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external_potential_types.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! **************************************************************************************************
9!> \brief Definition of the atomic potential types.
10!> \par History
11!> GT, 22.09.2002: added elp_potential_types
12!> \author Matthias Krack (04.07.2000)
13! **************************************************************************************************
14MODULE external_potential_types
15
16 USE ao_util, ONLY: exp_radius
17 USE bibliography, ONLY: goedecker1996,&
18 hartwigsen1998,&
19 krack2000,&
20 krack2005,&
21 cite_reference
22 USE cp_linked_list_input, ONLY: cp_sll_val_next,&
23 cp_sll_val_type
24 USE cp_parser_methods, ONLY: parser_get_next_line,&
25 parser_get_object,&
26 parser_search_string,&
27 parser_test_next_token
28 USE cp_parser_types, ONLY: cp_parser_type,&
29 parser_create,&
30 parser_release
31 USE input_section_types, ONLY: section_vals_get,&
32 section_vals_list_get,&
33 section_vals_type,&
34 section_vals_val_set
35 USE input_val_types, ONLY: val_get,&
36 val_type
37 USE kinds, ONLY: default_path_length,&
38 default_string_length,&
39 dp
40 USE mathconstants, ONLY: dfac,&
41 fac,&
42 fourpi,&
43 pi,&
44 rootpi
45 USE mathlib, ONLY: symmetrize_matrix
46 USE memory_utilities, ONLY: reallocate
47 USE message_passing, ONLY: mp_para_env_type
48 USE orbital_pointers, ONLY: co,&
49 coset,&
50 init_orbital_pointers,&
51 nco,&
52 ncoset,&
53 nso
54 USE orbital_transformation_matrices, ONLY: orbtramat
55 USE periodic_table, ONLY: ptable
56 USE string_utilities, ONLY: remove_word,&
57 uppercase
58 USE upf_local_integrals, ONLY: upf_local_type
59 USE upf_projector_integrals, ONLY: upf_projector_init,&
60 upf_projector_type
61 USE upf_types, ONLY: atom_upfpot_type
62#include "../base/base_uses.f90"
63
64 IMPLICIT NONE
65
66 PRIVATE
67
68 ! Global parameters
69
70 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'external_potential_types'
71
72 ! Define the all-electron potential type
73 ! Literature: M. Krack and M. Parrinello,
74 ! Phys. Chem. Chem. Phys. 2, 2105 (2000)
75 TYPE all_potential_type
76 !MK PRIVATE
77 CHARACTER(LEN=default_string_length) :: name = ""
78 CHARACTER(LEN=default_string_length), &
79 DIMENSION(2) :: description = ["All-electron potential ", &
80 "Krack, Parrinello, PCCP 2, 2105 (2000)"]
81 REAL(kind=dp) :: alpha_core_charge = 0.0_dp, &
82 ccore_charge = 0.0_dp, &
83 core_charge_radius = 0.0_dp, &
84 zeff = 0.0_dp, zeff_correction = 0.0_dp
85 INTEGER :: z = 0
86 INTEGER, DIMENSION(:), POINTER :: elec_conf => null()
87 END TYPE all_potential_type
88
89 ! Define the effective charge & inducible dipole potential type (for Fist)
90 TYPE fist_potential_type
91 PRIVATE
92 CHARACTER(LEN=default_string_length) :: name = ""
93 CHARACTER(LEN=default_string_length), &
94 DIMENSION(1) :: description = "Effective charge and inducible dipole potential"
95 REAL(kind=dp) :: apol = 0.0_dp, cpol = 0.0_dp, mm_radius = 0.0_dp, qeff = 0.0_dp, &
96 qmmm_corr_radius = 0.0_dp, qmmm_radius = 0.0_dp
97
98 END TYPE fist_potential_type
99
100 ! Local potential type
101 ! V(r) = SUM_i exp(0.5*(r/rci)**2) * ( C1i + C2i (r/rci)**2 + C3i (r/rci)**4 ...)
102 ! alpha = 0.5/rci**2
103 TYPE local_potential_type
104 !PRIVATE
105 CHARACTER(LEN=default_string_length) :: name = ""
106 CHARACTER(LEN=default_string_length), &
107 DIMENSION(4) :: description = "Local short-range pseudopotential"
108 INTEGER :: ngau = 0, npol = 0
109 REAL(kind=dp) :: radius = 0.0_dp
110 REAL(kind=dp), DIMENSION(:), POINTER :: alpha => null()
111 REAL(kind=dp), DIMENSION(:, :), POINTER :: cval => null()
112 END TYPE local_potential_type
113
114 ! Define the GTH potential type
115 ! Literature: - S. Goedecker, M. Teter and J. Hutter,
116 ! Phys. Rev. B 54, 1703 (1996)
117 ! - C. Hartwigsen, S. Goedecker and J. Hutter,
118 ! Phys. Rev. B 58, 3641 (1998)
119 ! - M. Krack,
120 ! Theor. Chem. Acc. 114, 145 (2005)
121 TYPE gth_potential_type
122 CHARACTER(LEN=default_string_length) :: name = ""
123 CHARACTER(LEN=default_string_length) :: aliases = ""
124 CHARACTER(LEN=default_string_length), &
125 DIMENSION(4) :: description = ["Goedecker-Teter-Hutter pseudopotential", &
126 "Goedecker et al., PRB 54, 1703 (1996) ", &
127 "Hartwigsen et al., PRB 58, 3641 (1998)", &
128 "Krack, TCA 114, 145 (2005) "]
129 REAL(kind=dp) :: alpha_core_charge = 0.0_dp, &
130 alpha_ppl = 0.0_dp, &
131 ccore_charge = 0.0_dp, &
132 cerf_ppl = 0.0_dp, &
133 zeff = 0.0_dp, &
134 core_charge_radius = 0.0_dp, &
135 ppl_radius = 0.0_dp, &
136 ppnl_radius = 0.0_dp, &
137 zeff_correction = 0.0_dp
138 INTEGER :: lppnl = 0, &
139 lprj_ppnl_max = 0, &
140 nexp_ppl = 0, &
141 nppnl = 0, &
142 nprj_ppnl_max = 0, z = 0
143 REAL(kind=dp), DIMENSION(:), POINTER :: alpha_ppnl => null(), &
144 cexp_ppl => null()
145 INTEGER, DIMENSION(:), POINTER :: elec_conf => null()
146 ! Non-local projectors
147 INTEGER, DIMENSION(:), POINTER :: nprj_ppnl => null()
148 REAL(kind=dp), DIMENSION(:, :), POINTER :: cprj => null(), &
149 cprj_ppnl => null(), &
150 vprj_ppnl => null(), &
151 wprj_ppnl => null()
152 REAL(kind=dp), DIMENSION(:, :, :), POINTER :: hprj_ppnl => null(), &
153 kprj_ppnl => null()
154 ! Type extensions
155 ! Spin-orbit coupling (SOC) parameters
156 LOGICAL :: soc = .false.
157 ! NLCC
158 LOGICAL :: nlcc = .false.
159 INTEGER :: nexp_nlcc = 0
160 REAL(kind=dp), DIMENSION(:), POINTER :: alpha_nlcc => null()
161 INTEGER, DIMENSION(:), POINTER :: nct_nlcc => null()
162 REAL(kind=dp), DIMENSION(:, :), POINTER :: cval_nlcc => null()
163 ! LSD potential
164 LOGICAL :: lsdpot = .false.
165 INTEGER :: nexp_lsd = 0
166 REAL(kind=dp), DIMENSION(:), POINTER :: alpha_lsd => null()
167 INTEGER, DIMENSION(:), POINTER :: nct_lsd => null()
168 REAL(kind=dp), DIMENSION(:, :), POINTER :: cval_lsd => null()
169 ! Extended local potential
170 LOGICAL :: lpotextended = .false.
171 INTEGER :: nexp_lpot = 0
172 REAL(kind=dp), DIMENSION(:), POINTER :: alpha_lpot => null()
173 INTEGER, DIMENSION(:), POINTER :: nct_lpot => null()
174 REAL(kind=dp), DIMENSION(:, :), POINTER :: cval_lpot => null()
175 ! monovalent pseudopotential
176 LOGICAL :: monovalent = .false.
177 END TYPE gth_potential_type
178
179 TYPE sgp_potential_type
180 CHARACTER(LEN=default_string_length) :: name = ""
181 CHARACTER(LEN=default_string_length) :: aliases = ""
182 CHARACTER(LEN=default_string_length), &
183 DIMENSION(4) :: description = ["Separable Gaussian pseudopotential ", &
184 "M. Pelissier, N. Komiha, J.P. Daudey, JCC, 9, 298 (1988)", &
185 "create from ", &
186 " "]
187 ! CHARGE
188 INTEGER :: z = 0
189 REAL(kind=dp) :: zeff = 0.0_dp, &
190 zeff_correction = 0.0_dp
191 REAL(kind=dp) :: alpha_core_charge = 0.0_dp, &
192 ccore_charge = 0.0_dp, &
193 core_charge_radius = 0.0_dp
194 REAL(kind=dp) :: ppl_radius = 0.0_dp, ppnl_radius = 0.0_dp
195 INTEGER, DIMENSION(:), POINTER :: elec_conf => null()
196 ! LOCAL
197 LOGICAL :: ecp_local = .false.
198 INTEGER :: n_local = 0
199 REAL(kind=dp), DIMENSION(:), POINTER :: a_local => null()
200 REAL(kind=dp), DIMENSION(:), POINTER :: c_local => null()
201 ! ECP local
202 INTEGER :: nloc = 0 ! # terms
203 INTEGER, DIMENSION(1:10) :: nrloc = 0 ! r**(n-2)
204 REAL(dp), DIMENSION(1:10) :: aloc = 0.0_dp ! coefficient
205 REAL(dp), DIMENSION(1:10) :: bloc = 0.0_dp ! exponent
206 ! ECP semi-local
207 LOGICAL :: ecp_semi_local = .false.
208 INTEGER :: sl_lmax = 0
209 INTEGER, DIMENSION(0:10) :: npot = 0 ! # terms
210 INTEGER, DIMENSION(1:15, 0:10) :: nrpot = 0 ! r**(n-2)
211 REAL(dp), DIMENSION(1:15, 0:10) :: apot = 0.0_dp ! coefficient
212 REAL(dp), DIMENSION(1:15, 0:10) :: bpot = 0.0_dp ! exponent
213 ! NON-LOCAL
214 INTEGER :: n_nonlocal = 0
215 INTEGER :: nppnl = 0
216 INTEGER :: lmax = -1
217 LOGICAL, DIMENSION(0:5) :: is_nonlocal = .false.
218 REAL(kind=dp), DIMENSION(:), POINTER :: a_nonlocal => null()
219 REAL(kind=dp), DIMENSION(:, :), POINTER :: h_nonlocal => null()
220 REAL(kind=dp), DIMENSION(:, :, :), POINTER :: c_nonlocal => null()
221 REAL(kind=dp), DIMENSION(:, :), POINTER :: cprj_ppnl => null()
222 REAL(kind=dp), DIMENSION(:), POINTER :: vprj_ppnl => null()
223 ! Original scalar UPF projectors and their immutable quadrature cache.
224 TYPE(atom_upfpot_type), ALLOCATABLE :: upf_data
225 TYPE(upf_projector_type) :: upf_projectors
226 TYPE(upf_local_type) :: upf_local
227 ! NLCC
228 LOGICAL :: has_nlcc = .false.
229 INTEGER :: n_nlcc = 0
230 REAL(kind=dp), DIMENSION(:), POINTER :: a_nlcc => null()
231 REAL(kind=dp), DIMENSION(:), POINTER :: c_nlcc => null()
232 END TYPE sgp_potential_type
233
234 TYPE all_potential_p_type
235 TYPE(all_potential_type), POINTER :: all_potential => null()
236 END TYPE all_potential_p_type
237
238 TYPE gth_potential_p_type
239 TYPE(gth_potential_type), POINTER :: gth_potential => null()
240 END TYPE gth_potential_p_type
241
242 TYPE local_potential_p_type
243 TYPE(local_potential_type), POINTER :: local_potential => null()
244 END TYPE local_potential_p_type
245
246 TYPE sgp_potential_p_type
247 TYPE(sgp_potential_type), POINTER :: sgp_potential => null()
248 END TYPE sgp_potential_p_type
249
250 ! Public subroutines
251 PUBLIC :: allocate_potential, &
252 deallocate_potential, &
253 get_potential, &
254 init_potential, &
255 read_potential, &
256 set_potential, &
257 set_default_all_potential, &
258 write_potential, &
259 copy_potential
260
261 ! Public data types
262
263 PUBLIC :: all_potential_type, &
264 fist_potential_type, &
265 local_potential_type, &
266 gth_potential_type, &
267 sgp_potential_type
268 PUBLIC :: gth_potential_p_type, &
269 sgp_potential_p_type
270
271 INTERFACE allocate_potential
272 MODULE PROCEDURE allocate_all_potential, &
273 allocate_fist_potential, &
274 allocate_local_potential, &
275 allocate_gth_potential, &
276 allocate_sgp_potential
277 END INTERFACE
278
279 INTERFACE deallocate_potential
280 MODULE PROCEDURE deallocate_all_potential, &
281 deallocate_fist_potential, &
282 deallocate_local_potential, &
283 deallocate_sgp_potential, &
284 deallocate_gth_potential
285 END INTERFACE
286
287 INTERFACE get_potential
288 MODULE PROCEDURE get_all_potential, &
289 get_fist_potential, &
290 get_local_potential, &
291 get_gth_potential, &
292 get_sgp_potential
293 END INTERFACE
294
295 INTERFACE init_potential
296 MODULE PROCEDURE init_all_potential, &
297 init_gth_potential, &
298 init_sgp_potential
299 END INTERFACE
300
301 INTERFACE read_potential
302 MODULE PROCEDURE read_all_potential, &
303 read_all_potential_files, &
304 read_local_potential, &
305 read_local_potential_files, &
306 read_gth_potential, &
307 read_gth_potential_files
308 END INTERFACE
309
310 INTERFACE set_potential
311 MODULE PROCEDURE set_all_potential, &
312 set_fist_potential, &
313 set_local_potential, &
314 set_gth_potential, &
315 set_sgp_potential
316 END INTERFACE
317
318 INTERFACE write_potential
319 MODULE PROCEDURE write_all_potential, &
320 write_local_potential, &
321 write_gth_potential, &
322 write_sgp_potential
323 END INTERFACE
324
325 INTERFACE copy_potential
326 MODULE PROCEDURE copy_all_potential, &
327 copy_gth_potential, &
328 copy_sgp_potential
329 END INTERFACE
330
331CONTAINS
332
333! **************************************************************************************************
334!> \brief Abort after a potential could not be found in any requested library file.
335!> \param element_symbol ...
336!> \param potential_name ...
337!> \param potential_file_names ...
338! **************************************************************************************************
339 SUBROUTINE potential_files_not_found(element_symbol, potential_name, potential_file_names)
340
341 CHARACTER(LEN=*), INTENT(IN) :: element_symbol, potential_name
342 CHARACTER(LEN=*), DIMENSION(:), INTENT(IN) :: potential_file_names
343
344 CHARACTER(LEN=:), ALLOCATABLE :: file_list
345 INTEGER :: i
346
347 file_list = ""
348 DO i = 1, SIZE(potential_file_names)
349 file_list = trim(file_list)//"<"//trim(potential_file_names(i))//"> "
350 END DO
351 CALL cp_abort(__location__, &
352 "The requested potential <"//trim(potential_name)// &
353 "> for element <"//trim(element_symbol)// &
354 "> was not found in the potential files "//trim(file_list))
355
356 END SUBROUTINE potential_files_not_found
357
358! **************************************************************************************************
359!> \brief Allocate an atomic all-electron potential data set.
360!> \param potential ...
361!> \date 25.07.2000,
362!> \author MK
363!> \version 1.0
364! **************************************************************************************************
365 SUBROUTINE allocate_all_potential(potential)
366 TYPE(all_potential_type), INTENT(INOUT), POINTER :: potential
367
368 IF (ASSOCIATED(potential)) CALL deallocate_potential(potential)
369
370 ALLOCATE (potential)
371
372 END SUBROUTINE allocate_all_potential
373
374! **************************************************************************************************
375!> \brief Allocate an effective charge and inducible dipole potential data set.
376!> \param potential ...
377!> \date 05.03.2010
378!> \author Toon.Verstraelen@gmail.com
379! **************************************************************************************************
380 SUBROUTINE allocate_fist_potential(potential)
381 TYPE(fist_potential_type), INTENT(INOUT), POINTER :: potential
382
383 IF (ASSOCIATED(potential)) CALL deallocate_potential(potential)
384
385 ALLOCATE (potential)
386
387 END SUBROUTINE allocate_fist_potential
388
389! **************************************************************************************************
390!> \brief Allocate an atomic local potential data set.
391!> \param potential ...
392!> \date 24.01.2014
393!> \author JGH
394!> \version 1.0
395! **************************************************************************************************
396 SUBROUTINE allocate_local_potential(potential)
397 TYPE(local_potential_type), INTENT(INOUT), POINTER :: potential
398
399 IF (ASSOCIATED(potential)) CALL deallocate_potential(potential)
400
401 ALLOCATE (potential)
402
403 END SUBROUTINE allocate_local_potential
404
405! **************************************************************************************************
406!> \brief Allocate an atomic GTH potential data set.
407!> \param potential ...
408!> \date 25.07.2000
409!> \author MK
410!> \version 1.0
411! **************************************************************************************************
412 SUBROUTINE allocate_gth_potential(potential)
413 TYPE(gth_potential_type), INTENT(INOUT), POINTER :: potential
414
415 IF (ASSOCIATED(potential)) CALL deallocate_potential(potential)
416
417 ALLOCATE (potential)
418
419 END SUBROUTINE allocate_gth_potential
420
421! **************************************************************************************************
422!> \brief Allocate an atomic SGP potential data set.
423!> \param potential ...
424!> \version 1.0
425! **************************************************************************************************
426 SUBROUTINE allocate_sgp_potential(potential)
427 TYPE(sgp_potential_type), INTENT(INOUT), POINTER :: potential
428
429 IF (ASSOCIATED(potential)) CALL deallocate_potential(potential)
430
431 ALLOCATE (potential)
432
433 END SUBROUTINE allocate_sgp_potential
434! **************************************************************************************************
435!> \brief Deallocate an atomic all-electron potential data set.
436!> \param potential ...
437!> \date 03.11.2000
438!> \author MK
439!> \version 1.0
440! **************************************************************************************************
441 SUBROUTINE deallocate_all_potential(potential)
442 TYPE(all_potential_type), POINTER :: potential
443
444 IF (.NOT. ASSOCIATED(potential)) THEN
445 cpabort("The pointer potential is not associated.")
446 END IF
447
448 DEALLOCATE (potential%elec_conf)
449 DEALLOCATE (potential)
450
451 END SUBROUTINE deallocate_all_potential
452
453! **************************************************************************************************
454!> \brief Deallocate an effective charge and inducible dipole potential data set.
455!> \param potential ...
456!> \date 05.03.2010
457!> \author Toon.Verstraelen@gmail.com
458! **************************************************************************************************
459 SUBROUTINE deallocate_fist_potential(potential)
460 TYPE(fist_potential_type), POINTER :: potential
461
462 IF (.NOT. ASSOCIATED(potential)) THEN
463 cpabort("The pointer potential is not associated.")
464 END IF
465
466 ! Nothing exciting here yet.
467 DEALLOCATE (potential)
468
469 END SUBROUTINE deallocate_fist_potential
470
471! **************************************************************************************************
472!> \brief Deallocate an atomic local potential data set.
473!> \param potential ...
474!> \date 24.01.2014
475!> \author JGH
476!> \version 1.0
477! **************************************************************************************************
478 SUBROUTINE deallocate_local_potential(potential)
479 TYPE(local_potential_type), POINTER :: potential
480
481 IF (.NOT. ASSOCIATED(potential)) THEN
482 cpabort("The pointer potential is not associated.")
483 END IF
484
485 IF (ASSOCIATED(potential%alpha)) THEN
486 DEALLOCATE (potential%alpha)
487 END IF
488 IF (ASSOCIATED(potential%cval)) THEN
489 DEALLOCATE (potential%cval)
490 END IF
491
492 DEALLOCATE (potential)
493
494 END SUBROUTINE deallocate_local_potential
495
496! **************************************************************************************************
497!> \brief Deallocate an atomic GTH potential data set.
498!> \param potential ...
499!> \date 03.11.2000
500!> \author MK
501!> \version 1.0
502! **************************************************************************************************
503 SUBROUTINE deallocate_gth_potential(potential)
504 TYPE(gth_potential_type), POINTER :: potential
505
506 IF (.NOT. ASSOCIATED(potential)) THEN
507 cpabort("The pointer potential is not associated.")
508 END IF
509
510 DEALLOCATE (potential%elec_conf)
511 ! Deallocate the parameters of the local part
512
513 IF (ASSOCIATED(potential%cexp_ppl)) THEN
514 DEALLOCATE (potential%cexp_ppl)
515 END IF
516
517 ! Deallocate the parameters of the non-local part
518 IF (ASSOCIATED(potential%alpha_ppnl)) THEN
519 DEALLOCATE (potential%alpha_ppnl)
520 DEALLOCATE (potential%cprj)
521 DEALLOCATE (potential%cprj_ppnl)
522 DEALLOCATE (potential%hprj_ppnl)
523 DEALLOCATE (potential%kprj_ppnl)
524 DEALLOCATE (potential%nprj_ppnl)
525 DEALLOCATE (potential%vprj_ppnl)
526 DEALLOCATE (potential%wprj_ppnl)
527 END IF
528
529 IF (ASSOCIATED(potential%alpha_lpot)) THEN
530 DEALLOCATE (potential%alpha_lpot)
531 DEALLOCATE (potential%nct_lpot)
532 DEALLOCATE (potential%cval_lpot)
533 END IF
534
535 IF (ASSOCIATED(potential%alpha_lsd)) THEN
536 DEALLOCATE (potential%alpha_lsd)
537 DEALLOCATE (potential%nct_lsd)
538 DEALLOCATE (potential%cval_lsd)
539 END IF
540
541 IF (ASSOCIATED(potential%alpha_nlcc)) THEN
542 DEALLOCATE (potential%alpha_nlcc)
543 DEALLOCATE (potential%nct_nlcc)
544 DEALLOCATE (potential%cval_nlcc)
545 END IF
546
547 DEALLOCATE (potential)
548
549 END SUBROUTINE deallocate_gth_potential
550
551! **************************************************************************************************
552!> \brief Deallocate an atomic SGP potential data set.
553!> \param potential ...
554! **************************************************************************************************
555 SUBROUTINE deallocate_sgp_potential(potential)
556 TYPE(sgp_potential_type), POINTER :: potential
557
558 IF (.NOT. ASSOCIATED(potential)) THEN
559 cpabort("The pointer potential is not associated.")
560 END IF
561
562 IF (ASSOCIATED(potential%elec_conf)) THEN
563 DEALLOCATE (potential%elec_conf)
564 END IF
565 IF (ASSOCIATED(potential%a_local)) THEN
566 DEALLOCATE (potential%a_local)
567 END IF
568 IF (ASSOCIATED(potential%c_local)) THEN
569 DEALLOCATE (potential%c_local)
570 END IF
571
572 IF (ASSOCIATED(potential%a_nonlocal)) THEN
573 DEALLOCATE (potential%a_nonlocal)
574 END IF
575 IF (ASSOCIATED(potential%h_nonlocal)) THEN
576 DEALLOCATE (potential%h_nonlocal)
577 END IF
578 IF (ASSOCIATED(potential%c_nonlocal)) THEN
579 DEALLOCATE (potential%c_nonlocal)
580 END IF
581 IF (ASSOCIATED(potential%cprj_ppnl)) THEN
582 DEALLOCATE (potential%cprj_ppnl)
583 END IF
584 IF (ASSOCIATED(potential%vprj_ppnl)) THEN
585 DEALLOCATE (potential%vprj_ppnl)
586 END IF
587
588 IF (ASSOCIATED(potential%a_nlcc)) THEN
589 DEALLOCATE (potential%a_nlcc)
590 END IF
591 IF (ASSOCIATED(potential%c_nlcc)) THEN
592 DEALLOCATE (potential%c_nlcc)
593 END IF
594
595 DEALLOCATE (potential)
596
597 END SUBROUTINE deallocate_sgp_potential
598
599! **************************************************************************************************
600!> \brief Get attributes of an all-electron potential data set.
601!> \param potential ...
602!> \param name ...
603!> \param alpha_core_charge ...
604!> \param ccore_charge ...
605!> \param core_charge_radius ...
606!> \param z ...
607!> \param zeff ...
608!> \param zeff_correction ...
609!> \param elec_conf ...
610!> \date 11.01.2002
611!> \author MK
612!> \version 1.0
613! **************************************************************************************************
614 SUBROUTINE get_all_potential(potential, name, alpha_core_charge, &
615 ccore_charge, core_charge_radius, z, zeff, &
616 zeff_correction, elec_conf)
617 TYPE(all_potential_type), INTENT(IN) :: potential
618 CHARACTER(LEN=default_string_length), &
619 INTENT(OUT), OPTIONAL :: name
620 REAL(KIND=dp), INTENT(OUT), OPTIONAL :: alpha_core_charge, ccore_charge, &
621 core_charge_radius
622 INTEGER, INTENT(OUT), OPTIONAL :: z
623 REAL(KIND=dp), INTENT(OUT), OPTIONAL :: zeff, zeff_correction
624 INTEGER, DIMENSION(:), OPTIONAL, POINTER :: elec_conf
625
626 IF (PRESENT(name)) name = potential%name
627 IF (PRESENT(alpha_core_charge)) THEN
628 alpha_core_charge = potential%alpha_core_charge
629 END IF
630 IF (PRESENT(ccore_charge)) ccore_charge = potential%ccore_charge
631 IF (PRESENT(core_charge_radius)) THEN
632 core_charge_radius = potential%core_charge_radius
633 END IF
634 IF (PRESENT(z)) z = potential%z
635 IF (PRESENT(zeff)) zeff = potential%zeff
636 IF (PRESENT(zeff_correction)) zeff_correction = potential%zeff_correction
637 IF (PRESENT(elec_conf)) elec_conf => potential%elec_conf
638
639 END SUBROUTINE get_all_potential
640
641! **************************************************************************************************
642!> \brief Get attributes of an effective point charge and inducible dipole
643!> potential.
644!> \param potential ...
645!> \param name ...
646!> \param apol ...
647!> \param cpol ...
648!> \param mm_radius ...
649!> \param qeff ...
650!> \param qmmm_corr_radius ...
651!> \param qmmm_radius ...
652!> \date 05.03-2010
653!> \author Toon.Verstraelen@UGent.be
654! **************************************************************************************************
655 ELEMENTAL SUBROUTINE get_fist_potential(potential, name, apol, cpol, mm_radius, qeff, &
656 qmmm_corr_radius, qmmm_radius)
657 TYPE(fist_potential_type), INTENT(IN) :: potential
658 CHARACTER(LEN=default_string_length), &
659 INTENT(OUT), OPTIONAL :: name
660 REAL(kind=dp), INTENT(OUT), OPTIONAL :: apol, cpol, mm_radius, qeff, &
661 qmmm_corr_radius, qmmm_radius
662
663 IF (PRESENT(name)) name = potential%name
664 IF (PRESENT(apol)) apol = potential%apol
665 IF (PRESENT(cpol)) cpol = potential%cpol
666 IF (PRESENT(mm_radius)) mm_radius = potential%mm_radius
667 IF (PRESENT(qeff)) qeff = potential%qeff
668 IF (PRESENT(qmmm_corr_radius)) qmmm_corr_radius = potential%qmmm_corr_radius
669 IF (PRESENT(qmmm_radius)) qmmm_radius = potential%qmmm_radius
670
671 END SUBROUTINE get_fist_potential
672
673! **************************************************************************************************
674!> \brief Get attributes of an atomic local potential data set.
675!> \param potential ...
676!> \param name ...
677!> \param ngau ...
678!> \param npol ...
679!> \param alpha ...
680!> \param cval ...
681!> \param radius ...
682!> \date 24.01.2014
683!> \author JGH
684!> \version 1.0
685! **************************************************************************************************
686 SUBROUTINE get_local_potential(potential, name, ngau, npol, alpha, cval, radius)
687 TYPE(local_potential_type), INTENT(IN) :: potential
688 CHARACTER(LEN=default_string_length), &
689 INTENT(OUT), OPTIONAL :: name
690 INTEGER, INTENT(OUT), OPTIONAL :: ngau, npol
691 REAL(kind=dp), DIMENSION(:), OPTIONAL, POINTER :: alpha
692 REAL(kind=dp), DIMENSION(:, :), OPTIONAL, POINTER :: cval
693 REAL(kind=dp), INTENT(OUT), OPTIONAL :: radius
694
695 IF (PRESENT(name)) name = potential%name
696 IF (PRESENT(ngau)) ngau = potential%ngau
697 IF (PRESENT(npol)) npol = potential%npol
698 IF (PRESENT(alpha)) alpha => potential%alpha
699 IF (PRESENT(cval)) cval => potential%cval
700 IF (PRESENT(radius)) radius = potential%radius
701
702 END SUBROUTINE get_local_potential
703
704! **************************************************************************************************
705!> \brief Get attributes of a GTH potential data set.
706!> \param potential ...
707!> \param name ...
708!> \param aliases ...
709!> \param alpha_core_charge ...
710!> \param alpha_ppl ...
711!> \param ccore_charge ...
712!> \param cerf_ppl ...
713!> \param core_charge_radius ...
714!> \param ppl_radius ...
715!> \param ppnl_radius ...
716!> \param lppnl ...
717!> \param lprj_ppnl_max ...
718!> \param nexp_ppl ...
719!> \param nppnl ...
720!> \param nprj_ppnl_max ...
721!> \param z ...
722!> \param zeff ...
723!> \param zeff_correction ...
724!> \param ppl_present ...
725!> \param ppnl_present ...
726!> \param soc_present ...
727!> \param alpha_ppnl ...
728!> \param cexp_ppl ...
729!> \param elec_conf ...
730!> \param nprj_ppnl ...
731!> \param cprj ...
732!> \param cprj_ppnl ...
733!> \param vprj_ppnl ...
734!> \param wprj_ppnl ...
735!> \param hprj_ppnl ...
736!> \param kprj_ppnl ...
737!> \param lpot_present ...
738!> \param nexp_lpot ...
739!> \param alpha_lpot ...
740!> \param nct_lpot ...
741!> \param cval_lpot ...
742!> \param lsd_present ...
743!> \param nexp_lsd ...
744!> \param alpha_lsd ...
745!> \param nct_lsd ...
746!> \param cval_lsd ...
747!> \param nlcc_present ...
748!> \param nexp_nlcc ...
749!> \param alpha_nlcc ...
750!> \param nct_nlcc ...
751!> \param cval_nlcc ...
752!> \param monovalent ...
753!> \date 11.01.2002
754!> \author MK
755!> \version 1.0
756! **************************************************************************************************
757 SUBROUTINE get_gth_potential(potential, name, aliases, alpha_core_charge, &
758 alpha_ppl, ccore_charge, cerf_ppl, &
759 core_charge_radius, ppl_radius, ppnl_radius, &
760 lppnl, lprj_ppnl_max, nexp_ppl, nppnl, &
761 nprj_ppnl_max, z, zeff, zeff_correction, &
762 ppl_present, ppnl_present, soc_present, &
763 alpha_ppnl, cexp_ppl, elec_conf, nprj_ppnl, cprj, &
764 cprj_ppnl, vprj_ppnl, wprj_ppnl, hprj_ppnl, kprj_ppnl, &
765 lpot_present, nexp_lpot, alpha_lpot, nct_lpot, cval_lpot, &
766 lsd_present, nexp_lsd, alpha_lsd, nct_lsd, cval_lsd, &
767 nlcc_present, nexp_nlcc, alpha_nlcc, nct_nlcc, cval_nlcc, &
768 monovalent)
769
770 TYPE(gth_potential_type), INTENT(IN) :: potential
771 CHARACTER(LEN=default_string_length), &
772 INTENT(OUT), OPTIONAL :: name, aliases
773 REAL(kind=dp), INTENT(OUT), OPTIONAL :: alpha_core_charge, alpha_ppl, &
774 ccore_charge, cerf_ppl, &
775 core_charge_radius, ppl_radius, &
776 ppnl_radius
777 INTEGER, INTENT(OUT), OPTIONAL :: lppnl, lprj_ppnl_max, nexp_ppl, nppnl, &
778 nprj_ppnl_max, z
779 REAL(kind=dp), INTENT(OUT), OPTIONAL :: zeff, zeff_correction
780 LOGICAL, INTENT(OUT), OPTIONAL :: ppl_present, ppnl_present, soc_present
781 REAL(kind=dp), DIMENSION(:), OPTIONAL, POINTER :: alpha_ppnl, cexp_ppl
782 INTEGER, DIMENSION(:), OPTIONAL, POINTER :: elec_conf, nprj_ppnl
783 REAL(kind=dp), DIMENSION(:, :), OPTIONAL, POINTER :: cprj, cprj_ppnl, vprj_ppnl, wprj_ppnl
784 REAL(kind=dp), DIMENSION(:, :, :), OPTIONAL, &
785 POINTER :: hprj_ppnl, kprj_ppnl
786 LOGICAL, INTENT(OUT), OPTIONAL :: lpot_present
787 INTEGER, INTENT(OUT), OPTIONAL :: nexp_lpot
788 REAL(kind=dp), DIMENSION(:), OPTIONAL, POINTER :: alpha_lpot
789 INTEGER, DIMENSION(:), OPTIONAL, POINTER :: nct_lpot
790 REAL(kind=dp), DIMENSION(:, :), OPTIONAL, POINTER :: cval_lpot
791 LOGICAL, INTENT(OUT), OPTIONAL :: lsd_present
792 INTEGER, INTENT(OUT), OPTIONAL :: nexp_lsd
793 REAL(kind=dp), DIMENSION(:), OPTIONAL, POINTER :: alpha_lsd
794 INTEGER, DIMENSION(:), OPTIONAL, POINTER :: nct_lsd
795 REAL(kind=dp), DIMENSION(:, :), OPTIONAL, POINTER :: cval_lsd
796 LOGICAL, INTENT(OUT), OPTIONAL :: nlcc_present
797 INTEGER, INTENT(OUT), OPTIONAL :: nexp_nlcc
798 REAL(kind=dp), DIMENSION(:), OPTIONAL, POINTER :: alpha_nlcc
799 INTEGER, DIMENSION(:), OPTIONAL, POINTER :: nct_nlcc
800 REAL(kind=dp), DIMENSION(:, :), OPTIONAL, POINTER :: cval_nlcc
801 LOGICAL, INTENT(OUT), OPTIONAL :: monovalent
802
803 IF (PRESENT(name)) name = potential%name
804 IF (PRESENT(aliases)) aliases = potential%aliases
805 IF (PRESENT(alpha_core_charge)) THEN
806 alpha_core_charge = potential%alpha_core_charge
807 END IF
808 IF (PRESENT(alpha_ppl)) alpha_ppl = potential%alpha_ppl
809 IF (PRESENT(ccore_charge)) ccore_charge = potential%ccore_charge
810 IF (PRESENT(cerf_ppl)) cerf_ppl = potential%cerf_ppl
811 IF (PRESENT(core_charge_radius)) THEN
812 core_charge_radius = potential%core_charge_radius
813 END IF
814 IF (PRESENT(ppl_radius)) ppl_radius = potential%ppl_radius
815 IF (PRESENT(ppnl_radius)) ppnl_radius = potential%ppnl_radius
816 IF (PRESENT(soc_present)) soc_present = potential%soc
817 IF (PRESENT(lppnl)) lppnl = potential%lppnl
818 IF (PRESENT(lprj_ppnl_max)) lprj_ppnl_max = potential%lprj_ppnl_max
819 IF (PRESENT(nexp_ppl)) nexp_ppl = potential%nexp_ppl
820 IF (PRESENT(nppnl)) nppnl = potential%nppnl
821 IF (PRESENT(nprj_ppnl_max)) nprj_ppnl_max = potential%nprj_ppnl_max
822 IF (PRESENT(z)) z = potential%z
823 IF (PRESENT(zeff)) zeff = potential%zeff
824 IF (PRESENT(zeff_correction)) zeff_correction = potential%zeff_correction
825 IF (PRESENT(ppl_present)) ppl_present = (potential%nexp_ppl > 0)
826 IF (PRESENT(ppnl_present)) ppnl_present = (potential%nppnl > 0)
827 IF (PRESENT(alpha_ppnl)) alpha_ppnl => potential%alpha_ppnl
828 IF (PRESENT(cexp_ppl)) cexp_ppl => potential%cexp_ppl
829 IF (PRESENT(elec_conf)) elec_conf => potential%elec_conf
830 IF (PRESENT(nprj_ppnl)) nprj_ppnl => potential%nprj_ppnl
831 IF (PRESENT(cprj)) cprj => potential%cprj
832 IF (PRESENT(cprj_ppnl)) cprj_ppnl => potential%cprj_ppnl
833 IF (PRESENT(hprj_ppnl)) hprj_ppnl => potential%hprj_ppnl
834 IF (PRESENT(kprj_ppnl)) kprj_ppnl => potential%kprj_ppnl
835 IF (PRESENT(vprj_ppnl)) vprj_ppnl => potential%vprj_ppnl
836 IF (PRESENT(wprj_ppnl)) wprj_ppnl => potential%wprj_ppnl
837
838 IF (PRESENT(lpot_present)) lpot_present = potential%lpotextended
839 IF (PRESENT(nexp_lpot)) nexp_lpot = potential%nexp_lpot
840 IF (PRESENT(alpha_lpot)) alpha_lpot => potential%alpha_lpot
841 IF (PRESENT(nct_lpot)) nct_lpot => potential%nct_lpot
842 IF (PRESENT(cval_lpot)) cval_lpot => potential%cval_lpot
843
844 IF (PRESENT(lsd_present)) lsd_present = potential%lsdpot
845 IF (PRESENT(nexp_lsd)) nexp_lsd = potential%nexp_lsd
846 IF (PRESENT(alpha_lsd)) alpha_lsd => potential%alpha_lsd
847 IF (PRESENT(nct_lsd)) nct_lsd => potential%nct_lsd
848 IF (PRESENT(cval_lsd)) cval_lsd => potential%cval_lsd
849
850 IF (PRESENT(nlcc_present)) nlcc_present = potential%nlcc
851 IF (PRESENT(nexp_nlcc)) nexp_nlcc = potential%nexp_nlcc
852 IF (PRESENT(alpha_nlcc)) alpha_nlcc => potential%alpha_nlcc
853 IF (PRESENT(nct_nlcc)) nct_nlcc => potential%nct_nlcc
854 IF (PRESENT(cval_nlcc)) cval_nlcc => potential%cval_nlcc
855
856 IF (PRESENT(monovalent)) monovalent = potential%monovalent
857
858 END SUBROUTINE get_gth_potential
859
860! **************************************************************************************************
861!> \brief ...
862!> \param potential ...
863!> \param name ...
864!> \param description ...
865!> \param aliases ...
866!> \param elec_conf ...
867!> \param z ...
868!> \param zeff ...
869!> \param zeff_correction ...
870!> \param alpha_core_charge ...
871!> \param ccore_charge ...
872!> \param core_charge_radius ...
873!> \param ppl_radius ...
874!> \param ppnl_radius ...
875!> \param ppl_present ...
876!> \param ppnl_present ...
877!> \param ppsl_present ...
878!> \param ecp_local ...
879!> \param n_local ...
880!> \param a_local ...
881!> \param c_local ...
882!> \param nloc ...
883!> \param nrloc ...
884!> \param aloc ...
885!> \param bloc ...
886!> \param ecp_semi_local ...
887!> \param sl_lmax ...
888!> \param npot ...
889!> \param nrpot ...
890!> \param apot ...
891!> \param bpot ...
892!> \param n_nonlocal ...
893!> \param nppnl ...
894!> \param lmax ...
895!> \param is_nonlocal ...
896!> \param a_nonlocal ...
897!> \param h_nonlocal ...
898!> \param c_nonlocal ...
899!> \param cprj_ppnl ...
900!> \param vprj_ppnl ...
901!> \param has_nlcc ...
902!> \param n_nlcc ...
903!> \param a_nlcc ...
904!> \param c_nlcc ...
905! **************************************************************************************************
906 SUBROUTINE get_sgp_potential(potential, name, description, aliases, elec_conf, &
907 z, zeff, zeff_correction, alpha_core_charge, &
908 ccore_charge, core_charge_radius, &
909 ppl_radius, ppnl_radius, ppl_present, ppnl_present, ppsl_present, &
910 ecp_local, n_local, a_local, c_local, &
911 nloc, nrloc, aloc, bloc, &
912 ecp_semi_local, sl_lmax, npot, nrpot, apot, bpot, &
913 n_nonlocal, nppnl, lmax, is_nonlocal, a_nonlocal, h_nonlocal, c_nonlocal, &
914 cprj_ppnl, vprj_ppnl, has_nlcc, n_nlcc, a_nlcc, c_nlcc)
915
916 TYPE(sgp_potential_type), INTENT(IN) :: potential
917 CHARACTER(LEN=default_string_length), &
918 INTENT(OUT), OPTIONAL :: name
919 CHARACTER(LEN=default_string_length), &
920 DIMENSION(4), INTENT(OUT), OPTIONAL :: description
921 CHARACTER(LEN=default_string_length), &
922 INTENT(OUT), OPTIONAL :: aliases
923 INTEGER, DIMENSION(:), OPTIONAL, POINTER :: elec_conf
924 INTEGER, INTENT(OUT), OPTIONAL :: z
925 REAL(KIND=dp), INTENT(OUT), OPTIONAL :: zeff, zeff_correction, &
926 alpha_core_charge, ccore_charge, &
927 core_charge_radius, ppl_radius, &
928 ppnl_radius
929 LOGICAL, INTENT(OUT), OPTIONAL :: ppl_present, ppnl_present, ppsl_present, &
930 ecp_local
931 INTEGER, INTENT(OUT), OPTIONAL :: n_local
932 REAL(KIND=dp), DIMENSION(:), OPTIONAL, POINTER :: a_local, c_local
933 INTEGER, INTENT(OUT), OPTIONAL :: nloc
934 INTEGER, DIMENSION(1:10), INTENT(OUT), OPTIONAL :: nrloc
935 REAL(dp), DIMENSION(1:10), INTENT(OUT), OPTIONAL :: aloc, bloc
936 LOGICAL, INTENT(OUT), OPTIONAL :: ecp_semi_local
937 INTEGER, INTENT(OUT), OPTIONAL :: sl_lmax
938 INTEGER, DIMENSION(0:10), OPTIONAL :: npot
939 INTEGER, DIMENSION(1:15, 0:10), OPTIONAL :: nrpot
940 REAL(dp), DIMENSION(1:15, 0:10), OPTIONAL :: apot, bpot
941 INTEGER, INTENT(OUT), OPTIONAL :: n_nonlocal, nppnl, lmax
942 LOGICAL, DIMENSION(0:5), OPTIONAL :: is_nonlocal
943 REAL(KIND=dp), DIMENSION(:), OPTIONAL, POINTER :: a_nonlocal
944 REAL(KIND=dp), DIMENSION(:, :), OPTIONAL, POINTER :: h_nonlocal
945 REAL(KIND=dp), DIMENSION(:, :, :), OPTIONAL, &
946 POINTER :: c_nonlocal
947 REAL(KIND=dp), DIMENSION(:, :), OPTIONAL, POINTER :: cprj_ppnl
948 REAL(KIND=dp), DIMENSION(:), OPTIONAL, POINTER :: vprj_ppnl
949 LOGICAL, INTENT(OUT), OPTIONAL :: has_nlcc
950 INTEGER, INTENT(OUT), OPTIONAL :: n_nlcc
951 REAL(KIND=dp), DIMENSION(:), OPTIONAL, POINTER :: a_nlcc, c_nlcc
952
953 IF (PRESENT(name)) name = potential%name
954 IF (PRESENT(aliases)) aliases = potential%aliases
955 IF (PRESENT(description)) description = potential%description
956
957 IF (PRESENT(elec_conf)) elec_conf => potential%elec_conf
958
959 IF (PRESENT(z)) z = potential%z
960 IF (PRESENT(zeff)) zeff = potential%zeff
961 IF (PRESENT(zeff_correction)) zeff_correction = potential%zeff_correction
962 IF (PRESENT(alpha_core_charge)) alpha_core_charge = potential%alpha_core_charge
963 IF (PRESENT(ccore_charge)) ccore_charge = potential%ccore_charge
964 IF (PRESENT(core_charge_radius)) core_charge_radius = potential%core_charge_radius
965
966 IF (PRESENT(ppl_radius)) ppl_radius = potential%ppl_radius
967 IF (PRESENT(ppnl_radius)) ppnl_radius = potential%ppnl_radius
968 IF (PRESENT(ppl_present)) THEN
969 ppl_present = (potential%nloc > 0 .OR. potential%n_local > 0)
970 END IF
971 IF (PRESENT(ppnl_present)) THEN
972 ppnl_present = any(potential%is_nonlocal)
973 END IF
974 IF (PRESENT(ppsl_present)) THEN
975 ppsl_present = potential%ecp_semi_local
976 END IF
977
978 IF (PRESENT(ecp_local)) ecp_local = potential%ecp_local
979 IF (PRESENT(n_local)) n_local = potential%n_local
980 IF (PRESENT(a_local)) a_local => potential%a_local
981 IF (PRESENT(c_local)) c_local => potential%c_local
982
983 IF (PRESENT(nloc)) nloc = potential%nloc
984 IF (PRESENT(nrloc)) nrloc = potential%nrloc
985 IF (PRESENT(aloc)) aloc = potential%aloc
986 IF (PRESENT(bloc)) bloc = potential%bloc
987
988 IF (PRESENT(ecp_semi_local)) ecp_semi_local = potential%ecp_semi_local
989 IF (PRESENT(sl_lmax)) sl_lmax = potential%sl_lmax
990 IF (PRESENT(npot)) npot = potential%npot
991 IF (PRESENT(nrpot)) nrpot = potential%nrpot
992 IF (PRESENT(apot)) apot = potential%apot
993 IF (PRESENT(bpot)) bpot = potential%bpot
994
995 IF (PRESENT(n_nonlocal)) n_nonlocal = potential%n_nonlocal
996 IF (PRESENT(nppnl)) nppnl = potential%nppnl
997 IF (PRESENT(lmax)) lmax = potential%lmax
998 IF (PRESENT(is_nonlocal)) is_nonlocal(:) = potential%is_nonlocal(:)
999 IF (PRESENT(a_nonlocal)) a_nonlocal => potential%a_nonlocal
1000 IF (PRESENT(c_nonlocal)) c_nonlocal => potential%c_nonlocal
1001 IF (PRESENT(h_nonlocal)) h_nonlocal => potential%h_nonlocal
1002 IF (PRESENT(cprj_ppnl)) cprj_ppnl => potential%cprj_ppnl
1003 IF (PRESENT(vprj_ppnl)) vprj_ppnl => potential%vprj_ppnl
1004
1005 IF (PRESENT(has_nlcc)) has_nlcc = potential%has_nlcc
1006 IF (PRESENT(n_nlcc)) n_nlcc = potential%n_nlcc
1007 IF (PRESENT(a_nlcc)) a_nlcc => potential%a_nlcc
1008 IF (PRESENT(c_nlcc)) c_nlcc => potential%c_nlcc
1009
1010 END SUBROUTINE get_sgp_potential
1011
1012! **************************************************************************************************
1013!> \brief Initialise the coefficients of the projectors of the non-local
1014!> part of the GTH pseudopotential and the transformation matrices
1015!> for Cartesian overlap integrals between the orbital basis
1016!> functions and the projector functions.
1017!> \param potential ...
1018!> \date 16.10.2000
1019!> \author MK
1020!> \version 1.0
1021! **************************************************************************************************
1022 ELEMENTAL SUBROUTINE init_cprj_ppnl(potential)
1023
1024 TYPE(gth_potential_type), INTENT(INOUT) :: potential
1025
1026 INTEGER :: cpx, cpy, cpz, cx, cy, cz, ico, iprj, &
1027 iprj_ppnl, l, lp, lprj_ppnl, nprj, px, &
1028 py, pz
1029 REAL(kind=dp) :: alpha_ppnl, cp
1030
1031 nprj = 0
1032
1033 DO l = 0, potential%lppnl
1034 alpha_ppnl = potential%alpha_ppnl(l)
1035 DO iprj_ppnl = 1, potential%nprj_ppnl(l)
1036 lp = iprj_ppnl - 1
1037 lprj_ppnl = l + 2*lp
1038 cp = sqrt(2.0_dp**(2.0_dp*real(lprj_ppnl, dp) + 3.5_dp)* &
1039 alpha_ppnl**(real(lprj_ppnl, dp) + 1.5_dp)/ &
1040 (rootpi*dfac(2*lprj_ppnl + 1)))
1041 potential%cprj_ppnl(iprj_ppnl, l) = cp
1042 DO cx = 0, l
1043 DO cy = 0, l - cx
1044 cz = l - cx - cy
1045 iprj = nprj + co(cx, cy, cz)
1046 DO px = 0, lp
1047 DO py = 0, lp - px
1048 pz = lp - px - py
1049 cpx = cx + 2*px
1050 cpy = cy + 2*py
1051 cpz = cz + 2*pz
1052 ico = coset(cpx, cpy, cpz)
1053 potential%cprj(ico, iprj) = cp*fac(lp)/(fac(px)*fac(py)*fac(pz))
1054 END DO
1055 END DO
1056 END DO
1057 END DO
1058 nprj = nprj + nco(l)
1059 END DO
1060 END DO
1061
1062 END SUBROUTINE init_cprj_ppnl
1063
1064! **************************************************************************************************
1065!> \brief Initialise a GTH potential data set structure.
1066!> \param potential ...
1067!> \date 27.10.2000
1068!> \author MK
1069!> \version 1.0
1070! **************************************************************************************************
1071 SUBROUTINE init_gth_potential(potential)
1072
1073 TYPE(gth_potential_type), INTENT(IN), POINTER :: potential
1074
1075 IF (.NOT. ASSOCIATED(potential)) RETURN
1076
1077 IF (potential%nppnl > 0) THEN
1078
1079 ! Initialise the projector coefficients of the non-local part of the GTH pseudopotential
1080 ! and the transformation matrices "pgf" -> "prj_ppnl"
1081 CALL init_cprj_ppnl(potential)
1082
1083 ! Initialise the h(i,j) projector coefficients of the non-local part of the
1084 ! GTH pseudopotential
1085 CALL init_vprj_ppnl(potential)
1086
1087 END IF
1088
1089 END SUBROUTINE init_gth_potential
1090
1091! **************************************************************************************************
1092!> \brief Initialise the h(i,j) projector coefficients of the non-local part
1093!> of the GTH pseudopotential (and k(i,j) for SOC, see Hartwigsen, Goedecker, Hutter, PRB 1998).
1094!> \param potential ...
1095!> \date 24.10.2000
1096!> \author MK
1097!> \version 1.0
1098! **************************************************************************************************
1099 ELEMENTAL SUBROUTINE init_vprj_ppnl(potential)
1100
1101 TYPE(gth_potential_type), INTENT(INOUT) :: potential
1102
1103 INTEGER :: i, ico, iprj, iprj_ppnl, iso, j, jco, &
1104 jprj, jprj_ppnl, l, nprj
1105
1106 nprj = 0
1107
1108 DO l = 0, potential%lppnl
1109 DO iprj_ppnl = 1, potential%nprj_ppnl(l)
1110 iprj = nprj + (iprj_ppnl - 1)*nco(l)
1111 DO jprj_ppnl = 1, potential%nprj_ppnl(l)
1112 jprj = nprj + (jprj_ppnl - 1)*nco(l)
1113 DO ico = 1, nco(l)
1114 i = iprj + ico
1115 DO jco = 1, nco(l)
1116 j = jprj + jco
1117 DO iso = 1, nso(l)
1118 potential%vprj_ppnl(i, j) = potential%vprj_ppnl(i, j) + &
1119 orbtramat(l)%slm(iso, ico)* &
1120 potential%hprj_ppnl(iprj_ppnl, &
1121 jprj_ppnl, l)* &
1122 orbtramat(l)%slm(iso, jco)
1123 IF (potential%soc) THEN
1124 ! Transform spin-orbit part
1125 potential%wprj_ppnl(i, j) = potential%wprj_ppnl(i, j) + &
1126 orbtramat(l)%slm(iso, ico)* &
1127 potential%kprj_ppnl(iprj_ppnl, &
1128 jprj_ppnl, l)* &
1129 orbtramat(l)%slm(iso, jco)
1130 END IF
1131 END DO
1132 END DO
1133 END DO
1134 END DO
1135 END DO
1136 nprj = nprj + potential%nprj_ppnl(l)*nco(l)
1137 END DO
1138
1139 END SUBROUTINE init_vprj_ppnl
1140
1141! **************************************************************************************************
1142!> \brief ...
1143!> \param potential ...
1144!> \param itype ...
1145!> \param zeff ...
1146!> \param zeff_correction ...
1147! **************************************************************************************************
1148 PURE SUBROUTINE init_all_potential(potential, itype, zeff, zeff_correction)
1149
1150 TYPE(all_potential_type), INTENT(INOUT), POINTER :: potential
1151 CHARACTER(LEN=*), INTENT(IN), OPTIONAL :: itype
1152 REAL(kind=dp), INTENT(IN), OPTIONAL :: zeff, zeff_correction
1153
1154 INTEGER :: dz
1155
1156 IF (.NOT. ASSOCIATED(potential)) RETURN
1157
1158 IF (PRESENT(zeff)) potential%zeff = zeff
1159 IF (PRESENT(zeff_correction)) potential%zeff_correction = zeff_correction
1160 dz = potential%z - int(potential%zeff - potential%zeff_correction)
1161 SELECT CASE (dz)
1162 CASE DEFAULT
1163 CASE (2)
1164 potential%elec_conf(0) = potential%elec_conf(0) - 2
1165 CASE (10)
1166 potential%elec_conf(0) = potential%elec_conf(0) - 4
1167 potential%elec_conf(1) = potential%elec_conf(1) - 6
1168 CASE (18)
1169 potential%elec_conf(0) = potential%elec_conf(0) - 6
1170 potential%elec_conf(1) = potential%elec_conf(1) - 12
1171 CASE (28)
1172 potential%elec_conf(0) = potential%elec_conf(0) - 6
1173 potential%elec_conf(1) = potential%elec_conf(1) - 12
1174 potential%elec_conf(2) = potential%elec_conf(2) - 10
1175 CASE (30)
1176 potential%elec_conf(0) = potential%elec_conf(0) - 8
1177 potential%elec_conf(1) = potential%elec_conf(1) - 12
1178 potential%elec_conf(2) = potential%elec_conf(2) - 10
1179 CASE (36)
1180 potential%elec_conf(0) = potential%elec_conf(0) - 8
1181 potential%elec_conf(1) = potential%elec_conf(1) - 18
1182 potential%elec_conf(2) = potential%elec_conf(2) - 10
1183 CASE (46)
1184 potential%elec_conf(0) = potential%elec_conf(0) - 8
1185 potential%elec_conf(1) = potential%elec_conf(1) - 18
1186 potential%elec_conf(2) = potential%elec_conf(2) - 20
1187 CASE (48)
1188 potential%elec_conf(0) = potential%elec_conf(0) - 10
1189 potential%elec_conf(1) = potential%elec_conf(1) - 18
1190 potential%elec_conf(2) = potential%elec_conf(2) - 20
1191 CASE (54)
1192 potential%elec_conf(0) = potential%elec_conf(0) - 10
1193 potential%elec_conf(1) = potential%elec_conf(1) - 24
1194 potential%elec_conf(2) = potential%elec_conf(2) - 20
1195 CASE (68)
1196 potential%elec_conf(0) = potential%elec_conf(0) - 10
1197 potential%elec_conf(1) = potential%elec_conf(1) - 24
1198 potential%elec_conf(2) = potential%elec_conf(2) - 20
1199 potential%elec_conf(3) = potential%elec_conf(3) - 14
1200 CASE (78)
1201 potential%elec_conf(0) = potential%elec_conf(0) - 10
1202 potential%elec_conf(1) = potential%elec_conf(1) - 24
1203 potential%elec_conf(2) = potential%elec_conf(2) - 30
1204 potential%elec_conf(3) = potential%elec_conf(3) - 14
1205 CASE (80)
1206 potential%elec_conf(0) = potential%elec_conf(0) - 12
1207 potential%elec_conf(1) = potential%elec_conf(1) - 24
1208 potential%elec_conf(2) = potential%elec_conf(2) - 30
1209 potential%elec_conf(3) = potential%elec_conf(3) - 14
1210 CASE (86)
1211 potential%elec_conf(0) = potential%elec_conf(0) - 12
1212 potential%elec_conf(1) = potential%elec_conf(1) - 30
1213 potential%elec_conf(2) = potential%elec_conf(2) - 30
1214 potential%elec_conf(3) = potential%elec_conf(3) - 14
1215 CASE (100)
1216 potential%elec_conf(0) = potential%elec_conf(0) - 12
1217 potential%elec_conf(1) = potential%elec_conf(1) - 30
1218 potential%elec_conf(2) = potential%elec_conf(2) - 30
1219 potential%elec_conf(3) = potential%elec_conf(3) - 28
1220 END SELECT
1221
1222 IF (PRESENT(itype)) THEN
1223 IF (itype == "BARE") THEN
1224 potential%description(1) = "Bare Coulomb Potential"
1225 IF (dz > 0) THEN
1226 potential%description(2) = "Valence charge only"
1227 ELSE
1228 potential%description(2) = "Full atomic charge"
1229 END IF
1230 END IF
1231 END IF
1232
1233 END SUBROUTINE init_all_potential
1234! **************************************************************************************************
1235!> \brief Initialise a SGP potential data set structure.
1236!> \param potential ...
1237!> \version 1.0
1238! **************************************************************************************************
1239 SUBROUTINE init_sgp_potential(potential)
1240 TYPE(sgp_potential_type), INTENT(IN), POINTER :: potential
1241
1242 INTEGER :: i1, i2, j1, j2, l, la, lb, n1, n2, nnl, &
1243 nprj
1244 INTEGER, ALLOCATABLE, DIMENSION(:, :) :: ind1, ind2
1245 REAL(KIND=dp), DIMENSION(:, :), POINTER :: cprj, hnl
1246 REAL(KIND=dp), DIMENSION(:, :, :), POINTER :: cn
1247
1248 IF (ASSOCIATED(potential)) THEN
1249 IF (ALLOCATED(potential%upf_data)) THEN
1250 potential%nppnl = 0
1251 IF (potential%upf_data%number_of_proj > 0) THEN
1252 IF (potential%upf_projectors%degree < 0) THEN
1253 CALL upf_projector_init(potential%upf_data, 0, potential%upf_projectors)
1254 END IF
1255 potential%nppnl = potential%upf_projectors%nproj
1256 END IF
1257 RETURN
1258 END IF
1259 IF (potential%nppnl > 0) THEN
1260 !
1261 IF (ASSOCIATED(potential%cprj_ppnl)) THEN
1262 DEALLOCATE (potential%cprj_ppnl)
1263 END IF
1264 nnl = potential%n_nonlocal
1265 nprj = 0
1266 DO l = 0, potential%lmax
1267 nprj = nprj + nnl*nso(l)
1268 END DO
1269 ALLOCATE (potential%cprj_ppnl(potential%nppnl, nprj))
1270 cprj => potential%cprj_ppnl
1271 cprj = 0.0_dp
1272 cn => potential%c_nonlocal
1273 !
1274 ALLOCATE (ind1(potential%nppnl, 3))
1275 n1 = 0
1276 DO i1 = 1, nnl
1277 DO la = 0, potential%lmax
1278 DO j1 = 1, nco(la)
1279 n1 = n1 + 1
1280 ind1(n1, 1) = la
1281 ind1(n1, 2) = j1
1282 ind1(n1, 3) = i1
1283 END DO
1284 END DO
1285 END DO
1286 !
1287 ALLOCATE (ind2(nprj, 3))
1288 n2 = 0
1289 DO i2 = 1, nnl
1290 DO lb = 0, potential%lmax
1291 DO j2 = 1, nso(lb)
1292 n2 = n2 + 1
1293 ind2(n2, 1) = lb
1294 ind2(n2, 2) = j2
1295 ind2(n2, 3) = i2
1296 END DO
1297 END DO
1298 END DO
1299 !
1300 DO n1 = 1, SIZE(ind1, 1)
1301 la = ind1(n1, 1)
1302 j1 = ind1(n1, 2)
1303 i1 = ind1(n1, 3)
1304 DO n2 = 1, SIZE(ind2, 1)
1305 lb = ind2(n2, 1)
1306 IF (la /= lb) cycle
1307 j2 = ind2(n2, 2)
1308 i2 = ind2(n2, 3)
1309 ! Primitive overlap integrals contain unnormalized Cartesian
1310 ! monomials. SGP radial coefficients include 1/sqrt(4*pi),
1311 ! whereas slm supplies unit-normalized real solid harmonics.
1312 cprj(n1, n2) = sqrt(fourpi)*orbtramat(la)%slm(j2, j1)*cn(i1, i2, la)
1313 END DO
1314 END DO
1315 !
1316 hnl => potential%h_nonlocal
1317 IF (ASSOCIATED(potential%vprj_ppnl)) THEN
1318 DEALLOCATE (potential%vprj_ppnl)
1319 END IF
1320 ALLOCATE (potential%vprj_ppnl(nprj))
1321 potential%vprj_ppnl = 0.0_dp
1322 DO n2 = 1, SIZE(ind2, 1)
1323 lb = ind2(n2, 1)
1324 i2 = ind2(n2, 3)
1325 potential%vprj_ppnl(n2) = hnl(i2, lb)
1326 END DO
1327 !
1328 DEALLOCATE (ind1, ind2)
1329 END IF
1330 END IF
1331
1332 END SUBROUTINE init_sgp_potential
1333
1334! **************************************************************************************************
1335!> \brief Read an atomic all-electron potential data set.
1336!> \param element_symbol ...
1337!> \param potential_name ...
1338!> \param potential ...
1339!> \param zeff_correction ...
1340!> \param para_env ...
1341!> \param potential_file_name ...
1342!> \param potential_section ...
1343!> \param update_input ...
1344!> \param potential_found ...
1345!> \date 14.05.2000
1346!> \author MK
1347!> \version 1.0
1348! **************************************************************************************************
1349 SUBROUTINE read_all_potential(element_symbol, potential_name, potential, zeff_correction, &
1350 para_env, potential_file_name, potential_section, update_input, &
1351 potential_found)
1352
1353 CHARACTER(LEN=*), INTENT(IN) :: element_symbol, potential_name
1354 TYPE(all_potential_type), INTENT(INOUT) :: potential
1355 REAL(KIND=dp), INTENT(IN) :: zeff_correction
1356 TYPE(mp_para_env_type), INTENT(IN), POINTER :: para_env
1357 CHARACTER(len=default_path_length), INTENT(IN) :: potential_file_name
1358 TYPE(section_vals_type), INTENT(IN), POINTER :: potential_section
1359 LOGICAL, INTENT(IN) :: update_input
1360 LOGICAL, INTENT(OUT), OPTIONAL :: potential_found
1361
1362 CHARACTER(LEN=240) :: line
1363 CHARACTER(LEN=242) :: line2
1364 CHARACTER(len=5*default_string_length) :: line_att
1365 CHARACTER(LEN=LEN(element_symbol)) :: symbol
1366 CHARACTER(LEN=LEN(element_symbol)+2) :: symbol2
1367 CHARACTER(LEN=LEN(potential_name)) :: apname
1368 CHARACTER(LEN=LEN(potential_name)+2) :: apname2
1369 INTEGER :: irep, l, strlen1, strlen2
1370 INTEGER, DIMENSION(:), POINTER :: elec_conf
1371 LOGICAL :: found, is_ok, match, read_from_input
1372 REAL(KIND=dp) :: alpha, r
1373 TYPE(cp_parser_type), POINTER :: parser
1374 TYPE(cp_sll_val_type), POINTER :: list
1375 TYPE(val_type), POINTER :: val
1376
1377 line2 = ""
1378 symbol2 = ""
1379 apname2 = ""
1380 NULLIFY (parser)
1381 CALL cite_reference(krack2000)
1382
1383 IF (PRESENT(potential_found)) potential_found = .false.
1384
1385 potential%name = potential_name
1386 read_from_input = .false.
1387 CALL section_vals_get(potential_section, explicit=read_from_input)
1388 IF (.NOT. read_from_input) THEN
1389 ALLOCATE (parser)
1390 CALL parser_create(parser, potential_file_name, para_env=para_env)
1391 END IF
1392
1393 ! Search for the requested potential in the potential file
1394 ! until the potential is found or the end of file is reached
1395
1396 apname = potential_name
1397 symbol = element_symbol
1398 irep = 0
1399 search_loop: DO
1400 IF (read_from_input) THEN
1401 NULLIFY (list, val)
1402 found = .true.
1403 CALL section_vals_list_get(potential_section, "_DEFAULT_KEYWORD_", list=list)
1404 ELSE
1405 CALL parser_search_string(parser, trim(apname), .true., found, line)
1406 END IF
1407 IF (found) THEN
1408 CALL uppercase(symbol)
1409 CALL uppercase(apname)
1410
1411 IF (read_from_input) THEN
1412 match = .true.
1413 ELSE
1414 ! Check both the element symbol and the atomic potential name
1415 match = .false.
1416 CALL uppercase(line)
1417 line2 = " "//line//" "
1418 symbol2 = " "//trim(symbol)//" "
1419 apname2 = " "//trim(apname)//" "
1420 strlen1 = len_trim(symbol2) + 1
1421 strlen2 = len_trim(apname2) + 1
1422
1423 IF ((index(line2, symbol2(:strlen1)) > 0) .AND. &
1424 (index(line2, apname2(:strlen2)) > 0)) match = .true.
1425 END IF
1426 IF (match) THEN
1427 ! Read the electronic configuration
1428 NULLIFY (elec_conf)
1429 l = 0
1430 CALL reallocate(elec_conf, 0, l)
1431 IF (read_from_input) THEN
1432 is_ok = cp_sll_val_next(list, val)
1433 IF (.NOT. is_ok) THEN
1434 CALL cp_abort(__location__, &
1435 "Error reading the Potential from input file!")
1436 END IF
1437 CALL val_get(val, c_val=line_att)
1438 READ (line_att, *) elec_conf(l)
1439 CALL remove_word(line_att)
1440 DO WHILE (len_trim(line_att) /= 0)
1441 l = l + 1
1442 CALL reallocate(elec_conf, 0, l)
1443 READ (line_att, *) elec_conf(l)
1444 CALL remove_word(line_att)
1445 END DO
1446 ELSE
1447 CALL parser_get_object(parser, elec_conf(l), newline=.true.)
1448 DO WHILE (parser_test_next_token(parser) == "INT")
1449 l = l + 1
1450 CALL reallocate(elec_conf, 0, l)
1451 CALL parser_get_object(parser, elec_conf(l))
1452 END DO
1453 irep = irep + 1
1454 IF (update_input) THEN
1455 WRITE (unit=line_att, fmt="(T8,*(1X,I0))") elec_conf(:)
1456 CALL section_vals_val_set(potential_section, "_DEFAULT_KEYWORD_", i_rep_val=irep, &
1457 c_val=trim(line_att))
1458 END IF
1459 END IF
1460
1461 CALL reallocate(potential%elec_conf, 0, l)
1462 potential%elec_conf(:) = elec_conf(:)
1463
1464 potential%zeff_correction = zeff_correction
1465 potential%zeff = real(sum(elec_conf), dp) + zeff_correction
1466
1467 DEALLOCATE (elec_conf)
1468
1469 ! Read r(loc) to define the exponent of the core charge
1470 ! distribution and calculate the corresponding coefficient
1471
1472 IF (read_from_input) THEN
1473 is_ok = cp_sll_val_next(list, val)
1474 IF (.NOT. is_ok) THEN
1475 CALL cp_abort(__location__, &
1476 "Error reading the Potential from input file!")
1477 END IF
1478 CALL val_get(val, c_val=line_att)
1479 READ (line_att, *) r
1480 ELSE
1481 CALL parser_get_object(parser, r, newline=.true.)
1482 irep = irep + 1
1483 IF (update_input) THEN
1484 WRITE (unit=line_att, fmt="(T9,ES25.16E3)") r
1485 CALL section_vals_val_set(potential_section, "_DEFAULT_KEYWORD_", i_rep_val=irep, &
1486 c_val=trim(line_att))
1487 END IF
1488 END IF
1489 alpha = 1.0_dp/(2.0_dp*r**2)
1490
1491 potential%alpha_core_charge = alpha
1492 potential%ccore_charge = potential%zeff*sqrt((alpha/pi)**3)
1493
1494 EXIT search_loop
1495 END IF
1496 ELSE
1497 ! Stop program, if the end of file is reached
1498 IF (PRESENT(potential_found)) THEN
1499 CALL parser_release(parser)
1500 DEALLOCATE (parser)
1501 RETURN
1502 END IF
1503 CALL cp_abort(__location__, &
1504 "The requested atomic potential <"// &
1505 trim(potential_name)// &
1506 "> for element <"// &
1507 trim(symbol)// &
1508 "> was not found in the potential file <"// &
1509 trim(potential_file_name)//">")
1510 END IF
1511 END DO search_loop
1512
1513 IF (PRESENT(potential_found)) potential_found = .true.
1514
1515 IF (.NOT. read_from_input) THEN
1516 ! Dump the potential info in the potential section
1517 IF (match .AND. update_input) THEN
1518 irep = irep + 1
1519 WRITE (unit=line_att, fmt="(T9,A)") &
1520 "# Potential name: "//trim(adjustl(apname2(:strlen2)))// &
1521 " for element symbol: "//trim(adjustl(symbol2(:strlen1)))
1522 CALL section_vals_val_set(potential_section, "_DEFAULT_KEYWORD_", i_rep_val=irep, &
1523 c_val=trim(line_att))
1524 irep = irep + 1
1525 WRITE (unit=line_att, fmt="(T9,A)") &
1526 "# Potential read from the potential filename: "//trim(adjustl(potential_file_name))
1527 CALL section_vals_val_set(potential_section, "_DEFAULT_KEYWORD_", i_rep_val=irep, &
1528 c_val=trim(line_att))
1529 END IF
1530 CALL parser_release(parser)
1531 DEALLOCATE (parser)
1532 END IF
1533
1534 END SUBROUTINE read_all_potential
1535
1536! **************************************************************************************************
1537!> \brief Read an all-electron potential from an ordered list of library files.
1538!> \param element_symbol ...
1539!> \param potential_name ...
1540!> \param potential ...
1541!> \param zeff_correction ...
1542!> \param para_env ...
1543!> \param potential_file_names ...
1544!> \param potential_section ...
1545!> \param update_input ...
1546! **************************************************************************************************
1547 SUBROUTINE read_all_potential_files(element_symbol, potential_name, potential, zeff_correction, &
1548 para_env, potential_file_names, potential_section, update_input)
1549
1550 CHARACTER(LEN=*), INTENT(IN) :: element_symbol, potential_name
1551 TYPE(all_potential_type), INTENT(INOUT) :: potential
1552 REAL(KIND=dp), INTENT(IN) :: zeff_correction
1553 TYPE(mp_para_env_type), INTENT(IN), POINTER :: para_env
1554 CHARACTER(LEN=*), DIMENSION(:), INTENT(IN) :: potential_file_names
1555 TYPE(section_vals_type), INTENT(IN), POINTER :: potential_section
1556 LOGICAL, INTENT(IN) :: update_input
1557
1558 INTEGER :: i
1559 LOGICAL :: potential_found
1560
1561 DO i = 1, SIZE(potential_file_names)
1562 CALL read_all_potential(element_symbol, potential_name, potential, zeff_correction, &
1563 para_env, potential_file_names(i), potential_section, update_input, &
1564 potential_found)
1565 IF (potential_found) RETURN
1566 END DO
1567 CALL potential_files_not_found(element_symbol, potential_name, potential_file_names)
1568
1569 END SUBROUTINE read_all_potential_files
1570
1571! **************************************************************************************************
1572!> \brief Read an atomic local potential data set.
1573!> \param element_symbol ...
1574!> \param potential_name ...
1575!> \param potential ...
1576!> \param para_env ...
1577!> \param potential_file_name ...
1578!> \param potential_section ...
1579!> \param update_input ...
1580!> \param potential_found ...
1581!> \date 24.12.2014
1582!> \author JGH
1583!> \version 1.0
1584! **************************************************************************************************
1585 SUBROUTINE read_local_potential(element_symbol, potential_name, potential, &
1586 para_env, potential_file_name, potential_section, update_input, &
1587 potential_found)
1588
1589 CHARACTER(LEN=*), INTENT(IN) :: element_symbol, potential_name
1590 TYPE(local_potential_type), INTENT(INOUT) :: potential
1591 TYPE(mp_para_env_type), INTENT(IN), POINTER :: para_env
1592 CHARACTER(len=default_path_length), INTENT(IN) :: potential_file_name
1593 TYPE(section_vals_type), INTENT(IN), POINTER :: potential_section
1594 LOGICAL, INTENT(IN) :: update_input
1595 LOGICAL, INTENT(OUT), OPTIONAL :: potential_found
1596
1597 REAL(KIND=dp), PARAMETER :: eps_tpot = 1.0e-10_dp
1598
1599 CHARACTER(LEN=240) :: line
1600 CHARACTER(LEN=242) :: line2
1601 CHARACTER(len=5*default_string_length) :: line_att
1602 CHARACTER(LEN=LEN(element_symbol)) :: symbol
1603 CHARACTER(LEN=LEN(element_symbol)+2) :: symbol2
1604 CHARACTER(LEN=LEN(potential_name)) :: apname
1605 CHARACTER(LEN=LEN(potential_name)+2) :: apname2
1606 INTEGER :: igau, ipol, irep, l, ngau, npol, &
1607 strlen1, strlen2
1608 LOGICAL :: found, is_ok, match, read_from_input
1609 REAL(KIND=dp), DIMENSION(:), POINTER :: alpha
1610 REAL(KIND=dp), DIMENSION(:, :), POINTER :: cval
1611 TYPE(cp_parser_type), POINTER :: parser
1612 TYPE(cp_sll_val_type), POINTER :: list
1613 TYPE(val_type), POINTER :: val
1614
1615 line2 = ""
1616 symbol2 = ""
1617 apname2 = ""
1618 NULLIFY (parser, alpha, cval)
1619
1620 IF (PRESENT(potential_found)) potential_found = .false.
1621
1622 potential%name = potential_name
1623 read_from_input = .false.
1624 CALL section_vals_get(potential_section, explicit=read_from_input)
1625 IF (.NOT. read_from_input) THEN
1626 ALLOCATE (parser)
1627 CALL parser_create(parser, potential_file_name, para_env=para_env)
1628 END IF
1629
1630 ! Search for the requested potential in the potential file
1631 ! until the potential is found or the end of file is reached
1632
1633 apname = potential_name
1634 symbol = element_symbol
1635 irep = 0
1636 search_loop: DO
1637 IF (read_from_input) THEN
1638 NULLIFY (list, val)
1639 found = .true.
1640 CALL section_vals_list_get(potential_section, "_DEFAULT_KEYWORD_", list=list)
1641 ELSE
1642 CALL parser_search_string(parser, trim(apname), .true., found, line)
1643 END IF
1644 IF (found) THEN
1645 CALL uppercase(symbol)
1646 CALL uppercase(apname)
1647
1648 IF (read_from_input) THEN
1649 match = .true.
1650 ELSE
1651 ! Check both the element symbol and the atomic potential name
1652 match = .false.
1653 CALL uppercase(line)
1654 line2 = " "//line//" "
1655 symbol2 = " "//trim(symbol)//" "
1656 apname2 = " "//trim(apname)//" "
1657 strlen1 = len_trim(symbol2) + 1
1658 strlen2 = len_trim(apname2) + 1
1659
1660 IF ((index(line2, symbol2(:strlen1)) > 0) .AND. &
1661 (index(line2, apname2(:strlen2)) > 0)) match = .true.
1662 END IF
1663 IF (match) THEN
1664
1665 ! Read ngau and npol
1666 IF (read_from_input) THEN
1667 is_ok = cp_sll_val_next(list, val)
1668 IF (.NOT. is_ok) THEN
1669 CALL cp_abort(__location__, &
1670 "Error reading the Potential from input file!")
1671 END IF
1672 CALL val_get(val, c_val=line_att)
1673 READ (line_att, *) ngau, npol
1674 CALL remove_word(line_att)
1675 ELSE
1676 CALL parser_get_object(parser, ngau, newline=.true.)
1677 CALL parser_get_object(parser, npol)
1678 irep = irep + 1
1679 IF (update_input) THEN
1680 WRITE (unit=line_att, fmt="(2(1X,I0))") ngau, npol
1681 CALL section_vals_val_set(potential_section, "_DEFAULT_KEYWORD_", i_rep_val=irep, &
1682 c_val=trim(line_att))
1683 END IF
1684 END IF
1685
1686 CALL reallocate(alpha, 1, ngau)
1687 CALL reallocate(cval, 1, ngau, 1, npol)
1688 DO igau = 1, ngau
1689 IF (read_from_input) THEN
1690 is_ok = cp_sll_val_next(list, val)
1691 IF (.NOT. is_ok) THEN
1692 CALL cp_abort(__location__, &
1693 "Error reading the Potential from input file!")
1694 END IF
1695 CALL val_get(val, c_val=line_att)
1696 READ (line_att, *) alpha(igau), (cval(igau, ipol), ipol=1, npol)
1697 ELSE
1698 CALL parser_get_object(parser, alpha(igau), newline=.true.)
1699 DO ipol = 1, npol
1700 CALL parser_get_object(parser, cval(igau, ipol), newline=.false.)
1701 END DO
1702 irep = irep + 1
1703 IF (update_input) THEN
1704 WRITE (unit=line_att, fmt="(*(ES25.16E3))") alpha(igau), (cval(igau, ipol), ipol=1, npol)
1705 CALL section_vals_val_set(potential_section, "_DEFAULT_KEYWORD_", i_rep_val=irep, &
1706 c_val=trim(line_att))
1707 END IF
1708 END IF
1709 END DO
1710 alpha = 1.0_dp/(2.0_dp*alpha**2)
1711
1712 potential%ngau = ngau
1713 potential%npol = npol
1714
1715 potential%alpha => alpha
1716 potential%cval => cval
1717
1718 potential%radius = 0.0_dp
1719 DO igau = 1, ngau
1720 DO ipol = 1, npol
1721 l = 2*(ipol - 1)
1722 potential%radius = max(potential%radius, &
1723 exp_radius(l, alpha(igau), eps_tpot, cval(igau, ipol), &
1724 rlow=potential%radius))
1725 END DO
1726 END DO
1727
1728 EXIT search_loop
1729 END IF
1730 ELSE
1731 ! Stop program, if the end of file is reached
1732 IF (PRESENT(potential_found)) THEN
1733 CALL parser_release(parser)
1734 DEALLOCATE (parser)
1735 RETURN
1736 END IF
1737 CALL cp_abort(__location__, &
1738 "The requested local atomic potential <"// &
1739 trim(potential_name)// &
1740 "> for element <"// &
1741 trim(symbol)// &
1742 "> was not found in the potential file <"// &
1743 trim(potential_file_name)//">")
1744 END IF
1745 END DO search_loop
1746
1747 IF (PRESENT(potential_found)) potential_found = .true.
1748
1749 IF (.NOT. read_from_input) THEN
1750 ! Dump the potential info in the potential section
1751 IF (match .AND. update_input) THEN
1752 irep = irep + 1
1753 WRITE (unit=line_att, fmt="(A)") &
1754 "# Potential name: "//trim(adjustl(apname2(:strlen2)))// &
1755 " for element symbol: "//trim(adjustl(symbol2(:strlen1)))
1756 CALL section_vals_val_set(potential_section, "_DEFAULT_KEYWORD_", i_rep_val=irep, &
1757 c_val=trim(line_att))
1758 irep = irep + 1
1759 WRITE (unit=line_att, fmt="(A)") &
1760 "# Potential read from the potential filename: "//trim(adjustl(potential_file_name))
1761 CALL section_vals_val_set(potential_section, "_DEFAULT_KEYWORD_", i_rep_val=irep, &
1762 c_val=trim(line_att))
1763 END IF
1764 CALL parser_release(parser)
1765 DEALLOCATE (parser)
1766 END IF
1767
1768 END SUBROUTINE read_local_potential
1769
1770! **************************************************************************************************
1771!> \brief Read a local potential from an ordered list of library files.
1772!> \param element_symbol ...
1773!> \param potential_name ...
1774!> \param potential ...
1775!> \param para_env ...
1776!> \param potential_file_names ...
1777!> \param potential_section ...
1778!> \param update_input ...
1779! **************************************************************************************************
1780 SUBROUTINE read_local_potential_files(element_symbol, potential_name, potential, &
1781 para_env, potential_file_names, potential_section, update_input)
1782
1783 CHARACTER(LEN=*), INTENT(IN) :: element_symbol, potential_name
1784 TYPE(local_potential_type), INTENT(INOUT) :: potential
1785 TYPE(mp_para_env_type), INTENT(IN), POINTER :: para_env
1786 CHARACTER(LEN=*), DIMENSION(:), INTENT(IN) :: potential_file_names
1787 TYPE(section_vals_type), INTENT(IN), POINTER :: potential_section
1788 LOGICAL, INTENT(IN) :: update_input
1789
1790 INTEGER :: i
1791 LOGICAL :: potential_found
1792
1793 DO i = 1, SIZE(potential_file_names)
1794 CALL read_local_potential(element_symbol, potential_name, potential, para_env, &
1795 potential_file_names(i), potential_section, update_input, potential_found)
1796 IF (potential_found) RETURN
1797 END DO
1798 CALL potential_files_not_found(element_symbol, potential_name, potential_file_names)
1799
1800 END SUBROUTINE read_local_potential_files
1801
1802! **************************************************************************************************
1803!> \brief Read an atomic GTH potential data set.
1804!> \param element_symbol ...
1805!> \param potential_name ...
1806!> \param potential ...
1807!> \param zeff_correction ...
1808!> \param para_env ...
1809!> \param potential_file_name ...
1810!> \param potential_section ...
1811!> \param update_input ...
1812!> \param monovalent ...
1813!> \param potential_found ...
1814!> \date 14.05.2000
1815!> \par Literature
1816!> - S. Goedecker, M. Teter and J. Hutter,
1817!> Phys. Rev. B 54, 1703 (1996)
1818!> - C. Hartwigsen, S. Goedecker and J. Hutter,
1819!> Phys. Rev. B 58, 3641 (1998)
1820!> \par History
1821!> - Add SOC key (27.06.2023, MK)
1822!> \author MK
1823!> \version 1.0
1824! **************************************************************************************************
1825 SUBROUTINE read_gth_potential(element_symbol, potential_name, potential, zeff_correction, &
1826 para_env, potential_file_name, potential_section, update_input, &
1827 monovalent, potential_found)
1828
1829 CHARACTER(LEN=*), INTENT(IN) :: element_symbol, potential_name
1830 TYPE(gth_potential_type), INTENT(INOUT) :: potential
1831 REAL(KIND=dp), INTENT(IN) :: zeff_correction
1832 TYPE(mp_para_env_type), INTENT(IN), POINTER :: para_env
1833 CHARACTER(len=default_path_length), INTENT(IN) :: potential_file_name
1834 TYPE(section_vals_type), INTENT(IN), POINTER :: potential_section
1835 LOGICAL, INTENT(IN) :: update_input
1836 LOGICAL, INTENT(IN), OPTIONAL :: monovalent
1837 LOGICAL, INTENT(OUT), OPTIONAL :: potential_found
1838
1839 CHARACTER(LEN=240) :: line
1840 CHARACTER(LEN=242) :: line2
1841 CHARACTER(len=5*default_string_length) :: line_att
1842 CHARACTER(LEN=LEN(element_symbol)) :: symbol
1843 CHARACTER(LEN=LEN(element_symbol)+2) :: symbol2
1844 CHARACTER(LEN=LEN(potential_name)) :: apname
1845 CHARACTER(LEN=LEN(potential_name)+2) :: apname2
1846 INTEGER :: i, ic, ipot, irep, istr, j, l, lppnl, &
1847 lprj_ppnl_max, maxlppl, n, nppnl, &
1848 nprj_ppnl, nprj_ppnl_max, strlen1, &
1849 strlen2
1850 INTEGER, DIMENSION(:), POINTER :: elec_conf
1851 LOGICAL :: found, is_ok, match, read_from_input
1852 REAL(KIND=dp) :: alpha, ci, r, rc2
1853 REAL(KIND=dp), DIMENSION(:), POINTER :: tmp_vals
1854 REAL(KIND=dp), DIMENSION(:, :, :), POINTER :: hprj_ppnl, kprj_ppnl
1855 TYPE(cp_parser_type), POINTER :: parser
1856 TYPE(cp_sll_val_type), POINTER :: list
1857 TYPE(val_type), POINTER :: val
1858
1859 line2 = ""
1860 symbol2 = ""
1861 apname2 = ""
1862 NULLIFY (parser, tmp_vals)
1863 CALL cite_reference(goedecker1996)
1864 CALL cite_reference(hartwigsen1998)
1865 CALL cite_reference(krack2005)
1866
1867 IF (PRESENT(potential_found)) potential_found = .false.
1868
1869 potential%monovalent = .false.
1870 IF (PRESENT(monovalent)) potential%monovalent = monovalent
1871
1872 potential%name = potential_name
1873 potential%aliases = potential_name
1874 read_from_input = .false.
1875 CALL section_vals_get(potential_section, explicit=read_from_input)
1876 IF (.NOT. read_from_input) THEN
1877 ALLOCATE (parser)
1878 CALL parser_create(parser, potential_file_name, para_env=para_env)
1879 END IF
1880
1881 ! Initialize extended form
1882 potential%lpotextended = .false.
1883 potential%nexp_lpot = 0
1884 potential%lsdpot = .false.
1885 potential%nexp_lsd = 0
1886 potential%nlcc = .false.
1887 potential%nexp_nlcc = 0
1888
1889 ! Search for the requested potential in the potential file
1890 ! until the potential is found or the end of file is reached
1891 apname = potential_name
1892 symbol = element_symbol
1893 irep = 0
1894 search_loop: DO
1895 IF (read_from_input) THEN
1896 NULLIFY (list, val)
1897 found = .true.
1898 CALL section_vals_list_get(potential_section, "_DEFAULT_KEYWORD_", list=list)
1899 ELSE
1900 CALL parser_search_string(parser, trim(apname), .true., found, line)
1901 END IF
1902 IF (found) THEN
1903 CALL uppercase(symbol)
1904 CALL uppercase(apname)
1905 IF (read_from_input) THEN
1906 match = .true.
1907 ELSE
1908 ! Check both the element symbol and the atomic potential name
1909 match = .false.
1910 CALL uppercase(line)
1911 line2 = " "//line//" "
1912 symbol2 = " "//trim(symbol)//" "
1913 apname2 = " "//trim(apname)//" "
1914 strlen1 = len_trim(symbol2) + 1
1915 strlen2 = len_trim(apname2) + 1
1916 i = index(line2, symbol2(:strlen1))
1917 j = index(line2, apname2(:strlen2))
1918 IF (i > 0 .AND. j > 0) THEN
1919 match = .true.
1920 i = i + 1 + index(line2(i + 1:), " ")
1921 potential%aliases = line2(i:) ! copy all names into aliases field
1922 END IF
1923 END IF
1924 IF (match) THEN
1925 ! Read the electronic configuration
1926 NULLIFY (elec_conf)
1927 l = 0
1928 CALL reallocate(elec_conf, 0, l)
1929 IF (read_from_input) THEN
1930 is_ok = cp_sll_val_next(list, val)
1931 IF (.NOT. is_ok) THEN
1932 CALL cp_abort(__location__, &
1933 "Error while reading GTH potential from input file")
1934 END IF
1935 CALL val_get(val, c_val=line_att)
1936 READ (line_att, *) elec_conf(l)
1937 CALL remove_word(line_att)
1938 DO WHILE (len_trim(line_att) /= 0)
1939 l = l + 1
1940 CALL reallocate(elec_conf, 0, l)
1941 READ (line_att, *) elec_conf(l)
1942 CALL remove_word(line_att)
1943 END DO
1944 ELSE
1945 CALL parser_get_object(parser, elec_conf(l), newline=.true.)
1946 DO WHILE (parser_test_next_token(parser) == "INT")
1947 l = l + 1
1948 CALL reallocate(elec_conf, 0, l)
1949 CALL parser_get_object(parser, elec_conf(l))
1950 END DO
1951 irep = irep + 1
1952 IF (update_input) THEN
1953 WRITE (unit=line_att, fmt="(T8,*(1X,I0))") elec_conf(:)
1954 CALL section_vals_val_set(potential_section, "_DEFAULT_KEYWORD_", i_rep_val=irep, &
1955 c_val=trim(line_att))
1956 END IF
1957 END IF
1958
1959 CALL reallocate(potential%elec_conf, 0, l)
1960 IF (potential%monovalent) THEN
1961 potential%elec_conf(0) = 1
1962 ELSE
1963 potential%elec_conf(:) = elec_conf(:)
1964 END IF
1965
1966 potential%zeff_correction = zeff_correction
1967 potential%zeff = real(sum(potential%elec_conf), dp) + zeff_correction
1968
1969 DEALLOCATE (elec_conf)
1970
1971 ! Read r(loc) to define the exponent of the core charge
1972 ! distribution and calculate the corresponding coefficient
1973 IF (read_from_input) THEN
1974 is_ok = cp_sll_val_next(list, val)
1975 IF (.NOT. is_ok) THEN
1976 CALL cp_abort(__location__, &
1977 "Error while reading GTH potential from input file")
1978 END IF
1979 CALL val_get(val, c_val=line_att)
1980 READ (line_att, *) r
1981 CALL remove_word(line_att)
1982 ELSE
1983 line_att = ""
1984 CALL parser_get_object(parser, r, newline=.true.)
1985 istr = len_trim(line_att) + 1
1986 WRITE (unit=line_att(istr:), fmt="(T9,ES25.16E3)") r
1987 END IF
1988 alpha = 1.0_dp/(2.0_dp*r**2)
1989
1990 potential%alpha_core_charge = alpha
1991 potential%ccore_charge = potential%zeff*sqrt((alpha/pi)**3)
1992
1993 potential%alpha_ppl = alpha
1994 potential%cerf_ppl = potential%zeff*sqrt((alpha/pi)**3)
1995
1996 ! Read the parameters for the local part of the GTH pseudopotential (ppl)
1997 IF (read_from_input) THEN
1998 READ (line_att, *) n
1999 CALL remove_word(line_att)
2000 ELSE
2001 CALL parser_get_object(parser, n)
2002 istr = len_trim(line_att) + 1
2003 WRITE (unit=line_att(istr:), fmt="(1X,I0)") n
2004 END IF
2005 potential%nexp_ppl = n
2006 CALL reallocate(potential%cexp_ppl, 1, n)
2007
2008 DO i = 1, n
2009 IF (read_from_input) THEN
2010 READ (line_att, *) ci
2011 CALL remove_word(line_att)
2012 ELSE
2013 CALL parser_get_object(parser, ci)
2014 istr = len_trim(line_att) + 1
2015 WRITE (unit=line_att(istr:), fmt="(ES25.16E3)") ci
2016 END IF
2017 rc2 = (2.0_dp*potential%alpha_ppl)
2018 potential%cexp_ppl(i) = rc2**(i - 1)*ci
2019 END DO
2020
2021 IF (.NOT. read_from_input) THEN
2022 irep = irep + 1
2023 IF (update_input) THEN
2024 CALL section_vals_val_set(potential_section, "_DEFAULT_KEYWORD_", i_rep_val=irep, &
2025 c_val=trim(line_att))
2026 END IF
2027 line_att = ""
2028 ELSE
2029 IF (len_trim(line_att) /= 0) THEN
2030 CALL cp_abort(__location__, &
2031 "Error while reading GTH potential from input file")
2032 END IF
2033 END IF
2034 maxlppl = 2*(n - 1)
2035
2036 IF (maxlppl > -1) CALL init_orbital_pointers(maxlppl)
2037
2038 ! Read extended form of GTH pseudopotential
2039 ! local potential, NLCC, LSD potential, spin-orbit coupling (SOC)
2040 IF (read_from_input) THEN
2041 read_keywords_from_input: DO
2042 is_ok = cp_sll_val_next(list, val)
2043 cpassert(is_ok)
2044 CALL val_get(val, c_val=line_att)
2045 IF (index(line_att, "LPOT") /= 0) THEN
2046 potential%lpotextended = .true.
2047 CALL remove_word(line_att)
2048 READ (line_att, *) potential%nexp_lpot
2049 n = potential%nexp_lpot
2050 maxlppl = 2*(n - 1)
2051 IF (maxlppl > -1) CALL init_orbital_pointers(maxlppl)
2052 NULLIFY (potential%alpha_lpot, potential%nct_lpot, potential%cval_lpot)
2053 CALL reallocate(potential%alpha_lpot, 1, n)
2054 CALL reallocate(potential%nct_lpot, 1, n)
2055 CALL reallocate(potential%cval_lpot, 1, 4, 1, n)
2056 DO ipot = 1, potential%nexp_lpot
2057 is_ok = cp_sll_val_next(list, val)
2058 cpassert(is_ok)
2059 CALL val_get(val, c_val=line_att)
2060 READ (line_att, *) r
2061 potential%alpha_lpot(ipot) = 0.5_dp/(r*r)
2062 CALL remove_word(line_att)
2063 READ (line_att, *) potential%nct_lpot(ipot)
2064 CALL remove_word(line_att)
2065 DO ic = 1, potential%nct_lpot(ipot)
2066 READ (line_att, *) ci
2067 rc2 = (2._dp*potential%alpha_lpot(ipot))**(ic - 1)
2068 potential%cval_lpot(ic, ipot) = ci*rc2
2069 CALL remove_word(line_att)
2070 END DO
2071 END DO
2072 ELSE IF (index(line_att, "NLCC") /= 0) THEN
2073 potential%nlcc = .true.
2074 CALL remove_word(line_att)
2075 READ (line_att, *) potential%nexp_nlcc
2076 n = potential%nexp_nlcc
2077 NULLIFY (potential%alpha_nlcc, potential%nct_nlcc, potential%cval_nlcc)
2078 CALL reallocate(potential%alpha_nlcc, 1, n)
2079 CALL reallocate(potential%nct_nlcc, 1, n)
2080 CALL reallocate(potential%cval_nlcc, 1, 4, 1, n)
2081 DO ipot = 1, potential%nexp_nlcc
2082 is_ok = cp_sll_val_next(list, val)
2083 cpassert(is_ok)
2084 CALL val_get(val, c_val=line_att)
2085 READ (line_att, *) potential%alpha_nlcc(ipot)
2086 CALL remove_word(line_att)
2087 READ (line_att, *) potential%nct_nlcc(ipot)
2088 CALL remove_word(line_att)
2089 DO ic = 1, potential%nct_nlcc(ipot)
2090 READ (line_att, *) potential%cval_nlcc(ic, ipot)
2091 ! Make it compatible with BigDFT style
2092 potential%cval_nlcc(ic, ipot) = potential%cval_nlcc(ic, ipot)/(4.0_dp*pi)
2093 CALL remove_word(line_att)
2094 END DO
2095 END DO
2096 ELSE IF (index(line_att, "LSD") /= 0) THEN
2097 potential%lsdpot = .true.
2098 CALL remove_word(line_att)
2099 READ (line_att, *) potential%nexp_lsd
2100 n = potential%nexp_lsd
2101 NULLIFY (potential%alpha_lsd, potential%nct_lsd, potential%cval_lsd)
2102 CALL reallocate(potential%alpha_lsd, 1, n)
2103 CALL reallocate(potential%nct_lsd, 1, n)
2104 CALL reallocate(potential%cval_lsd, 1, 4, 1, n)
2105 DO ipot = 1, potential%nexp_lsd
2106 is_ok = cp_sll_val_next(list, val)
2107 cpassert(is_ok)
2108 CALL val_get(val, c_val=line_att)
2109 READ (line_att, *) r
2110 potential%alpha_lsd(ipot) = 0.5_dp/(r*r)
2111 CALL remove_word(line_att)
2112 READ (line_att, *) potential%nct_lsd(ipot)
2113 CALL remove_word(line_att)
2114 DO ic = 1, potential%nct_lsd(ipot)
2115 READ (line_att, *) ci
2116 rc2 = (2._dp*potential%alpha_lsd(ipot))**(ic - 1)
2117 potential%cval_lsd(ic, ipot) = ci*rc2
2118 CALL remove_word(line_att)
2119 END DO
2120 END DO
2121 ELSE
2122 EXIT read_keywords_from_input
2123 END IF
2124 END DO read_keywords_from_input
2125 ELSE
2126 read_keywords: DO
2127 CALL parser_get_next_line(parser, 1)
2128 IF (parser_test_next_token(parser) == "INT") THEN
2129 EXIT read_keywords
2130 ELSE IF (parser_test_next_token(parser) == "STR") THEN
2131 CALL parser_get_object(parser, line)
2132 IF (index(line, "LPOT") /= 0) THEN
2133 ! Local potential
2134 potential%lpotextended = .true.
2135 CALL parser_get_object(parser, potential%nexp_lpot)
2136 n = potential%nexp_lpot
2137 NULLIFY (potential%alpha_lpot, potential%nct_lpot, potential%cval_lpot)
2138 CALL reallocate(potential%alpha_lpot, 1, n)
2139 CALL reallocate(potential%nct_lpot, 1, n)
2140 CALL reallocate(potential%cval_lpot, 1, 4, 1, n)
2141 ! Add to input section
2142 irep = irep + 1
2143 IF (update_input) THEN
2144 WRITE (unit=line_att, fmt="(T9,A,1X,I0)") "LPOT", n
2145 CALL section_vals_val_set(potential_section, "_DEFAULT_KEYWORD_", i_rep_val=irep, &
2146 c_val=trim(line_att))
2147 END IF
2148 DO ipot = 1, potential%nexp_lpot
2149 CALL parser_get_object(parser, r, newline=.true.)
2150 potential%alpha_lpot(ipot) = 0.5_dp/(r*r)
2151 CALL parser_get_object(parser, potential%nct_lpot(ipot))
2152 CALL reallocate(tmp_vals, 1, potential%nct_lpot(ipot))
2153 DO ic = 1, potential%nct_lpot(ipot)
2154 CALL parser_get_object(parser, ci)
2155 tmp_vals(ic) = ci
2156 rc2 = (2._dp*potential%alpha_lpot(ipot))**(ic - 1)
2157 potential%cval_lpot(ic, ipot) = ci*rc2
2158 END DO
2159 ! Add to input section
2160 irep = irep + 1
2161 IF (update_input) THEN
2162 WRITE (unit=line_att, fmt="(T9,ES25.16E3,1X,I0,*(ES25.16E3))") &
2163 r, potential%nct_lpot(ipot), tmp_vals(1:potential%nct_lpot(ipot))
2164 CALL section_vals_val_set(potential_section, "_DEFAULT_KEYWORD_", i_rep_val=irep, &
2165 c_val=trim(line_att))
2166 END IF
2167 END DO
2168 ELSE IF (index(line, "NLCC") /= 0) THEN
2169 ! NLCC
2170 potential%nlcc = .true.
2171 CALL parser_get_object(parser, potential%nexp_nlcc)
2172 n = potential%nexp_nlcc
2173 NULLIFY (potential%alpha_nlcc, potential%nct_nlcc, potential%cval_nlcc)
2174 CALL reallocate(potential%alpha_nlcc, 1, n)
2175 CALL reallocate(potential%nct_nlcc, 1, n)
2176 CALL reallocate(potential%cval_nlcc, 1, 4, 1, n)
2177 ! Add to input section
2178 WRITE (unit=line_att, fmt="(T9,A,1X,I0)") "NLCC", n
2179 irep = irep + 1
2180 CALL section_vals_val_set(potential_section, "_DEFAULT_KEYWORD_", i_rep_val=irep, &
2181 c_val=trim(line_att))
2182 DO ipot = 1, potential%nexp_nlcc
2183 CALL parser_get_object(parser, potential%alpha_nlcc(ipot), newline=.true.)
2184 CALL parser_get_object(parser, potential%nct_nlcc(ipot))
2185 CALL reallocate(tmp_vals, 1, potential%nct_nlcc(ipot))
2186 DO ic = 1, potential%nct_nlcc(ipot)
2187 CALL parser_get_object(parser, potential%cval_nlcc(ic, ipot))
2188 tmp_vals(ic) = potential%cval_nlcc(ic, ipot)
2189 ! Make it compatible with BigDFT style
2190 potential%cval_nlcc(ic, ipot) = potential%cval_nlcc(ic, ipot)/(4.0_dp*pi)
2191 END DO
2192 ! Add to input section
2193 irep = irep + 1
2194 IF (update_input) THEN
2195 WRITE (unit=line_att, fmt="(T9,ES25.16E3,1X,I0,*(ES25.16E3))") &
2196 potential%alpha_nlcc(ipot), potential%nct_nlcc(ipot), &
2197 tmp_vals(1:potential%nct_nlcc(ipot))
2198 CALL section_vals_val_set(potential_section, "_DEFAULT_KEYWORD_", i_rep_val=irep, &
2199 c_val=trim(line_att))
2200 END IF
2201 END DO
2202 ELSE IF (index(line, "LSD") /= 0) THEN
2203 ! LSD potential
2204 potential%lsdpot = .true.
2205 CALL parser_get_object(parser, potential%nexp_lsd)
2206 n = potential%nexp_lsd
2207 NULLIFY (potential%alpha_lsd, potential%nct_lsd, potential%cval_lsd)
2208 CALL reallocate(potential%alpha_lsd, 1, n)
2209 CALL reallocate(potential%nct_lsd, 1, n)
2210 CALL reallocate(potential%cval_lsd, 1, 4, 1, n)
2211 ! Add to input section
2212 irep = irep + 1
2213 IF (update_input) THEN
2214 WRITE (unit=line_att, fmt="(T9,A,1X,I0)") "LSD", n
2215 CALL section_vals_val_set(potential_section, "_DEFAULT_KEYWORD_", i_rep_val=irep, &
2216 c_val=trim(line_att))
2217 END IF
2218 DO ipot = 1, potential%nexp_lsd
2219 CALL parser_get_object(parser, r, newline=.true.)
2220 potential%alpha_lsd(ipot) = 0.5_dp/(r*r)
2221 CALL parser_get_object(parser, potential%nct_lsd(ipot))
2222 CALL reallocate(tmp_vals, 1, potential%nct_lsd(ipot))
2223 DO ic = 1, potential%nct_lsd(ipot)
2224 CALL parser_get_object(parser, ci)
2225 tmp_vals(ic) = ci
2226 rc2 = (2._dp*potential%alpha_lsd(ipot))**(ic - 1)
2227 potential%cval_lsd(ic, ipot) = ci*rc2
2228 END DO
2229 ! Add to input section
2230 irep = irep + 1
2231 IF (update_input) THEN
2232 WRITE (unit=line_att, fmt="(T9,ES25.16E3,1X,I0,*(ES25.16E3))") r, potential%nct_lsd(ipot), &
2233 tmp_vals(1:potential%nct_lsd(ipot))
2234 CALL section_vals_val_set(potential_section, "_DEFAULT_KEYWORD_", i_rep_val=irep, &
2235 c_val=trim(line_att))
2236 END IF
2237 END DO
2238 ELSE
2239 CALL cp_abort(__location__, &
2240 "Syntax error for <"// &
2241 trim(element_symbol)// &
2242 "> in the atomic potential <"// &
2243 trim(potential_name)// &
2244 "> potential file <"// &
2245 trim(potential_file_name)//">: "// &
2246 "Expected LPOT/NLCC/LSD keyword, got: <"// &
2247 trim(line)//">")
2248 END IF
2249 ELSE
2250 CALL parser_get_object(parser, line)
2251 CALL cp_abort(__location__, &
2252 "Syntax error for <"// &
2253 trim(element_symbol)// &
2254 "> in the atomic potential <"// &
2255 trim(potential_name)// &
2256 "> potential file <"// &
2257 trim(potential_file_name)//">: "// &
2258 "Expected LPOT/NLCC/LSD keyword or INTEGER, got: <"// &
2259 trim(line)//">")
2260 END IF
2261 END DO read_keywords
2262 END IF
2263
2264 ! Read the parameters for the non-local part of the GTH pseudopotential (ppnl)
2265 IF (read_from_input) THEN
2266 READ (line_att, *) n
2267 CALL remove_word(line_att)
2268 IF (index(line_att, "SOC") /= 0) THEN
2269 potential%soc = .true.
2270 CALL remove_word(line_att)
2271 END IF
2272 ELSE
2273 CALL parser_get_object(parser, n)
2274 IF (parser_test_next_token(parser) == "STR") THEN
2275 CALL parser_get_object(parser, line)
2276 IF (index(line, "SOC") /= 0) potential%soc = .true.
2277 END IF
2278 irep = irep + 1
2279 IF (update_input) THEN
2280 IF (potential%soc) THEN
2281 WRITE (unit=line_att, fmt="(T9,I0,2X,A)") n, "SOC"
2282 ELSE
2283 WRITE (unit=line_att, fmt="(T9,I0)") n
2284 END IF
2285 CALL section_vals_val_set(potential_section, "_DEFAULT_KEYWORD_", i_rep_val=irep, &
2286 c_val=trim(line_att))
2287 END IF
2288 END IF
2289 potential%lppnl = n - 1
2290 potential%nppnl = 0
2291
2292 potential%lprj_ppnl_max = n - 1
2293 potential%nprj_ppnl_max = 0
2294
2295 IF (n > 0) THEN
2296
2297 lppnl = potential%lppnl
2298 nppnl = potential%nppnl
2299
2300 CALL init_orbital_pointers(lppnl)
2301
2302 NULLIFY (hprj_ppnl, kprj_ppnl)
2303
2304 ! Load the parameter for n non-local projectors
2305
2306 CALL reallocate(potential%alpha_ppnl, 0, lppnl)
2307 CALL reallocate(potential%nprj_ppnl, 0, lppnl)
2308
2309 lprj_ppnl_max = -1
2310 nprj_ppnl_max = 0
2311
2312 DO l = 0, lppnl
2313 IF (read_from_input) THEN
2314 is_ok = cp_sll_val_next(list, val)
2315 IF (.NOT. is_ok) THEN
2316 CALL cp_abort(__location__, &
2317 "Error while reading GTH potential from input file")
2318 END IF
2319 CALL val_get(val, c_val=line_att)
2320 READ (line_att, *) r
2321 CALL remove_word(line_att)
2322 READ (line_att, *) nprj_ppnl
2323 CALL remove_word(line_att)
2324 ELSE
2325 line_att = ""
2326 CALL parser_get_object(parser, r, newline=.true.)
2327 CALL parser_get_object(parser, nprj_ppnl)
2328 istr = len_trim(line_att) + 1
2329 WRITE (unit=line_att(istr:), fmt="(T9,ES25.16E3,1X,I0)") r, nprj_ppnl
2330 END IF
2331 IF (r == 0.0_dp .AND. nprj_ppnl /= 0) THEN
2332 CALL cp_abort(__location__, &
2333 "An error was detected in the atomic potential <"// &
2334 trim(potential_name)// &
2335 "> potential file <"// &
2336 trim(potential_file_name)//">")
2337 END IF
2338 potential%alpha_ppnl(l) = 0.0_dp
2339 IF (r /= 0.0_dp .AND. n /= 0) potential%alpha_ppnl(l) = 1.0_dp/(2.0_dp*r**2)
2340 potential%nprj_ppnl(l) = nprj_ppnl
2341 nppnl = nppnl + nprj_ppnl*nco(l)
2342 IF (nprj_ppnl > nprj_ppnl_max) THEN
2343 nprj_ppnl_max = nprj_ppnl
2344 CALL reallocate(hprj_ppnl, 1, nprj_ppnl_max, &
2345 1, nprj_ppnl_max, &
2346 0, lppnl)
2347 CALL reallocate(kprj_ppnl, 1, nprj_ppnl_max, &
2348 1, nprj_ppnl_max, &
2349 0, lppnl)
2350 END IF
2351 DO i = 1, nprj_ppnl
2352 IF (i == 1) THEN
2353 IF (read_from_input) THEN
2354 READ (line_att, *) hprj_ppnl(i, i, l)
2355 CALL remove_word(line_att)
2356 ELSE
2357 CALL parser_get_object(parser, hprj_ppnl(i, i, l))
2358 istr = len_trim(line_att) + 1
2359 WRITE (unit=line_att(istr:), fmt="(ES25.16E3)") hprj_ppnl(i, i, l)
2360 END IF
2361 ELSE
2362 IF (read_from_input) THEN
2363 IF (len_trim(line_att) /= 0) THEN
2364 CALL cp_abort(__location__, &
2365 "Error while reading GTH potential from input file")
2366 END IF
2367 is_ok = cp_sll_val_next(list, val)
2368 IF (.NOT. is_ok) THEN
2369 CALL cp_abort(__location__, &
2370 "Error while reading GTH potential from input file")
2371 END IF
2372 CALL val_get(val, c_val=line_att)
2373 READ (line_att, *) hprj_ppnl(i, i, l)
2374 CALL remove_word(line_att)
2375 ELSE
2376 IF (update_input) THEN
2377 irep = irep + 1
2378 CALL section_vals_val_set(potential_section, "_DEFAULT_KEYWORD_", i_rep_val=irep, &
2379 c_val=trim(line_att))
2380 END IF
2381 line_att = ""
2382 CALL parser_get_object(parser, hprj_ppnl(i, i, l), newline=.true.)
2383 istr = len_trim(line_att) + 1
2384 WRITE (unit=line_att(istr:), fmt="(T36,A,ES25.16E3)") &
2385 repeat(" ", 25*(i - 1)), hprj_ppnl(i, i, l)
2386 END IF
2387 END IF
2388 DO j = i + 1, nprj_ppnl
2389 IF (read_from_input) THEN
2390 READ (line_att, *) hprj_ppnl(i, j, l)
2391 CALL remove_word(line_att)
2392 ELSE
2393 CALL parser_get_object(parser, hprj_ppnl(i, j, l))
2394 istr = len_trim(line_att) + 1
2395 WRITE (unit=line_att(istr:), fmt="(ES25.16E3)") hprj_ppnl(i, j, l)
2396 END IF
2397 END DO
2398 END DO
2399 IF (.NOT. read_from_input) THEN
2400 IF (update_input) THEN
2401 irep = irep + 1
2402 CALL section_vals_val_set(potential_section, "_DEFAULT_KEYWORD_", i_rep_val=irep, &
2403 c_val=trim(line_att))
2404 END IF
2405 line_att = ""
2406 ELSE
2407 IF (len_trim(line_att) /= 0) THEN
2408 CALL cp_abort(__location__, &
2409 "Error while reading GTH potential from input file")
2410 END IF
2411 END IF
2412 IF (nprj_ppnl > 1) THEN
2413 CALL symmetrize_matrix(hprj_ppnl(:, :, l), "upper_to_lower")
2414 END IF
2415 IF (potential%soc .AND. (l > 0)) THEN
2416 ! Read non-local parameters for spin-orbit coupling
2417 DO i = 1, nprj_ppnl
2418 IF (read_from_input) THEN
2419 IF (len_trim(line_att) /= 0) THEN
2420 CALL cp_abort(__location__, &
2421 "Error while reading GTH potential from input file")
2422 END IF
2423 is_ok = cp_sll_val_next(list, val)
2424 IF (.NOT. is_ok) THEN
2425 CALL cp_abort(__location__, &
2426 "Error while reading GTH potential from input file")
2427 END IF
2428 CALL val_get(val, c_val=line_att)
2429 READ (line_att, *) kprj_ppnl(i, i, l)
2430 CALL remove_word(line_att)
2431 ELSE
2432 IF (i > 1 .AND. update_input) THEN
2433 irep = irep + 1
2434 CALL section_vals_val_set(potential_section, "_DEFAULT_KEYWORD_", i_rep_val=irep, &
2435 c_val=trim(line_att))
2436 END IF
2437 line_att = ""
2438 CALL parser_get_object(parser, kprj_ppnl(i, i, l), newline=.true.)
2439 istr = len_trim(line_att) + 1
2440 WRITE (unit=line_att(istr:), fmt="(T36,A,ES25.16E3)") &
2441 repeat(" ", 25*(i - 1)), kprj_ppnl(i, i, l)
2442 END IF
2443 DO j = i + 1, nprj_ppnl
2444 IF (read_from_input) THEN
2445 READ (line_att, *) kprj_ppnl(i, j, l)
2446 CALL remove_word(line_att)
2447 ELSE
2448 CALL parser_get_object(parser, kprj_ppnl(i, j, l))
2449 istr = len_trim(line_att) + 1
2450 WRITE (unit=line_att(istr:), fmt="(ES25.16E3)") kprj_ppnl(i, j, l)
2451 END IF
2452 END DO
2453 END DO
2454 IF (read_from_input) THEN
2455 IF (len_trim(line_att) /= 0) THEN
2456 CALL cp_abort(__location__, &
2457 "Error while reading GTH potential from input file")
2458 END IF
2459 ELSE
2460 IF (update_input) THEN
2461 irep = irep + 1
2462 CALL section_vals_val_set(potential_section, "_DEFAULT_KEYWORD_", i_rep_val=irep, &
2463 c_val=trim(line_att))
2464 END IF
2465 line_att = ""
2466 END IF
2467 IF (nprj_ppnl > 1) THEN
2468 CALL symmetrize_matrix(kprj_ppnl(:, :, l), "upper_to_lower")
2469 END IF
2470 END IF ! SOC
2471 lprj_ppnl_max = max(lprj_ppnl_max, l + 2*(nprj_ppnl - 1))
2472 END DO ! lppnl
2473
2474 potential%nppnl = nppnl
2475 CALL init_orbital_pointers(lprj_ppnl_max)
2476
2477 potential%lprj_ppnl_max = lprj_ppnl_max
2478 potential%nprj_ppnl_max = nprj_ppnl_max
2479 CALL reallocate(potential%hprj_ppnl, 1, nprj_ppnl_max, &
2480 1, nprj_ppnl_max, &
2481 0, lppnl)
2482 potential%hprj_ppnl(:, :, :) = hprj_ppnl(:, :, :)
2483 CALL reallocate(potential%kprj_ppnl, 1, nprj_ppnl_max, &
2484 1, nprj_ppnl_max, &
2485 0, lppnl)
2486 potential%kprj_ppnl(:, :, :) = kprj_ppnl(:, :, :)
2487
2488 CALL reallocate(potential%cprj, 1, ncoset(lprj_ppnl_max), 1, nppnl)
2489 CALL reallocate(potential%cprj_ppnl, 1, nprj_ppnl_max, 0, lppnl)
2490 CALL reallocate(potential%vprj_ppnl, 1, nppnl, 1, nppnl)
2491 CALL reallocate(potential%wprj_ppnl, 1, nppnl, 1, nppnl)
2492
2493 DEALLOCATE (hprj_ppnl, kprj_ppnl)
2494 END IF
2495 EXIT search_loop
2496 END IF
2497 ELSE
2498 ! Stop program, if the end of file is reached
2499 IF (PRESENT(potential_found)) THEN
2500 CALL parser_release(parser)
2501 DEALLOCATE (parser)
2502 RETURN
2503 END IF
2504 CALL cp_abort(__location__, &
2505 "The requested atomic potential <"// &
2506 trim(potential_name)// &
2507 "> for element <"// &
2508 trim(symbol)// &
2509 "> was not found in the potential file <"// &
2510 trim(potential_file_name)//">")
2511 END IF
2512 END DO search_loop
2513
2514 IF (PRESENT(potential_found)) potential_found = .true.
2515
2516 IF (.NOT. read_from_input) THEN
2517 ! Dump the potential info in the potential section
2518 IF (match .AND. update_input) THEN
2519 irep = irep + 1
2520 WRITE (unit=line_att, fmt="(T9,A)") &
2521 "# Potential name: "//trim(adjustl(apname2(:strlen2)))// &
2522 " for element symbol: "//trim(adjustl(symbol2(:strlen1)))
2523 CALL section_vals_val_set(potential_section, "_DEFAULT_KEYWORD_", i_rep_val=irep, &
2524 c_val=trim(line_att))
2525 irep = irep + 1
2526 WRITE (unit=line_att, fmt="(T9,A)") &
2527 "# Potential read from the potential filename: "//trim(adjustl(potential_file_name))
2528 CALL section_vals_val_set(potential_section, "_DEFAULT_KEYWORD_", i_rep_val=irep, &
2529 c_val=trim(line_att))
2530 END IF
2531 CALL parser_release(parser)
2532 DEALLOCATE (parser)
2533 END IF
2534
2535 IF (ASSOCIATED(tmp_vals)) DEALLOCATE (tmp_vals)
2536
2537 END SUBROUTINE read_gth_potential
2538
2539! **************************************************************************************************
2540!> \brief Read a GTH potential from an ordered list of library files.
2541!> \param element_symbol ...
2542!> \param potential_name ...
2543!> \param potential ...
2544!> \param zeff_correction ...
2545!> \param para_env ...
2546!> \param potential_file_names ...
2547!> \param potential_section ...
2548!> \param update_input ...
2549!> \param monovalent ...
2550! **************************************************************************************************
2551 SUBROUTINE read_gth_potential_files(element_symbol, potential_name, potential, zeff_correction, &
2552 para_env, potential_file_names, potential_section, update_input, &
2553 monovalent)
2554
2555 CHARACTER(LEN=*), INTENT(IN) :: element_symbol, potential_name
2556 TYPE(gth_potential_type), INTENT(INOUT) :: potential
2557 REAL(KIND=dp), INTENT(IN) :: zeff_correction
2558 TYPE(mp_para_env_type), INTENT(IN), POINTER :: para_env
2559 CHARACTER(LEN=*), DIMENSION(:), INTENT(IN) :: potential_file_names
2560 TYPE(section_vals_type), INTENT(IN), POINTER :: potential_section
2561 LOGICAL, INTENT(IN) :: update_input
2562 LOGICAL, INTENT(IN), OPTIONAL :: monovalent
2563
2564 INTEGER :: i
2565 LOGICAL :: potential_found
2566
2567 DO i = 1, SIZE(potential_file_names)
2568 CALL read_gth_potential(element_symbol, potential_name, potential, zeff_correction, para_env, &
2569 potential_file_names(i), potential_section, update_input, monovalent, &
2570 potential_found)
2571 IF (potential_found) RETURN
2572 END DO
2573 CALL potential_files_not_found(element_symbol, potential_name, potential_file_names)
2574
2575 END SUBROUTINE read_gth_potential_files
2576
2577! **************************************************************************************************
2578!> \brief ...
2579!> \param potential ...
2580!> \param z ...
2581!> \param zeff_correction ...
2582! **************************************************************************************************
2583 SUBROUTINE set_default_all_potential(potential, z, zeff_correction)
2584
2585 TYPE(all_potential_type), INTENT(INOUT) :: potential
2586 INTEGER, INTENT(IN) :: z
2587 REAL(kind=dp), INTENT(IN) :: zeff_correction
2588
2589 CHARACTER(LEN=default_string_length) :: name
2590 INTEGER, DIMENSION(:), POINTER :: elec_conf
2591 REAL(kind=dp) :: alpha, alpha_core_charge, ccore_charge, &
2592 core_charge_radius, r, zeff
2593
2594 ALLOCATE (elec_conf(0:3))
2595 elec_conf(0:3) = ptable(z)%e_conv(0:3)
2596 zeff = real(sum(elec_conf), dp) + zeff_correction
2597 name = ptable(z)%name
2598
2599 r = ptable(z)%covalent_radius*0.5_dp
2600 r = max(r, 0.2_dp)
2601 r = min(r, 1.0_dp)
2602 alpha = 1.0_dp/(2.0_dp*r**2)
2603
2604 core_charge_radius = r
2605 alpha_core_charge = alpha
2606 ccore_charge = zeff*sqrt((alpha/pi)**3)
2607
2608 CALL set_all_potential(potential, &
2609 name=name, &
2610 alpha_core_charge=alpha_core_charge, &
2611 ccore_charge=ccore_charge, &
2612 core_charge_radius=core_charge_radius, &
2613 z=z, &
2614 zeff=zeff, &
2615 zeff_correction=zeff_correction, &
2616 elec_conf=elec_conf)
2617
2618 DEALLOCATE (elec_conf)
2619
2620 END SUBROUTINE set_default_all_potential
2621
2622! **************************************************************************************************
2623!> \brief Set the attributes of an all-electron potential data set.
2624!> \param potential ...
2625!> \param name ...
2626!> \param alpha_core_charge ...
2627!> \param ccore_charge ...
2628!> \param core_charge_radius ...
2629!> \param z ...
2630!> \param zeff ...
2631!> \param zeff_correction ...
2632!> \param elec_conf ...
2633!> \date 11.01.2002
2634!> \author MK
2635!> \version 1.0
2636! **************************************************************************************************
2637 SUBROUTINE set_all_potential(potential, name, alpha_core_charge, &
2638 ccore_charge, core_charge_radius, z, zeff, &
2639 zeff_correction, elec_conf)
2640
2641 TYPE(all_potential_type), INTENT(INOUT) :: potential
2642 CHARACTER(LEN=default_string_length), INTENT(IN), &
2643 OPTIONAL :: name
2644 REAL(kind=dp), INTENT(IN), OPTIONAL :: alpha_core_charge, ccore_charge, &
2645 core_charge_radius
2646 INTEGER, INTENT(IN), OPTIONAL :: z
2647 REAL(kind=dp), INTENT(IN), OPTIONAL :: zeff, zeff_correction
2648 INTEGER, DIMENSION(:), OPTIONAL, POINTER :: elec_conf
2649
2650 IF (PRESENT(name)) potential%name = name
2651 IF (PRESENT(alpha_core_charge)) THEN
2652 potential%alpha_core_charge = alpha_core_charge
2653 END IF
2654 IF (PRESENT(ccore_charge)) potential%ccore_charge = ccore_charge
2655 IF (PRESENT(core_charge_radius)) THEN
2656 potential%core_charge_radius = core_charge_radius
2657 END IF
2658 IF (PRESENT(z)) potential%z = z
2659 IF (PRESENT(zeff)) potential%zeff = zeff
2660 IF (PRESENT(zeff_correction)) potential%zeff_correction = zeff_correction
2661 IF (PRESENT(elec_conf)) THEN
2662 IF (.NOT. ASSOCIATED(potential%elec_conf)) THEN
2663 CALL reallocate(potential%elec_conf, 0, SIZE(elec_conf) - 1)
2664 END IF
2665 potential%elec_conf(:) = elec_conf(:)
2666 END IF
2667
2668 END SUBROUTINE set_all_potential
2669
2670! **************************************************************************************************
2671!> \brief Set the attributes of an atomic local potential data set.
2672!> \param potential ...
2673!> \param name ...
2674!> \param alpha ...
2675!> \param cval ...
2676!> \param radius ...
2677!> \date 24.01.2014
2678!> \author JGH
2679!> \version 1.0
2680! **************************************************************************************************
2681 SUBROUTINE set_local_potential(potential, name, alpha, cval, radius)
2682
2683 TYPE(local_potential_type), INTENT(INOUT) :: potential
2684 CHARACTER(LEN=default_string_length), INTENT(IN), &
2685 OPTIONAL :: name
2686 REAL(KIND=dp), DIMENSION(:), OPTIONAL, POINTER :: alpha
2687 REAL(KIND=dp), DIMENSION(:, :), OPTIONAL, POINTER :: cval
2688 REAL(KIND=dp), INTENT(IN), OPTIONAL :: radius
2689
2690 IF (PRESENT(name)) potential%name = name
2691 IF (PRESENT(alpha)) potential%alpha => alpha
2692 IF (PRESENT(cval)) potential%cval => cval
2693 IF (PRESENT(radius)) potential%radius = radius
2694
2695 END SUBROUTINE set_local_potential
2696
2697! **************************************************************************************************
2698!> \brief Set the attributes of an effective charge and inducible point
2699!> dipole potential data set.
2700!> \param potential ...
2701!> \param apol ...
2702!> \param cpol ...
2703!> \param qeff ...
2704!> \param mm_radius ...
2705!> \param qmmm_corr_radius ...
2706!> \param qmmm_radius ...
2707!> \date 05.03.2010
2708!> \author Toon.Verstraelen@gmail.com
2709! **************************************************************************************************
2710 SUBROUTINE set_fist_potential(potential, apol, cpol, qeff, mm_radius, &
2711 qmmm_corr_radius, qmmm_radius)
2712
2713 TYPE(fist_potential_type), INTENT(INOUT) :: potential
2714 REAL(kind=dp), INTENT(IN), OPTIONAL :: apol, cpol, qeff, mm_radius, &
2715 qmmm_corr_radius, qmmm_radius
2716
2717 IF (PRESENT(apol)) potential%apol = apol
2718 IF (PRESENT(cpol)) potential%cpol = cpol
2719 IF (PRESENT(mm_radius)) potential%mm_radius = mm_radius
2720 IF (PRESENT(qeff)) potential%qeff = qeff
2721 IF (PRESENT(qmmm_corr_radius)) potential%qmmm_corr_radius = qmmm_corr_radius
2722 IF (PRESENT(qmmm_radius)) potential%qmmm_radius = qmmm_radius
2723
2724 END SUBROUTINE set_fist_potential
2725
2726! **************************************************************************************************
2727!> \brief Set the attributes of a GTH potential data set.
2728!> \param potential ...
2729!> \param name ...
2730!> \param alpha_core_charge ...
2731!> \param alpha_ppl ...
2732!> \param ccore_charge ...
2733!> \param cerf_ppl ...
2734!> \param core_charge_radius ...
2735!> \param ppl_radius ...
2736!> \param ppnl_radius ...
2737!> \param lppnl ...
2738!> \param lprj_ppnl_max ...
2739!> \param nexp_ppl ...
2740!> \param nppnl ...
2741!> \param nprj_ppnl_max ...
2742!> \param z ...
2743!> \param zeff ...
2744!> \param zeff_correction ...
2745!> \param alpha_ppnl ...
2746!> \param cexp_ppl ...
2747!> \param elec_conf ...
2748!> \param nprj_ppnl ...
2749!> \param cprj ...
2750!> \param cprj_ppnl ...
2751!> \param vprj_ppnl ...
2752!> \param wprj_ppnl ...
2753!> \param hprj_ppnl ...
2754!> \param kprj_ppnl ...
2755!> \date 11.01.2002
2756!> \author MK
2757!> \version 1.0
2758! **************************************************************************************************
2759 SUBROUTINE set_gth_potential(potential, name, alpha_core_charge, alpha_ppl, &
2760 ccore_charge, cerf_ppl, core_charge_radius, &
2761 ppl_radius, ppnl_radius, lppnl, lprj_ppnl_max, &
2762 nexp_ppl, nppnl, nprj_ppnl_max, z, zeff, zeff_correction, &
2763 alpha_ppnl, cexp_ppl, elec_conf, nprj_ppnl, cprj, cprj_ppnl, &
2764 vprj_ppnl, wprj_ppnl, hprj_ppnl, kprj_ppnl)
2765
2766 TYPE(gth_potential_type), INTENT(INOUT) :: potential
2767 CHARACTER(LEN=default_string_length), INTENT(IN), &
2768 OPTIONAL :: name
2769 REAL(kind=dp), INTENT(IN), OPTIONAL :: alpha_core_charge, alpha_ppl, &
2770 ccore_charge, cerf_ppl, &
2771 core_charge_radius, ppl_radius, &
2772 ppnl_radius
2773 INTEGER, INTENT(IN), OPTIONAL :: lppnl, lprj_ppnl_max, nexp_ppl, nppnl, &
2774 nprj_ppnl_max, z
2775 REAL(kind=dp), INTENT(IN), OPTIONAL :: zeff, zeff_correction
2776 REAL(kind=dp), DIMENSION(:), OPTIONAL, POINTER :: alpha_ppnl, cexp_ppl
2777 INTEGER, DIMENSION(:), OPTIONAL, POINTER :: elec_conf, nprj_ppnl
2778 REAL(kind=dp), DIMENSION(:, :), OPTIONAL, POINTER :: cprj, cprj_ppnl, vprj_ppnl, wprj_ppnl
2779 REAL(kind=dp), DIMENSION(:, :, :), OPTIONAL, &
2780 POINTER :: hprj_ppnl, kprj_ppnl
2781
2782 IF (PRESENT(name)) potential%name = name
2783 IF (PRESENT(alpha_core_charge)) THEN
2784 potential%alpha_core_charge = alpha_core_charge
2785 END IF
2786 IF (PRESENT(alpha_ppl)) potential%alpha_ppl = alpha_ppl
2787 IF (PRESENT(ccore_charge)) potential%ccore_charge = ccore_charge
2788 IF (PRESENT(cerf_ppl)) potential%cerf_ppl = cerf_ppl
2789 IF (PRESENT(core_charge_radius)) THEN
2790 potential%core_charge_radius = core_charge_radius
2791 END IF
2792 IF (PRESENT(ppl_radius)) potential%ppl_radius = ppl_radius
2793 IF (PRESENT(ppnl_radius)) potential%ppnl_radius = ppnl_radius
2794 IF (PRESENT(lppnl)) potential%lppnl = lppnl
2795 IF (PRESENT(lprj_ppnl_max)) potential%lprj_ppnl_max = lprj_ppnl_max
2796 IF (PRESENT(nexp_ppl)) potential%nexp_ppl = nexp_ppl
2797 IF (PRESENT(nppnl)) potential%nppnl = nppnl
2798 IF (PRESENT(nprj_ppnl_max)) potential%nprj_ppnl_max = nprj_ppnl_max
2799 IF (PRESENT(z)) potential%z = z
2800 IF (PRESENT(zeff)) potential%zeff = zeff
2801 IF (PRESENT(zeff_correction)) potential%zeff_correction = zeff_correction
2802 IF (PRESENT(alpha_ppnl)) potential%alpha_ppnl => alpha_ppnl
2803 IF (PRESENT(cexp_ppl)) potential%cexp_ppl => cexp_ppl
2804 IF (PRESENT(elec_conf)) THEN
2805 IF (ASSOCIATED(potential%elec_conf)) THEN
2806 DEALLOCATE (potential%elec_conf)
2807 END IF
2808 ALLOCATE (potential%elec_conf(0:SIZE(elec_conf) - 1))
2809 potential%elec_conf(:) = elec_conf(:)
2810 END IF
2811 IF (PRESENT(nprj_ppnl)) potential%nprj_ppnl => nprj_ppnl
2812 IF (PRESENT(cprj)) potential%cprj => cprj
2813 IF (PRESENT(cprj_ppnl)) potential%cprj_ppnl => cprj_ppnl
2814 IF (PRESENT(hprj_ppnl)) potential%hprj_ppnl => hprj_ppnl
2815 IF (PRESENT(kprj_ppnl)) potential%kprj_ppnl => kprj_ppnl
2816 IF (PRESENT(vprj_ppnl)) potential%vprj_ppnl => vprj_ppnl
2817 IF (PRESENT(wprj_ppnl)) potential%wprj_ppnl => wprj_ppnl
2818
2819 END SUBROUTINE set_gth_potential
2820
2821! **************************************************************************************************
2822!> \brief ...
2823!> \param potential ...
2824!> \param name ...
2825!> \param description ...
2826!> \param aliases ...
2827!> \param elec_conf ...
2828!> \param z ...
2829!> \param zeff ...
2830!> \param zeff_correction ...
2831!> \param alpha_core_charge ...
2832!> \param ccore_charge ...
2833!> \param core_charge_radius ...
2834!> \param ppl_radius ...
2835!> \param ppnl_radius ...
2836!> \param ecp_local ...
2837!> \param n_local ...
2838!> \param a_local ...
2839!> \param c_local ...
2840!> \param nloc ...
2841!> \param nrloc ...
2842!> \param aloc ...
2843!> \param bloc ...
2844!> \param ecp_semi_local ...
2845!> \param sl_lmax ...
2846!> \param npot ...
2847!> \param nrpot ...
2848!> \param apot ...
2849!> \param bpot ...
2850!> \param n_nonlocal ...
2851!> \param nppnl ...
2852!> \param lmax ...
2853!> \param is_nonlocal ...
2854!> \param a_nonlocal ...
2855!> \param h_nonlocal ...
2856!> \param c_nonlocal ...
2857!> \param has_nlcc ...
2858!> \param n_nlcc ...
2859!> \param a_nlcc ...
2860!> \param c_nlcc ...
2861! **************************************************************************************************
2862 SUBROUTINE set_sgp_potential(potential, name, description, aliases, elec_conf, &
2863 z, zeff, zeff_correction, alpha_core_charge, &
2864 ccore_charge, core_charge_radius, &
2865 ppl_radius, ppnl_radius, &
2866 ecp_local, n_local, a_local, c_local, &
2867 nloc, nrloc, aloc, bloc, &
2868 ecp_semi_local, sl_lmax, npot, nrpot, apot, bpot, &
2869 n_nonlocal, nppnl, lmax, is_nonlocal, a_nonlocal, h_nonlocal, c_nonlocal, &
2870 has_nlcc, n_nlcc, a_nlcc, c_nlcc)
2871
2872 TYPE(sgp_potential_type), INTENT(INOUT) :: potential
2873 CHARACTER(LEN=default_string_length), INTENT(IN), &
2874 OPTIONAL :: name
2875 CHARACTER(LEN=default_string_length), &
2876 DIMENSION(4), INTENT(IN), OPTIONAL :: description
2877 CHARACTER(LEN=default_string_length), INTENT(IN), &
2878 OPTIONAL :: aliases
2879 INTEGER, DIMENSION(:), OPTIONAL, POINTER :: elec_conf
2880 INTEGER, INTENT(IN), OPTIONAL :: z
2881 REAL(kind=dp), INTENT(IN), OPTIONAL :: zeff, zeff_correction, &
2882 alpha_core_charge, ccore_charge, &
2883 core_charge_radius, ppl_radius, &
2884 ppnl_radius
2885 LOGICAL, INTENT(IN), OPTIONAL :: ecp_local
2886 INTEGER, INTENT(IN), OPTIONAL :: n_local
2887 REAL(kind=dp), DIMENSION(:), OPTIONAL, POINTER :: a_local, c_local
2888 INTEGER, INTENT(IN), OPTIONAL :: nloc
2889 INTEGER, DIMENSION(1:10), INTENT(IN), OPTIONAL :: nrloc
2890 REAL(dp), DIMENSION(1:10), INTENT(IN), OPTIONAL :: aloc, bloc
2891 LOGICAL, INTENT(IN), OPTIONAL :: ecp_semi_local
2892 INTEGER, INTENT(IN), OPTIONAL :: sl_lmax
2893 INTEGER, DIMENSION(0:10), OPTIONAL :: npot
2894 INTEGER, DIMENSION(1:15, 0:10), OPTIONAL :: nrpot
2895 REAL(dp), DIMENSION(1:15, 0:10), OPTIONAL :: apot, bpot
2896 INTEGER, INTENT(IN), OPTIONAL :: n_nonlocal, nppnl, lmax
2897 LOGICAL, DIMENSION(0:5), INTENT(IN), OPTIONAL :: is_nonlocal
2898 REAL(KIND=dp), DIMENSION(:), OPTIONAL, POINTER :: a_nonlocal
2899 REAL(KIND=dp), DIMENSION(:, :), OPTIONAL, POINTER :: h_nonlocal
2900 REAL(KIND=dp), DIMENSION(:, :, :), OPTIONAL, &
2901 POINTER :: c_nonlocal
2902 LOGICAL, INTENT(IN), OPTIONAL :: has_nlcc
2903 INTEGER, INTENT(IN), OPTIONAL :: n_nlcc
2904 REAL(KIND=dp), DIMENSION(:), OPTIONAL, POINTER :: a_nlcc, c_nlcc
2905
2906 IF (PRESENT(name)) potential%name = name
2907 IF (PRESENT(aliases)) potential%aliases = aliases
2908 IF (PRESENT(description)) potential%description = description
2909
2910 IF (PRESENT(elec_conf)) THEN
2911 IF (ASSOCIATED(potential%elec_conf)) THEN
2912 DEALLOCATE (potential%elec_conf)
2913 END IF
2914 ALLOCATE (potential%elec_conf(0:SIZE(elec_conf) - 1))
2915 potential%elec_conf(:) = elec_conf(:)
2916 END IF
2917
2918 IF (PRESENT(z)) potential%z = z
2919 IF (PRESENT(zeff)) potential%zeff = zeff
2920 IF (PRESENT(zeff_correction)) potential%zeff_correction = zeff_correction
2921 IF (PRESENT(alpha_core_charge)) potential%alpha_core_charge = alpha_core_charge
2922 IF (PRESENT(ccore_charge)) potential%ccore_charge = ccore_charge
2923 IF (PRESENT(core_charge_radius)) potential%core_charge_radius = core_charge_radius
2924
2925 IF (PRESENT(ppl_radius)) potential%ppl_radius = ppl_radius
2926 IF (PRESENT(ppnl_radius)) potential%ppnl_radius = ppnl_radius
2927
2928 IF (PRESENT(ecp_local)) potential%ecp_local = ecp_local
2929 IF (PRESENT(n_local)) potential%n_local = n_local
2930 IF (PRESENT(a_local)) potential%a_local => a_local
2931 IF (PRESENT(c_local)) potential%c_local => c_local
2932
2933 IF (PRESENT(nloc)) potential%nloc = nloc
2934 IF (PRESENT(nrloc)) potential%nrloc = nrloc
2935 IF (PRESENT(aloc)) potential%aloc = aloc
2936 IF (PRESENT(bloc)) potential%bloc = bloc
2937
2938 IF (PRESENT(ecp_semi_local)) potential%ecp_semi_local = ecp_semi_local
2939 IF (PRESENT(sl_lmax)) potential%sl_lmax = sl_lmax
2940 IF (PRESENT(npot)) potential%npot = npot
2941 IF (PRESENT(nrpot)) potential%nrpot = nrpot
2942 IF (PRESENT(apot)) potential%apot = apot
2943 IF (PRESENT(bpot)) potential%bpot = bpot
2944
2945 IF (PRESENT(n_nonlocal)) potential%n_nonlocal = n_nonlocal
2946 IF (PRESENT(nppnl)) potential%nppnl = nppnl
2947 IF (PRESENT(lmax)) potential%lmax = lmax
2948 IF (PRESENT(is_nonlocal)) potential%is_nonlocal(:) = is_nonlocal(:)
2949 IF (PRESENT(a_nonlocal)) potential%a_nonlocal => a_nonlocal
2950 IF (PRESENT(c_nonlocal)) potential%c_nonlocal => c_nonlocal
2951 IF (PRESENT(h_nonlocal)) potential%h_nonlocal => h_nonlocal
2952
2953 IF (PRESENT(has_nlcc)) potential%has_nlcc = has_nlcc
2954 IF (PRESENT(n_nlcc)) potential%n_nlcc = n_nlcc
2955 IF (PRESENT(a_nlcc)) potential%a_nlcc => a_nlcc
2956 IF (PRESENT(c_nlcc)) potential%c_nlcc => c_nlcc
2957
2958 END SUBROUTINE set_sgp_potential
2959
2960! **************************************************************************************************
2961!> \brief Write an atomic all-electron potential data set to the output unit
2962!> \param potential ...
2963!> \param output_unit ...
2964!> \par History
2965!> - Creation (09.02.2002, MK)
2966! **************************************************************************************************
2967 SUBROUTINE write_all_potential(potential, output_unit)
2968
2969 TYPE(all_potential_type), INTENT(IN) :: potential
2970 INTEGER, INTENT(in) :: output_unit
2971
2972 CHARACTER(LEN=20) :: string
2973
2974 IF (output_unit > 0) THEN
2975 WRITE (unit=output_unit, fmt="(/,T6,A,T41,A40,/)") &
2976 "AE Potential information for", adjustr(trim(potential%name))
2977 WRITE (unit=output_unit, fmt="(T8,A,T41,A40)") &
2978 "Description: ", trim(potential%description(1)), &
2979 " ", trim(potential%description(2))
2980 WRITE (unit=output_unit, fmt="(/,T8,A,T69,F12.6)") &
2981 "Gaussian exponent of the core charge distribution: ", &
2982 potential%alpha_core_charge
2983 WRITE (unit=string, fmt="(5I4)") potential%elec_conf
2984 WRITE (unit=output_unit, fmt="(T8,A,T61,A20)") &
2985 "Electronic configuration (s p d ...):", &
2986 adjustr(trim(string))
2987 END IF
2988
2989 END SUBROUTINE write_all_potential
2990
2991! **************************************************************************************************
2992!> \brief Write an atomic local potential data set to the output unit
2993!> \param potential ...
2994!> \param output_unit ...
2995!> \par History
2996!> - Creation (24.01.2014, JGH)
2997! **************************************************************************************************
2998 SUBROUTINE write_local_potential(potential, output_unit)
2999
3000 TYPE(local_potential_type), INTENT(IN) :: potential
3001 INTEGER, INTENT(in) :: output_unit
3002
3003 INTEGER :: igau, ipol
3004
3005 IF (output_unit > 0) THEN
3006 WRITE (unit=output_unit, fmt="(/,T6,A,T41,A40)") &
3007 "Local Potential information for", adjustr(trim(potential%name))
3008 WRITE (unit=output_unit, fmt="(T8,A,T41,A40)") &
3009 "Description: ", trim(potential%description(1))
3010 DO igau = 1, potential%ngau
3011 WRITE (unit=output_unit, fmt="(T8,A,F12.6,T50,A,4(T68,I2,F10.4))") &
3012 "Exponent: ", potential%alpha(igau), &
3013 "Coefficients: ", (2*ipol - 2, potential%cval(igau, ipol), ipol=1, potential%npol)
3014 END DO
3015 END IF
3016
3017 END SUBROUTINE write_local_potential
3018
3019! **************************************************************************************************
3020!> \brief Write an atomic GTH potential data set to the output unit
3021!> \param potential ...
3022!> \param output_unit ...
3023!> \par History
3024!> - Creation (09.02.2002, MK)
3025! **************************************************************************************************
3026 SUBROUTINE write_gth_potential(potential, output_unit)
3027
3028 TYPE(gth_potential_type), INTENT(IN) :: potential
3029 INTEGER, INTENT(in) :: output_unit
3030
3031 CHARACTER(LEN=20) :: string
3032 INTEGER :: i, j, l
3033 REAL(KIND=dp) :: r
3034
3035 IF (output_unit > 0) THEN
3036 WRITE (unit=output_unit, fmt="(/,T6,A,T41,A40,/)") &
3037 "GTH Potential information for", adjustr(trim(potential%name))
3038 WRITE (unit=output_unit, fmt="(T8,A,T41,A40)") &
3039 "Description: ", adjustr(trim(potential%description(1))), &
3040 " ", adjustr(trim(potential%description(2))), &
3041 " ", adjustr(trim(potential%description(3))), &
3042 " ", adjustr(trim(potential%description(4)))
3043 WRITE (unit=output_unit, fmt="(/,T8,A,T69,F12.6)") &
3044 "Gaussian exponent of the core charge distribution: ", &
3045 potential%alpha_core_charge
3046 WRITE (unit=string, fmt="(5I4)") potential%elec_conf
3047 WRITE (unit=output_unit, fmt="(T8,A,T61,A20)") &
3048 "Electronic configuration (s p d ...):", &
3049 adjustr(trim(string))
3050
3051 r = 1.0_dp/sqrt(2.0_dp*potential%alpha_ppl)
3052
3053 WRITE (unit=output_unit, fmt="(/,T8,A,/,/,T27,A,/,T21,5F12.6)") &
3054 "Parameters of the local part of the GTH pseudopotential:", &
3055 "rloc C1 C2 C3 C4", &
3056 r, (potential%cexp_ppl(i)*r**(2*(i - 1)), i=1, potential%nexp_ppl)
3057
3058 IF (potential%lppnl > -1) THEN
3059 IF (potential%soc) THEN
3060 WRITE (unit=output_unit, fmt="(/,T8,A,/,/,(T20,A))") &
3061 "Parameters of the non-local part of the GTH (SOC) pseudopotential:", &
3062 "l r(l) h(i,j,l)", &
3063 " k(i,j,l)"
3064 ELSE
3065 WRITE (unit=output_unit, fmt="(/,T8,A,/,/,T20,A,/)") &
3066 "Parameters of the non-local part of the GTH pseudopotential:", &
3067 "l r(l) h(i,j,l)"
3068 END IF
3069 DO l = 0, potential%lppnl
3070 r = sqrt(0.5_dp/potential%alpha_ppnl(l))
3071 WRITE (unit=output_unit, fmt="(T19,I2,5F12.6)") &
3072 l, r, (potential%hprj_ppnl(1, j, l), j=1, potential%nprj_ppnl(l))
3073 DO i = 2, potential%nprj_ppnl(l)
3074 WRITE (unit=output_unit, fmt="(T33,4F12.6)") &
3075 (potential%hprj_ppnl(i, j, l), j=1, potential%nprj_ppnl(l))
3076 END DO
3077 IF (potential%soc .AND. (l > 0)) THEN
3078 DO i = 1, potential%nprj_ppnl(l)
3079 WRITE (unit=output_unit, fmt="(T33,4F12.6)") &
3080 (potential%kprj_ppnl(i, j, l), j=1, potential%nprj_ppnl(l))
3081 END DO
3082 END IF
3083 END DO
3084 END IF
3085 END IF
3086
3087 END SUBROUTINE write_gth_potential
3088
3089! **************************************************************************************************
3090!> \brief ...
3091!> \param potential ...
3092!> \param output_unit ...
3093! **************************************************************************************************
3094 SUBROUTINE write_sgp_potential(potential, output_unit)
3095
3096 TYPE(sgp_potential_type), INTENT(IN) :: potential
3097 INTEGER, INTENT(in) :: output_unit
3098
3099 CHARACTER(LEN=40) :: string
3100 INTEGER :: i, l
3101 CHARACTER(LEN=1), DIMENSION(0:10), PARAMETER :: &
3102 slqval = ["s", "p", "d", "f", "g", "h", "j", "k", "l", "m", "n"]
3103
3104 IF (output_unit > 0) THEN
3105 WRITE (unit=output_unit, fmt="(/,T6,A,T41,A40,/)") &
3106 "SGP Potential information for", adjustr(trim(potential%name))
3107 WRITE (unit=output_unit, fmt="(T8,A,T25,A56)") &
3108 "Description: ", adjustr(trim(potential%description(1))), &
3109 " ", adjustr(trim(potential%description(2))), &
3110 " ", adjustr(trim(potential%description(3))), &
3111 " ", adjustr(trim(potential%description(4)))
3112 WRITE (unit=output_unit, fmt="(/,T8,A,T69,F12.6)") &
3113 "Gaussian exponent of the core charge distribution: ", &
3114 potential%alpha_core_charge
3115 WRITE (unit=string, fmt="(10I4)") potential%elec_conf
3116 WRITE (unit=output_unit, fmt="(T8,A,T61,A20)") &
3117 "Electronic configuration (s p d ...):", &
3118 adjustr(trim(string))
3119 IF (potential%ecp_local) THEN
3120 IF (potential%nloc > 0) THEN
3121 WRITE (unit=output_unit, fmt="(/,T8,'Local pseudopotential')")
3122 WRITE (unit=output_unit, fmt="(T20,'r**(n-2)',T50,'Coefficient',T73,'Exponent')")
3123 DO i = 1, potential%nloc
3124 WRITE (unit=output_unit, fmt="(T20,I5,T47,F14.8,T69,F12.6)") &
3125 potential%nrloc(i), potential%aloc(i), potential%bloc(i)
3126 END DO
3127 END IF
3128 ELSE
3129 IF (ALLOCATED(potential%upf_data)) THEN
3130 WRITE (unit=output_unit, fmt="(/,T8,A)") 'Local UPF potential: original radial table'
3131 WRITE (unit=output_unit, fmt="(T8,A)") 'Gaussian core electrostatics and direct short-range quadrature'
3132 ELSE IF (potential%n_local > 0) THEN
3133 WRITE (unit=output_unit, fmt="(/,T8,'Local pseudopotential')")
3134 WRITE (unit=output_unit, fmt="(T8,A,10(T21,6F10.4,/))") &
3135 'Exponents:', potential%a_local(1:potential%n_local)
3136 WRITE (unit=output_unit, fmt="(T8,A,10(T21,6F10.4,/))") &
3137 'Coefficients:', potential%c_local(1:potential%n_local)
3138 END IF
3139 END IF
3140 IF (potential%ecp_semi_local) THEN
3141 WRITE (unit=output_unit, fmt="(/,T8,'Semi-local pseudopotential')")
3142 DO l = 0, potential%sl_lmax
3143 WRITE (unit=output_unit, fmt="(T8,A,A)") 'l-value: ', slqval(l)
3144 DO i = 1, potential%npot(l)
3145 WRITE (unit=output_unit, fmt="(T21,I5,2F20.8)") &
3146 potential%nrpot(i, l), potential%bpot(i, l), potential%apot(i, l)
3147 END DO
3148 END DO
3149 END IF
3150 ! nonlocal PP
3151 IF (ALLOCATED(potential%upf_data)) THEN
3152 WRITE (unit=output_unit, fmt="(/,T8,A)") 'Nonlocal UPF potential: original radial projectors'
3153 WRITE (unit=output_unit, fmt="(T8,A,T71,I10)") 'Total number of projectors:', potential%nppnl
3154 WRITE (unit=output_unit, fmt="(T8,A)") 'Analytic angular integration and radial mesh quadrature'
3155 ELSE IF (potential%n_nonlocal > 0) THEN
3156 WRITE (unit=output_unit, fmt="(/,T8,'Nonlocal pseudopotential')")
3157 WRITE (unit=output_unit, fmt="(T8,A,T71,I10)") 'Total number of projectors:', potential%nppnl
3158 WRITE (unit=output_unit, fmt="(T8,A,10(T21,6F10.4,/))") &
3159 'Exponents:', potential%a_nonlocal(1:potential%n_nonlocal)
3160 DO l = 0, potential%lmax
3161 WRITE (unit=output_unit, fmt="(T8,'Coupling for l=',I4)") l
3162 WRITE (unit=output_unit, fmt="(10(T21,6F10.4,/))") &
3163 potential%h_nonlocal(1:potential%n_nonlocal, l)
3164 END DO
3165 END IF
3166 !
3167 IF (potential%has_nlcc) THEN
3168 WRITE (unit=output_unit, fmt="(/,T8,'Nonlinear Core Correction')")
3169 WRITE (unit=output_unit, fmt="(T8,A,10(T21,6F10.4,/))") &
3170 'Exponents:', potential%a_nlcc(1:potential%n_nlcc)
3171 WRITE (unit=output_unit, fmt="(T8,A,10(T21,6F10.4,/))") &
3172 'Coefficients:', potential%c_nlcc(1:potential%n_nlcc)
3173 END IF
3174 END IF
3175
3176 END SUBROUTINE write_sgp_potential
3177
3178! **************************************************************************************************
3179!> \brief Copy an all_potential_type to a new, unallocated variable
3180!> \param pot_in the input potential to copy
3181!> \param pot_out the newly copied and allocated potential
3182!> \par History
3183!> - Creation (12.2019, A. Bussy)
3184! **************************************************************************************************
3185 SUBROUTINE copy_all_potential(pot_in, pot_out)
3186
3187 TYPE(all_potential_type), INTENT(IN) :: pot_in
3188 TYPE(all_potential_type), INTENT(INOUT), POINTER :: pot_out
3189
3190 CALL allocate_all_potential(pot_out)
3191
3192 pot_out%name = pot_in%name
3193 pot_out%alpha_core_charge = pot_in%alpha_core_charge
3194 pot_out%ccore_charge = pot_in%ccore_charge
3195 pot_out%core_charge_radius = pot_in%core_charge_radius
3196 pot_out%zeff = pot_in%zeff
3197 pot_out%zeff_correction = pot_in%zeff_correction
3198 pot_out%z = pot_in%z
3199
3200 IF (ASSOCIATED(pot_in%elec_conf)) THEN
3201 ALLOCATE (pot_out%elec_conf(lbound(pot_in%elec_conf, 1):ubound(pot_in%elec_conf, 1)))
3202 pot_out%elec_conf(:) = pot_in%elec_conf(:)
3203 END IF
3204
3205 END SUBROUTINE copy_all_potential
3206
3207! **************************************************************************************************
3208!> \brief Copy a gth_potential_type to a new, unallocated variable
3209!> \param pot_in the input potential to copy
3210!> \param pot_out the newly copied and allocated potential
3211!> \par History
3212!> - Creation (12.2019, A. Bussy)
3213! **************************************************************************************************
3214 SUBROUTINE copy_gth_potential(pot_in, pot_out)
3215
3216 TYPE(gth_potential_type), INTENT(IN) :: pot_in
3217 TYPE(gth_potential_type), INTENT(INOUT), POINTER :: pot_out
3218
3219 CALL allocate_gth_potential(pot_out)
3220
3221 pot_out%name = pot_in%name
3222 pot_out%aliases = pot_in%aliases
3223 pot_out%alpha_core_charge = pot_in%alpha_core_charge
3224 pot_out%alpha_ppl = pot_in%alpha_ppl
3225 pot_out%ccore_charge = pot_in%ccore_charge
3226 pot_out%cerf_ppl = pot_in%cerf_ppl
3227 pot_out%zeff = pot_in%zeff
3228 pot_out%core_charge_radius = pot_in%core_charge_radius
3229 pot_out%ppl_radius = pot_in%ppl_radius
3230 pot_out%ppnl_radius = pot_in%ppnl_radius
3231 pot_out%zeff_correction = pot_in%zeff_correction
3232 pot_out%lppnl = pot_in%lppnl
3233 pot_out%lprj_ppnl_max = pot_in%lprj_ppnl_max
3234 pot_out%nexp_ppl = pot_in%nexp_ppl
3235 pot_out%nppnl = pot_in%nppnl
3236 pot_out%nprj_ppnl_max = pot_in%nprj_ppnl_max
3237 pot_out%z = pot_in%z
3238 pot_out%nlcc = pot_in%nlcc
3239 pot_out%nexp_nlcc = pot_in%nexp_nlcc
3240 pot_out%lsdpot = pot_in%lsdpot
3241 pot_out%nexp_lsd = pot_in%nexp_lsd
3242 pot_out%lpotextended = pot_in%lpotextended
3243 pot_out%nexp_lpot = pot_in%nexp_lpot
3244
3245 IF (ASSOCIATED(pot_in%alpha_ppnl)) THEN
3246 ALLOCATE (pot_out%alpha_ppnl(lbound(pot_in%alpha_ppnl, 1):ubound(pot_in%alpha_ppnl, 1)))
3247 pot_out%alpha_ppnl(:) = pot_in%alpha_ppnl(:)
3248 END IF
3249 IF (ASSOCIATED(pot_in%cexp_ppl)) THEN
3250 ALLOCATE (pot_out%cexp_ppl(lbound(pot_in%cexp_ppl, 1):ubound(pot_in%cexp_ppl, 1)))
3251 pot_out%cexp_ppl(:) = pot_in%cexp_ppl(:)
3252 END IF
3253 IF (ASSOCIATED(pot_in%elec_conf)) THEN
3254 ALLOCATE (pot_out%elec_conf(lbound(pot_in%elec_conf, 1):ubound(pot_in%elec_conf, 1)))
3255 pot_out%elec_conf(:) = pot_in%elec_conf(:)
3256 END IF
3257 IF (ASSOCIATED(pot_in%nprj_ppnl)) THEN
3258 ALLOCATE (pot_out%nprj_ppnl(lbound(pot_in%nprj_ppnl, 1):ubound(pot_in%nprj_ppnl, 1)))
3259 pot_out%nprj_ppnl(:) = pot_in%nprj_ppnl(:)
3260 END IF
3261 IF (ASSOCIATED(pot_in%cprj)) THEN
3262 ALLOCATE (pot_out%cprj(lbound(pot_in%cprj, 1):ubound(pot_in%cprj, 1), &
3263 lbound(pot_in%cprj, 2):ubound(pot_in%cprj, 2)))
3264 pot_out%cprj(:, :) = pot_in%cprj(:, :)
3265 END IF
3266 IF (ASSOCIATED(pot_in%cprj_ppnl)) THEN
3267 ALLOCATE (pot_out%cprj_ppnl(lbound(pot_in%cprj_ppnl, 1):ubound(pot_in%cprj_ppnl, 1), &
3268 lbound(pot_in%cprj_ppnl, 2):ubound(pot_in%cprj_ppnl, 2)))
3269 pot_out%cprj_ppnl(:, :) = pot_in%cprj_ppnl(:, :)
3270 END IF
3271 IF (ASSOCIATED(pot_in%hprj_ppnl)) THEN
3272 ALLOCATE (pot_out%hprj_ppnl(lbound(pot_in%hprj_ppnl, 1):ubound(pot_in%hprj_ppnl, 1), &
3273 lbound(pot_in%hprj_ppnl, 2):ubound(pot_in%hprj_ppnl, 2), &
3274 lbound(pot_in%hprj_ppnl, 3):ubound(pot_in%hprj_ppnl, 3)))
3275 pot_out%hprj_ppnl(:, :, :) = pot_in%hprj_ppnl(:, :, :)
3276 END IF
3277 IF (ASSOCIATED(pot_in%kprj_ppnl)) THEN
3278 ALLOCATE (pot_out%kprj_ppnl(lbound(pot_in%kprj_ppnl, 1):ubound(pot_in%kprj_ppnl, 1), &
3279 lbound(pot_in%kprj_ppnl, 2):ubound(pot_in%kprj_ppnl, 2), &
3280 lbound(pot_in%kprj_ppnl, 3):ubound(pot_in%kprj_ppnl, 3)))
3281 pot_out%kprj_ppnl(:, :, :) = pot_in%kprj_ppnl(:, :, :)
3282 END IF
3283 IF (ASSOCIATED(pot_in%vprj_ppnl)) THEN
3284 ALLOCATE (pot_out%vprj_ppnl(lbound(pot_in%vprj_ppnl, 1):ubound(pot_in%vprj_ppnl, 1), &
3285 lbound(pot_in%vprj_ppnl, 2):ubound(pot_in%vprj_ppnl, 2)))
3286 pot_out%vprj_ppnl(:, :) = pot_in%vprj_ppnl(:, :)
3287 END IF
3288 IF (ASSOCIATED(pot_in%wprj_ppnl)) THEN
3289 ALLOCATE (pot_out%wprj_ppnl(lbound(pot_in%wprj_ppnl, 1):ubound(pot_in%wprj_ppnl, 1), &
3290 lbound(pot_in%wprj_ppnl, 2):ubound(pot_in%wprj_ppnl, 2)))
3291 pot_out%wprj_ppnl(:, :) = pot_in%wprj_ppnl(:, :)
3292 END IF
3293 IF (ASSOCIATED(pot_in%alpha_nlcc)) THEN
3294 ALLOCATE (pot_out%alpha_nlcc(lbound(pot_in%alpha_nlcc, 1):ubound(pot_in%alpha_nlcc, 1)))
3295 pot_out%alpha_nlcc(:) = pot_in%alpha_nlcc(:)
3296 END IF
3297 IF (ASSOCIATED(pot_in%nct_nlcc)) THEN
3298 ALLOCATE (pot_out%nct_nlcc(lbound(pot_in%nct_nlcc, 1):ubound(pot_in%nct_nlcc, 1)))
3299 pot_out%nct_nlcc(:) = pot_in%nct_nlcc(:)
3300 END IF
3301 IF (ASSOCIATED(pot_in%cval_nlcc)) THEN
3302 ALLOCATE (pot_out%cval_nlcc(lbound(pot_in%cval_nlcc, 1):ubound(pot_in%cval_nlcc, 1), &
3303 lbound(pot_in%cval_nlcc, 2):ubound(pot_in%cval_nlcc, 2)))
3304 pot_out%cval_nlcc(:, :) = pot_in%cval_nlcc(:, :)
3305 END IF
3306 IF (ASSOCIATED(pot_in%alpha_lsd)) THEN
3307 ALLOCATE (pot_out%alpha_lsd(lbound(pot_in%alpha_lsd, 1):ubound(pot_in%alpha_lsd, 1)))
3308 pot_out%alpha_lsd(:) = pot_in%alpha_lsd(:)
3309 END IF
3310 IF (ASSOCIATED(pot_in%nct_lsd)) THEN
3311 ALLOCATE (pot_out%nct_lsd(lbound(pot_in%nct_lsd, 1):ubound(pot_in%nct_lsd, 1)))
3312 pot_out%nct_lsd(:) = pot_in%nct_lsd(:)
3313 END IF
3314 IF (ASSOCIATED(pot_in%cval_lsd)) THEN
3315 ALLOCATE (pot_out%cval_lsd(lbound(pot_in%cval_lsd, 1):ubound(pot_in%cval_lsd, 1), &
3316 lbound(pot_in%cval_lsd, 2):ubound(pot_in%cval_lsd, 2)))
3317 pot_out%cval_lsd(:, :) = pot_in%cval_lsd(:, :)
3318 END IF
3319 IF (ASSOCIATED(pot_in%alpha_lpot)) THEN
3320 ALLOCATE (pot_out%alpha_lpot(lbound(pot_in%alpha_lpot, 1):ubound(pot_in%alpha_lpot, 1)))
3321 pot_out%alpha_lpot(:) = pot_in%alpha_lpot(:)
3322 END IF
3323 IF (ASSOCIATED(pot_in%nct_lpot)) THEN
3324 ALLOCATE (pot_out%nct_lpot(lbound(pot_in%nct_lpot, 1):ubound(pot_in%nct_lpot, 1)))
3325 pot_out%nct_lpot(:) = pot_in%nct_lpot(:)
3326 END IF
3327 IF (ASSOCIATED(pot_in%cval_lpot)) THEN
3328 ALLOCATE (pot_out%cval_lpot(lbound(pot_in%cval_lpot, 1):ubound(pot_in%cval_lpot, 1), &
3329 lbound(pot_in%cval_lpot, 2):ubound(pot_in%cval_lpot, 2)))
3330 pot_out%cval_lpot(:, :) = pot_in%cval_lpot(:, :)
3331 END IF
3332
3333 END SUBROUTINE copy_gth_potential
3334
3335! **************************************************************************************************
3336!> \brief Copy a sgp_potential_type to a new, unallocated variable
3337!> \param pot_in the input potential to copy
3338!> \param pot_out the newly copied and allocated potential
3339!> \par History
3340!> - Creation (12.2019, A. Bussy)
3341! **************************************************************************************************
3342 SUBROUTINE copy_sgp_potential(pot_in, pot_out)
3343
3344 TYPE(sgp_potential_type), INTENT(IN) :: pot_in
3345 TYPE(sgp_potential_type), INTENT(INOUT), POINTER :: pot_out
3346
3347 CALL allocate_sgp_potential(pot_out)
3348
3349 pot_out%name = pot_in%name
3350 pot_out%aliases = pot_in%aliases
3351 pot_out%z = pot_in%z
3352 pot_out%zeff = pot_in%zeff
3353 pot_out%zeff_correction = pot_in%zeff_correction
3354 pot_out%alpha_core_charge = pot_in%alpha_core_charge
3355 pot_out%ccore_charge = pot_in%ccore_charge
3356 pot_out%core_charge_radius = pot_in%core_charge_radius
3357 pot_out%ppl_radius = pot_in%ppl_radius
3358 pot_out%ppnl_radius = pot_in%ppnl_radius
3359 pot_out%ecp_local = pot_in%ecp_local
3360 pot_out%n_local = pot_in%n_local
3361 pot_out%nloc = pot_in%nloc
3362 pot_out%nrloc = pot_in%nrloc
3363 pot_out%aloc = pot_in%aloc
3364 pot_out%bloc = pot_in%bloc
3365 pot_out%ecp_semi_local = pot_in%ecp_semi_local
3366 pot_out%sl_lmax = pot_in%sl_lmax
3367 pot_out%npot = pot_in%npot
3368 pot_out%nrpot = pot_in%nrpot
3369 pot_out%apot = pot_in%apot
3370 pot_out%bpot = pot_in%bpot
3371 pot_out%n_nonlocal = pot_in%n_nonlocal
3372 pot_out%nppnl = pot_in%nppnl
3373 pot_out%lmax = pot_in%lmax
3374 pot_out%is_nonlocal = pot_in%is_nonlocal
3375 pot_out%has_nlcc = pot_in%has_nlcc
3376 pot_out%n_nlcc = pot_in%n_nlcc
3377 IF (ALLOCATED(pot_in%upf_data)) THEN
3378 pot_out%upf_data = pot_in%upf_data
3379 pot_out%upf_projectors = pot_in%upf_projectors
3380 pot_out%upf_local = pot_in%upf_local
3381 END IF
3382
3383 IF (ASSOCIATED(pot_in%elec_conf)) THEN
3384 ALLOCATE (pot_out%elec_conf(lbound(pot_in%elec_conf, 1):ubound(pot_in%elec_conf, 1)))
3385 pot_out%elec_conf(:) = pot_in%elec_conf(:)
3386 END IF
3387 IF (ASSOCIATED(pot_in%a_local)) THEN
3388 ALLOCATE (pot_out%a_local(lbound(pot_in%a_local, 1):ubound(pot_in%a_local, 1)))
3389 pot_out%a_local(:) = pot_in%a_local(:)
3390 END IF
3391 IF (ASSOCIATED(pot_in%c_local)) THEN
3392 ALLOCATE (pot_out%c_local(lbound(pot_in%c_local, 1):ubound(pot_in%c_local, 1)))
3393 pot_out%c_local(:) = pot_in%c_local(:)
3394 END IF
3395 IF (ASSOCIATED(pot_in%a_nonlocal)) THEN
3396 ALLOCATE (pot_out%a_nonlocal(lbound(pot_in%a_nonlocal, 1):ubound(pot_in%a_nonlocal, 1)))
3397 pot_out%a_nonlocal(:) = pot_in%a_nonlocal(:)
3398 END IF
3399 IF (ASSOCIATED(pot_in%h_nonlocal)) THEN
3400 ALLOCATE (pot_out%h_nonlocal(lbound(pot_in%h_nonlocal, 1):ubound(pot_in%h_nonlocal, 1), &
3401 lbound(pot_in%h_nonlocal, 2):ubound(pot_in%h_nonlocal, 2)))
3402 pot_out%h_nonlocal(:, :) = pot_in%h_nonlocal(:, :)
3403 END IF
3404 IF (ASSOCIATED(pot_in%c_nonlocal)) THEN
3405 ALLOCATE (pot_out%c_nonlocal(lbound(pot_in%c_nonlocal, 1):ubound(pot_in%c_nonlocal, 1), &
3406 lbound(pot_in%c_nonlocal, 2):ubound(pot_in%c_nonlocal, 2), &
3407 lbound(pot_in%c_nonlocal, 3):ubound(pot_in%c_nonlocal, 3)))
3408 pot_out%c_nonlocal(:, :, :) = pot_in%c_nonlocal(:, :, :)
3409 END IF
3410 IF (ASSOCIATED(pot_in%cprj_ppnl)) THEN
3411 ALLOCATE (pot_out%cprj_ppnl(lbound(pot_in%cprj_ppnl, 1):ubound(pot_in%cprj_ppnl, 1), &
3412 lbound(pot_in%cprj_ppnl, 2):ubound(pot_in%cprj_ppnl, 2)))
3413 pot_out%cprj_ppnl(:, :) = pot_in%cprj_ppnl(:, :)
3414 END IF
3415 IF (ASSOCIATED(pot_in%vprj_ppnl)) THEN
3416 ALLOCATE (pot_out%vprj_ppnl(lbound(pot_in%vprj_ppnl, 1):ubound(pot_in%vprj_ppnl, 1)))
3417 pot_out%vprj_ppnl(:) = pot_in%vprj_ppnl(:)
3418 END IF
3419 IF (ASSOCIATED(pot_in%a_nlcc)) THEN
3420 ALLOCATE (pot_out%a_nlcc(lbound(pot_in%a_nlcc, 1):ubound(pot_in%a_nlcc, 1)))
3421 pot_out%a_nlcc(:) = pot_in%a_nlcc(:)
3422 END IF
3423 IF (ASSOCIATED(pot_in%c_nlcc)) THEN
3424 ALLOCATE (pot_out%c_nlcc(lbound(pot_in%c_nlcc, 1):ubound(pot_in%c_nlcc, 1)))
3425 pot_out%c_nlcc(:) = pot_in%c_nlcc(:)
3426 END IF
3427
3428 END SUBROUTINE copy_sgp_potential
3429
3430END MODULE external_potential_types
cp_parser_methods::parser_get_object
Definition cp_parser_methods.F:54
external_potential_types::allocate_potential
Definition external_potential_types.F:271
external_potential_types::copy_potential
Definition external_potential_types.F:325
external_potential_types::deallocate_potential
Definition external_potential_types.F:279
external_potential_types::get_potential
Definition external_potential_types.F:287
external_potential_types::init_potential
Definition external_potential_types.F:295
external_potential_types::read_potential
Definition external_potential_types.F:301
external_potential_types::set_potential
Definition external_potential_types.F:310
external_potential_types::write_potential
Definition external_potential_types.F:318
memory_utilities::reallocate
Definition memory_utilities.F:27
ao_util
All kind of helpful little routines.
Definition ao_util.F:14
ao_util::exp_radius
real(kind=dp) function, public exp_radius(l, alpha, threshold, prefactor, epsabs, epsrel, rlow)
The radius of a primitive Gaussian function for a given threshold is calculated. g(r) = prefactor*r**...
Definition ao_util.F:96
bibliography
collects all references to literature in CP2K as new algorithms / method are included from literature...
Definition bibliography.F:21
bibliography::goedecker1996
integer, save, public goedecker1996
Definition bibliography.F:36
bibliography::hartwigsen1998
integer, save, public hartwigsen1998
Definition bibliography.F:36
bibliography::krack2000
integer, save, public krack2000
Definition bibliography.F:36
bibliography::krack2005
integer, save, public krack2005
Definition bibliography.F:36
cp_linked_list_input
Definition cp_linked_list_input.F:9
cp_linked_list_input::cp_sll_val_next
logical function, public cp_sll_val_next(iterator, el_att)
returns true if the actual element is valid (i.e. iterator ont at end) moves the iterator to the next...
Definition cp_linked_list_input.F:1475
cp_parser_methods
Utility routines to read data from files. Kept as close as possible to the old parser because.
Definition cp_parser_methods.F:20
cp_parser_methods::parser_get_next_line
subroutine, public parser_get_next_line(parser, nline, at_end)
Read the next input line and broadcast the input information. Skip (nline-1) lines and skip also all ...
Definition cp_parser_methods.F:421
cp_parser_methods::parser_test_next_token
character(len=3) function, public parser_test_next_token(parser, string_length)
Test next input object.
Definition cp_parser_methods.F:692
cp_parser_methods::parser_search_string
subroutine, public parser_search_string(parser, string, ignore_case, found, line, begin_line, search_from_begin_of_file)
Search a string pattern in a file defined by its logical unit number "unit". A case sensitive search ...
Definition cp_parser_methods.F:787
cp_parser_types
Utility routines to read data from files. Kept as close as possible to the old parser because.
Definition cp_parser_types.F:21
cp_parser_types::parser_release
subroutine, public parser_release(parser)
releases the parser
Definition cp_parser_types.F:109
cp_parser_types::parser_create
subroutine, public parser_create(parser, file_name, unit_nr, para_env, end_section_label, separator_chars, comment_char, continuation_char, quote_char, section_char, parse_white_lines, initial_variables, apply_preprocessing)
Start a parser run. Initial variables allow to @SET stuff before opening the file.
Definition cp_parser_types.F:147
external_potential_types
Definition of the atomic potential types.
Definition external_potential_types.F:14
external_potential_types::set_default_all_potential
subroutine, public set_default_all_potential(potential, z, zeff_correction)
...
Definition external_potential_types.F:2584
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_val_set
subroutine, public section_vals_val_set(section_vals, keyword_name, i_rep_section, i_rep_val, val, l_val, i_val, r_val, c_val, l_vals_ptr, i_vals_ptr, r_vals_ptr, c_vals_ptr)
sets the requested value
Definition input_section_types.F:1233
input_section_types::section_vals_list_get
subroutine, public section_vals_list_get(section_vals, keyword_name, i_rep_section, list)
returns the requested list
Definition input_section_types.F:1164
input_section_types::section_vals_get
subroutine, public section_vals_get(section_vals, ref_count, n_repetition, n_subs_vals_rep, section, explicit)
returns various attributes about the section_vals
Definition input_section_types.F:708
input_val_types
a wrapper for basic fortran types.
Definition input_val_types.F:14
input_val_types::val_get
subroutine, public val_get(val, has_l, has_i, has_r, has_lc, has_c, l_val, l_vals, i_val, i_vals, r_val, r_vals, c_val, c_vals, len_c, type_of_var, enum)
returns the stored values
Definition input_val_types.F:334
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
list
An array-based list which grows on demand. When the internal array is full, a new array of twice the ...
Definition list.F:24
mathconstants
Definition of mathematical constants and functions.
Definition mathconstants.F:16
mathconstants::pi
real(kind=dp), parameter, public pi
Definition mathconstants.F:110
mathconstants::dfac
real(kind=dp), dimension(-1:2 *maxfac+1), parameter, public dfac
Definition mathconstants.F:61
mathconstants::rootpi
real(kind=dp), parameter, public rootpi
Definition mathconstants.F:114
mathconstants::fourpi
real(kind=dp), parameter, public fourpi
Definition mathconstants.F:113
mathconstants::fac
real(kind=dp), dimension(0:maxfac), parameter, public fac
Definition mathconstants.F:37
mathlib
Collection of simple mathematical functions and subroutines.
Definition mathlib.F:15
mathlib::symmetrize_matrix
subroutine, public symmetrize_matrix(a, option)
Symmetrize the matrix a.
Definition mathlib.F:1206
memory_utilities
Utility routines for the memory handling.
Definition memory_utilities.F:14
message_passing
Interface to the message passing library MPI.
Definition message_passing.F:27
orbital_pointers
Provides Cartesian and spherical orbital pointers and indices.
Definition orbital_pointers.F:15
orbital_pointers::init_orbital_pointers
subroutine, public init_orbital_pointers(maxl)
Initialize or update the orbital pointers.
Definition orbital_pointers.F:253
orbital_pointers::co
integer, dimension(:, :, :), allocatable, public co
Definition orbital_pointers.F:45
orbital_pointers::nco
integer, dimension(:), allocatable, public nco
Definition orbital_pointers.F:42
orbital_pointers::ncoset
integer, dimension(:), allocatable, public ncoset
Definition orbital_pointers.F:42
orbital_pointers::coset
integer, dimension(:, :, :), allocatable, public coset
Definition orbital_pointers.F:45
orbital_pointers::nso
integer, dimension(:), allocatable, public nso
Definition orbital_pointers.F:42
orbital_transformation_matrices
Calculation of the spherical harmonics and the corresponding orbital transformation matrices.
Definition orbital_transformation_matrices.F:17
orbital_transformation_matrices::orbtramat
type(orbtramat_type), dimension(:), pointer, public orbtramat
Definition orbital_transformation_matrices.F:47
periodic_table
Periodic Table related data definitions.
Definition periodic_table.F:28
periodic_table::ptable
type(atom), dimension(0:nelem), public ptable
Definition periodic_table.F:65
string_utilities
Utilities for string manipulations.
Definition string_utilities.F:16
string_utilities::newline
character(len=1), parameter, public newline
Definition string_utilities.F:29
string_utilities::remove_word
subroutine, public remove_word(string)
remove a word from a string (words are separated by white spaces)
Definition string_utilities.F:3275
string_utilities::uppercase
elemental subroutine, public uppercase(string)
Convert all lower case characters in a string to upper case.
Definition string_utilities.F:3362
upf_local_integrals
Local UPF matrix elements from the original radial potential. The Gaussian core electrostatics suppli...
Definition upf_local_integrals.F:14
upf_projector_integrals
Half-numerical overlaps with the original scalar UPF radial projectors. Cartesian polynomials and ang...
Definition upf_projector_integrals.F:15
upf_projector_integrals::upf_projector_init
subroutine, public upf_projector_init(pot, degree, projectors)
Prepare immutable radial and angular data outside parallel regions.
Definition upf_projector_integrals.F:64
upf_types
Owned UPF dataset and radial conventions shared by ATOM and Quickstep. Dataset availability does not ...
Definition upf_types.F:12
cp_linked_list_input::cp_sll_val_type
represent a single linked list that stores pointers to the elements
Definition cp_linked_list_input.F:341
cp_parser_types::cp_parser_type
represent a parser
Definition cp_parser_types.F:77
external_potential_types::all_potential_type
Definition external_potential_types.F:75
external_potential_types::fist_potential_type
Definition external_potential_types.F:90
external_potential_types::gth_potential_p_type
Definition external_potential_types.F:238
external_potential_types::gth_potential_type
Definition external_potential_types.F:121
external_potential_types::local_potential_type
Definition external_potential_types.F:103
external_potential_types::sgp_potential_p_type
Definition external_potential_types.F:246
external_potential_types::sgp_potential_type
Definition external_potential_types.F:179
input_section_types::section_vals_type
stores the values of a section
Definition input_section_types.F:127
input_val_types::val_type
a type to have a wrapper that stores any basic fortran type
Definition input_val_types.F:63
message_passing::mp_para_env_type
stores all the informations relevant to an mpi environment
Definition message_passing.F:768
upf_local_integrals::upf_local_type
Definition upf_local_integrals.F:32
upf_projector_integrals::upf_projector_type
Definition upf_projector_integrals.F:37
upf_types::atom_upfpot_type
Definition upf_types.F:30