxc_zeta)
809 END IF
810#if defined (__HAS_IEEE_EXCEPTIONS)
811 CALL ieee_set_halting_mode(ieee_all, ieee_halt)
812#endif
813 CALL omp_set_num_threads(omp_max_threads_restore)
814 gauxc_return_if_error(status)
815 RETURN
816#endif
817 END IF
818
819 IF (nspins == 1) THEN
820 ! xmat factor 2 is applied by both CP2K and GauXC
821 ! "unapply" it here to even things back out.
822 ! This is NOT necessary in the Skala branch.
823 ALLOCATE (density_scalar_rks, mold=density_scalar)
824 density_scalar_rks(:, :) = 0.5_dp*density_scalar
825 CALL gauxc_integrator_eval_exc_vxc_rks( &
826 status%status, &
827 integrator%integrator, &
828 density_scalar_rks, &
829 res%exc, &
830 res%vxc_scalar)
831 DEALLOCATE (density_scalar_rks)
832 ELSE
833 cpassert(PRESENT(density_zeta))
834
835 IF (.NOT. ALLOCATED(res%vxc_zeta)) THEN
836 ALLOCATE (res%vxc_zeta, mold=density_zeta)
837 ELSE
838 cpassert(all(shape(res%vxc_zeta) == shape(density_scalar)))
839 END IF
840 res%vxc_zeta = 0._dp
841
842 CALL gauxc_integrator_eval_exc_vxc_uks( &
843 status%status, &
844 integrator%integrator, &
845 density_scalar, &
846 density_zeta, &
847 res%exc, &
848 res%vxc_scalar, &
849 res%vxc_zeta)
850 END IF
851 gauxc_return_if_error(status)
852
853#else
854 mark_used(integrator)
855 mark_used(density_scalar)
856 mark_used(density_zeta)
857 mark_used(nspins)
858 mark_used(status)
859 mark_used(model)
860 cpabort(no_gauxc_message)
861#endif
862 END FUNCTION gauxc_compute_xc
863
864! **************************************************************************************************
865!> \brief ...
866!> \param integrator ...
867!> \param density_scalar ...
868!> \param density_zeta ...
869!> \param nspins ...
870!> \param natom ...
871!> \param status ...
872!> \param model ...
873!> \return ...
874! **************************************************************************************************
875 FUNCTION gauxc_compute_xc_gradient( &
876 integrator, &
877 density_scalar, &
878 density_zeta, &
879 nspins, &
880 natom, &
881 status, &
882 model) RESULT(res)
883
884 TYPE(cp_gauxc_integrator_type), INTENT(IN) :: integrator
885 REAL(c_double), DIMENSION(:, :), INTENT(IN) :: density_scalar
886 REAL(c_double), DIMENSION(:, :), INTENT(IN), &
887 OPTIONAL :: density_zeta
888 INTEGER, INTENT(IN) :: nspins, natom
889 TYPE(cp_gauxc_status_type), INTENT(OUT) :: status
890 CHARACTER(len=*), INTENT(IN), OPTIONAL :: model
891 TYPE(cp_gauxc_xc_gradient_type) :: res
892
893#ifdef __GAUXC
894 CHARACTER(len=default_path_length) :: model_key
895 LOGICAL :: use_gauxc_model
896 REAL(c_double), ALLOCATABLE, DIMENSION(:, :) :: density_scalar_rks
897#ifdef GAUXC_HAS_ONEDFT
898 REAL(c_double), ALLOCATABLE, DIMENSION(:, :) :: density_zeta_zero
899#if defined (__HAS_IEEE_EXCEPTIONS)
900 LOGICAL, DIMENSION(5) :: ieee_halt
901#endif
902 INTEGER :: omp_max_threads_restore
903#endif
904
905 ALLOCATE (res%exc_grad(3*natom))
906 res%exc_grad = 0._dp
907
908 use_gauxc_model = .false.
909 IF (PRESENT(model)) THEN
910 model_key = adjustl(model)
911 CALL uppercase(model_key)
912 use_gauxc_model = (trim(model_key) /= "" .AND. trim(model_key) /= "NONE")
913 END IF
914
915 IF (use_gauxc_model) THEN
916#ifndef GAUXC_HAS_ONEDFT
917 cpabort("GauXC lacks Skala support")
918#else
919 ! Skala may change the OpenMP team size for later parallel regions.
920 ! Restore max threads only; omp_get_num_threads() is 1 here.
921 omp_max_threads_restore = omp_get_max_threads()
922#if defined (__HAS_IEEE_EXCEPTIONS)
923 CALL ieee_get_halting_mode(ieee_all, ieee_halt)
924 CALL ieee_set_halting_mode(ieee_all, .false.)
925#endif
926 IF (nspins == 1) THEN
927 ALLOCATE (density_zeta_zero, mold=density_scalar)
928 density_zeta_zero = 0._dp
929 CALL gauxc_integrator_eval_exc_grad_onedft_uks( &
930 status%status, &
931 integrator%integrator, &
932 density_scalar, &
933 density_zeta_zero, &
934 trim(model), &
935 res%exc_grad)
936 DEALLOCATE (density_zeta_zero)
937 ELSE
938 cpassert(PRESENT(density_zeta))
939 CALL gauxc_integrator_eval_exc_grad_onedft_uks( &
940 status%status, &
941 integrator%integrator, &
942 density_scalar, &
943 density_zeta, &
944 trim(model), &
945 res%exc_grad)
946 END IF
947#if defined (__HAS_IEEE_EXCEPTIONS)
948 CALL ieee_set_halting_mode(ieee_all, ieee_halt)
949#endif
950 CALL omp_set_num_threads(omp_max_threads_restore)
951 gauxc_return_if_error(status)
952 RETURN
953#endif
954 END IF
955
956 IF (nspins == 1) THEN
957 ALLOCATE (density_scalar_rks, mold=density_scalar)
958 density_scalar_rks(:, :) = 0.5_dp*density_scalar
959 CALL gauxc_integrator_eval_exc_grad_rks( &
960 status%status, &
961 integrator%integrator, &
962 density_scalar_rks, &
963 res%exc_grad)
964 DEALLOCATE (density_scalar_rks)
965 ELSE
966 cpassert(PRESENT(density_zeta))
967 CALL gauxc_integrator_eval_exc_grad_uks( &
968 status%status, &
969 integrator%integrator, &
970 density_scalar, &
971 density_zeta, &
972 res%exc_grad)
973 END IF
974 gauxc_return_if_error(status)
975
976#else
977 mark_used(density_scalar)
978 mark_used(density_zeta)
979 mark_used(res)
980 mark_used(integrator)
981 mark_used(model)
982 mark_used(natom)
983 mark_used(nspins)
984 mark_used(status)
985 cpabort(no_gauxc_message)
986#endif
987 END FUNCTION gauxc_compute_xc_gradient
988
989! **************************************************************************************************
990!> \brief ...
991!> \param molecule ...
992!> \param status ...
993! **************************************************************************************************
994 SUBROUTINE gauxc_destroy_molecule(molecule, status)
995 TYPE(cp_gauxc_molecule_type), INTENT(INOUT) :: molecule
996 TYPE(cp_gauxc_status_type), INTENT(OUT) :: status
997
998#ifdef __GAUXC
999 CALL gauxc_delete(status%status, molecule%molecule)
1000 gauxc_return_if_error(status)
1001#else
1002 mark_used(molecule)
1003 mark_used(status)
1004 cpabort(no_gauxc_message)
1005#endif
1006 END SUBROUTINE gauxc_destroy_molecule
1007
1008! **************************************************************************************************
1009!> \brief ...
1010!> \param basis ...
1011!> \param status ...
1012! **************************************************************************************************
1013 SUBROUTINE gauxc_destroy_basisset(basis, status)
1014 TYPE(cp_gauxc_basisset_type), INTENT(INOUT) :: basis
1015 TYPE(cp_gauxc_status_type), INTENT(OUT) :: status
1016
1017#ifdef __GAUXC
1018 CALL gauxc_delete(status%status, basis%basis)
1019 gauxc_return_if_error(status)
1020#else
1021 mark_used(basis)
1022 mark_used(status)
1023 cpabort(no_gauxc_message)
1024#endif
1025 END SUBROUTINE gauxc_destroy_basisset
1026
1027! **************************************************************************************************
1028!> \brief ...
1029!> \param grid_result ...
1030!> \param status ...
1031! **************************************************************************************************
1032 SUBROUTINE gauxc_destroy_grid(grid_result, status)
1033 TYPE(cp_gauxc_grid_type), INTENT(INOUT) :: grid_result
1034 TYPE(cp_gauxc_status_type), INTENT(OUT) :: status
1035
1036#ifdef __GAUXC
1037 CALL gauxc_delete(status%status, grid_result%mw)
1038 gauxc_return_if_error(status)
1039 CALL gauxc_delete(status%status, grid_result%mwf)
1040 gauxc_return_if_error(status)
1041 CALL gauxc_delete(status%status, grid_result%lb)
1042 gauxc_return_if_error(status)
1043 CALL gauxc_delete(status%status, grid_result%lbf)
1044 gauxc_return_if_error(status)
1045 CALL gauxc_delete(status%status, grid_result%grid)
1046 gauxc_return_if_error(status)
1047 IF (grid_result%owns_rt) THEN
1048 CALL gauxc_runtime_environment_delete(status%status, grid_result%rt)
1049 gauxc_return_if_error(status)
1050 grid_result%owns_rt = .false.
1051 END IF
1052#else
1053 mark_used(grid_result)
1054 mark_used(status)
1055 cpabort(no_gauxc_message)
1056#endif
1057 END SUBROUTINE gauxc_destroy_grid
1058
1059! **************************************************************************************************
1060!> \brief ...
1061!> \param integrator_result ...
1062!> \param status ...
1063! **************************************************************************************************
1064 SUBROUTINE gauxc_destroy_integrator(integrator_result, status)
1065 TYPE(cp_gauxc_integrator_type), INTENT(INOUT) :: integrator_result
1066 TYPE(cp_gauxc_status_type), INTENT(OUT) :: status
1067
1068#ifdef __GAUXC
1069 CALL gauxc_delete(status%status, integrator_result%integrator)
1070 gauxc_return_if_error(status)
1071 CALL gauxc_delete(status%status, integrator_result%func)
1072 gauxc_return_if_error(status)
1073#else
1074 mark_used(integrator_result)
1075 mark_used(status)
1076 cpabort(no_gauxc_message)
1077#endif
1078 END SUBROUTINE gauxc_destroy_integrator
1079
1080! **************************************************************************************************
1081!> \brief Checks gauxc status and prints error message before aborting
1082!> \param status the gauxc status to check
1083! **************************************************************************************************
1084 SUBROUTINE gauxc_check_status(status)
1085 TYPE(cp_gauxc_status_type), INTENT(IN) :: status
1086
1087#ifdef __GAUXC
1088 IF (status%status%code /= 0) THEN
1089 CALL print_gauxc_status_message(status)
1090 cpabort("GauXC returned with non-zero status code")
1091 END IF
1092#else
1093 mark_used(status)
1094#endif
1095 END SUBROUTINE gauxc_check_status
1096
1097!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
1098! From here on, it's private helpers !
1099!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
1100
1101#ifdef __GAUXC
1102
1103! **************************************************************************************************
1104!> \brief ...
1105!> \param spec ...
1106!> \return ...
1107! **************************************************************************************************
1108 PURE FUNCTION read_execution_space(spec) RESULT(val)
1109 CHARACTER(len=*), INTENT(IN) :: spec
1110 INTEGER(c_int) :: val
1111
1112 CHARACTER(len=LEN(spec)) :: spec_upper
1113
1114 spec_upper = spec
1115 CALL uppercase(spec_upper)
1116
1117 SELECT CASE (spec_upper)
1118 CASE ("HOST")
1119 val = gauxc_executionspace%host
1120 CASE ("DEVICE")
1121 val = gauxc_executionspace%device
1122 CASE DEFAULT
1123 val = gauxc_executionspace%host
1124 END SELECT
1125 END FUNCTION read_execution_space
1126
1127! **************************************************************************************************
1128!> \brief ...
1129!> \param spec ...
1130!> \return ...
1131! **************************************************************************************************
1132 PURE FUNCTION read_atomic_grid_size(spec) RESULT(val)
1133 CHARACTER(len=*), INTENT(IN) :: spec
1134 INTEGER(c_int) :: val
1135
1136 CHARACTER(len=LEN(spec)) :: spec_upper
1137
1138 spec_upper = spec
1139 CALL uppercase(spec_upper)
1140
1141 SELECT CASE (spec_upper)
1142 CASE ("FINE")
1143 val = gauxc_atomicgridsizedefault%finegrid
1144 CASE ("ULTRAFINE")
1145 val = gauxc_atomicgridsizedefault%ultrafinegrid
1146 CASE ("SUPERFINE")
1147 val = gauxc_atomicgridsizedefault%superfinegrid
1148 CASE ("GM3")
1149 val = gauxc_atomicgridsizedefault%gm3
1150 CASE ("GM5")
1151 val = gauxc_atomicgridsizedefault%gm5
1152 CASE DEFAULT
1153 val = gauxc_atomicgridsizedefault%finegrid
1154 END SELECT
1155 END FUNCTION read_atomic_grid_size
1156
1157! **************************************************************************************************
1158!> \brief ...
1159!> \param spec ...
1160!> \return ...
1161! **************************************************************************************************
1162 PURE FUNCTION read_radial_quad(spec) RESULT(val)
1163 CHARACTER(len=*), INTENT(IN) :: spec
1164 INTEGER(c_int) :: val
1165
1166 CHARACTER(len=LEN(spec)) :: spec_upper
1167
1168 spec_upper = spec
1169 CALL uppercase(spec_upper)
1170
1171 SELECT CASE (spec_upper)
1172 CASE ("BECKE")
1173 val = gauxc_radialquad%becke
1174 CASE ("MURAKNOWLES")
1175 val = gauxc_radialquad%mura_knowles
1176 CASE ("TREUTLERAHLRICHS")
1177 val = gauxc_radialquad%treutler_ahlrichs
1178 CASE ("MURRAYHANDYLAMING")
1179 val = gauxc_radialquad%murray_handy_laming
1180 CASE DEFAULT
1181 val = gauxc_radialquad%mura_knowles
1182 END SELECT
1183 END FUNCTION read_radial_quad
1184
1185! **************************************************************************************************
1186!> \brief ...
1187!> \param spec ...
1188!> \return ...
1189! **************************************************************************************************
1190 PURE FUNCTION read_pruning_scheme(spec) RESULT(val)
1191 CHARACTER(len=*), INTENT(IN) :: spec
1192 INTEGER(c_int) :: val
1193
1194 CHARACTER(len=LEN(spec)) :: spec_upper
1195
1196 spec_upper = spec
1197 CALL uppercase(spec_upper)
1198
1199 SELECT CASE (spec_upper)
1200 CASE ("UNPRUNED")
1201 val = gauxc_pruningscheme%unpruned
1202 CASE ("ROBUST")
1203 val = gauxc_pruningscheme%robust
1204 CASE ("TREUTLER")
1205 val = gauxc_pruningscheme%treutler
1206 CASE DEFAULT
1207 val = gauxc_pruningscheme%robust
1208 END SELECT
1209 END FUNCTION read_pruning_scheme
1210
1211#endif
1212
1213! **************************************************************************************************
1214!> \brief Write molecule data to HDF5 file for debugging
1215!> \param molecule ...
1216!> \param output_path ...
1217!> \param filename ...
1218!> \param dataset ...
1219!> \param status ...
1220! **************************************************************************************************
1221 SUBROUTINE gauxc_write_molecule_hdf5(molecule, output_path, filename, dataset, status)
1222 TYPE(cp_gauxc_molecule_type), INTENT(IN) :: molecule
1223 CHARACTER(len=*), INTENT(IN) :: output_path, filename, dataset
1224 TYPE(cp_gauxc_status_type), INTENT(INOUT) :: status
1225
1226#if defined(__GAUXC) && defined(GAUXC_HAS_HDF5)
1227 CHARACTER(len=default_path_length) :: full_path
1228
1229 full_path = trim(output_path)//"/"//trim(filename)
1230 CALL gauxc_write_hdf5_record(status%status, molecule%molecule, full_path, dataset)
1231#else
1232 mark_used(molecule)
1233 mark_used(output_path)
1234 mark_used(filename)
1235 mark_used(dataset)
1236 mark_used(status)
1237 cpabort("GauXC HDF5 output requires GauXC to be built with HDF5 support.")
1238#endif
1239 END SUBROUTINE gauxc_write_molecule_hdf5
1240
1241! **************************************************************************************************
1242!> \brief Write basis set data to HDF5 file for debugging
1243!> \param basis ...
1244!> \param output_path ...
1245!> \param filename ...
1246!> \param dataset ...
1247!> \param status ...
1248! **************************************************************************************************
1249 SUBROUTINE gauxc_write_basisset_hdf5(basis, output_path, filename, dataset, status)
1250 TYPE(cp_gauxc_basisset_type), INTENT(IN) :: basis
1251 CHARACTER(len=*), INTENT(IN) :: output_path, filename, dataset
1252 TYPE(cp_gauxc_status_type), INTENT(INOUT) :: status
1253
1254#if defined(__GAUXC) && defined(GAUXC_HAS_HDF5)
1255 CHARACTER(len=default_path_length) :: full_path
1256
1257 full_path = trim(output_path)//"/"//trim(filename)
1258 CALL gauxc_write_hdf5_record(status%status, basis%basis, full_path, dataset)
1259#else
1260 mark_used(basis)
1261 mark_used(output_path)
1262 mark_used(filename)
1263 mark_used(dataset)
1264 mark_used(status)
1265 cpabort("GauXC HDF5 output requires GauXC to be built with HDF5 support.")
1266#endif
1267 END SUBROUTINE gauxc_write_basisset_hdf5
1268
1269END MODULE xc_gauxc_interface
atomic_kind_types
Define the atomic kind types and their sub types.
Definition atomic_kind_types.F:23
atomic_kind_types::get_atomic_kind_set
subroutine, public get_atomic_kind_set(atomic_kind_set, atom_of_kind, kind_of, natom_of_kind, maxatom, natom, nshell, fist_potential_present, shell_present, shell_adiabatic, shell_check_distance, damping_present)
Get attributes of an atomic kind set.
Definition atomic_kind_types.F:223
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
basis_set_types
Definition basis_set_types.F:15
basis_set_types::write_gto_basis_set
subroutine, public write_gto_basis_set(gto_basis_set, output_unit, header)
Write a Gaussian-type orbital (GTO) basis set data set to the output unit.
Definition basis_set_types.F:1924
cp_dbcsr_api
Definition cp_dbcsr_api.F:8
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
integrator
Provides integrator routines (velocity verlet) for all the ensemble types.
Definition integrator.F:26
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
particle_types
Define the data structure for the particle information.
Definition particle_types.F:19
periodic_table
Periodic Table related data definitions.
Definition periodic_table.F:28
periodic_table::get_ptable_info
subroutine, public get_ptable_info(symbol, number, amass, ielement, covalent_radius, metallic_radius, vdw_radius, found)
Pass information about the kind given the element symbol.
Definition periodic_table.F:85
physcon
Definition of physical constants:
Definition physcon.F:68
physcon::bohr
real(kind=dp), parameter, public bohr
Definition physcon.F:147
qs_integral_utils
Some utility functions for the calculation of integrals.
Definition qs_integral_utils.F:14
qs_integral_utils::basis_set_list_setup
subroutine, public basis_set_list_setup(basis_set_list, basis_type, qs_kind_set)
Set up an easy accessible list of the basis sets for all kinds.
Definition qs_integral_utils.F:149
qs_kind_types
Define the quickstep kind type and their sub types.
Definition qs_kind_types.F:23
qs_kind_types::get_qs_kind
subroutine, public get_qs_kind(qs_kind, basis_set, basis_type, ncgf, nsgf, all_potential, tnadd_potential, gth_potential, sgp_potential, upf_potential, 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, hund_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, proj_shell_charge, lr_atom, do_mtlr, u_j_loop, ao_coef, 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:491
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
atomic_kind_types::atomic_kind_type
Provides all information about an atomic kind.
Definition atomic_kind_types.F:45
basis_set_types::gto_basis_set_p_type
Definition basis_set_types.F:94
basis_set_types::gto_basis_set_type
Definition basis_set_types.F:72
cp_dbcsr_api::dbcsr_p_type
Definition cp_dbcsr_api.F:172
particle_types::particle_type
Definition particle_types.F:35
qs_kind_types::qs_kind_type
Provides all information about a quickstep kind.
Definition qs_kind_types.F:190
print_gauxc_status_message
subroutine print_gauxc_status_message(status)
...
Definition xc_gauxc_interface.F:246