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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 2000-2025 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 pi,&
43 rootpi
44 USE mathlib, ONLY: symmetrize_matrix
45 USE memory_utilities, ONLY: reallocate
46 USE message_passing, ONLY: mp_para_env_type
47 USE orbital_pointers, ONLY: co,&
48 coset,&
49 init_orbital_pointers,&
50 nco,&
51 ncoset,&
52 nso
53 USE orbital_transformation_matrices, ONLY: orbtramat
54 USE periodic_table, ONLY: ptable
55 USE string_utilities, ONLY: remove_word,&
56 uppercase
57#include "../base/base_uses.f90"
58
59 IMPLICIT NONE
60
61 PRIVATE
62
63 ! Global parameters
64
65 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'external_potential_types'
66
67 ! Define the all-electron potential type
68 ! Literature: M. Krack and M. Parrinello,
69 ! Phys. Chem. Chem. Phys. 2, 2105 (2000)
70 TYPE all_potential_type
71 !MK PRIVATE
72 CHARACTER(LEN=default_string_length) :: name = ""
73 CHARACTER(LEN=default_string_length), &
74 DIMENSION(2) :: description = ["All-electron potential ", &
75 "Krack, Parrinello, PCCP 2, 2105 (2000)"]
76 REAL(kind=dp) :: alpha_core_charge = 0.0_dp, &
77 ccore_charge = 0.0_dp, &
78 core_charge_radius = 0.0_dp, &
79 zeff = 0.0_dp, zeff_correction = 0.0_dp
80 INTEGER :: z = 0
81 INTEGER, DIMENSION(:), POINTER :: elec_conf => null()
82 END TYPE all_potential_type
83
84 ! Define the effective charge & inducible dipole potential type (for Fist)
85 TYPE fist_potential_type
86 PRIVATE
87 CHARACTER(LEN=default_string_length) :: name = ""
88 CHARACTER(LEN=default_string_length), &
89 DIMENSION(1) :: description = "Effective charge and inducible dipole potential"
90 REAL(kind=dp) :: apol = 0.0_dp, cpol = 0.0_dp, mm_radius = 0.0_dp, qeff = 0.0_dp, &
91 qmmm_corr_radius = 0.0_dp, qmmm_radius = 0.0_dp
92
93 END TYPE fist_potential_type
94
95 ! Local potential type
96 ! V(r) = SUM_i exp(0.5*(r/rci)**2) * ( C1i + C2i (r/rci)**2 + C3i (r/rci)**4 ...)
97 ! alpha = 0.5/rci**2
98 TYPE local_potential_type
99 !PRIVATE
100 CHARACTER(LEN=default_string_length) :: name = ""
101 CHARACTER(LEN=default_string_length), &
102 DIMENSION(4) :: description = "Local short-range pseudopotential"
103 INTEGER :: ngau = 0, npol = 0
104 REAL(kind=dp) :: radius = 0.0_dp
105 REAL(kind=dp), DIMENSION(:), POINTER :: alpha => null()
106 REAL(kind=dp), DIMENSION(:, :), POINTER :: cval => null()
107 END TYPE local_potential_type
108
109 ! Define the GTH potential type
110 ! Literature: - S. Goedecker, M. Teter and J. Hutter,
111 ! Phys. Rev. B 54, 1703 (1996)
112 ! - C. Hartwigsen, S. Goedecker and J. Hutter,
113 ! Phys. Rev. B 58, 3641 (1998)
114 ! - M. Krack,
115 ! Theor. Chem. Acc. 114, 145 (2005)
116 TYPE gth_potential_type
117 CHARACTER(LEN=default_string_length) :: name = ""
118 CHARACTER(LEN=default_string_length) :: aliases = ""
119 CHARACTER(LEN=default_string_length), &
120 DIMENSION(4) :: description = ["Goedecker-Teter-Hutter pseudopotential", &
121 "Goedecker et al., PRB 54, 1703 (1996) ", &
122 "Hartwigsen et al., PRB 58, 3641 (1998)", &
123 "Krack, TCA 114, 145 (2005) "]
124 REAL(kind=dp) :: alpha_core_charge = 0.0_dp, &
125 alpha_ppl = 0.0_dp, &
126 ccore_charge = 0.0_dp, &
127 cerf_ppl = 0.0_dp, &
128 zeff = 0.0_dp, &
129 core_charge_radius = 0.0_dp, &
130 ppl_radius = 0.0_dp, &
131 ppnl_radius = 0.0_dp, &
132 zeff_correction = 0.0_dp
133 INTEGER :: lppnl = 0, &
134 lprj_ppnl_max = 0, &
135 nexp_ppl = 0, &
136 nppnl = 0, &
137 nprj_ppnl_max = 0, z = 0
138 REAL(kind=dp), DIMENSION(:), POINTER :: alpha_ppnl => null(), &
139 cexp_ppl => null()
140 INTEGER, DIMENSION(:), POINTER :: elec_conf => null()
141 ! Non-local projectors
142 INTEGER, DIMENSION(:), POINTER :: nprj_ppnl => null()
143 REAL(kind=dp), DIMENSION(:, :), POINTER :: cprj => null(), &
144 cprj_ppnl => null(), &
145 vprj_ppnl => null(), &
146 wprj_ppnl => null()
147 REAL(kind=dp), DIMENSION(:, :, :), POINTER :: hprj_ppnl => null(), &
148 kprj_ppnl => null()
149 ! Type extensions
150 ! Spin-orbit coupling (SOC) parameters
151 LOGICAL :: soc = .false.
152 ! NLCC
153 LOGICAL :: nlcc = .false.
154 INTEGER :: nexp_nlcc = 0
155 REAL(kind=dp), DIMENSION(:), POINTER :: alpha_nlcc => null()
156 INTEGER, DIMENSION(:), POINTER :: nct_nlcc => null()
157 REAL(kind=dp), DIMENSION(:, :), POINTER :: cval_nlcc => null()
158 ! LSD potential
159 LOGICAL :: lsdpot = .false.
160 INTEGER :: nexp_lsd = 0
161 REAL(kind=dp), DIMENSION(:), POINTER :: alpha_lsd => null()
162 INTEGER, DIMENSION(:), POINTER :: nct_lsd => null()
163 REAL(kind=dp), DIMENSION(:, :), POINTER :: cval_lsd => null()
164 ! Extended local potential
165 LOGICAL :: lpotextended = .false.
166 INTEGER :: nexp_lpot = 0
167 REAL(kind=dp), DIMENSION(:), POINTER :: alpha_lpot => null()
168 INTEGER, DIMENSION(:), POINTER :: nct_lpot => null()
169 REAL(kind=dp), DIMENSION(:, :), POINTER :: cval_lpot => null()
170 ! monovalent pseudopotential
171 LOGICAL :: monovalent = .false.
172 END TYPE gth_potential_type
173
174 TYPE sgp_potential_type
175 CHARACTER(LEN=default_string_length) :: name = ""
176 CHARACTER(LEN=default_string_length) :: aliases = ""
177 CHARACTER(LEN=default_string_length), &
178 DIMENSION(4) :: description = ["Separable Gaussian pseudopotential ", &
179 "M. Pelissier, N. Komiha, J.P. Daudey, JCC, 9, 298 (1988)", &
180 "create from ", &
181 " "]
182 ! CHARGE
183 INTEGER :: z = 0
184 REAL(kind=dp) :: zeff = 0.0_dp, &
185 zeff_correction = 0.0_dp
186 REAL(kind=dp) :: alpha_core_charge = 0.0_dp, &
187 ccore_charge = 0.0_dp, &
188 core_charge_radius = 0.0_dp
189 REAL(kind=dp) :: ppl_radius = 0.0_dp, ppnl_radius = 0.0_dp
190 INTEGER, DIMENSION(:), POINTER :: elec_conf => null()
191 ! LOCAL
192 LOGICAL :: ecp_local = .false.
193 INTEGER :: n_local = 0
194 REAL(kind=dp), DIMENSION(:), POINTER :: a_local => null()
195 REAL(kind=dp), DIMENSION(:), POINTER :: c_local => null()
196 ! ECP local
197 INTEGER :: nloc = 0 ! # terms
198 INTEGER, DIMENSION(1:10) :: nrloc = 0 ! r**(n-2)
199 REAL(dp), DIMENSION(1:10) :: aloc = 0.0_dp ! coefficient
200 REAL(dp), DIMENSION(1:10) :: bloc = 0.0_dp ! exponent
201 ! ECP semi-local
202 LOGICAL :: ecp_semi_local = .false.
203 INTEGER :: sl_lmax = 0
204 INTEGER, DIMENSION(0:10) :: npot = 0 ! # terms
205 INTEGER, DIMENSION(1:15, 0:10) :: nrpot = 0 ! r**(n-2)
206 REAL(dp), DIMENSION(1:15, 0:10) :: apot = 0.0_dp ! coefficient
207 REAL(dp), DIMENSION(1:15, 0:10) :: bpot = 0.0_dp ! exponent
208 ! NON-LOCAL
209 INTEGER :: n_nonlocal = 0
210 INTEGER :: nppnl = 0
211 INTEGER :: lmax = -1
212 LOGICAL, DIMENSION(0:5) :: is_nonlocal = .false.
213 REAL(kind=dp), DIMENSION(:), POINTER :: a_nonlocal => null()
214 REAL(kind=dp), DIMENSION(:, :), POINTER :: h_nonlocal => null()
215 REAL(kind=dp), DIMENSION(:, :, :), POINTER :: c_nonlocal => null()
216 REAL(kind=dp), DIMENSION(:, :), POINTER :: cprj_ppnl => null()
217 REAL(kind=dp), DIMENSION(:), POINTER :: vprj_ppnl => null()
218 ! NLCC
219 LOGICAL :: has_nlcc = .false.
220 INTEGER :: n_nlcc = 0
221 REAL(kind=dp), DIMENSION(:), POINTER :: a_nlcc => null()
222 REAL(kind=dp), DIMENSION(:), POINTER :: c_nlcc => null()
223 END TYPE sgp_potential_type
224
225 TYPE all_potential_p_type
226 TYPE(all_potential_type), POINTER :: all_potential => null()
227 END TYPE all_potential_p_type
228
229 TYPE gth_potential_p_type
230 TYPE(gth_potential_type), POINTER :: gth_potential => null()
231 END TYPE gth_potential_p_type
232
233 TYPE local_potential_p_type
234 TYPE(local_potential_type), POINTER :: local_potential => null()
235 END TYPE local_potential_p_type
236
237 TYPE sgp_potential_p_type
238 TYPE(sgp_potential_type), POINTER :: sgp_potential => null()
239 END TYPE sgp_potential_p_type
240
241 ! Public subroutines
242 PUBLIC :: allocate_potential, &
243 deallocate_potential, &
244 get_potential, &
245 init_potential, &
246 read_potential, &
247 set_potential, &
248 set_default_all_potential, &
249 write_potential, &
250 copy_potential
251
252 ! Public data types
253
254 PUBLIC :: all_potential_type, &
255 fist_potential_type, &
256 local_potential_type, &
257 gth_potential_type, &
258 sgp_potential_type
259 PUBLIC :: gth_potential_p_type, &
260 sgp_potential_p_type
261
262 INTERFACE allocate_potential
263 MODULE PROCEDURE allocate_all_potential, &
264 allocate_fist_potential, &
265 allocate_local_potential, &
266 allocate_gth_potential, &
267 allocate_sgp_potential
268 END INTERFACE
269
270 INTERFACE deallocate_potential
271 MODULE PROCEDURE deallocate_all_potential, &
272 deallocate_fist_potential, &
273 deallocate_local_potential, &
274 deallocate_sgp_potential, &
275 deallocate_gth_potential
276 END INTERFACE
277
278 INTERFACE get_potential
279 MODULE PROCEDURE get_all_potential, &
280 get_fist_potential, &
281 get_local_potential, &
282 get_gth_potential, &
283 get_sgp_potential
284 END INTERFACE
285
286 INTERFACE init_potential
287 MODULE PROCEDURE init_all_potential, &
288 init_gth_potential, &
289 init_sgp_potential
290 END INTERFACE
291
292 INTERFACE read_potential
293 MODULE PROCEDURE read_all_potential, &
294 read_local_potential, &
295 read_gth_potential
296 END INTERFACE
297
298 INTERFACE set_potential
299 MODULE PROCEDURE set_all_potential, &
300 set_fist_potential, &
301 set_local_potential, &
302 set_gth_potential, &
303 set_sgp_potential
304 END INTERFACE
305
306 INTERFACE write_potential
307 MODULE PROCEDURE write_all_potential, &
308 write_local_potential, &
309 write_gth_potential, &
310 write_sgp_potential
311 END INTERFACE
312
313 INTERFACE copy_potential
314 MODULE PROCEDURE copy_all_potential, &
315 copy_gth_potential, &
316 copy_sgp_potential
317 END INTERFACE
318
319CONTAINS
320
321! **************************************************************************************************
322!> \brief Allocate an atomic all-electron potential data set.
323!> \param potential ...
324!> \date 25.07.2000,
325!> \author MK
326!> \version 1.0
327! **************************************************************************************************
328 SUBROUTINE allocate_all_potential(potential)
329 TYPE(all_potential_type), INTENT(INOUT), POINTER :: potential
330
331 IF (ASSOCIATED(potential)) CALL deallocate_potential(potential)
332
333 ALLOCATE (potential)
334
335 END SUBROUTINE allocate_all_potential
336
337! **************************************************************************************************
338!> \brief Allocate an effective charge and inducible dipole potential data set.
339!> \param potential ...
340!> \date 05.03.2010
341!> \author Toon.Verstraelen@gmail.com
342! **************************************************************************************************
343 SUBROUTINE allocate_fist_potential(potential)
344 TYPE(fist_potential_type), INTENT(INOUT), POINTER :: potential
345
346 IF (ASSOCIATED(potential)) CALL deallocate_potential(potential)
347
348 ALLOCATE (potential)
349
350 END SUBROUTINE allocate_fist_potential
351
352! **************************************************************************************************
353!> \brief Allocate an atomic local potential data set.
354!> \param potential ...
355!> \date 24.01.2014
356!> \author JGH
357!> \version 1.0
358! **************************************************************************************************
359 SUBROUTINE allocate_local_potential(potential)
360 TYPE(local_potential_type), INTENT(INOUT), POINTER :: potential
361
362 IF (ASSOCIATED(potential)) CALL deallocate_potential(potential)
363
364 ALLOCATE (potential)
365
366 END SUBROUTINE allocate_local_potential
367
368! **************************************************************************************************
369!> \brief Allocate an atomic GTH potential data set.
370!> \param potential ...
371!> \date 25.07.2000
372!> \author MK
373!> \version 1.0
374! **************************************************************************************************
375 SUBROUTINE allocate_gth_potential(potential)
376 TYPE(gth_potential_type), INTENT(INOUT), POINTER :: potential
377
378 IF (ASSOCIATED(potential)) CALL deallocate_potential(potential)
379
380 ALLOCATE (potential)
381
382 END SUBROUTINE allocate_gth_potential
383
384! **************************************************************************************************
385!> \brief Allocate an atomic SGP potential data set.
386!> \param potential ...
387!> \version 1.0
388! **************************************************************************************************
389 SUBROUTINE allocate_sgp_potential(potential)
390 TYPE(sgp_potential_type), INTENT(INOUT), POINTER :: potential
391
392 IF (ASSOCIATED(potential)) CALL deallocate_potential(potential)
393
394 ALLOCATE (potential)
395
396 END SUBROUTINE allocate_sgp_potential
397! **************************************************************************************************
398!> \brief Deallocate an atomic all-electron potential data set.
399!> \param potential ...
400!> \date 03.11.2000
401!> \author MK
402!> \version 1.0
403! **************************************************************************************************
404 SUBROUTINE deallocate_all_potential(potential)
405 TYPE(all_potential_type), POINTER :: potential
406
407 IF (.NOT. ASSOCIATED(potential)) THEN
408 cpabort("The pointer potential is not associated.")
409 END IF
410
411 DEALLOCATE (potential%elec_conf)
412 DEALLOCATE (potential)
413
414 END SUBROUTINE deallocate_all_potential
415
416! **************************************************************************************************
417!> \brief Deallocate an effective charge and inducible dipole potential data set.
418!> \param potential ...
419!> \date 05.03.2010
420!> \author Toon.Verstraelen@gmail.com
421! **************************************************************************************************
422 SUBROUTINE deallocate_fist_potential(potential)
423 TYPE(fist_potential_type), POINTER :: potential
424
425 IF (.NOT. ASSOCIATED(potential)) THEN
426 cpabort("The pointer potential is not associated.")
427 END IF
428
429 ! Nothing exciting here yet.
430 DEALLOCATE (potential)
431
432 END SUBROUTINE deallocate_fist_potential
433
434! **************************************************************************************************
435!> \brief Deallocate an atomic local potential data set.
436!> \param potential ...
437!> \date 24.01.2014
438!> \author JGH
439!> \version 1.0
440! **************************************************************************************************
441 SUBROUTINE deallocate_local_potential(potential)
442 TYPE(local_potential_type), POINTER :: potential
443
444 IF (.NOT. ASSOCIATED(potential)) THEN
445 cpabort("The pointer potential is not associated.")
446 END IF
447
448 IF (ASSOCIATED(potential%alpha)) THEN
449 DEALLOCATE (potential%alpha)
450 END IF
451 IF (ASSOCIATED(potential%cval)) THEN
452 DEALLOCATE (potential%cval)
453 END IF
454
455 DEALLOCATE (potential)
456
457 END SUBROUTINE deallocate_local_potential
458
459! **************************************************************************************************
460!> \brief Deallocate an atomic GTH potential data set.
461!> \param potential ...
462!> \date 03.11.2000
463!> \author MK
464!> \version 1.0
465! **************************************************************************************************
466 SUBROUTINE deallocate_gth_potential(potential)
467 TYPE(gth_potential_type), POINTER :: potential
468
469 IF (.NOT. ASSOCIATED(potential)) THEN
470 cpabort("The pointer potential is not associated.")
471 END IF
472
473 DEALLOCATE (potential%elec_conf)
474 ! Deallocate the parameters of the local part
475
476 IF (ASSOCIATED(potential%cexp_ppl)) THEN
477 DEALLOCATE (potential%cexp_ppl)
478 END IF
479
480 ! Deallocate the parameters of the non-local part
481 IF (ASSOCIATED(potential%alpha_ppnl)) THEN
482 DEALLOCATE (potential%alpha_ppnl)
483 DEALLOCATE (potential%cprj)
484 DEALLOCATE (potential%cprj_ppnl)
485 DEALLOCATE (potential%hprj_ppnl)
486 DEALLOCATE (potential%kprj_ppnl)
487 DEALLOCATE (potential%nprj_ppnl)
488 DEALLOCATE (potential%vprj_ppnl)
489 DEALLOCATE (potential%wprj_ppnl)
490 END IF
491
492 IF (ASSOCIATED(potential%alpha_lpot)) THEN
493 DEALLOCATE (potential%alpha_lpot)
494 DEALLOCATE (potential%nct_lpot)
495 DEALLOCATE (potential%cval_lpot)
496 END IF
497
498 IF (ASSOCIATED(potential%alpha_lsd)) THEN
499 DEALLOCATE (potential%alpha_lsd)
500 DEALLOCATE (potential%nct_lsd)
501 DEALLOCATE (potential%cval_lsd)
502 END IF
503
504 IF (ASSOCIATED(potential%alpha_nlcc)) THEN
505 DEALLOCATE (potential%alpha_nlcc)
506 DEALLOCATE (potential%nct_nlcc)
507 DEALLOCATE (potential%cval_nlcc)
508 END IF
509
510 DEALLOCATE (potential)
511
512 END SUBROUTINE deallocate_gth_potential
513
514! **************************************************************************************************
515!> \brief Deallocate an atomic SGP potential data set.
516!> \param potential ...
517! **************************************************************************************************
518 SUBROUTINE deallocate_sgp_potential(potential)
519 TYPE(sgp_potential_type), POINTER :: potential
520
521 IF (.NOT. ASSOCIATED(potential)) THEN
522 cpabort("The pointer potential is not associated.")
523 END IF
524
525 IF (ASSOCIATED(potential%elec_conf)) THEN
526 DEALLOCATE (potential%elec_conf)
527 END IF
528 IF (ASSOCIATED(potential%a_local)) THEN
529 DEALLOCATE (potential%a_local)
530 END IF
531 IF (ASSOCIATED(potential%c_local)) THEN
532 DEALLOCATE (potential%c_local)
533 END IF
534
535 IF (ASSOCIATED(potential%a_nonlocal)) THEN
536 DEALLOCATE (potential%a_nonlocal)
537 END IF
538 IF (ASSOCIATED(potential%h_nonlocal)) THEN
539 DEALLOCATE (potential%h_nonlocal)
540 END IF
541 IF (ASSOCIATED(potential%c_nonlocal)) THEN
542 DEALLOCATE (potential%c_nonlocal)
543 END IF
544 IF (ASSOCIATED(potential%cprj_ppnl)) THEN
545 DEALLOCATE (potential%cprj_ppnl)
546 END IF
547 IF (ASSOCIATED(potential%vprj_ppnl)) THEN
548 DEALLOCATE (potential%vprj_ppnl)
549 END IF
550
551 IF (ASSOCIATED(potential%a_nlcc)) THEN
552 DEALLOCATE (potential%a_nlcc)
553 END IF
554 IF (ASSOCIATED(potential%c_nlcc)) THEN
555 DEALLOCATE (potential%c_nlcc)
556 END IF
557
558 DEALLOCATE (potential)
559
560 END SUBROUTINE deallocate_sgp_potential
561
562! **************************************************************************************************
563!> \brief Get attributes of an all-electron potential data set.
564!> \param potential ...
565!> \param name ...
566!> \param alpha_core_charge ...
567!> \param ccore_charge ...
568!> \param core_charge_radius ...
569!> \param z ...
570!> \param zeff ...
571!> \param zeff_correction ...
572!> \param elec_conf ...
573!> \date 11.01.2002
574!> \author MK
575!> \version 1.0
576! **************************************************************************************************
577 SUBROUTINE get_all_potential(potential, name, alpha_core_charge, &
578 ccore_charge, core_charge_radius, z, zeff, &
579 zeff_correction, elec_conf)
580 TYPE(all_potential_type), INTENT(IN) :: potential
581 CHARACTER(LEN=default_string_length), &
582 INTENT(OUT), OPTIONAL :: name
583 REAL(KIND=dp), INTENT(OUT), OPTIONAL :: alpha_core_charge, ccore_charge, &
584 core_charge_radius
585 INTEGER, INTENT(OUT), OPTIONAL :: z
586 REAL(KIND=dp), INTENT(OUT), OPTIONAL :: zeff, zeff_correction
587 INTEGER, DIMENSION(:), OPTIONAL, POINTER :: elec_conf
588
589 IF (PRESENT(name)) name = potential%name
590 IF (PRESENT(alpha_core_charge)) &
591 alpha_core_charge = potential%alpha_core_charge
592 IF (PRESENT(ccore_charge)) ccore_charge = potential%ccore_charge
593 IF (PRESENT(core_charge_radius)) &
594 core_charge_radius = potential%core_charge_radius
595 IF (PRESENT(z)) z = potential%z
596 IF (PRESENT(zeff)) zeff = potential%zeff
597 IF (PRESENT(zeff_correction)) zeff_correction = potential%zeff_correction
598 IF (PRESENT(elec_conf)) elec_conf => potential%elec_conf
599
600 END SUBROUTINE get_all_potential
601
602! **************************************************************************************************
603!> \brief Get attributes of an effective point charge and inducible dipole
604!> potential.
605!> \param potential ...
606!> \param name ...
607!> \param apol ...
608!> \param cpol ...
609!> \param mm_radius ...
610!> \param qeff ...
611!> \param qmmm_corr_radius ...
612!> \param qmmm_radius ...
613!> \date 05.03-2010
614!> \author Toon.Verstraelen@UGent.be
615! **************************************************************************************************
616 ELEMENTAL SUBROUTINE get_fist_potential(potential, name, apol, cpol, mm_radius, qeff, &
617 qmmm_corr_radius, qmmm_radius)
618 TYPE(fist_potential_type), INTENT(IN) :: potential
619 CHARACTER(LEN=default_string_length), &
620 INTENT(OUT), OPTIONAL :: name
621 REAL(kind=dp), INTENT(OUT), OPTIONAL :: apol, cpol, mm_radius, qeff, &
622 qmmm_corr_radius, qmmm_radius
623
624 IF (PRESENT(name)) name = potential%name
625 IF (PRESENT(apol)) apol = potential%apol
626 IF (PRESENT(cpol)) cpol = potential%cpol
627 IF (PRESENT(mm_radius)) mm_radius = potential%mm_radius
628 IF (PRESENT(qeff)) qeff = potential%qeff
629 IF (PRESENT(qmmm_corr_radius)) qmmm_corr_radius = potential%qmmm_corr_radius
630 IF (PRESENT(qmmm_radius)) qmmm_radius = potential%qmmm_radius
631
632 END SUBROUTINE get_fist_potential
633
634! **************************************************************************************************
635!> \brief Get attributes of an atomic local potential data set.
636!> \param potential ...
637!> \param name ...
638!> \param ngau ...
639!> \param npol ...
640!> \param alpha ...
641!> \param cval ...
642!> \param radius ...
643!> \date 24.01.2014
644!> \author JGH
645!> \version 1.0
646! **************************************************************************************************
647 SUBROUTINE get_local_potential(potential, name, ngau, npol, alpha, cval, radius)
648 TYPE(local_potential_type), INTENT(IN) :: potential
649 CHARACTER(LEN=default_string_length), &
650 INTENT(OUT), OPTIONAL :: name
651 INTEGER, INTENT(OUT), OPTIONAL :: ngau, npol
652 REAL(kind=dp), DIMENSION(:), OPTIONAL, POINTER :: alpha
653 REAL(kind=dp), DIMENSION(:, :), OPTIONAL, POINTER :: cval
654 REAL(kind=dp), INTENT(OUT), OPTIONAL :: radius
655
656 IF (PRESENT(name)) name = potential%name
657 IF (PRESENT(ngau)) ngau = potential%ngau
658 IF (PRESENT(npol)) npol = potential%npol
659 IF (PRESENT(alpha)) alpha => potential%alpha
660 IF (PRESENT(cval)) cval => potential%cval
661 IF (PRESENT(radius)) radius = potential%radius
662
663 END SUBROUTINE get_local_potential
664
665! **************************************************************************************************
666!> \brief Get attributes of a GTH potential data set.
667!> \param potential ...
668!> \param name ...
669!> \param aliases ...
670!> \param alpha_core_charge ...
671!> \param alpha_ppl ...
672!> \param ccore_charge ...
673!> \param cerf_ppl ...
674!> \param core_charge_radius ...
675!> \param ppl_radius ...
676!> \param ppnl_radius ...
677!> \param lppnl ...
678!> \param lprj_ppnl_max ...
679!> \param nexp_ppl ...
680!> \param nppnl ...
681!> \param nprj_ppnl_max ...
682!> \param z ...
683!> \param zeff ...
684!> \param zeff_correction ...
685!> \param ppl_present ...
686!> \param ppnl_present ...
687!> \param soc_present ...
688!> \param alpha_ppnl ...
689!> \param cexp_ppl ...
690!> \param elec_conf ...
691!> \param nprj_ppnl ...
692!> \param cprj ...
693!> \param cprj_ppnl ...
694!> \param vprj_ppnl ...
695!> \param wprj_ppnl ...
696!> \param hprj_ppnl ...
697!> \param kprj_ppnl ...
698!> \param lpot_present ...
699!> \param nexp_lpot ...
700!> \param alpha_lpot ...
701!> \param nct_lpot ...
702!> \param cval_lpot ...
703!> \param lsd_present ...
704!> \param nexp_lsd ...
705!> \param alpha_lsd ...
706!> \param nct_lsd ...
707!> \param cval_lsd ...
708!> \param nlcc_present ...
709!> \param nexp_nlcc ...
710!> \param alpha_nlcc ...
711!> \param nct_nlcc ...
712!> \param cval_nlcc ...
713!> \param monovalent ...
714!> \date 11.01.2002
715!> \author MK
716!> \version 1.0
717! **************************************************************************************************
718 SUBROUTINE get_gth_potential(potential, name, aliases, alpha_core_charge, &
719 alpha_ppl, ccore_charge, cerf_ppl, &
720 core_charge_radius, ppl_radius, ppnl_radius, &
721 lppnl, lprj_ppnl_max, nexp_ppl, nppnl, &
722 nprj_ppnl_max, z, zeff, zeff_correction, &
723 ppl_present, ppnl_present, soc_present, &
724 alpha_ppnl, cexp_ppl, elec_conf, nprj_ppnl, cprj, &
725 cprj_ppnl, vprj_ppnl, wprj_ppnl, hprj_ppnl, kprj_ppnl, &
726 lpot_present, nexp_lpot, alpha_lpot, nct_lpot, cval_lpot, &
727 lsd_present, nexp_lsd, alpha_lsd, nct_lsd, cval_lsd, &
728 nlcc_present, nexp_nlcc, alpha_nlcc, nct_nlcc, cval_nlcc, &
729 monovalent)
730
731 TYPE(gth_potential_type), INTENT(IN) :: potential
732 CHARACTER(LEN=default_string_length), &
733 INTENT(OUT), OPTIONAL :: name, aliases
734 REAL(kind=dp), INTENT(OUT), OPTIONAL :: alpha_core_charge, alpha_ppl, &
735 ccore_charge, cerf_ppl, &
736 core_charge_radius, ppl_radius, &
737 ppnl_radius
738 INTEGER, INTENT(OUT), OPTIONAL :: lppnl, lprj_ppnl_max, nexp_ppl, nppnl, &
739 nprj_ppnl_max, z
740 REAL(kind=dp), INTENT(OUT), OPTIONAL :: zeff, zeff_correction
741 LOGICAL, INTENT(OUT), OPTIONAL :: ppl_present, ppnl_present, soc_present
742 REAL(kind=dp), DIMENSION(:), OPTIONAL, POINTER :: alpha_ppnl, cexp_ppl
743 INTEGER, DIMENSION(:), OPTIONAL, POINTER :: elec_conf, nprj_ppnl
744 REAL(kind=dp), DIMENSION(:, :), OPTIONAL, POINTER :: cprj, cprj_ppnl, vprj_ppnl, wprj_ppnl
745 REAL(kind=dp), DIMENSION(:, :, :), OPTIONAL, &
746 POINTER :: hprj_ppnl, kprj_ppnl
747 LOGICAL, INTENT(OUT), OPTIONAL :: lpot_present
748 INTEGER, INTENT(OUT), OPTIONAL :: nexp_lpot
749 REAL(kind=dp), DIMENSION(:), OPTIONAL, POINTER :: alpha_lpot
750 INTEGER, DIMENSION(:), OPTIONAL, POINTER :: nct_lpot
751 REAL(kind=dp), DIMENSION(:, :), OPTIONAL, POINTER :: cval_lpot
752 LOGICAL, INTENT(OUT), OPTIONAL :: lsd_present
753 INTEGER, INTENT(OUT), OPTIONAL :: nexp_lsd
754 REAL(kind=dp), DIMENSION(:), OPTIONAL, POINTER :: alpha_lsd
755 INTEGER, DIMENSION(:), OPTIONAL, POINTER :: nct_lsd
756 REAL(kind=dp), DIMENSION(:, :), OPTIONAL, POINTER :: cval_lsd
757 LOGICAL, INTENT(OUT), OPTIONAL :: nlcc_present
758 INTEGER, INTENT(OUT), OPTIONAL :: nexp_nlcc
759 REAL(kind=dp), DIMENSION(:), OPTIONAL, POINTER :: alpha_nlcc
760 INTEGER, DIMENSION(:), OPTIONAL, POINTER :: nct_nlcc
761 REAL(kind=dp), DIMENSION(:, :), OPTIONAL, POINTER :: cval_nlcc
762 LOGICAL, INTENT(OUT), OPTIONAL :: monovalent
763
764 IF (PRESENT(name)) name = potential%name
765 IF (PRESENT(aliases)) aliases = potential%aliases
766 IF (PRESENT(alpha_core_charge)) &
767 alpha_core_charge = potential%alpha_core_charge
768 IF (PRESENT(alpha_ppl)) alpha_ppl = potential%alpha_ppl
769 IF (PRESENT(ccore_charge)) ccore_charge = potential%ccore_charge
770 IF (PRESENT(cerf_ppl)) cerf_ppl = potential%cerf_ppl
771 IF (PRESENT(core_charge_radius)) &
772 core_charge_radius = potential%core_charge_radius
773 IF (PRESENT(ppl_radius)) ppl_radius = potential%ppl_radius
774 IF (PRESENT(ppnl_radius)) ppnl_radius = potential%ppnl_radius
775 IF (PRESENT(soc_present)) soc_present = potential%soc
776 IF (PRESENT(lppnl)) lppnl = potential%lppnl
777 IF (PRESENT(lprj_ppnl_max)) lprj_ppnl_max = potential%lprj_ppnl_max
778 IF (PRESENT(nexp_ppl)) nexp_ppl = potential%nexp_ppl
779 IF (PRESENT(nppnl)) nppnl = potential%nppnl
780 IF (PRESENT(nprj_ppnl_max)) nprj_ppnl_max = potential%nprj_ppnl_max
781 IF (PRESENT(z)) z = potential%z
782 IF (PRESENT(zeff)) zeff = potential%zeff
783 IF (PRESENT(zeff_correction)) zeff_correction = potential%zeff_correction
784 IF (PRESENT(ppl_present)) ppl_present = (potential%nexp_ppl > 0)
785 IF (PRESENT(ppnl_present)) ppnl_present = (potential%nppnl > 0)
786 IF (PRESENT(alpha_ppnl)) alpha_ppnl => potential%alpha_ppnl
787 IF (PRESENT(cexp_ppl)) cexp_ppl => potential%cexp_ppl
788 IF (PRESENT(elec_conf)) elec_conf => potential%elec_conf
789 IF (PRESENT(nprj_ppnl)) nprj_ppnl => potential%nprj_ppnl
790 IF (PRESENT(cprj)) cprj => potential%cprj
791 IF (PRESENT(cprj_ppnl)) cprj_ppnl => potential%cprj_ppnl
792 IF (PRESENT(hprj_ppnl)) hprj_ppnl => potential%hprj_ppnl
793 IF (PRESENT(kprj_ppnl)) kprj_ppnl => potential%kprj_ppnl
794 IF (PRESENT(vprj_ppnl)) vprj_ppnl => potential%vprj_ppnl
795 IF (PRESENT(wprj_ppnl)) wprj_ppnl => potential%wprj_ppnl
796
797 IF (PRESENT(lpot_present)) lpot_present = potential%lpotextended
798 IF (PRESENT(nexp_lpot)) nexp_lpot = potential%nexp_lpot
799 IF (PRESENT(alpha_lpot)) alpha_lpot => potential%alpha_lpot
800 IF (PRESENT(nct_lpot)) nct_lpot => potential%nct_lpot
801 IF (PRESENT(cval_lpot)) cval_lpot => potential%cval_lpot
802
803 IF (PRESENT(lsd_present)) lsd_present = potential%lsdpot
804 IF (PRESENT(nexp_lsd)) nexp_lsd = potential%nexp_lsd
805 IF (PRESENT(alpha_lsd)) alpha_lsd => potential%alpha_lsd
806 IF (PRESENT(nct_lsd)) nct_lsd => potential%nct_lsd
807 IF (PRESENT(cval_lsd)) cval_lsd => potential%cval_lsd
808
809 IF (PRESENT(nlcc_present)) nlcc_present = potential%nlcc
810 IF (PRESENT(nexp_nlcc)) nexp_nlcc = potential%nexp_nlcc
811 IF (PRESENT(alpha_nlcc)) alpha_nlcc => potential%alpha_nlcc
812 IF (PRESENT(nct_nlcc)) nct_nlcc => potential%nct_nlcc
813 IF (PRESENT(cval_nlcc)) cval_nlcc => potential%cval_nlcc
814
815 IF (PRESENT(monovalent)) monovalent = potential%monovalent
816
817 END SUBROUTINE get_gth_potential
818
819! **************************************************************************************************
820!> \brief ...
821!> \param potential ...
822!> \param name ...
823!> \param description ...
824!> \param aliases ...
825!> \param elec_conf ...
826!> \param z ...
827!> \param zeff ...
828!> \param zeff_correction ...
829!> \param alpha_core_charge ...
830!> \param ccore_charge ...
831!> \param core_charge_radius ...
832!> \param ppl_radius ...
833!> \param ppnl_radius ...
834!> \param ppl_present ...
835!> \param ppnl_present ...
836!> \param ppsl_present ...
837!> \param ecp_local ...
838!> \param n_local ...
839!> \param a_local ...
840!> \param c_local ...
841!> \param nloc ...
842!> \param nrloc ...
843!> \param aloc ...
844!> \param bloc ...
845!> \param ecp_semi_local ...
846!> \param sl_lmax ...
847!> \param npot ...
848!> \param nrpot ...
849!> \param apot ...
850!> \param bpot ...
851!> \param n_nonlocal ...
852!> \param nppnl ...
853!> \param lmax ...
854!> \param is_nonlocal ...
855!> \param a_nonlocal ...
856!> \param h_nonlocal ...
857!> \param c_nonlocal ...
858!> \param cprj_ppnl ...
859!> \param vprj_ppnl ...
860!> \param has_nlcc ...
861!> \param n_nlcc ...
862!> \param a_nlcc ...
863!> \param c_nlcc ...
864! **************************************************************************************************
865 SUBROUTINE get_sgp_potential(potential, name, description, aliases, elec_conf, &
866 z, zeff, zeff_correction, alpha_core_charge, &
867 ccore_charge, core_charge_radius, &
868 ppl_radius, ppnl_radius, ppl_present, ppnl_present, ppsl_present, &
869 ecp_local, n_local, a_local, c_local, &
870 nloc, nrloc, aloc, bloc, &
871 ecp_semi_local, sl_lmax, npot, nrpot, apot, bpot, &
872 n_nonlocal, nppnl, lmax, is_nonlocal, a_nonlocal, h_nonlocal, c_nonlocal, &
873 cprj_ppnl, vprj_ppnl, has_nlcc, n_nlcc, a_nlcc, c_nlcc)
874
875 TYPE(sgp_potential_type), INTENT(IN) :: potential
876 CHARACTER(LEN=default_string_length), &
877 INTENT(OUT), OPTIONAL :: name
878 CHARACTER(LEN=default_string_length), &
879 DIMENSION(4), INTENT(OUT), OPTIONAL :: description
880 CHARACTER(LEN=default_string_length), &
881 INTENT(OUT), OPTIONAL :: aliases
882 INTEGER, DIMENSION(:), OPTIONAL, POINTER :: elec_conf
883 INTEGER, INTENT(OUT), OPTIONAL :: z
884 REAL(KIND=dp), INTENT(OUT), OPTIONAL :: zeff, zeff_correction, &
885 alpha_core_charge, ccore_charge, &
886 core_charge_radius, ppl_radius, &
887 ppnl_radius
888 LOGICAL, INTENT(OUT), OPTIONAL :: ppl_present, ppnl_present, ppsl_present, &
889 ecp_local
890 INTEGER, INTENT(OUT), OPTIONAL :: n_local
891 REAL(KIND=dp), DIMENSION(:), OPTIONAL, POINTER :: a_local, c_local
892 INTEGER, INTENT(OUT), OPTIONAL :: nloc
893 INTEGER, DIMENSION(1:10), INTENT(OUT), OPTIONAL :: nrloc
894 REAL(dp), DIMENSION(1:10), INTENT(OUT), OPTIONAL :: aloc, bloc
895 LOGICAL, INTENT(OUT), OPTIONAL :: ecp_semi_local
896 INTEGER, INTENT(OUT), OPTIONAL :: sl_lmax
897 INTEGER, DIMENSION(0:10), OPTIONAL :: npot
898 INTEGER, DIMENSION(1:15, 0:10), OPTIONAL :: nrpot
899 REAL(dp), DIMENSION(1:15, 0:10), OPTIONAL :: apot, bpot
900 INTEGER, INTENT(OUT), OPTIONAL :: n_nonlocal, nppnl, lmax
901 LOGICAL, DIMENSION(0:5), OPTIONAL :: is_nonlocal
902 REAL(KIND=dp), DIMENSION(:), OPTIONAL, POINTER :: a_nonlocal
903 REAL(KIND=dp), DIMENSION(:, :), OPTIONAL, POINTER :: h_nonlocal
904 REAL(KIND=dp), DIMENSION(:, :, :), OPTIONAL, &
905 POINTER :: c_nonlocal
906 REAL(KIND=dp), DIMENSION(:, :), OPTIONAL, POINTER :: cprj_ppnl
907 REAL(KIND=dp), DIMENSION(:), OPTIONAL, POINTER :: vprj_ppnl
908 LOGICAL, INTENT(OUT), OPTIONAL :: has_nlcc
909 INTEGER, INTENT(OUT), OPTIONAL :: n_nlcc
910 REAL(KIND=dp), DIMENSION(:), OPTIONAL, POINTER :: a_nlcc, c_nlcc
911
912 IF (PRESENT(name)) name = potential%name
913 IF (PRESENT(aliases)) aliases = potential%aliases
914 IF (PRESENT(description)) description = potential%description
915
916 IF (PRESENT(elec_conf)) elec_conf => potential%elec_conf
917
918 IF (PRESENT(z)) z = potential%z
919 IF (PRESENT(zeff)) zeff = potential%zeff
920 IF (PRESENT(zeff_correction)) zeff_correction = potential%zeff_correction
921 IF (PRESENT(alpha_core_charge)) alpha_core_charge = potential%alpha_core_charge
922 IF (PRESENT(ccore_charge)) ccore_charge = potential%ccore_charge
923 IF (PRESENT(core_charge_radius)) core_charge_radius = potential%core_charge_radius
924
925 IF (PRESENT(ppl_radius)) ppl_radius = potential%ppl_radius
926 IF (PRESENT(ppnl_radius)) ppnl_radius = potential%ppnl_radius
927 IF (PRESENT(ppl_present)) THEN
928 ppl_present = (potential%nloc > 0 .OR. potential%n_local > 0)
929 END IF
930 IF (PRESENT(ppnl_present)) THEN
931 ppnl_present = any(potential%is_nonlocal)
932 END IF
933 IF (PRESENT(ppsl_present)) THEN
934 ppsl_present = potential%ecp_semi_local
935 END IF
936
937 IF (PRESENT(ecp_local)) ecp_local = potential%ecp_local
938 IF (PRESENT(n_local)) n_local = potential%n_local
939 IF (PRESENT(a_local)) a_local => potential%a_local
940 IF (PRESENT(c_local)) c_local => potential%c_local
941
942 IF (PRESENT(nloc)) nloc = potential%nloc
943 IF (PRESENT(nrloc)) nrloc = potential%nrloc
944 IF (PRESENT(aloc)) aloc = potential%aloc
945 IF (PRESENT(bloc)) bloc = potential%bloc
946
947 IF (PRESENT(ecp_semi_local)) ecp_semi_local = potential%ecp_semi_local
948 IF (PRESENT(sl_lmax)) sl_lmax = potential%sl_lmax
949 IF (PRESENT(npot)) npot = potential%npot
950 IF (PRESENT(nrpot)) nrpot = potential%nrpot
951 IF (PRESENT(apot)) apot = potential%apot
952 IF (PRESENT(bpot)) bpot = potential%bpot
953
954 IF (PRESENT(n_nonlocal)) n_nonlocal = potential%n_nonlocal
955 IF (PRESENT(nppnl)) nppnl = potential%nppnl
956 IF (PRESENT(lmax)) lmax = potential%lmax
957 IF (PRESENT(is_nonlocal)) is_nonlocal(:) = potential%is_nonlocal(:)
958 IF (PRESENT(a_nonlocal)) a_nonlocal => potential%a_nonlocal
959 IF (PRESENT(c_nonlocal)) c_nonlocal => potential%c_nonlocal
960 IF (PRESENT(h_nonlocal)) h_nonlocal => potential%h_nonlocal
961 IF (PRESENT(cprj_ppnl)) cprj_ppnl => potential%cprj_ppnl
962 IF (PRESENT(vprj_ppnl)) vprj_ppnl => potential%vprj_ppnl
963
964 IF (PRESENT(has_nlcc)) has_nlcc = potential%has_nlcc
965 IF (PRESENT(n_nlcc)) n_nlcc = potential%n_nlcc
966 IF (PRESENT(a_nlcc)) a_nlcc => potential%a_nlcc
967 IF (PRESENT(c_nlcc)) c_nlcc => potential%c_nlcc
968
969 END SUBROUTINE get_sgp_potential
970
971! **************************************************************************************************
972!> \brief Initialise the coefficients of the projectors of the non-local
973!> part of the GTH pseudopotential and the transformation matrices
974!> for Cartesian overlap integrals between the orbital basis
975!> functions and the projector functions.
976!> \param potential ...
977!> \date 16.10.2000
978!> \author MK
979!> \version 1.0
980! **************************************************************************************************
981 ELEMENTAL SUBROUTINE init_cprj_ppnl(potential)
982
983 TYPE(gth_potential_type), INTENT(INOUT) :: potential
984
985 INTEGER :: cpx, cpy, cpz, cx, cy, cz, ico, iprj, &
986 iprj_ppnl, l, lp, lprj_ppnl, nprj, px, &
987 py, pz
988 REAL(kind=dp) :: alpha_ppnl, cp
989
990 nprj = 0
991
992 DO l = 0, potential%lppnl
993 alpha_ppnl = potential%alpha_ppnl(l)
994 DO iprj_ppnl = 1, potential%nprj_ppnl(l)
995 lp = iprj_ppnl - 1
996 lprj_ppnl = l + 2*lp
997 cp = sqrt(2.0_dp**(2.0_dp*real(lprj_ppnl, dp) + 3.5_dp)* &
998 alpha_ppnl**(real(lprj_ppnl, dp) + 1.5_dp)/ &
999 (rootpi*dfac(2*lprj_ppnl + 1)))
1000 potential%cprj_ppnl(iprj_ppnl, l) = cp
1001 DO cx = 0, l
1002 DO cy = 0, l - cx
1003 cz = l - cx - cy
1004 iprj = nprj + co(cx, cy, cz)
1005 DO px = 0, lp
1006 DO py = 0, lp - px
1007 pz = lp - px - py
1008 cpx = cx + 2*px
1009 cpy = cy + 2*py
1010 cpz = cz + 2*pz
1011 ico = coset(cpx, cpy, cpz)
1012 potential%cprj(ico, iprj) = cp*fac(lp)/(fac(px)*fac(py)*fac(pz))
1013 END DO
1014 END DO
1015 END DO
1016 END DO
1017 nprj = nprj + nco(l)
1018 END DO
1019 END DO
1020
1021 END SUBROUTINE init_cprj_ppnl
1022
1023! **************************************************************************************************
1024!> \brief Initialise a GTH potential data set structure.
1025!> \param potential ...
1026!> \date 27.10.2000
1027!> \author MK
1028!> \version 1.0
1029! **************************************************************************************************
1030 SUBROUTINE init_gth_potential(potential)
1031
1032 TYPE(gth_potential_type), INTENT(IN), POINTER :: potential
1033
1034 IF (.NOT. ASSOCIATED(potential)) RETURN
1035
1036 IF (potential%nppnl > 0) THEN
1037
1038 ! Initialise the projector coefficients of the non-local part of the GTH pseudopotential
1039 ! and the transformation matrices "pgf" -> "prj_ppnl"
1040 CALL init_cprj_ppnl(potential)
1041
1042 ! Initialise the h(i,j) projector coefficients of the non-local part of the
1043 ! GTH pseudopotential
1044 CALL init_vprj_ppnl(potential)
1045
1046 END IF
1047
1048 END SUBROUTINE init_gth_potential
1049
1050! **************************************************************************************************
1051!> \brief Initialise the h(i,j) projector coefficients of the non-local part
1052!> of the GTH pseudopotential (and k(i,j) for SOC, see Hartwigsen, Goedecker, Hutter, PRB 1998).
1053!> \param potential ...
1054!> \date 24.10.2000
1055!> \author MK
1056!> \version 1.0
1057! **************************************************************************************************
1058 ELEMENTAL SUBROUTINE init_vprj_ppnl(potential)
1059
1060 TYPE(gth_potential_type), INTENT(INOUT) :: potential
1061
1062 INTEGER :: i, ico, iprj, iprj_ppnl, iso, j, jco, &
1063 jprj, jprj_ppnl, l, nprj
1064
1065 nprj = 0
1066
1067 DO l = 0, potential%lppnl
1068 DO iprj_ppnl = 1, potential%nprj_ppnl(l)
1069 iprj = nprj + (iprj_ppnl - 1)*nco(l)
1070 DO jprj_ppnl = 1, potential%nprj_ppnl(l)
1071 jprj = nprj + (jprj_ppnl - 1)*nco(l)
1072 DO ico = 1, nco(l)
1073 i = iprj + ico
1074 DO jco = 1, nco(l)
1075 j = jprj + jco
1076 DO iso = 1, nso(l)
1077 potential%vprj_ppnl(i, j) = potential%vprj_ppnl(i, j) + &
1078 orbtramat(l)%slm(iso, ico)* &
1079 potential%hprj_ppnl(iprj_ppnl, &
1080 jprj_ppnl, l)* &
1081 orbtramat(l)%slm(iso, jco)
1082 IF (potential%soc) THEN
1083 ! Transform spin-orbit part
1084 potential%wprj_ppnl(i, j) = potential%wprj_ppnl(i, j) + &
1085 orbtramat(l)%slm(iso, ico)* &
1086 potential%kprj_ppnl(iprj_ppnl, &
1087 jprj_ppnl, l)* &
1088 orbtramat(l)%slm(iso, jco)
1089 END IF
1090 END DO
1091 END DO
1092 END DO
1093 END DO
1094 END DO
1095 nprj = nprj + potential%nprj_ppnl(l)*nco(l)
1096 END DO
1097
1098 END SUBROUTINE init_vprj_ppnl
1099
1100! **************************************************************************************************
1101!> \brief ...
1102!> \param potential ...
1103!> \param itype ...
1104!> \param zeff ...
1105!> \param zeff_correction ...
1106! **************************************************************************************************
1107 PURE SUBROUTINE init_all_potential(potential, itype, zeff, zeff_correction)
1108
1109 TYPE(all_potential_type), INTENT(INOUT), POINTER :: potential
1110 CHARACTER(LEN=*), INTENT(IN), OPTIONAL :: itype
1111 REAL(kind=dp), INTENT(IN), OPTIONAL :: zeff, zeff_correction
1112
1113 INTEGER :: dz
1114
1115 IF (.NOT. ASSOCIATED(potential)) RETURN
1116
1117 IF (PRESENT(zeff)) potential%zeff = zeff
1118 IF (PRESENT(zeff_correction)) potential%zeff_correction = zeff_correction
1119 dz = potential%z - int(potential%zeff - potential%zeff_correction)
1120 SELECT CASE (dz)
1121 CASE DEFAULT
1122 CASE (2)
1123 potential%elec_conf(0) = potential%elec_conf(0) - 2
1124 CASE (10)
1125 potential%elec_conf(0) = potential%elec_conf(0) - 4
1126 potential%elec_conf(1) = potential%elec_conf(1) - 6
1127 CASE (18)
1128 potential%elec_conf(0) = potential%elec_conf(0) - 6
1129 potential%elec_conf(1) = potential%elec_conf(1) - 12
1130 CASE (28)
1131 potential%elec_conf(0) = potential%elec_conf(0) - 6
1132 potential%elec_conf(1) = potential%elec_conf(1) - 12
1133 potential%elec_conf(2) = potential%elec_conf(2) - 10
1134 CASE (30)
1135 potential%elec_conf(0) = potential%elec_conf(0) - 8
1136 potential%elec_conf(1) = potential%elec_conf(1) - 12
1137 potential%elec_conf(2) = potential%elec_conf(2) - 10
1138 CASE (36)
1139 potential%elec_conf(0) = potential%elec_conf(0) - 8
1140 potential%elec_conf(1) = potential%elec_conf(1) - 18
1141 potential%elec_conf(2) = potential%elec_conf(2) - 10
1142 CASE (46)
1143 potential%elec_conf(0) = potential%elec_conf(0) - 8
1144 potential%elec_conf(1) = potential%elec_conf(1) - 18
1145 potential%elec_conf(2) = potential%elec_conf(2) - 20
1146 CASE (48)
1147 potential%elec_conf(0) = potential%elec_conf(0) - 10
1148 potential%elec_conf(1) = potential%elec_conf(1) - 18
1149 potential%elec_conf(2) = potential%elec_conf(2) - 20
1150 CASE (54)
1151 potential%elec_conf(0) = potential%elec_conf(0) - 10
1152 potential%elec_conf(1) = potential%elec_conf(1) - 24
1153 potential%elec_conf(2) = potential%elec_conf(2) - 20
1154 CASE (68)
1155 potential%elec_conf(0) = potential%elec_conf(0) - 10
1156 potential%elec_conf(1) = potential%elec_conf(1) - 24
1157 potential%elec_conf(2) = potential%elec_conf(2) - 20
1158 potential%elec_conf(3) = potential%elec_conf(3) - 14
1159 CASE (78)
1160 potential%elec_conf(0) = potential%elec_conf(0) - 10
1161 potential%elec_conf(1) = potential%elec_conf(1) - 24
1162 potential%elec_conf(2) = potential%elec_conf(2) - 30
1163 potential%elec_conf(3) = potential%elec_conf(3) - 14
1164 CASE (80)
1165 potential%elec_conf(0) = potential%elec_conf(0) - 12
1166 potential%elec_conf(1) = potential%elec_conf(1) - 24
1167 potential%elec_conf(2) = potential%elec_conf(2) - 30
1168 potential%elec_conf(3) = potential%elec_conf(3) - 14
1169 CASE (86)
1170 potential%elec_conf(0) = potential%elec_conf(0) - 12
1171 potential%elec_conf(1) = potential%elec_conf(1) - 30
1172 potential%elec_conf(2) = potential%elec_conf(2) - 30
1173 potential%elec_conf(3) = potential%elec_conf(3) - 14
1174 CASE (100)
1175 potential%elec_conf(0) = potential%elec_conf(0) - 12
1176 potential%elec_conf(1) = potential%elec_conf(1) - 30
1177 potential%elec_conf(2) = potential%elec_conf(2) - 30
1178 potential%elec_conf(3) = potential%elec_conf(3) - 28
1179 END SELECT
1180
1181 IF (PRESENT(itype)) THEN
1182 IF (itype == "BARE") THEN
1183 potential%description(1) = "Bare Coulomb Potential"
1184 IF (dz > 0) THEN
1185 potential%description(2) = "Valence charge only"
1186 ELSE
1187 potential%description(2) = "Full atomic charge"
1188 END IF
1189 END IF
1190 END IF
1191
1192 END SUBROUTINE init_all_potential
1193! **************************************************************************************************
1194!> \brief Initialise a SGP potential data set structure.
1195!> \param potential ...
1196!> \version 1.0
1197! **************************************************************************************************
1198 SUBROUTINE init_sgp_potential(potential)
1199 TYPE(sgp_potential_type), INTENT(IN), POINTER :: potential
1200
1201 INTEGER :: i1, i2, j1, j2, l, la, lb, n1, n2, nnl, &
1202 nprj
1203 INTEGER, ALLOCATABLE, DIMENSION(:, :) :: ind1, ind2
1204 REAL(KIND=dp), DIMENSION(:, :), POINTER :: cprj, hnl
1205 REAL(KIND=dp), DIMENSION(:, :, :), POINTER :: cn
1206
1207 IF (ASSOCIATED(potential)) THEN
1208 IF (potential%nppnl > 0) THEN
1209 !
1210 IF (ASSOCIATED(potential%cprj_ppnl)) THEN
1211 DEALLOCATE (potential%cprj_ppnl)
1212 END IF
1213 nnl = potential%n_nonlocal
1214 nprj = 0
1215 DO l = 0, potential%lmax
1216 nprj = nprj + nnl*nso(l)
1217 END DO
1218 ALLOCATE (potential%cprj_ppnl(potential%nppnl, nprj))
1219 cprj => potential%cprj_ppnl
1220 cprj = 0.0_dp
1221 cn => potential%c_nonlocal
1222 !
1223 ALLOCATE (ind1(potential%nppnl, 3))
1224 n1 = 0
1225 DO i1 = 1, nnl
1226 DO la = 0, potential%lmax
1227 DO j1 = 1, nco(la)
1228 n1 = n1 + 1
1229 ind1(n1, 1) = la
1230 ind1(n1, 2) = j1
1231 ind1(n1, 3) = i1
1232 END DO
1233 END DO
1234 END DO
1235 !
1236 ALLOCATE (ind2(nprj, 3))
1237 n2 = 0
1238 DO i2 = 1, nnl
1239 DO lb = 0, potential%lmax
1240 DO j2 = 1, nso(lb)
1241 n2 = n2 + 1
1242 ind2(n2, 1) = lb
1243 ind2(n2, 2) = j2
1244 ind2(n2, 3) = i2
1245 END DO
1246 END DO
1247 END DO
1248 !
1249 DO n1 = 1, SIZE(ind1, 1)
1250 la = ind1(n1, 1)
1251 j1 = ind1(n1, 2)
1252 i1 = ind1(n1, 3)
1253 DO n2 = 1, SIZE(ind2, 1)
1254 lb = ind2(n2, 1)
1255 IF (la /= lb) cycle
1256 j2 = ind2(n2, 2)
1257 i2 = ind2(n2, 3)
1258 cprj(n1, n2) = orbtramat(la)%c2s(j2, j1)*cn(i1, i2, la)
1259 END DO
1260 END DO
1261 !
1262 hnl => potential%h_nonlocal
1263 IF (ASSOCIATED(potential%vprj_ppnl)) THEN
1264 DEALLOCATE (potential%vprj_ppnl)
1265 END IF
1266 ALLOCATE (potential%vprj_ppnl(nprj))
1267 potential%vprj_ppnl = 0.0_dp
1268 DO n2 = 1, SIZE(ind2, 1)
1269 lb = ind2(n2, 1)
1270 i2 = ind2(n2, 3)
1271 potential%vprj_ppnl(n2) = hnl(i2, lb)
1272 END DO
1273 !
1274 DEALLOCATE (ind1, ind2)
1275 END IF
1276 END IF
1277
1278 END SUBROUTINE init_sgp_potential
1279
1280! **************************************************************************************************
1281!> \brief Read an atomic all-electron potential data set.
1282!> \param element_symbol ...
1283!> \param potential_name ...
1284!> \param potential ...
1285!> \param zeff_correction ...
1286!> \param para_env ...
1287!> \param potential_file_name ...
1288!> \param potential_section ...
1289!> \param update_input ...
1290!> \date 14.05.2000
1291!> \author MK
1292!> \version 1.0
1293! **************************************************************************************************
1294 SUBROUTINE read_all_potential(element_symbol, potential_name, potential, zeff_correction, &
1295 para_env, potential_file_name, potential_section, update_input)
1296
1297 CHARACTER(LEN=*), INTENT(IN) :: element_symbol, potential_name
1298 TYPE(all_potential_type), INTENT(INOUT) :: potential
1299 REAL(KIND=dp), INTENT(IN) :: zeff_correction
1300 TYPE(mp_para_env_type), INTENT(IN), POINTER :: para_env
1301 CHARACTER(len=default_path_length), INTENT(IN) :: potential_file_name
1302 TYPE(section_vals_type), INTENT(IN), POINTER :: potential_section
1303 LOGICAL, INTENT(IN) :: update_input
1304
1305 CHARACTER(LEN=240) :: line
1306 CHARACTER(LEN=242) :: line2
1307 CHARACTER(len=5*default_string_length) :: line_att
1308 CHARACTER(LEN=LEN(element_symbol)) :: symbol
1309 CHARACTER(LEN=LEN(element_symbol)+2) :: symbol2
1310 CHARACTER(LEN=LEN(potential_name)) :: apname
1311 CHARACTER(LEN=LEN(potential_name)+2) :: apname2
1312 INTEGER :: irep, l, strlen1, strlen2
1313 INTEGER, DIMENSION(:), POINTER :: elec_conf
1314 LOGICAL :: found, is_ok, match, read_from_input
1315 REAL(KIND=dp) :: alpha, r
1316 TYPE(cp_parser_type), POINTER :: parser
1317 TYPE(cp_sll_val_type), POINTER :: list
1318 TYPE(val_type), POINTER :: val
1319
1320 line2 = ""
1321 symbol2 = ""
1322 apname2 = ""
1323 NULLIFY (parser)
1324 CALL cite_reference(krack2000)
1325
1326 potential%name = potential_name
1327 read_from_input = .false.
1328 CALL section_vals_get(potential_section, explicit=read_from_input)
1329 IF (.NOT. read_from_input) THEN
1330 ALLOCATE (parser)
1331 CALL parser_create(parser, potential_file_name, para_env=para_env)
1332 END IF
1333
1334 ! Search for the requested potential in the potential file
1335 ! until the potential is found or the end of file is reached
1336
1337 apname = potential_name
1338 symbol = element_symbol
1339 irep = 0
1340 search_loop: DO
1341 IF (read_from_input) THEN
1342 NULLIFY (list, val)
1343 found = .true.
1344 CALL section_vals_list_get(potential_section, "_DEFAULT_KEYWORD_", list=list)
1345 ELSE
1346 CALL parser_search_string(parser, trim(apname), .true., found, line)
1347 END IF
1348 IF (found) THEN
1349 CALL uppercase(symbol)
1350 CALL uppercase(apname)
1351
1352 IF (read_from_input) THEN
1353 match = .true.
1354 ELSE
1355 ! Check both the element symbol and the atomic potential name
1356 match = .false.
1357 CALL uppercase(line)
1358 line2 = " "//line//" "
1359 symbol2 = " "//trim(symbol)//" "
1360 apname2 = " "//trim(apname)//" "
1361 strlen1 = len_trim(symbol2) + 1
1362 strlen2 = len_trim(apname2) + 1
1363
1364 IF ((index(line2, symbol2(:strlen1)) > 0) .AND. &
1365 (index(line2, apname2(:strlen2)) > 0)) match = .true.
1366 END IF
1367 IF (match) THEN
1368 ! Read the electronic configuration
1369 NULLIFY (elec_conf)
1370 l = 0
1371 CALL reallocate(elec_conf, 0, l)
1372 IF (read_from_input) THEN
1373 is_ok = cp_sll_val_next(list, val)
1374 IF (.NOT. is_ok) &
1375 CALL cp_abort(__location__, &
1376 "Error reading the Potential from input file!")
1377 CALL val_get(val, c_val=line_att)
1378 READ (line_att, *) elec_conf(l)
1379 CALL remove_word(line_att)
1380 DO WHILE (len_trim(line_att) /= 0)
1381 l = l + 1
1382 CALL reallocate(elec_conf, 0, l)
1383 READ (line_att, *) elec_conf(l)
1384 CALL remove_word(line_att)
1385 END DO
1386 ELSE
1387 CALL parser_get_object(parser, elec_conf(l), newline=.true.)
1388 DO WHILE (parser_test_next_token(parser) == "INT")
1389 l = l + 1
1390 CALL reallocate(elec_conf, 0, l)
1391 CALL parser_get_object(parser, elec_conf(l))
1392 END DO
1393 irep = irep + 1
1394 IF (update_input) THEN
1395 WRITE (unit=line_att, fmt="(T8,*(1X,I0))") elec_conf(:)
1396 CALL section_vals_val_set(potential_section, "_DEFAULT_KEYWORD_", i_rep_val=irep, &
1397 c_val=trim(line_att))
1398 END IF
1399 END IF
1400
1401 CALL reallocate(potential%elec_conf, 0, l)
1402 potential%elec_conf(:) = elec_conf(:)
1403
1404 potential%zeff_correction = zeff_correction
1405 potential%zeff = real(sum(elec_conf), dp) + zeff_correction
1406
1407 DEALLOCATE (elec_conf)
1408
1409 ! Read r(loc) to define the exponent of the core charge
1410 ! distribution and calculate the corresponding coefficient
1411
1412 IF (read_from_input) THEN
1413 is_ok = cp_sll_val_next(list, val)
1414 IF (.NOT. is_ok) &
1415 CALL cp_abort(__location__, &
1416 "Error reading the Potential from input file!")
1417 CALL val_get(val, c_val=line_att)
1418 READ (line_att, *) r
1419 ELSE
1420 CALL parser_get_object(parser, r, newline=.true.)
1421 irep = irep + 1
1422 IF (update_input) THEN
1423 WRITE (unit=line_att, fmt="(T9,ES25.16E3)") r
1424 CALL section_vals_val_set(potential_section, "_DEFAULT_KEYWORD_", i_rep_val=irep, &
1425 c_val=trim(line_att))
1426 END IF
1427 END IF
1428 alpha = 1.0_dp/(2.0_dp*r**2)
1429
1430 potential%alpha_core_charge = alpha
1431 potential%ccore_charge = potential%zeff*sqrt((alpha/pi)**3)
1432
1433 EXIT search_loop
1434 END IF
1435 ELSE
1436 ! Stop program, if the end of file is reached
1437 CALL cp_abort(__location__, &
1438 "The requested atomic potential <"// &
1439 trim(potential_name)// &
1440 "> for element <"// &
1441 trim(symbol)// &
1442 "> was not found in the potential file <"// &
1443 trim(potential_file_name)//">")
1444 END IF
1445 END DO search_loop
1446
1447 IF (.NOT. read_from_input) THEN
1448 ! Dump the potential info in the potential section
1449 IF (match .AND. update_input) THEN
1450 irep = irep + 1
1451 WRITE (unit=line_att, fmt="(T9,A)") &
1452 "# Potential name: "//trim(adjustl(apname2(:strlen2)))// &
1453 " for element symbol: "//trim(adjustl(symbol2(:strlen1)))
1454 CALL section_vals_val_set(potential_section, "_DEFAULT_KEYWORD_", i_rep_val=irep, &
1455 c_val=trim(line_att))
1456 irep = irep + 1
1457 WRITE (unit=line_att, fmt="(T9,A)") &
1458 "# Potential read from the potential filename: "//trim(adjustl(potential_file_name))
1459 CALL section_vals_val_set(potential_section, "_DEFAULT_KEYWORD_", i_rep_val=irep, &
1460 c_val=trim(line_att))
1461 END IF
1462 CALL parser_release(parser)
1463 DEALLOCATE (parser)
1464 END IF
1465
1466 END SUBROUTINE read_all_potential
1467
1468! **************************************************************************************************
1469!> \brief Read an atomic local potential data set.
1470!> \param element_symbol ...
1471!> \param potential_name ...
1472!> \param potential ...
1473!> \param para_env ...
1474!> \param potential_file_name ...
1475!> \param potential_section ...
1476!> \param update_input ...
1477!> \date 24.12.2014
1478!> \author JGH
1479!> \version 1.0
1480! **************************************************************************************************
1481 SUBROUTINE read_local_potential(element_symbol, potential_name, potential, &
1482 para_env, potential_file_name, potential_section, update_input)
1483
1484 CHARACTER(LEN=*), INTENT(IN) :: element_symbol, potential_name
1485 TYPE(local_potential_type), INTENT(INOUT) :: potential
1486 TYPE(mp_para_env_type), INTENT(IN), POINTER :: para_env
1487 CHARACTER(len=default_path_length), INTENT(IN) :: potential_file_name
1488 TYPE(section_vals_type), INTENT(IN), POINTER :: potential_section
1489 LOGICAL, INTENT(IN) :: update_input
1490
1491 REAL(KIND=dp), PARAMETER :: eps_tpot = 1.0e-10_dp
1492
1493 CHARACTER(LEN=240) :: line
1494 CHARACTER(LEN=242) :: line2
1495 CHARACTER(len=5*default_string_length) :: line_att
1496 CHARACTER(LEN=LEN(element_symbol)) :: symbol
1497 CHARACTER(LEN=LEN(element_symbol)+2) :: symbol2
1498 CHARACTER(LEN=LEN(potential_name)) :: apname
1499 CHARACTER(LEN=LEN(potential_name)+2) :: apname2
1500 INTEGER :: igau, ipol, irep, l, ngau, npol, &
1501 strlen1, strlen2
1502 LOGICAL :: found, is_ok, match, read_from_input
1503 REAL(KIND=dp), DIMENSION(:), POINTER :: alpha
1504 REAL(KIND=dp), DIMENSION(:, :), POINTER :: cval
1505 TYPE(cp_parser_type), POINTER :: parser
1506 TYPE(cp_sll_val_type), POINTER :: list
1507 TYPE(val_type), POINTER :: val
1508
1509 line2 = ""
1510 symbol2 = ""
1511 apname2 = ""
1512 NULLIFY (parser, alpha, cval)
1513
1514 potential%name = potential_name
1515 read_from_input = .false.
1516 CALL section_vals_get(potential_section, explicit=read_from_input)
1517 IF (.NOT. read_from_input) THEN
1518 ALLOCATE (parser)
1519 CALL parser_create(parser, potential_file_name, para_env=para_env)
1520 END IF
1521
1522 ! Search for the requested potential in the potential file
1523 ! until the potential is found or the end of file is reached
1524
1525 apname = potential_name
1526 symbol = element_symbol
1527 irep = 0
1528 search_loop: DO
1529 IF (read_from_input) THEN
1530 NULLIFY (list, val)
1531 found = .true.
1532 CALL section_vals_list_get(potential_section, "_DEFAULT_KEYWORD_", list=list)
1533 ELSE
1534 CALL parser_search_string(parser, trim(apname), .true., found, line)
1535 END IF
1536 IF (found) THEN
1537 CALL uppercase(symbol)
1538 CALL uppercase(apname)
1539
1540 IF (read_from_input) THEN
1541 match = .true.
1542 ELSE
1543 ! Check both the element symbol and the atomic potential name
1544 match = .false.
1545 CALL uppercase(line)
1546 line2 = " "//line//" "
1547 symbol2 = " "//trim(symbol)//" "
1548 apname2 = " "//trim(apname)//" "
1549 strlen1 = len_trim(symbol2) + 1
1550 strlen2 = len_trim(apname2) + 1
1551
1552 IF ((index(line2, symbol2(:strlen1)) > 0) .AND. &
1553 (index(line2, apname2(:strlen2)) > 0)) match = .true.
1554 END IF
1555 IF (match) THEN
1556
1557 ! Read ngau and npol
1558 IF (read_from_input) THEN
1559 is_ok = cp_sll_val_next(list, val)
1560 IF (.NOT. is_ok) &
1561 CALL cp_abort(__location__, &
1562 "Error reading the Potential from input file!")
1563 CALL val_get(val, c_val=line_att)
1564 READ (line_att, *) ngau, npol
1565 CALL remove_word(line_att)
1566 ELSE
1567 CALL parser_get_object(parser, ngau, newline=.true.)
1568 CALL parser_get_object(parser, npol)
1569 irep = irep + 1
1570 IF (update_input) THEN
1571 WRITE (unit=line_att, fmt="(2(1X,I0))") ngau, npol
1572 CALL section_vals_val_set(potential_section, "_DEFAULT_KEYWORD_", i_rep_val=irep, &
1573 c_val=trim(line_att))
1574 END IF
1575 END IF
1576
1577 CALL reallocate(alpha, 1, ngau)
1578 CALL reallocate(cval, 1, ngau, 1, npol)
1579 DO igau = 1, ngau
1580 IF (read_from_input) THEN
1581 is_ok = cp_sll_val_next(list, val)
1582 IF (.NOT. is_ok) &
1583 CALL cp_abort(__location__, &
1584 "Error reading the Potential from input file!")
1585 CALL val_get(val, c_val=line_att)
1586 READ (line_att, *) alpha(igau), (cval(igau, ipol), ipol=1, npol)
1587 ELSE
1588 CALL parser_get_object(parser, alpha(igau), newline=.true.)
1589 DO ipol = 1, npol
1590 CALL parser_get_object(parser, cval(igau, ipol), newline=.false.)
1591 END DO
1592 irep = irep + 1
1593 IF (update_input) THEN
1594 WRITE (unit=line_att, fmt="(*(ES25.16E3))") alpha(igau), (cval(igau, ipol), ipol=1, npol)
1595 CALL section_vals_val_set(potential_section, "_DEFAULT_KEYWORD_", i_rep_val=irep, &
1596 c_val=trim(line_att))
1597 END IF
1598 END IF
1599 END DO
1600 alpha = 1.0_dp/(2.0_dp*alpha**2)
1601
1602 potential%ngau = ngau
1603 potential%npol = npol
1604
1605 potential%alpha => alpha
1606 potential%cval => cval
1607
1608 potential%radius = 0.0_dp
1609 DO igau = 1, ngau
1610 DO ipol = 1, npol
1611 l = 2*(ipol - 1)
1612 potential%radius = max(potential%radius, &
1613 exp_radius(l, alpha(igau), eps_tpot, cval(igau, ipol), &
1614 rlow=potential%radius))
1615 END DO
1616 END DO
1617
1618 EXIT search_loop
1619 END IF
1620 ELSE
1621 ! Stop program, if the end of file is reached
1622 CALL cp_abort(__location__, &
1623 "The requested local atomic potential <"// &
1624 trim(potential_name)// &
1625 "> for element <"// &
1626 trim(symbol)// &
1627 "> was not found in the potential file <"// &
1628 trim(potential_file_name)//">")
1629 END IF
1630 END DO search_loop
1631
1632 IF (.NOT. read_from_input) THEN
1633 ! Dump the potential info in the potential section
1634 IF (match .AND. update_input) THEN
1635 irep = irep + 1
1636 WRITE (unit=line_att, fmt="(A)") &
1637 "# Potential name: "//trim(adjustl(apname2(:strlen2)))// &
1638 " for element symbol: "//trim(adjustl(symbol2(:strlen1)))
1639 CALL section_vals_val_set(potential_section, "_DEFAULT_KEYWORD_", i_rep_val=irep, &
1640 c_val=trim(line_att))
1641 irep = irep + 1
1642 WRITE (unit=line_att, fmt="(A)") &
1643 "# Potential read from the potential filename: "//trim(adjustl(potential_file_name))
1644 CALL section_vals_val_set(potential_section, "_DEFAULT_KEYWORD_", i_rep_val=irep, &
1645 c_val=trim(line_att))
1646 END IF
1647 CALL parser_release(parser)
1648 DEALLOCATE (parser)
1649 END IF
1650
1651 END SUBROUTINE read_local_potential
1652
1653! **************************************************************************************************
1654!> \brief Read an atomic GTH potential data set.
1655!> \param element_symbol ...
1656!> \param potential_name ...
1657!> \param potential ...
1658!> \param zeff_correction ...
1659!> \param para_env ...
1660!> \param potential_file_name ...
1661!> \param potential_section ...
1662!> \param update_input ...
1663!> \param monovalent ...
1664!> \date 14.05.2000
1665!> \par Literature
1666!> - S. Goedecker, M. Teter and J. Hutter,
1667!> Phys. Rev. B 54, 1703 (1996)
1668!> - C. Hartwigsen, S. Goedecker and J. Hutter,
1669!> Phys. Rev. B 58, 3641 (1998)
1670!> \par History
1671!> - Add SOC key (27.06.2023, MK)
1672!> \author MK
1673!> \version 1.0
1674! **************************************************************************************************
1675 SUBROUTINE read_gth_potential(element_symbol, potential_name, potential, zeff_correction, &
1676 para_env, potential_file_name, potential_section, update_input, &
1677 monovalent)
1678
1679 CHARACTER(LEN=*), INTENT(IN) :: element_symbol, potential_name
1680 TYPE(gth_potential_type), INTENT(INOUT) :: potential
1681 REAL(KIND=dp), INTENT(IN) :: zeff_correction
1682 TYPE(mp_para_env_type), INTENT(IN), POINTER :: para_env
1683 CHARACTER(len=default_path_length), INTENT(IN) :: potential_file_name
1684 TYPE(section_vals_type), INTENT(IN), POINTER :: potential_section
1685 LOGICAL, INTENT(IN) :: update_input
1686 LOGICAL, INTENT(IN), OPTIONAL :: monovalent
1687
1688 CHARACTER(LEN=240) :: line
1689 CHARACTER(LEN=242) :: line2
1690 CHARACTER(len=5*default_string_length) :: line_att
1691 CHARACTER(LEN=LEN(element_symbol)) :: symbol
1692 CHARACTER(LEN=LEN(element_symbol)+2) :: symbol2
1693 CHARACTER(LEN=LEN(potential_name)) :: apname
1694 CHARACTER(LEN=LEN(potential_name)+2) :: apname2
1695 INTEGER :: i, ic, ipot, irep, istr, j, l, lppnl, &
1696 lprj_ppnl_max, maxlppl, n, nppnl, &
1697 nprj_ppnl, nprj_ppnl_max, strlen1, &
1698 strlen2
1699 INTEGER, DIMENSION(:), POINTER :: elec_conf
1700 LOGICAL :: found, is_ok, match, read_from_input
1701 REAL(KIND=dp) :: alpha, ci, r, rc2
1702 REAL(KIND=dp), DIMENSION(:), POINTER :: tmp_vals
1703 REAL(KIND=dp), DIMENSION(:, :, :), POINTER :: hprj_ppnl, kprj_ppnl
1704 TYPE(cp_parser_type), POINTER :: parser
1705 TYPE(cp_sll_val_type), POINTER :: list
1706 TYPE(val_type), POINTER :: val
1707
1708 line2 = ""
1709 symbol2 = ""
1710 apname2 = ""
1711 NULLIFY (parser, tmp_vals)
1712 CALL cite_reference(goedecker1996)
1713 CALL cite_reference(hartwigsen1998)
1714 CALL cite_reference(krack2005)
1715
1716 potential%monovalent = .false.
1717 IF (PRESENT(monovalent)) potential%monovalent = monovalent
1718
1719 potential%name = potential_name
1720 potential%aliases = potential_name
1721 read_from_input = .false.
1722 CALL section_vals_get(potential_section, explicit=read_from_input)
1723 IF (.NOT. read_from_input) THEN
1724 ALLOCATE (parser)
1725 CALL parser_create(parser, potential_file_name, para_env=para_env)
1726 END IF
1727
1728 ! Initialize extended form
1729 potential%lpotextended = .false.
1730 potential%nexp_lpot = 0
1731 potential%lsdpot = .false.
1732 potential%nexp_lsd = 0
1733 potential%nlcc = .false.
1734 potential%nexp_nlcc = 0
1735
1736 ! Search for the requested potential in the potential file
1737 ! until the potential is found or the end of file is reached
1738 apname = potential_name
1739 symbol = element_symbol
1740 irep = 0
1741 search_loop: DO
1742 IF (read_from_input) THEN
1743 NULLIFY (list, val)
1744 found = .true.
1745 CALL section_vals_list_get(potential_section, "_DEFAULT_KEYWORD_", list=list)
1746 ELSE
1747 CALL parser_search_string(parser, trim(apname), .true., found, line)
1748 END IF
1749 IF (found) THEN
1750 CALL uppercase(symbol)
1751 CALL uppercase(apname)
1752 IF (read_from_input) THEN
1753 match = .true.
1754 ELSE
1755 ! Check both the element symbol and the atomic potential name
1756 match = .false.
1757 CALL uppercase(line)
1758 line2 = " "//line//" "
1759 symbol2 = " "//trim(symbol)//" "
1760 apname2 = " "//trim(apname)//" "
1761 strlen1 = len_trim(symbol2) + 1
1762 strlen2 = len_trim(apname2) + 1
1763 i = index(line2, symbol2(:strlen1))
1764 j = index(line2, apname2(:strlen2))
1765 IF (i > 0 .AND. j > 0) THEN
1766 match = .true.
1767 i = i + 1 + index(line2(i + 1:), " ")
1768 potential%aliases = line2(i:) ! copy all names into aliases field
1769 END IF
1770 END IF
1771 IF (match) THEN
1772 ! Read the electronic configuration
1773 NULLIFY (elec_conf)
1774 l = 0
1775 CALL reallocate(elec_conf, 0, l)
1776 IF (read_from_input) THEN
1777 is_ok = cp_sll_val_next(list, val)
1778 IF (.NOT. is_ok) &
1779 CALL cp_abort(__location__, &
1780 "Error while reading GTH potential from input file")
1781 CALL val_get(val, c_val=line_att)
1782 READ (line_att, *) elec_conf(l)
1783 CALL remove_word(line_att)
1784 DO WHILE (len_trim(line_att) /= 0)
1785 l = l + 1
1786 CALL reallocate(elec_conf, 0, l)
1787 READ (line_att, *) elec_conf(l)
1788 CALL remove_word(line_att)
1789 END DO
1790 ELSE
1791 CALL parser_get_object(parser, elec_conf(l), newline=.true.)
1792 DO WHILE (parser_test_next_token(parser) == "INT")
1793 l = l + 1
1794 CALL reallocate(elec_conf, 0, l)
1795 CALL parser_get_object(parser, elec_conf(l))
1796 END DO
1797 irep = irep + 1
1798 IF (update_input) THEN
1799 WRITE (unit=line_att, fmt="(T8,*(1X,I0))") elec_conf(:)
1800 CALL section_vals_val_set(potential_section, "_DEFAULT_KEYWORD_", i_rep_val=irep, &
1801 c_val=trim(line_att))
1802 END IF
1803 END IF
1804
1805 CALL reallocate(potential%elec_conf, 0, l)
1806 IF (potential%monovalent) THEN
1807 potential%elec_conf(0) = 1
1808 ELSE
1809 potential%elec_conf(:) = elec_conf(:)
1810 END IF
1811
1812 potential%zeff_correction = zeff_correction
1813 potential%zeff = real(sum(potential%elec_conf), dp) + zeff_correction
1814
1815 DEALLOCATE (elec_conf)
1816
1817 ! Read r(loc) to define the exponent of the core charge
1818 ! distribution and calculate the corresponding coefficient
1819 IF (read_from_input) THEN
1820 is_ok = cp_sll_val_next(list, val)
1821 IF (.NOT. is_ok) &
1822 CALL cp_abort(__location__, &
1823 "Error while reading GTH potential from input file")
1824 CALL val_get(val, c_val=line_att)
1825 READ (line_att, *) r
1826 CALL remove_word(line_att)
1827 ELSE
1828 line_att = ""
1829 CALL parser_get_object(parser, r, newline=.true.)
1830 istr = len_trim(line_att) + 1
1831 WRITE (unit=line_att(istr:), fmt="(T9,ES25.16E3)") r
1832 END IF
1833 alpha = 1.0_dp/(2.0_dp*r**2)
1834
1835 potential%alpha_core_charge = alpha
1836 potential%ccore_charge = potential%zeff*sqrt((alpha/pi)**3)
1837
1838 potential%alpha_ppl = alpha
1839 potential%cerf_ppl = potential%zeff*sqrt((alpha/pi)**3)
1840
1841 ! Read the parameters for the local part of the GTH pseudopotential (ppl)
1842 IF (read_from_input) THEN
1843 READ (line_att, *) n
1844 CALL remove_word(line_att)
1845 ELSE
1846 CALL parser_get_object(parser, n)
1847 istr = len_trim(line_att) + 1
1848 WRITE (unit=line_att(istr:), fmt="(1X,I0)") n
1849 END IF
1850 potential%nexp_ppl = n
1851 CALL reallocate(potential%cexp_ppl, 1, n)
1852
1853 DO i = 1, n
1854 IF (read_from_input) THEN
1855 READ (line_att, *) ci
1856 CALL remove_word(line_att)
1857 ELSE
1858 CALL parser_get_object(parser, ci)
1859 istr = len_trim(line_att) + 1
1860 WRITE (unit=line_att(istr:), fmt="(ES25.16E3)") ci
1861 END IF
1862 rc2 = (2.0_dp*potential%alpha_ppl)
1863 potential%cexp_ppl(i) = rc2**(i - 1)*ci
1864 END DO
1865
1866 IF (.NOT. read_from_input) THEN
1867 irep = irep + 1
1868 IF (update_input) THEN
1869 CALL section_vals_val_set(potential_section, "_DEFAULT_KEYWORD_", i_rep_val=irep, &
1870 c_val=trim(line_att))
1871 END IF
1872 line_att = ""
1873 ELSE
1874 IF (len_trim(line_att) /= 0) THEN
1875 CALL cp_abort(__location__, &
1876 "Error while reading GTH potential from input file")
1877 END IF
1878 END IF
1879 maxlppl = 2*(n - 1)
1880
1881 IF (maxlppl > -1) CALL init_orbital_pointers(maxlppl)
1882
1883 ! Read extended form of GTH pseudopotential
1884 ! local potential, NLCC, LSD potential, spin-orbit coupling (SOC)
1885 IF (read_from_input) THEN
1886 read_keywords_from_input: DO
1887 is_ok = cp_sll_val_next(list, val)
1888 cpassert(is_ok)
1889 CALL val_get(val, c_val=line_att)
1890 IF (index(line_att, "LPOT") /= 0) THEN
1891 potential%lpotextended = .true.
1892 CALL remove_word(line_att)
1893 READ (line_att, *) potential%nexp_lpot
1894 n = potential%nexp_lpot
1895 maxlppl = 2*(n - 1)
1896 IF (maxlppl > -1) CALL init_orbital_pointers(maxlppl)
1897 NULLIFY (potential%alpha_lpot, potential%nct_lpot, potential%cval_lpot)
1898 CALL reallocate(potential%alpha_lpot, 1, n)
1899 CALL reallocate(potential%nct_lpot, 1, n)
1900 CALL reallocate(potential%cval_lpot, 1, 4, 1, n)
1901 DO ipot = 1, potential%nexp_lpot
1902 is_ok = cp_sll_val_next(list, val)
1903 cpassert(is_ok)
1904 CALL val_get(val, c_val=line_att)
1905 READ (line_att, *) r
1906 potential%alpha_lpot(ipot) = 0.5_dp/(r*r)
1907 CALL remove_word(line_att)
1908 READ (line_att, *) potential%nct_lpot(ipot)
1909 CALL remove_word(line_att)
1910 DO ic = 1, potential%nct_lpot(ipot)
1911 READ (line_att, *) ci
1912 rc2 = (2._dp*potential%alpha_lpot(ipot))**(ic - 1)
1913 potential%cval_lpot(ic, ipot) = ci*rc2
1914 CALL remove_word(line_att)
1915 END DO
1916 END DO
1917 ELSE IF (index(line_att, "NLCC") /= 0) THEN
1918 potential%nlcc = .true.
1919 CALL remove_word(line_att)
1920 READ (line_att, *) potential%nexp_nlcc
1921 n = potential%nexp_nlcc
1922 NULLIFY (potential%alpha_nlcc, potential%nct_nlcc, potential%cval_nlcc)
1923 CALL reallocate(potential%alpha_nlcc, 1, n)
1924 CALL reallocate(potential%nct_nlcc, 1, n)
1925 CALL reallocate(potential%cval_nlcc, 1, 4, 1, n)
1926 DO ipot = 1, potential%nexp_nlcc
1927 is_ok = cp_sll_val_next(list, val)
1928 cpassert(is_ok)
1929 CALL val_get(val, c_val=line_att)
1930 READ (line_att, *) potential%alpha_nlcc(ipot)
1931 CALL remove_word(line_att)
1932 READ (line_att, *) potential%nct_nlcc(ipot)
1933 CALL remove_word(line_att)
1934 DO ic = 1, potential%nct_nlcc(ipot)
1935 READ (line_att, *) potential%cval_nlcc(ic, ipot)
1936 ! Make it compatible with BigDFT style
1937 potential%cval_nlcc(ic, ipot) = potential%cval_nlcc(ic, ipot)/(4.0_dp*pi)
1938 CALL remove_word(line_att)
1939 END DO
1940 END DO
1941 ELSE IF (index(line_att, "LSD") /= 0) THEN
1942 potential%lsdpot = .true.
1943 CALL remove_word(line_att)
1944 READ (line_att, *) potential%nexp_lsd
1945 n = potential%nexp_lsd
1946 NULLIFY (potential%alpha_lsd, potential%nct_lsd, potential%cval_lsd)
1947 CALL reallocate(potential%alpha_lsd, 1, n)
1948 CALL reallocate(potential%nct_lsd, 1, n)
1949 CALL reallocate(potential%cval_lsd, 1, 4, 1, n)
1950 DO ipot = 1, potential%nexp_lsd
1951 is_ok = cp_sll_val_next(list, val)
1952 cpassert(is_ok)
1953 CALL val_get(val, c_val=line_att)
1954 READ (line_att, *) r
1955 potential%alpha_lsd(ipot) = 0.5_dp/(r*r)
1956 CALL remove_word(line_att)
1957 READ (line_att, *) potential%nct_lsd(ipot)
1958 CALL remove_word(line_att)
1959 DO ic = 1, potential%nct_lsd(ipot)
1960 READ (line_att, *) ci
1961 rc2 = (2._dp*potential%alpha_lsd(ipot))**(ic - 1)
1962 potential%cval_lsd(ic, ipot) = ci*rc2
1963 CALL remove_word(line_att)
1964 END DO
1965 END DO
1966 ELSE
1967 EXIT read_keywords_from_input
1968 END IF
1969 END DO read_keywords_from_input
1970 ELSE
1971 read_keywords: DO
1972 CALL parser_get_next_line(parser, 1)
1973 IF (parser_test_next_token(parser) == "INT") THEN
1974 EXIT read_keywords
1975 ELSE IF (parser_test_next_token(parser) == "STR") THEN
1976 CALL parser_get_object(parser, line)
1977 IF (index(line, "LPOT") /= 0) THEN
1978 ! Local potential
1979 potential%lpotextended = .true.
1980 CALL parser_get_object(parser, potential%nexp_lpot)
1981 n = potential%nexp_lpot
1982 NULLIFY (potential%alpha_lpot, potential%nct_lpot, potential%cval_lpot)
1983 CALL reallocate(potential%alpha_lpot, 1, n)
1984 CALL reallocate(potential%nct_lpot, 1, n)
1985 CALL reallocate(potential%cval_lpot, 1, 4, 1, n)
1986 ! Add to input section
1987 irep = irep + 1
1988 IF (update_input) THEN
1989 WRITE (unit=line_att, fmt="(T9,A,1X,I0)") "LPOT", n
1990 CALL section_vals_val_set(potential_section, "_DEFAULT_KEYWORD_", i_rep_val=irep, &
1991 c_val=trim(line_att))
1992 END IF
1993 DO ipot = 1, potential%nexp_lpot
1994 CALL parser_get_object(parser, r, newline=.true.)
1995 potential%alpha_lpot(ipot) = 0.5_dp/(r*r)
1996 CALL parser_get_object(parser, potential%nct_lpot(ipot))
1997 CALL reallocate(tmp_vals, 1, potential%nct_lpot(ipot))
1998 DO ic = 1, potential%nct_lpot(ipot)
1999 CALL parser_get_object(parser, ci)
2000 tmp_vals(ic) = ci
2001 rc2 = (2._dp*potential%alpha_lpot(ipot))**(ic - 1)
2002 potential%cval_lpot(ic, ipot) = ci*rc2
2003 END DO
2004 ! Add to input section
2005 irep = irep + 1
2006 IF (update_input) THEN
2007 WRITE (unit=line_att, fmt="(T9,ES25.16E3,1X,I0,*(ES25.16E3))") &
2008 r, potential%nct_lpot(ipot), tmp_vals(1:potential%nct_lpot(ipot))
2009 CALL section_vals_val_set(potential_section, "_DEFAULT_KEYWORD_", i_rep_val=irep, &
2010 c_val=trim(line_att))
2011 END IF
2012 END DO
2013 ELSE IF (index(line, "NLCC") /= 0) THEN
2014 ! NLCC
2015 potential%nlcc = .true.
2016 CALL parser_get_object(parser, potential%nexp_nlcc)
2017 n = potential%nexp_nlcc
2018 NULLIFY (potential%alpha_nlcc, potential%nct_nlcc, potential%cval_nlcc)
2019 CALL reallocate(potential%alpha_nlcc, 1, n)
2020 CALL reallocate(potential%nct_nlcc, 1, n)
2021 CALL reallocate(potential%cval_nlcc, 1, 4, 1, n)
2022 ! Add to input section
2023 WRITE (unit=line_att, fmt="(T9,A,1X,I0)") "NLCC", n
2024 irep = irep + 1
2025 CALL section_vals_val_set(potential_section, "_DEFAULT_KEYWORD_", i_rep_val=irep, &
2026 c_val=trim(line_att))
2027 DO ipot = 1, potential%nexp_nlcc
2028 CALL parser_get_object(parser, potential%alpha_nlcc(ipot), newline=.true.)
2029 CALL parser_get_object(parser, potential%nct_nlcc(ipot))
2030 CALL reallocate(tmp_vals, 1, potential%nct_nlcc(ipot))
2031 DO ic = 1, potential%nct_nlcc(ipot)
2032 CALL parser_get_object(parser, potential%cval_nlcc(ic, ipot))
2033 tmp_vals(ic) = potential%cval_nlcc(ic, ipot)
2034 ! Make it compatible with BigDFT style
2035 potential%cval_nlcc(ic, ipot) = potential%cval_nlcc(ic, ipot)/(4.0_dp*pi)
2036 END DO
2037 ! Add to input section
2038 irep = irep + 1
2039 IF (update_input) THEN
2040 WRITE (unit=line_att, fmt="(T9,ES25.16E3,1X,I0,*(ES25.16E3))") &
2041 potential%alpha_nlcc(ipot), potential%nct_nlcc(ipot), &
2042 tmp_vals(1:potential%nct_nlcc(ipot))
2043 CALL section_vals_val_set(potential_section, "_DEFAULT_KEYWORD_", i_rep_val=irep, &
2044 c_val=trim(line_att))
2045 END IF
2046 END DO
2047 ELSE IF (index(line, "LSD") /= 0) THEN
2048 ! LSD potential
2049 potential%lsdpot = .true.
2050 CALL parser_get_object(parser, potential%nexp_lsd)
2051 n = potential%nexp_lsd
2052 NULLIFY (potential%alpha_lsd, potential%nct_lsd, potential%cval_lsd)
2053 CALL reallocate(potential%alpha_lsd, 1, n)
2054 CALL reallocate(potential%nct_lsd, 1, n)
2055 CALL reallocate(potential%cval_lsd, 1, 4, 1, n)
2056 ! Add to input section
2057 irep = irep + 1
2058 IF (update_input) THEN
2059 WRITE (unit=line_att, fmt="(T9,A,1X,I0)") "LSD", n
2060 CALL section_vals_val_set(potential_section, "_DEFAULT_KEYWORD_", i_rep_val=irep, &
2061 c_val=trim(line_att))
2062 END IF
2063 DO ipot = 1, potential%nexp_lsd
2064 CALL parser_get_object(parser, r, newline=.true.)
2065 potential%alpha_lsd(ipot) = 0.5_dp/(r*r)
2066 CALL parser_get_object(parser, potential%nct_lsd(ipot))
2067 CALL reallocate(tmp_vals, 1, potential%nct_lsd(ipot))
2068 DO ic = 1, potential%nct_lsd(ipot)
2069 CALL parser_get_object(parser, ci)
2070 tmp_vals(ic) = ci
2071 rc2 = (2._dp*potential%alpha_lsd(ipot))**(ic - 1)
2072 potential%cval_lsd(ic, ipot) = ci*rc2
2073 END DO
2074 ! Add to input section
2075 irep = irep + 1
2076 IF (update_input) THEN
2077 WRITE (unit=line_att, fmt="(T9,ES25.16E3,1X,I0,*(ES25.16E3))") r, potential%nct_lsd(ipot), &
2078 tmp_vals(1:potential%nct_lsd(ipot))
2079 CALL section_vals_val_set(potential_section, "_DEFAULT_KEYWORD_", i_rep_val=irep, &
2080 c_val=trim(line_att))
2081 END IF
2082 END DO
2083 ELSE
2084 CALL cp_abort(__location__, &
2085 "Syntax error for <"// &
2086 trim(element_symbol)// &
2087 "> in the atomic potential <"// &
2088 trim(potential_name)// &
2089 "> potential file <"// &
2090 trim(potential_file_name)//">: "// &
2091 "Expected LPOT/NLCC/LSD keyword, got: <"// &
2092 trim(line)//">")
2093 END IF
2094 ELSE
2095 CALL parser_get_object(parser, line)
2096 CALL cp_abort(__location__, &
2097 "Syntax error for <"// &
2098 trim(element_symbol)// &
2099 "> in the atomic potential <"// &
2100 trim(potential_name)// &
2101 "> potential file <"// &
2102 trim(potential_file_name)//">: "// &
2103 "Expected LPOT/NLCC/LSD keyword or INTEGER, got: <"// &
2104 trim(line)//">")
2105 END IF
2106 END DO read_keywords
2107 END IF
2108
2109 ! Read the parameters for the non-local part of the GTH pseudopotential (ppnl)
2110 IF (read_from_input) THEN
2111 READ (line_att, *) n
2112 CALL remove_word(line_att)
2113 IF (index(line_att, "SOC") /= 0) THEN
2114 potential%soc = .true.
2115 CALL remove_word(line_att)
2116 END IF
2117 ELSE
2118 CALL parser_get_object(parser, n)
2119 IF (parser_test_next_token(parser) == "STR") THEN
2120 CALL parser_get_object(parser, line)
2121 IF (index(line, "SOC") /= 0) potential%soc = .true.
2122 END IF
2123 irep = irep + 1
2124 IF (update_input) THEN
2125 IF (potential%soc) THEN
2126 WRITE (unit=line_att, fmt="(T9,I0,2X,A)") n, "SOC"
2127 ELSE
2128 WRITE (unit=line_att, fmt="(T9,I0)") n
2129 END IF
2130 CALL section_vals_val_set(potential_section, "_DEFAULT_KEYWORD_", i_rep_val=irep, &
2131 c_val=trim(line_att))
2132 END IF
2133 END IF
2134 potential%lppnl = n - 1
2135 potential%nppnl = 0
2136
2137 potential%lprj_ppnl_max = n - 1
2138 potential%nprj_ppnl_max = 0
2139
2140 IF (n > 0) THEN
2141
2142 lppnl = potential%lppnl
2143 nppnl = potential%nppnl
2144
2145 CALL init_orbital_pointers(lppnl)
2146
2147 NULLIFY (hprj_ppnl, kprj_ppnl)
2148
2149 ! Load the parameter for n non-local projectors
2150
2151 CALL reallocate(potential%alpha_ppnl, 0, lppnl)
2152 CALL reallocate(potential%nprj_ppnl, 0, lppnl)
2153
2154 lprj_ppnl_max = -1
2155 nprj_ppnl_max = 0
2156
2157 DO l = 0, lppnl
2158 IF (read_from_input) THEN
2159 is_ok = cp_sll_val_next(list, val)
2160 IF (.NOT. is_ok) &
2161 CALL cp_abort(__location__, &
2162 "Error while reading GTH potential from input file")
2163 CALL val_get(val, c_val=line_att)
2164 READ (line_att, *) r
2165 CALL remove_word(line_att)
2166 READ (line_att, *) nprj_ppnl
2167 CALL remove_word(line_att)
2168 ELSE
2169 line_att = ""
2170 CALL parser_get_object(parser, r, newline=.true.)
2171 CALL parser_get_object(parser, nprj_ppnl)
2172 istr = len_trim(line_att) + 1
2173 WRITE (unit=line_att(istr:), fmt="(T9,ES25.16E3,1X,I0)") r, nprj_ppnl
2174 END IF
2175 IF (r == 0.0_dp .AND. nprj_ppnl /= 0) THEN
2176 CALL cp_abort(__location__, &
2177 "An error was detected in the atomic potential <"// &
2178 trim(potential_name)// &
2179 "> potential file <"// &
2180 trim(potential_file_name)//">")
2181 END IF
2182 potential%alpha_ppnl(l) = 0.0_dp
2183 IF (r /= 0.0_dp .AND. n /= 0) potential%alpha_ppnl(l) = 1.0_dp/(2.0_dp*r**2)
2184 potential%nprj_ppnl(l) = nprj_ppnl
2185 nppnl = nppnl + nprj_ppnl*nco(l)
2186 IF (nprj_ppnl > nprj_ppnl_max) THEN
2187 nprj_ppnl_max = nprj_ppnl
2188 CALL reallocate(hprj_ppnl, 1, nprj_ppnl_max, &
2189 1, nprj_ppnl_max, &
2190 0, lppnl)
2191 CALL reallocate(kprj_ppnl, 1, nprj_ppnl_max, &
2192 1, nprj_ppnl_max, &
2193 0, lppnl)
2194 END IF
2195 DO i = 1, nprj_ppnl
2196 IF (i == 1) THEN
2197 IF (read_from_input) THEN
2198 READ (line_att, *) hprj_ppnl(i, i, l)
2199 CALL remove_word(line_att)
2200 ELSE
2201 CALL parser_get_object(parser, hprj_ppnl(i, i, l))
2202 istr = len_trim(line_att) + 1
2203 WRITE (unit=line_att(istr:), fmt="(ES25.16E3)") hprj_ppnl(i, i, l)
2204 END IF
2205 ELSE
2206 IF (read_from_input) THEN
2207 IF (len_trim(line_att) /= 0) &
2208 CALL cp_abort(__location__, &
2209 "Error while reading GTH potential from input file")
2210 is_ok = cp_sll_val_next(list, val)
2211 IF (.NOT. is_ok) &
2212 CALL cp_abort(__location__, &
2213 "Error while reading GTH potential from input file")
2214 CALL val_get(val, c_val=line_att)
2215 READ (line_att, *) hprj_ppnl(i, i, l)
2216 CALL remove_word(line_att)
2217 ELSE
2218 IF (update_input) THEN
2219 irep = irep + 1
2220 CALL section_vals_val_set(potential_section, "_DEFAULT_KEYWORD_", i_rep_val=irep, &
2221 c_val=trim(line_att))
2222 END IF
2223 line_att = ""
2224 CALL parser_get_object(parser, hprj_ppnl(i, i, l), newline=.true.)
2225 istr = len_trim(line_att) + 1
2226 WRITE (unit=line_att(istr:), fmt="(T36,A,ES25.16E3)") &
2227 repeat(" ", 25*(i - 1)), hprj_ppnl(i, i, l)
2228 END IF
2229 END IF
2230 DO j = i + 1, nprj_ppnl
2231 IF (read_from_input) THEN
2232 READ (line_att, *) hprj_ppnl(i, j, l)
2233 CALL remove_word(line_att)
2234 ELSE
2235 CALL parser_get_object(parser, hprj_ppnl(i, j, l))
2236 istr = len_trim(line_att) + 1
2237 WRITE (unit=line_att(istr:), fmt="(ES25.16E3)") hprj_ppnl(i, j, l)
2238 END IF
2239 END DO
2240 END DO
2241 IF (.NOT. read_from_input) THEN
2242 IF (update_input) THEN
2243 irep = irep + 1
2244 CALL section_vals_val_set(potential_section, "_DEFAULT_KEYWORD_", i_rep_val=irep, &
2245 c_val=trim(line_att))
2246 END IF
2247 line_att = ""
2248 ELSE
2249 IF (len_trim(line_att) /= 0) THEN
2250 CALL cp_abort(__location__, &
2251 "Error while reading GTH potential from input file")
2252 END IF
2253 END IF
2254 IF (nprj_ppnl > 1) THEN
2255 CALL symmetrize_matrix(hprj_ppnl(:, :, l), "upper_to_lower")
2256 END IF
2257 IF (potential%soc .AND. (l > 0)) THEN
2258 ! Read non-local parameters for spin-orbit coupling
2259 DO i = 1, nprj_ppnl
2260 IF (read_from_input) THEN
2261 IF (len_trim(line_att) /= 0) &
2262 CALL cp_abort(__location__, &
2263 "Error while reading GTH potential from input file")
2264 is_ok = cp_sll_val_next(list, val)
2265 IF (.NOT. is_ok) &
2266 CALL cp_abort(__location__, &
2267 "Error while reading GTH potential from input file")
2268 CALL val_get(val, c_val=line_att)
2269 READ (line_att, *) kprj_ppnl(i, i, l)
2270 CALL remove_word(line_att)
2271 ELSE
2272 IF (i > 1 .AND. update_input) THEN
2273 irep = irep + 1
2274 CALL section_vals_val_set(potential_section, "_DEFAULT_KEYWORD_", i_rep_val=irep, &
2275 c_val=trim(line_att))
2276 END IF
2277 line_att = ""
2278 CALL parser_get_object(parser, kprj_ppnl(i, i, l), newline=.true.)
2279 istr = len_trim(line_att) + 1
2280 WRITE (unit=line_att(istr:), fmt="(T36,A,ES25.16E3)") &
2281 repeat(" ", 25*(i - 1)), kprj_ppnl(i, i, l)
2282 END IF
2283 DO j = i + 1, nprj_ppnl
2284 IF (read_from_input) THEN
2285 READ (line_att, *) kprj_ppnl(i, j, l)
2286 CALL remove_word(line_att)
2287 ELSE
2288 CALL parser_get_object(parser, kprj_ppnl(i, j, l))
2289 istr = len_trim(line_att) + 1
2290 WRITE (unit=line_att(istr:), fmt="(ES25.16E3)") kprj_ppnl(i, j, l)
2291 END IF
2292 END DO
2293 END DO
2294 IF (read_from_input) THEN
2295 IF (len_trim(line_att) /= 0) THEN
2296 CALL cp_abort(__location__, &
2297 "Error while reading GTH potential from input file")
2298 END IF
2299 ELSE
2300 IF (update_input) THEN
2301 irep = irep + 1
2302 CALL section_vals_val_set(potential_section, "_DEFAULT_KEYWORD_", i_rep_val=irep, &
2303 c_val=trim(line_att))
2304 END IF
2305 line_att = ""
2306 END IF
2307 IF (nprj_ppnl > 1) THEN
2308 CALL symmetrize_matrix(kprj_ppnl(:, :, l), "upper_to_lower")
2309 END IF
2310 END IF ! SOC
2311 lprj_ppnl_max = max(lprj_ppnl_max, l + 2*(nprj_ppnl - 1))
2312 END DO ! lppnl
2313
2314 potential%nppnl = nppnl
2315 CALL init_orbital_pointers(lprj_ppnl_max)
2316
2317 potential%lprj_ppnl_max = lprj_ppnl_max
2318 potential%nprj_ppnl_max = nprj_ppnl_max
2319 CALL reallocate(potential%hprj_ppnl, 1, nprj_ppnl_max, &
2320 1, nprj_ppnl_max, &
2321 0, lppnl)
2322 potential%hprj_ppnl(:, :, :) = hprj_ppnl(:, :, :)
2323 CALL reallocate(potential%kprj_ppnl, 1, nprj_ppnl_max, &
2324 1, nprj_ppnl_max, &
2325 0, lppnl)
2326 potential%kprj_ppnl(:, :, :) = kprj_ppnl(:, :, :)
2327
2328 CALL reallocate(potential%cprj, 1, ncoset(lprj_ppnl_max), 1, nppnl)
2329 CALL reallocate(potential%cprj_ppnl, 1, nprj_ppnl_max, 0, lppnl)
2330 CALL reallocate(potential%vprj_ppnl, 1, nppnl, 1, nppnl)
2331 CALL reallocate(potential%wprj_ppnl, 1, nppnl, 1, nppnl)
2332
2333 DEALLOCATE (hprj_ppnl, kprj_ppnl)
2334 END IF
2335 EXIT search_loop
2336 END IF
2337 ELSE
2338 ! Stop program, if the end of file is reached
2339 CALL cp_abort(__location__, &
2340 "The requested atomic potential <"// &
2341 trim(potential_name)// &
2342 "> for element <"// &
2343 trim(symbol)// &
2344 "> was not found in the potential file <"// &
2345 trim(potential_file_name)//">")
2346 END IF
2347 END DO search_loop
2348
2349 IF (.NOT. read_from_input) THEN
2350 ! Dump the potential info in the potential section
2351 IF (match .AND. update_input) THEN
2352 irep = irep + 1
2353 WRITE (unit=line_att, fmt="(T9,A)") &
2354 "# Potential name: "//trim(adjustl(apname2(:strlen2)))// &
2355 " for element symbol: "//trim(adjustl(symbol2(:strlen1)))
2356 CALL section_vals_val_set(potential_section, "_DEFAULT_KEYWORD_", i_rep_val=irep, &
2357 c_val=trim(line_att))
2358 irep = irep + 1
2359 WRITE (unit=line_att, fmt="(T9,A)") &
2360 "# Potential read from the potential filename: "//trim(adjustl(potential_file_name))
2361 CALL section_vals_val_set(potential_section, "_DEFAULT_KEYWORD_", i_rep_val=irep, &
2362 c_val=trim(line_att))
2363 END IF
2364 CALL parser_release(parser)
2365 DEALLOCATE (parser)
2366 END IF
2367
2368 IF (ASSOCIATED(tmp_vals)) DEALLOCATE (tmp_vals)
2369
2370 END SUBROUTINE read_gth_potential
2371
2372! **************************************************************************************************
2373!> \brief ...
2374!> \param potential ...
2375!> \param z ...
2376!> \param zeff_correction ...
2377! **************************************************************************************************
2378 SUBROUTINE set_default_all_potential(potential, z, zeff_correction)
2379
2380 TYPE(all_potential_type), INTENT(INOUT) :: potential
2381 INTEGER, INTENT(IN) :: z
2382 REAL(kind=dp), INTENT(IN) :: zeff_correction
2383
2384 CHARACTER(LEN=default_string_length) :: name
2385 INTEGER, DIMENSION(:), POINTER :: elec_conf
2386 REAL(kind=dp) :: alpha, alpha_core_charge, ccore_charge, &
2387 core_charge_radius, r, zeff
2388
2389 ALLOCATE (elec_conf(0:3))
2390 elec_conf(0:3) = ptable(z)%e_conv(0:3)
2391 zeff = real(sum(elec_conf), dp) + zeff_correction
2392 name = ptable(z)%name
2393
2394 r = ptable(z)%covalent_radius*0.5_dp
2395 r = max(r, 0.2_dp)
2396 r = min(r, 1.0_dp)
2397 alpha = 1.0_dp/(2.0_dp*r**2)
2398
2399 core_charge_radius = r
2400 alpha_core_charge = alpha
2401 ccore_charge = zeff*sqrt((alpha/pi)**3)
2402
2403 CALL set_all_potential(potential, &
2404 name=name, &
2405 alpha_core_charge=alpha_core_charge, &
2406 ccore_charge=ccore_charge, &
2407 core_charge_radius=core_charge_radius, &
2408 z=z, &
2409 zeff=zeff, &
2410 zeff_correction=zeff_correction, &
2411 elec_conf=elec_conf)
2412
2413 DEALLOCATE (elec_conf)
2414
2415 END SUBROUTINE set_default_all_potential
2416
2417! **************************************************************************************************
2418!> \brief Set the attributes of an all-electron potential data set.
2419!> \param potential ...
2420!> \param name ...
2421!> \param alpha_core_charge ...
2422!> \param ccore_charge ...
2423!> \param core_charge_radius ...
2424!> \param z ...
2425!> \param zeff ...
2426!> \param zeff_correction ...
2427!> \param elec_conf ...
2428!> \date 11.01.2002
2429!> \author MK
2430!> \version 1.0
2431! **************************************************************************************************
2432 SUBROUTINE set_all_potential(potential, name, alpha_core_charge, &
2433 ccore_charge, core_charge_radius, z, zeff, &
2434 zeff_correction, elec_conf)
2435
2436 TYPE(all_potential_type), INTENT(INOUT) :: potential
2437 CHARACTER(LEN=default_string_length), INTENT(IN), &
2438 OPTIONAL :: name
2439 REAL(kind=dp), INTENT(IN), OPTIONAL :: alpha_core_charge, ccore_charge, &
2440 core_charge_radius
2441 INTEGER, INTENT(IN), OPTIONAL :: z
2442 REAL(kind=dp), INTENT(IN), OPTIONAL :: zeff, zeff_correction
2443 INTEGER, DIMENSION(:), OPTIONAL, POINTER :: elec_conf
2444
2445 IF (PRESENT(name)) potential%name = name
2446 IF (PRESENT(alpha_core_charge)) &
2447 potential%alpha_core_charge = alpha_core_charge
2448 IF (PRESENT(ccore_charge)) potential%ccore_charge = ccore_charge
2449 IF (PRESENT(core_charge_radius)) &
2450 potential%core_charge_radius = core_charge_radius
2451 IF (PRESENT(z)) potential%z = z
2452 IF (PRESENT(zeff)) potential%zeff = zeff
2453 IF (PRESENT(zeff_correction)) potential%zeff_correction = zeff_correction
2454 IF (PRESENT(elec_conf)) THEN
2455 IF (.NOT. ASSOCIATED(potential%elec_conf)) THEN
2456 CALL reallocate(potential%elec_conf, 0, SIZE(elec_conf) - 1)
2457 END IF
2458 potential%elec_conf(:) = elec_conf(:)
2459 END IF
2460
2461 END SUBROUTINE set_all_potential
2462
2463! **************************************************************************************************
2464!> \brief Set the attributes of an atomic local potential data set.
2465!> \param potential ...
2466!> \param name ...
2467!> \param alpha ...
2468!> \param cval ...
2469!> \param radius ...
2470!> \date 24.01.2014
2471!> \author JGH
2472!> \version 1.0
2473! **************************************************************************************************
2474 SUBROUTINE set_local_potential(potential, name, alpha, cval, radius)
2475
2476 TYPE(local_potential_type), INTENT(INOUT) :: potential
2477 CHARACTER(LEN=default_string_length), INTENT(IN), &
2478 OPTIONAL :: name
2479 REAL(KIND=dp), DIMENSION(:), OPTIONAL, POINTER :: alpha
2480 REAL(KIND=dp), DIMENSION(:, :), OPTIONAL, POINTER :: cval
2481 REAL(KIND=dp), INTENT(IN), OPTIONAL :: radius
2482
2483 IF (PRESENT(name)) potential%name = name
2484 IF (PRESENT(alpha)) potential%alpha => alpha
2485 IF (PRESENT(cval)) potential%cval => cval
2486 IF (PRESENT(radius)) potential%radius = radius
2487
2488 END SUBROUTINE set_local_potential
2489
2490! **************************************************************************************************
2491!> \brief Set the attributes of an effective charge and inducible point
2492!> dipole potential data set.
2493!> \param potential ...
2494!> \param apol ...
2495!> \param cpol ...
2496!> \param qeff ...
2497!> \param mm_radius ...
2498!> \param qmmm_corr_radius ...
2499!> \param qmmm_radius ...
2500!> \date 05.03.2010
2501!> \author Toon.Verstraelen@gmail.com
2502! **************************************************************************************************
2503 SUBROUTINE set_fist_potential(potential, apol, cpol, qeff, mm_radius, &
2504 qmmm_corr_radius, qmmm_radius)
2505
2506 TYPE(fist_potential_type), INTENT(INOUT) :: potential
2507 REAL(kind=dp), INTENT(IN), OPTIONAL :: apol, cpol, qeff, mm_radius, &
2508 qmmm_corr_radius, qmmm_radius
2509
2510 IF (PRESENT(apol)) potential%apol = apol
2511 IF (PRESENT(cpol)) potential%cpol = cpol
2512 IF (PRESENT(mm_radius)) potential%mm_radius = mm_radius
2513 IF (PRESENT(qeff)) potential%qeff = qeff
2514 IF (PRESENT(qmmm_corr_radius)) potential%qmmm_corr_radius = qmmm_corr_radius
2515 IF (PRESENT(qmmm_radius)) potential%qmmm_radius = qmmm_radius
2516
2517 END SUBROUTINE set_fist_potential
2518
2519! **************************************************************************************************
2520!> \brief Set the attributes of a GTH potential data set.
2521!> \param potential ...
2522!> \param name ...
2523!> \param alpha_core_charge ...
2524!> \param alpha_ppl ...
2525!> \param ccore_charge ...
2526!> \param cerf_ppl ...
2527!> \param core_charge_radius ...
2528!> \param ppl_radius ...
2529!> \param ppnl_radius ...
2530!> \param lppnl ...
2531!> \param lprj_ppnl_max ...
2532!> \param nexp_ppl ...
2533!> \param nppnl ...
2534!> \param nprj_ppnl_max ...
2535!> \param z ...
2536!> \param zeff ...
2537!> \param zeff_correction ...
2538!> \param alpha_ppnl ...
2539!> \param cexp_ppl ...
2540!> \param elec_conf ...
2541!> \param nprj_ppnl ...
2542!> \param cprj ...
2543!> \param cprj_ppnl ...
2544!> \param vprj_ppnl ...
2545!> \param wprj_ppnl ...
2546!> \param hprj_ppnl ...
2547!> \param kprj_ppnl ...
2548!> \date 11.01.2002
2549!> \author MK
2550!> \version 1.0
2551! **************************************************************************************************
2552 SUBROUTINE set_gth_potential(potential, name, alpha_core_charge, alpha_ppl, &
2553 ccore_charge, cerf_ppl, core_charge_radius, &
2554 ppl_radius, ppnl_radius, lppnl, lprj_ppnl_max, &
2555 nexp_ppl, nppnl, nprj_ppnl_max, z, zeff, zeff_correction, &
2556 alpha_ppnl, cexp_ppl, elec_conf, nprj_ppnl, cprj, cprj_ppnl, &
2557 vprj_ppnl, wprj_ppnl, hprj_ppnl, kprj_ppnl)
2558
2559 TYPE(gth_potential_type), INTENT(INOUT) :: potential
2560 CHARACTER(LEN=default_string_length), INTENT(IN), &
2561 OPTIONAL :: name
2562 REAL(kind=dp), INTENT(IN), OPTIONAL :: alpha_core_charge, alpha_ppl, &
2563 ccore_charge, cerf_ppl, &
2564 core_charge_radius, ppl_radius, &
2565 ppnl_radius
2566 INTEGER, INTENT(IN), OPTIONAL :: lppnl, lprj_ppnl_max, nexp_ppl, nppnl, &
2567 nprj_ppnl_max, z
2568 REAL(kind=dp), INTENT(IN), OPTIONAL :: zeff, zeff_correction
2569 REAL(kind=dp), DIMENSION(:), OPTIONAL, POINTER :: alpha_ppnl, cexp_ppl
2570 INTEGER, DIMENSION(:), OPTIONAL, POINTER :: elec_conf, nprj_ppnl
2571 REAL(kind=dp), DIMENSION(:, :), OPTIONAL, POINTER :: cprj, cprj_ppnl, vprj_ppnl, wprj_ppnl
2572 REAL(kind=dp), DIMENSION(:, :, :), OPTIONAL, &
2573 POINTER :: hprj_ppnl, kprj_ppnl
2574
2575 IF (PRESENT(name)) potential%name = name
2576 IF (PRESENT(alpha_core_charge)) &
2577 potential%alpha_core_charge = alpha_core_charge
2578 IF (PRESENT(alpha_ppl)) potential%alpha_ppl = alpha_ppl
2579 IF (PRESENT(ccore_charge)) potential%ccore_charge = ccore_charge
2580 IF (PRESENT(cerf_ppl)) potential%cerf_ppl = cerf_ppl
2581 IF (PRESENT(core_charge_radius)) &
2582 potential%core_charge_radius = core_charge_radius
2583 IF (PRESENT(ppl_radius)) potential%ppl_radius = ppl_radius
2584 IF (PRESENT(ppnl_radius)) potential%ppnl_radius = ppnl_radius
2585 IF (PRESENT(lppnl)) potential%lppnl = lppnl
2586 IF (PRESENT(lprj_ppnl_max)) potential%lprj_ppnl_max = lprj_ppnl_max
2587 IF (PRESENT(nexp_ppl)) potential%nexp_ppl = nexp_ppl
2588 IF (PRESENT(nppnl)) potential%nppnl = nppnl
2589 IF (PRESENT(nprj_ppnl_max)) potential%nprj_ppnl_max = nprj_ppnl_max
2590 IF (PRESENT(z)) potential%z = z
2591 IF (PRESENT(zeff)) potential%zeff = zeff
2592 IF (PRESENT(zeff_correction)) potential%zeff_correction = zeff_correction
2593 IF (PRESENT(alpha_ppnl)) potential%alpha_ppnl => alpha_ppnl
2594 IF (PRESENT(cexp_ppl)) potential%cexp_ppl => cexp_ppl
2595 IF (PRESENT(elec_conf)) THEN
2596 IF (ASSOCIATED(potential%elec_conf)) THEN
2597 DEALLOCATE (potential%elec_conf)
2598 END IF
2599 ALLOCATE (potential%elec_conf(0:SIZE(elec_conf) - 1))
2600 potential%elec_conf(:) = elec_conf(:)
2601 END IF
2602 IF (PRESENT(nprj_ppnl)) potential%nprj_ppnl => nprj_ppnl
2603 IF (PRESENT(cprj)) potential%cprj => cprj
2604 IF (PRESENT(cprj_ppnl)) potential%cprj_ppnl => cprj_ppnl
2605 IF (PRESENT(hprj_ppnl)) potential%hprj_ppnl => hprj_ppnl
2606 IF (PRESENT(kprj_ppnl)) potential%kprj_ppnl => kprj_ppnl
2607 IF (PRESENT(vprj_ppnl)) potential%vprj_ppnl => vprj_ppnl
2608 IF (PRESENT(wprj_ppnl)) potential%wprj_ppnl => wprj_ppnl
2609
2610 END SUBROUTINE set_gth_potential
2611
2612! **************************************************************************************************
2613!> \brief ...
2614!> \param potential ...
2615!> \param name ...
2616!> \param description ...
2617!> \param aliases ...
2618!> \param elec_conf ...
2619!> \param z ...
2620!> \param zeff ...
2621!> \param zeff_correction ...
2622!> \param alpha_core_charge ...
2623!> \param ccore_charge ...
2624!> \param core_charge_radius ...
2625!> \param ppl_radius ...
2626!> \param ppnl_radius ...
2627!> \param ecp_local ...
2628!> \param n_local ...
2629!> \param a_local ...
2630!> \param c_local ...
2631!> \param nloc ...
2632!> \param nrloc ...
2633!> \param aloc ...
2634!> \param bloc ...
2635!> \param ecp_semi_local ...
2636!> \param sl_lmax ...
2637!> \param npot ...
2638!> \param nrpot ...
2639!> \param apot ...
2640!> \param bpot ...
2641!> \param n_nonlocal ...
2642!> \param nppnl ...
2643!> \param lmax ...
2644!> \param is_nonlocal ...
2645!> \param a_nonlocal ...
2646!> \param h_nonlocal ...
2647!> \param c_nonlocal ...
2648!> \param has_nlcc ...
2649!> \param n_nlcc ...
2650!> \param a_nlcc ...
2651!> \param c_nlcc ...
2652! **************************************************************************************************
2653 SUBROUTINE set_sgp_potential(potential, name, description, aliases, elec_conf, &
2654 z, zeff, zeff_correction, alpha_core_charge, &
2655 ccore_charge, core_charge_radius, &
2656 ppl_radius, ppnl_radius, &
2657 ecp_local, n_local, a_local, c_local, &
2658 nloc, nrloc, aloc, bloc, &
2659 ecp_semi_local, sl_lmax, npot, nrpot, apot, bpot, &
2660 n_nonlocal, nppnl, lmax, is_nonlocal, a_nonlocal, h_nonlocal, c_nonlocal, &
2661 has_nlcc, n_nlcc, a_nlcc, c_nlcc)
2662
2663 TYPE(sgp_potential_type), INTENT(INOUT) :: potential
2664 CHARACTER(LEN=default_string_length), INTENT(IN), &
2665 OPTIONAL :: name
2666 CHARACTER(LEN=default_string_length), &
2667 DIMENSION(4), INTENT(IN), OPTIONAL :: description
2668 CHARACTER(LEN=default_string_length), INTENT(IN), &
2669 OPTIONAL :: aliases
2670 INTEGER, DIMENSION(:), OPTIONAL, POINTER :: elec_conf
2671 INTEGER, INTENT(IN), OPTIONAL :: z
2672 REAL(kind=dp), INTENT(IN), OPTIONAL :: zeff, zeff_correction, &
2673 alpha_core_charge, ccore_charge, &
2674 core_charge_radius, ppl_radius, &
2675 ppnl_radius
2676 LOGICAL, INTENT(IN), OPTIONAL :: ecp_local
2677 INTEGER, INTENT(IN), OPTIONAL :: n_local
2678 REAL(kind=dp), DIMENSION(:), OPTIONAL, POINTER :: a_local, c_local
2679 INTEGER, INTENT(IN), OPTIONAL :: nloc
2680 INTEGER, DIMENSION(1:10), INTENT(IN), OPTIONAL :: nrloc
2681 REAL(dp), DIMENSION(1:10), INTENT(IN), OPTIONAL :: aloc, bloc
2682 LOGICAL, INTENT(IN), OPTIONAL :: ecp_semi_local
2683 INTEGER, INTENT(IN), OPTIONAL :: sl_lmax
2684 INTEGER, DIMENSION(0:10), OPTIONAL :: npot
2685 INTEGER, DIMENSION(1:15, 0:10), OPTIONAL :: nrpot
2686 REAL(dp), DIMENSION(1:15, 0:10), OPTIONAL :: apot, bpot
2687 INTEGER, INTENT(IN), OPTIONAL :: n_nonlocal, nppnl, lmax
2688 LOGICAL, DIMENSION(0:5), INTENT(IN), OPTIONAL :: is_nonlocal
2689 REAL(KIND=dp), DIMENSION(:), OPTIONAL, POINTER :: a_nonlocal
2690 REAL(KIND=dp), DIMENSION(:, :), OPTIONAL, POINTER :: h_nonlocal
2691 REAL(KIND=dp), DIMENSION(:, :, :), OPTIONAL, &
2692 POINTER :: c_nonlocal
2693 LOGICAL, INTENT(IN), OPTIONAL :: has_nlcc
2694 INTEGER, INTENT(IN), OPTIONAL :: n_nlcc
2695 REAL(KIND=dp), DIMENSION(:), OPTIONAL, POINTER :: a_nlcc, c_nlcc
2696
2697 IF (PRESENT(name)) potential%name = name
2698 IF (PRESENT(aliases)) potential%aliases = aliases
2699 IF (PRESENT(description)) potential%description = description
2700
2701 IF (PRESENT(elec_conf)) THEN
2702 IF (ASSOCIATED(potential%elec_conf)) THEN
2703 DEALLOCATE (potential%elec_conf)
2704 END IF
2705 ALLOCATE (potential%elec_conf(0:SIZE(elec_conf) - 1))
2706 potential%elec_conf(:) = elec_conf(:)
2707 END IF
2708
2709 IF (PRESENT(z)) potential%z = z
2710 IF (PRESENT(zeff)) potential%zeff = zeff
2711 IF (PRESENT(zeff_correction)) potential%zeff_correction = zeff_correction
2712 IF (PRESENT(alpha_core_charge)) potential%alpha_core_charge = alpha_core_charge
2713 IF (PRESENT(ccore_charge)) potential%ccore_charge = ccore_charge
2714 IF (PRESENT(core_charge_radius)) potential%core_charge_radius = core_charge_radius
2715
2716 IF (PRESENT(ppl_radius)) potential%ppl_radius = ppl_radius
2717 IF (PRESENT(ppnl_radius)) potential%ppnl_radius = ppnl_radius
2718
2719 IF (PRESENT(ecp_local)) potential%ecp_local = ecp_local
2720 IF (PRESENT(n_local)) potential%n_local = n_local
2721 IF (PRESENT(a_local)) potential%a_local => a_local
2722 IF (PRESENT(c_local)) potential%c_local => c_local
2723
2724 IF (PRESENT(nloc)) potential%nloc = nloc
2725 IF (PRESENT(nrloc)) potential%nrloc = nrloc
2726 IF (PRESENT(aloc)) potential%aloc = aloc
2727 IF (PRESENT(bloc)) potential%bloc = bloc
2728
2729 IF (PRESENT(ecp_semi_local)) potential%ecp_semi_local = ecp_semi_local
2730 IF (PRESENT(sl_lmax)) potential%sl_lmax = sl_lmax
2731 IF (PRESENT(npot)) potential%npot = npot
2732 IF (PRESENT(nrpot)) potential%nrpot = nrpot
2733 IF (PRESENT(apot)) potential%apot = apot
2734 IF (PRESENT(bpot)) potential%bpot = bpot
2735
2736 IF (PRESENT(n_nonlocal)) potential%n_nonlocal = n_nonlocal
2737 IF (PRESENT(nppnl)) potential%nppnl = nppnl
2738 IF (PRESENT(lmax)) potential%lmax = lmax
2739 IF (PRESENT(is_nonlocal)) potential%is_nonlocal(:) = is_nonlocal(:)
2740 IF (PRESENT(a_nonlocal)) potential%a_nonlocal => a_nonlocal
2741 IF (PRESENT(c_nonlocal)) potential%c_nonlocal => c_nonlocal
2742 IF (PRESENT(h_nonlocal)) potential%h_nonlocal => h_nonlocal
2743
2744 IF (PRESENT(has_nlcc)) potential%has_nlcc = has_nlcc
2745 IF (PRESENT(n_nlcc)) potential%n_nlcc = n_nlcc
2746 IF (PRESENT(a_nlcc)) potential%a_nlcc => a_nlcc
2747 IF (PRESENT(c_nlcc)) potential%c_nlcc => c_nlcc
2748
2749 END SUBROUTINE set_sgp_potential
2750
2751! **************************************************************************************************
2752!> \brief Write an atomic all-electron potential data set to the output unit
2753!> \param potential ...
2754!> \param output_unit ...
2755!> \par History
2756!> - Creation (09.02.2002, MK)
2757! **************************************************************************************************
2758 SUBROUTINE write_all_potential(potential, output_unit)
2759
2760 TYPE(all_potential_type), INTENT(IN) :: potential
2761 INTEGER, INTENT(in) :: output_unit
2762
2763 CHARACTER(LEN=20) :: string
2764
2765 IF (output_unit > 0) THEN
2766 WRITE (unit=output_unit, fmt="(/,T6,A,T41,A40,/)") &
2767 "AE Potential information for", adjustr(trim(potential%name))
2768 WRITE (unit=output_unit, fmt="(T8,A,T41,A40)") &
2769 "Description: ", trim(potential%description(1)), &
2770 " ", trim(potential%description(2))
2771 WRITE (unit=output_unit, fmt="(/,T8,A,T69,F12.6)") &
2772 "Gaussian exponent of the core charge distribution: ", &
2773 potential%alpha_core_charge
2774 WRITE (unit=string, fmt="(5I4)") potential%elec_conf
2775 WRITE (unit=output_unit, fmt="(T8,A,T61,A20)") &
2776 "Electronic configuration (s p d ...):", &
2777 adjustr(trim(string))
2778 END IF
2779
2780 END SUBROUTINE write_all_potential
2781
2782! **************************************************************************************************
2783!> \brief Write an atomic local potential data set to the output unit
2784!> \param potential ...
2785!> \param output_unit ...
2786!> \par History
2787!> - Creation (24.01.2014, JGH)
2788! **************************************************************************************************
2789 SUBROUTINE write_local_potential(potential, output_unit)
2790
2791 TYPE(local_potential_type), INTENT(IN) :: potential
2792 INTEGER, INTENT(in) :: output_unit
2793
2794 INTEGER :: igau, ipol
2795
2796 IF (output_unit > 0) THEN
2797 WRITE (unit=output_unit, fmt="(/,T6,A,T41,A40)") &
2798 "Local Potential information for", adjustr(trim(potential%name))
2799 WRITE (unit=output_unit, fmt="(T8,A,T41,A40)") &
2800 "Description: ", trim(potential%description(1))
2801 DO igau = 1, potential%ngau
2802 WRITE (unit=output_unit, fmt="(T8,A,F12.6,T50,A,4(T68,I2,F10.4))") &
2803 "Exponent: ", potential%alpha(igau), &
2804 "Coefficients: ", (2*ipol - 2, potential%cval(igau, ipol), ipol=1, potential%npol)
2805 END DO
2806 END IF
2807
2808 END SUBROUTINE write_local_potential
2809
2810! **************************************************************************************************
2811!> \brief Write an atomic GTH potential data set to the output unit
2812!> \param potential ...
2813!> \param output_unit ...
2814!> \par History
2815!> - Creation (09.02.2002, MK)
2816! **************************************************************************************************
2817 SUBROUTINE write_gth_potential(potential, output_unit)
2818
2819 TYPE(gth_potential_type), INTENT(IN) :: potential
2820 INTEGER, INTENT(in) :: output_unit
2821
2822 CHARACTER(LEN=20) :: string
2823 INTEGER :: i, j, l
2824 REAL(KIND=dp) :: r
2825
2826 IF (output_unit > 0) THEN
2827 WRITE (unit=output_unit, fmt="(/,T6,A,T41,A40,/)") &
2828 "GTH Potential information for", adjustr(trim(potential%name))
2829 WRITE (unit=output_unit, fmt="(T8,A,T41,A40)") &
2830 "Description: ", adjustr(trim(potential%description(1))), &
2831 " ", adjustr(trim(potential%description(2))), &
2832 " ", adjustr(trim(potential%description(3))), &
2833 " ", adjustr(trim(potential%description(4)))
2834 WRITE (unit=output_unit, fmt="(/,T8,A,T69,F12.6)") &
2835 "Gaussian exponent of the core charge distribution: ", &
2836 potential%alpha_core_charge
2837 WRITE (unit=string, fmt="(5I4)") potential%elec_conf
2838 WRITE (unit=output_unit, fmt="(T8,A,T61,A20)") &
2839 "Electronic configuration (s p d ...):", &
2840 adjustr(trim(string))
2841
2842 r = 1.0_dp/sqrt(2.0_dp*potential%alpha_ppl)
2843
2844 WRITE (unit=output_unit, fmt="(/,T8,A,/,/,T27,A,/,T21,5F12.6)") &
2845 "Parameters of the local part of the GTH pseudopotential:", &
2846 "rloc C1 C2 C3 C4", &
2847 r, (potential%cexp_ppl(i)*r**(2*(i - 1)), i=1, potential%nexp_ppl)
2848
2849 IF (potential%lppnl > -1) THEN
2850 IF (potential%soc) THEN
2851 WRITE (unit=output_unit, fmt="(/,T8,A,/,/,(T20,A))") &
2852 "Parameters of the non-local part of the GTH (SOC) pseudopotential:", &
2853 "l r(l) h(i,j,l)", &
2854 " k(i,j,l)"
2855 ELSE
2856 WRITE (unit=output_unit, fmt="(/,T8,A,/,/,T20,A,/)") &
2857 "Parameters of the non-local part of the GTH pseudopotential:", &
2858 "l r(l) h(i,j,l)"
2859 END IF
2860 DO l = 0, potential%lppnl
2861 r = sqrt(0.5_dp/potential%alpha_ppnl(l))
2862 WRITE (unit=output_unit, fmt="(T19,I2,5F12.6)") &
2863 l, r, (potential%hprj_ppnl(1, j, l), j=1, potential%nprj_ppnl(l))
2864 DO i = 2, potential%nprj_ppnl(l)
2865 WRITE (unit=output_unit, fmt="(T33,4F12.6)") &
2866 (potential%hprj_ppnl(i, j, l), j=1, potential%nprj_ppnl(l))
2867 END DO
2868 IF (potential%soc .AND. (l > 0)) THEN
2869 DO i = 1, potential%nprj_ppnl(l)
2870 WRITE (unit=output_unit, fmt="(T33,4F12.6)") &
2871 (potential%kprj_ppnl(i, j, l), j=1, potential%nprj_ppnl(l))
2872 END DO
2873 END IF
2874 END DO
2875 END IF
2876 END IF
2877
2878 END SUBROUTINE write_gth_potential
2879
2880! **************************************************************************************************
2881!> \brief ...
2882!> \param potential ...
2883!> \param output_unit ...
2884! **************************************************************************************************
2885 SUBROUTINE write_sgp_potential(potential, output_unit)
2886
2887 TYPE(sgp_potential_type), INTENT(IN) :: potential
2888 INTEGER, INTENT(in) :: output_unit
2889
2890 CHARACTER(LEN=40) :: string
2891 INTEGER :: i, l
2892 CHARACTER(LEN=1), DIMENSION(0:10), PARAMETER :: &
2893 slqval = ["s", "p", "d", "f", "g", "h", "j", "k", "l", "m", "n"]
2894
2895 IF (output_unit > 0) THEN
2896 WRITE (unit=output_unit, fmt="(/,T6,A,T41,A40,/)") &
2897 "SGP Potential information for", adjustr(trim(potential%name))
2898 WRITE (unit=output_unit, fmt="(T8,A,T25,A56)") &
2899 "Description: ", adjustr(trim(potential%description(1))), &
2900 " ", adjustr(trim(potential%description(2))), &
2901 " ", adjustr(trim(potential%description(3))), &
2902 " ", adjustr(trim(potential%description(4)))
2903 WRITE (unit=output_unit, fmt="(/,T8,A,T69,F12.6)") &
2904 "Gaussian exponent of the core charge distribution: ", &
2905 potential%alpha_core_charge
2906 WRITE (unit=string, fmt="(10I4)") potential%elec_conf
2907 WRITE (unit=output_unit, fmt="(T8,A,T61,A20)") &
2908 "Electronic configuration (s p d ...):", &
2909 adjustr(trim(string))
2910 IF (potential%ecp_local) THEN
2911 IF (potential%nloc > 0) THEN
2912 WRITE (unit=output_unit, fmt="(/,T8,'Local pseudopotential')")
2913 WRITE (unit=output_unit, fmt="(T20,'r**(n-2)',T50,'Coefficient',T73,'Exponent')")
2914 DO i = 1, potential%nloc
2915 WRITE (unit=output_unit, fmt="(T20,I5,T47,F14.8,T69,F12.6)") &
2916 potential%nrloc(i), potential%aloc(i), potential%bloc(i)
2917 END DO
2918 END IF
2919 ELSE
2920 IF (potential%n_local > 0) THEN
2921 WRITE (unit=output_unit, fmt="(/,T8,'Local pseudopotential')")
2922 WRITE (unit=output_unit, fmt="(T8,A,10(T21,6F10.4,/))") &
2923 'Exponents:', potential%a_local(1:potential%n_local)
2924 WRITE (unit=output_unit, fmt="(T8,A,10(T21,6F10.4,/))") &
2925 'Coefficients:', potential%c_local(1:potential%n_local)
2926 END IF
2927 END IF
2928 IF (potential%ecp_semi_local) THEN
2929 WRITE (unit=output_unit, fmt="(/,T8,'Semi-local pseudopotential')")
2930 DO l = 0, potential%sl_lmax
2931 WRITE (unit=output_unit, fmt="(T8,A,A)") 'l-value: ', slqval(l)
2932 DO i = 1, potential%npot(l)
2933 WRITE (unit=output_unit, fmt="(T21,I5,2F20.8)") &
2934 potential%nrpot(i, l), potential%bpot(i, l), potential%apot(i, l)
2935 END DO
2936 END DO
2937 END IF
2938 ! nonlocal PP
2939 IF (potential%n_nonlocal > 0) THEN
2940 WRITE (unit=output_unit, fmt="(/,T8,'Nonlocal pseudopotential')")
2941 WRITE (unit=output_unit, fmt="(T8,A,T71,I10)") 'Total number of projectors:', potential%nppnl
2942 WRITE (unit=output_unit, fmt="(T8,A,10(T21,6F10.4,/))") &
2943 'Exponents:', potential%a_nonlocal(1:potential%n_nonlocal)
2944 DO l = 0, potential%lmax
2945 WRITE (unit=output_unit, fmt="(T8,'Coupling for l=',I4)") l
2946 WRITE (unit=output_unit, fmt="(10(T21,6F10.4,/))") &
2947 potential%h_nonlocal(1:potential%n_nonlocal, l)
2948 END DO
2949 END IF
2950 !
2951 IF (potential%has_nlcc) THEN
2952 WRITE (unit=output_unit, fmt="(/,T8,'Nonlinear Core Correction')")
2953 WRITE (unit=output_unit, fmt="(T8,A,10(T21,6F10.4,/))") &
2954 'Exponents:', potential%a_nlcc(1:potential%n_nlcc)
2955 WRITE (unit=output_unit, fmt="(T8,A,10(T21,6F10.4,/))") &
2956 'Coefficients:', potential%c_nlcc(1:potential%n_nlcc)
2957 END IF
2958 END IF
2959
2960 END SUBROUTINE write_sgp_potential
2961
2962! **************************************************************************************************
2963!> \brief Copy an all_potential_type to a new, unallocated variable
2964!> \param pot_in the input potential to copy
2965!> \param pot_out the newly copied and allocated potential
2966!> \par History
2967!> - Creation (12.2019, A. Bussy)
2968! **************************************************************************************************
2969 SUBROUTINE copy_all_potential(pot_in, pot_out)
2970
2971 TYPE(all_potential_type), INTENT(IN) :: pot_in
2972 TYPE(all_potential_type), INTENT(INOUT), POINTER :: pot_out
2973
2974 CALL allocate_all_potential(pot_out)
2975
2976 pot_out%name = pot_in%name
2977 pot_out%alpha_core_charge = pot_in%alpha_core_charge
2978 pot_out%ccore_charge = pot_in%ccore_charge
2979 pot_out%core_charge_radius = pot_in%core_charge_radius
2980 pot_out%zeff = pot_in%zeff
2981 pot_out%zeff_correction = pot_in%zeff_correction
2982 pot_out%z = pot_in%z
2983
2984 IF (ASSOCIATED(pot_in%elec_conf)) THEN
2985 ALLOCATE (pot_out%elec_conf(lbound(pot_in%elec_conf, 1):ubound(pot_in%elec_conf, 1)))
2986 pot_out%elec_conf(:) = pot_in%elec_conf(:)
2987 END IF
2988
2989 END SUBROUTINE copy_all_potential
2990
2991! **************************************************************************************************
2992!> \brief Copy a gth_potential_type to a new, unallocated variable
2993!> \param pot_in the input potential to copy
2994!> \param pot_out the newly copied and allocated potential
2995!> \par History
2996!> - Creation (12.2019, A. Bussy)
2997! **************************************************************************************************
2998 SUBROUTINE copy_gth_potential(pot_in, pot_out)
2999
3000 TYPE(gth_potential_type), INTENT(IN) :: pot_in
3001 TYPE(gth_potential_type), INTENT(INOUT), POINTER :: pot_out
3002
3003 CALL allocate_gth_potential(pot_out)
3004
3005 pot_out%name = pot_in%name
3006 pot_out%aliases = pot_in%aliases
3007 pot_out%alpha_core_charge = pot_in%alpha_core_charge
3008 pot_out%alpha_ppl = pot_in%alpha_ppl
3009 pot_out%ccore_charge = pot_in%ccore_charge
3010 pot_out%cerf_ppl = pot_in%cerf_ppl
3011 pot_out%zeff = pot_in%zeff
3012 pot_out%core_charge_radius = pot_in%core_charge_radius
3013 pot_out%ppl_radius = pot_in%ppl_radius
3014 pot_out%ppnl_radius = pot_in%ppnl_radius
3015 pot_out%zeff_correction = pot_in%zeff_correction
3016 pot_out%lppnl = pot_in%lppnl
3017 pot_out%lprj_ppnl_max = pot_in%lprj_ppnl_max
3018 pot_out%nexp_ppl = pot_in%nexp_ppl
3019 pot_out%nppnl = pot_in%nppnl
3020 pot_out%nprj_ppnl_max = pot_in%nprj_ppnl_max
3021 pot_out%z = pot_in%z
3022 pot_out%nlcc = pot_in%nlcc
3023 pot_out%nexp_nlcc = pot_in%nexp_nlcc
3024 pot_out%lsdpot = pot_in%lsdpot
3025 pot_out%nexp_lsd = pot_in%nexp_lsd
3026 pot_out%lpotextended = pot_in%lpotextended
3027 pot_out%nexp_lpot = pot_in%nexp_lpot
3028
3029 IF (ASSOCIATED(pot_in%alpha_ppnl)) THEN
3030 ALLOCATE (pot_out%alpha_ppnl(lbound(pot_in%alpha_ppnl, 1):ubound(pot_in%alpha_ppnl, 1)))
3031 pot_out%alpha_ppnl(:) = pot_in%alpha_ppnl(:)
3032 END IF
3033 IF (ASSOCIATED(pot_in%cexp_ppl)) THEN
3034 ALLOCATE (pot_out%cexp_ppl(lbound(pot_in%cexp_ppl, 1):ubound(pot_in%cexp_ppl, 1)))
3035 pot_out%cexp_ppl(:) = pot_in%cexp_ppl(:)
3036 END IF
3037 IF (ASSOCIATED(pot_in%elec_conf)) THEN
3038 ALLOCATE (pot_out%elec_conf(lbound(pot_in%elec_conf, 1):ubound(pot_in%elec_conf, 1)))
3039 pot_out%elec_conf(:) = pot_in%elec_conf(:)
3040 END IF
3041 IF (ASSOCIATED(pot_in%nprj_ppnl)) THEN
3042 ALLOCATE (pot_out%nprj_ppnl(lbound(pot_in%nprj_ppnl, 1):ubound(pot_in%nprj_ppnl, 1)))
3043 pot_out%nprj_ppnl(:) = pot_in%nprj_ppnl(:)
3044 END IF
3045 IF (ASSOCIATED(pot_in%cprj)) THEN
3046 ALLOCATE (pot_out%cprj(lbound(pot_in%cprj, 1):ubound(pot_in%cprj, 1), &
3047 lbound(pot_in%cprj, 2):ubound(pot_in%cprj, 2)))
3048 pot_out%cprj(:, :) = pot_in%cprj(:, :)
3049 END IF
3050 IF (ASSOCIATED(pot_in%cprj_ppnl)) THEN
3051 ALLOCATE (pot_out%cprj_ppnl(lbound(pot_in%cprj_ppnl, 1):ubound(pot_in%cprj_ppnl, 1), &
3052 lbound(pot_in%cprj_ppnl, 2):ubound(pot_in%cprj_ppnl, 2)))
3053 pot_out%cprj_ppnl(:, :) = pot_in%cprj_ppnl(:, :)
3054 END IF
3055 IF (ASSOCIATED(pot_in%hprj_ppnl)) THEN
3056 ALLOCATE (pot_out%hprj_ppnl(lbound(pot_in%hprj_ppnl, 1):ubound(pot_in%hprj_ppnl, 1), &
3057 lbound(pot_in%hprj_ppnl, 2):ubound(pot_in%hprj_ppnl, 2), &
3058 lbound(pot_in%hprj_ppnl, 3):ubound(pot_in%hprj_ppnl, 3)))
3059 pot_out%hprj_ppnl(:, :, :) = pot_in%hprj_ppnl(:, :, :)
3060 END IF
3061 IF (ASSOCIATED(pot_in%kprj_ppnl)) THEN
3062 ALLOCATE (pot_out%kprj_ppnl(lbound(pot_in%kprj_ppnl, 1):ubound(pot_in%kprj_ppnl, 1), &
3063 lbound(pot_in%kprj_ppnl, 2):ubound(pot_in%kprj_ppnl, 2), &
3064 lbound(pot_in%kprj_ppnl, 3):ubound(pot_in%kprj_ppnl, 3)))
3065 pot_out%kprj_ppnl(:, :, :) = pot_in%kprj_ppnl(:, :, :)
3066 END IF
3067 IF (ASSOCIATED(pot_in%vprj_ppnl)) THEN
3068 ALLOCATE (pot_out%vprj_ppnl(lbound(pot_in%vprj_ppnl, 1):ubound(pot_in%vprj_ppnl, 1), &
3069 lbound(pot_in%vprj_ppnl, 2):ubound(pot_in%vprj_ppnl, 2)))
3070 pot_out%vprj_ppnl(:, :) = pot_in%vprj_ppnl(:, :)
3071 END IF
3072 IF (ASSOCIATED(pot_in%wprj_ppnl)) THEN
3073 ALLOCATE (pot_out%wprj_ppnl(lbound(pot_in%wprj_ppnl, 1):ubound(pot_in%wprj_ppnl, 1), &
3074 lbound(pot_in%wprj_ppnl, 2):ubound(pot_in%wprj_ppnl, 2)))
3075 pot_out%wprj_ppnl(:, :) = pot_in%wprj_ppnl(:, :)
3076 END IF
3077 IF (ASSOCIATED(pot_in%alpha_nlcc)) THEN
3078 ALLOCATE (pot_out%alpha_nlcc(lbound(pot_in%alpha_nlcc, 1):ubound(pot_in%alpha_nlcc, 1)))
3079 pot_out%alpha_nlcc(:) = pot_in%alpha_nlcc(:)
3080 END IF
3081 IF (ASSOCIATED(pot_in%nct_nlcc)) THEN
3082 ALLOCATE (pot_out%nct_nlcc(lbound(pot_in%nct_nlcc, 1):ubound(pot_in%nct_nlcc, 1)))
3083 pot_out%nct_nlcc(:) = pot_in%nct_nlcc(:)
3084 END IF
3085 IF (ASSOCIATED(pot_in%cval_nlcc)) THEN
3086 ALLOCATE (pot_out%cval_nlcc(lbound(pot_in%cval_nlcc, 1):ubound(pot_in%cval_nlcc, 1), &
3087 lbound(pot_in%cval_nlcc, 2):ubound(pot_in%cval_nlcc, 2)))
3088 pot_out%cval_nlcc(:, :) = pot_in%cval_nlcc(:, :)
3089 END IF
3090 IF (ASSOCIATED(pot_in%alpha_lsd)) THEN
3091 ALLOCATE (pot_out%alpha_lsd(lbound(pot_in%alpha_lsd, 1):ubound(pot_in%alpha_lsd, 1)))
3092 pot_out%alpha_lsd(:) = pot_in%alpha_lsd(:)
3093 END IF
3094 IF (ASSOCIATED(pot_in%nct_lsd)) THEN
3095 ALLOCATE (pot_out%nct_lsd(lbound(pot_in%nct_lsd, 1):ubound(pot_in%nct_lsd, 1)))
3096 pot_out%nct_lsd(:) = pot_in%nct_lsd(:)
3097 END IF
3098 IF (ASSOCIATED(pot_in%cval_lsd)) THEN
3099 ALLOCATE (pot_out%cval_lsd(lbound(pot_in%cval_lsd, 1):ubound(pot_in%cval_lsd, 1), &
3100 lbound(pot_in%cval_lsd, 2):ubound(pot_in%cval_lsd, 2)))
3101 pot_out%cval_lsd(:, :) = pot_in%cval_lsd(:, :)
3102 END IF
3103 IF (ASSOCIATED(pot_in%alpha_lpot)) THEN
3104 ALLOCATE (pot_out%alpha_lpot(lbound(pot_in%alpha_lpot, 1):ubound(pot_in%alpha_lpot, 1)))
3105 pot_out%alpha_lpot(:) = pot_in%alpha_lpot(:)
3106 END IF
3107 IF (ASSOCIATED(pot_in%nct_lpot)) THEN
3108 ALLOCATE (pot_out%nct_lpot(lbound(pot_in%nct_lpot, 1):ubound(pot_in%nct_lpot, 1)))
3109 pot_out%nct_lpot(:) = pot_in%nct_lpot(:)
3110 END IF
3111 IF (ASSOCIATED(pot_in%cval_lpot)) THEN
3112 ALLOCATE (pot_out%cval_lpot(lbound(pot_in%cval_lpot, 1):ubound(pot_in%cval_lpot, 1), &
3113 lbound(pot_in%cval_lpot, 2):ubound(pot_in%cval_lpot, 2)))
3114 pot_out%cval_lpot(:, :) = pot_in%cval_lpot(:, :)
3115 END IF
3116
3117 END SUBROUTINE copy_gth_potential
3118
3119! **************************************************************************************************
3120!> \brief Copy a sgp_potential_type to a new, unallocated variable
3121!> \param pot_in the input potential to copy
3122!> \param pot_out the newly copied and allocated potential
3123!> \par History
3124!> - Creation (12.2019, A. Bussy)
3125! **************************************************************************************************
3126 SUBROUTINE copy_sgp_potential(pot_in, pot_out)
3127
3128 TYPE(sgp_potential_type), INTENT(IN) :: pot_in
3129 TYPE(sgp_potential_type), INTENT(INOUT), POINTER :: pot_out
3130
3131 CALL allocate_sgp_potential(pot_out)
3132
3133 pot_out%name = pot_in%name
3134 pot_out%aliases = pot_in%aliases
3135 pot_out%z = pot_in%z
3136 pot_out%zeff = pot_in%zeff
3137 pot_out%zeff_correction = pot_in%zeff_correction
3138 pot_out%alpha_core_charge = pot_in%alpha_core_charge
3139 pot_out%ccore_charge = pot_in%ccore_charge
3140 pot_out%core_charge_radius = pot_in%core_charge_radius
3141 pot_out%ppl_radius = pot_in%ppl_radius
3142 pot_out%ppnl_radius = pot_in%ppnl_radius
3143 pot_out%ecp_local = pot_in%ecp_local
3144 pot_out%n_local = pot_in%n_local
3145 pot_out%nloc = pot_in%nloc
3146 pot_out%nrloc = pot_in%nrloc
3147 pot_out%aloc = pot_in%aloc
3148 pot_out%bloc = pot_in%bloc
3149 pot_out%ecp_semi_local = pot_in%ecp_semi_local
3150 pot_out%sl_lmax = pot_in%sl_lmax
3151 pot_out%npot = pot_in%npot
3152 pot_out%nrpot = pot_in%nrpot
3153 pot_out%apot = pot_in%apot
3154 pot_out%bpot = pot_in%bpot
3155 pot_out%n_nonlocal = pot_in%n_nonlocal
3156 pot_out%nppnl = pot_in%nppnl
3157 pot_out%lmax = pot_in%lmax
3158 pot_out%is_nonlocal = pot_in%is_nonlocal
3159 pot_out%has_nlcc = pot_in%has_nlcc
3160 pot_out%n_nlcc = pot_in%n_nlcc
3161
3162 IF (ASSOCIATED(pot_in%elec_conf)) THEN
3163 ALLOCATE (pot_out%elec_conf(lbound(pot_in%elec_conf, 1):ubound(pot_in%elec_conf, 1)))
3164 pot_out%elec_conf(:) = pot_in%elec_conf(:)
3165 END IF
3166 IF (ASSOCIATED(pot_in%a_local)) THEN
3167 ALLOCATE (pot_out%a_local(lbound(pot_in%a_local, 1):ubound(pot_in%a_local, 1)))
3168 pot_out%a_local(:) = pot_in%a_local(:)
3169 END IF
3170 IF (ASSOCIATED(pot_in%c_local)) THEN
3171 ALLOCATE (pot_out%c_local(lbound(pot_in%c_local, 1):ubound(pot_in%c_local, 1)))
3172 pot_out%c_local(:) = pot_in%c_local(:)
3173 END IF
3174 IF (ASSOCIATED(pot_in%a_nonlocal)) THEN
3175 ALLOCATE (pot_out%a_nonlocal(lbound(pot_in%a_nonlocal, 1):ubound(pot_in%a_nonlocal, 1)))
3176 pot_out%a_nonlocal(:) = pot_in%a_nonlocal(:)
3177 END IF
3178 IF (ASSOCIATED(pot_in%h_nonlocal)) THEN
3179 ALLOCATE (pot_out%h_nonlocal(lbound(pot_in%h_nonlocal, 1):ubound(pot_in%h_nonlocal, 1), &
3180 lbound(pot_in%h_nonlocal, 2):ubound(pot_in%h_nonlocal, 2)))
3181 pot_out%h_nonlocal(:, :) = pot_in%h_nonlocal(:, :)
3182 END IF
3183 IF (ASSOCIATED(pot_in%c_nonlocal)) THEN
3184 ALLOCATE (pot_out%c_nonlocal(lbound(pot_in%c_nonlocal, 1):ubound(pot_in%c_nonlocal, 1), &
3185 lbound(pot_in%c_nonlocal, 2):ubound(pot_in%c_nonlocal, 2), &
3186 lbound(pot_in%c_nonlocal, 3):ubound(pot_in%c_nonlocal, 3)))
3187 pot_out%c_nonlocal(:, :, :) = pot_in%c_nonlocal(:, :, :)
3188 END IF
3189 IF (ASSOCIATED(pot_in%cprj_ppnl)) THEN
3190 ALLOCATE (pot_out%cprj_ppnl(lbound(pot_in%cprj_ppnl, 1):ubound(pot_in%cprj_ppnl, 1), &
3191 lbound(pot_in%cprj_ppnl, 2):ubound(pot_in%cprj_ppnl, 2)))
3192 pot_out%cprj_ppnl(:, :) = pot_in%cprj_ppnl(:, :)
3193 END IF
3194 IF (ASSOCIATED(pot_in%vprj_ppnl)) THEN
3195 ALLOCATE (pot_out%vprj_ppnl(lbound(pot_in%vprj_ppnl, 1):ubound(pot_in%vprj_ppnl, 1)))
3196 pot_out%vprj_ppnl(:) = pot_in%vprj_ppnl(:)
3197 END IF
3198 IF (ASSOCIATED(pot_in%a_nlcc)) THEN
3199 ALLOCATE (pot_out%a_nlcc(lbound(pot_in%a_nlcc, 1):ubound(pot_in%a_nlcc, 1)))
3200 pot_out%a_nlcc(:) = pot_in%a_nlcc(:)
3201 END IF
3202 IF (ASSOCIATED(pot_in%c_nlcc)) THEN
3203 ALLOCATE (pot_out%c_nlcc(lbound(pot_in%c_nlcc, 1):ubound(pot_in%c_nlcc, 1)))
3204 pot_out%c_nlcc(:) = pot_in%c_nlcc(:)
3205 END IF
3206
3207 END SUBROUTINE copy_sgp_potential
3208
3209END 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:262
external_potential_types::copy_potential
Definition external_potential_types.F:313
external_potential_types::deallocate_potential
Definition external_potential_types.F:270
external_potential_types::get_potential
Definition external_potential_types.F:278
external_potential_types::init_potential
Definition external_potential_types.F:286
external_potential_types::read_potential
Definition external_potential_types.F:292
external_potential_types::set_potential
Definition external_potential_types.F:298
external_potential_types::write_potential
Definition external_potential_types.F:306
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:691
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:786
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:2379
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:1223
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:1156
input_section_types::section_vals_get
subroutine, public section_vals_get(section_vals, ref_count, n_repetition, n_subs_vals_rep, section, explicit)
returns various attributes about the section_vals
Definition input_section_types.F:704
input_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::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:1204
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:23
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
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:70
external_potential_types::fist_potential_type
Definition external_potential_types.F:85
external_potential_types::gth_potential_p_type
Definition external_potential_types.F:229
external_potential_types::gth_potential_type
Definition external_potential_types.F:116
external_potential_types::local_potential_type
Definition external_potential_types.F:98
external_potential_types::sgp_potential_p_type
Definition external_potential_types.F:237
external_potential_types::sgp_potential_type
Definition external_potential_types.F:174
input_section_types::section_vals_type
stores the values of a section
Definition input_section_types.F:127
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:721