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external_potential_types.F
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1!--------------------------------------------------------------------------------------------------!
2! CP2K: A general program to perform molecular dynamics simulations !
3! Copyright 2000-2026 CP2K developers group <https://cp2k.org> !
4! !
5! SPDX-License-Identifier: GPL-2.0-or-later !
6!--------------------------------------------------------------------------------------------------!
7
8! **************************************************************************************************
9!> \brief Definition of the atomic potential types.
10!> \par History
11!> GT, 22.09.2002: added elp_potential_types
12!> \author Matthias Krack (04.07.2000)
13! **************************************************************************************************
14MODULE external_potential_types
15
16 USE ao_util, ONLY: exp_radius
17 USE bibliography, ONLY: goedecker1996,&
18 hartwigsen1998,&
19 krack2000,&
20 krack2005,&
21 cite_reference
22 USE cp_linked_list_input, ONLY: cp_sll_val_next,&
23 cp_sll_val_type
24 USE cp_parser_methods, ONLY: parser_get_next_line,&
25 parser_get_object,&
26 parser_search_string,&
27 parser_test_next_token
28 USE cp_parser_types, ONLY: cp_parser_type,&
29 parser_create,&
30 parser_release
31 USE input_section_types, ONLY: section_vals_get,&
32 section_vals_list_get,&
33 section_vals_type,&
34 section_vals_val_set
35 USE input_val_types, ONLY: val_get,&
36 val_type
37 USE kinds, ONLY: default_path_length,&
38 default_string_length,&
39 dp
40 USE mathconstants, ONLY: dfac,&
41 fac,&
42 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_all_potential_files, &
295 read_local_potential, &
296 read_local_potential_files, &
297 read_gth_potential, &
298 read_gth_potential_files
299 END INTERFACE
300
301 INTERFACE set_potential
302 MODULE PROCEDURE set_all_potential, &
303 set_fist_potential, &
304 set_local_potential, &
305 set_gth_potential, &
306 set_sgp_potential
307 END INTERFACE
308
309 INTERFACE write_potential
310 MODULE PROCEDURE write_all_potential, &
311 write_local_potential, &
312 write_gth_potential, &
313 write_sgp_potential
314 END INTERFACE
315
316 INTERFACE copy_potential
317 MODULE PROCEDURE copy_all_potential, &
318 copy_gth_potential, &
319 copy_sgp_potential
320 END INTERFACE
321
322CONTAINS
323
324! **************************************************************************************************
325!> \brief Abort after a potential could not be found in any requested library file.
326!> \param element_symbol ...
327!> \param potential_name ...
328!> \param potential_file_names ...
329! **************************************************************************************************
330 SUBROUTINE potential_files_not_found(element_symbol, potential_name, potential_file_names)
331
332 CHARACTER(LEN=*), INTENT(IN) :: element_symbol, potential_name
333 CHARACTER(LEN=*), DIMENSION(:), INTENT(IN) :: potential_file_names
334
335 CHARACTER(LEN=:), ALLOCATABLE :: file_list
336 INTEGER :: i
337
338 file_list = ""
339 DO i = 1, SIZE(potential_file_names)
340 file_list = trim(file_list)//"<"//trim(potential_file_names(i))//"> "
341 END DO
342 CALL cp_abort(__location__, &
343 "The requested potential <"//trim(potential_name)// &
344 "> for element <"//trim(element_symbol)// &
345 "> was not found in the potential files "//trim(file_list))
346
347 END SUBROUTINE potential_files_not_found
348
349! **************************************************************************************************
350!> \brief Allocate an atomic all-electron potential data set.
351!> \param potential ...
352!> \date 25.07.2000,
353!> \author MK
354!> \version 1.0
355! **************************************************************************************************
356 SUBROUTINE allocate_all_potential(potential)
357 TYPE(all_potential_type), INTENT(INOUT), POINTER :: potential
358
359 IF (ASSOCIATED(potential)) CALL deallocate_potential(potential)
360
361 ALLOCATE (potential)
362
363 END SUBROUTINE allocate_all_potential
364
365! **************************************************************************************************
366!> \brief Allocate an effective charge and inducible dipole potential data set.
367!> \param potential ...
368!> \date 05.03.2010
369!> \author Toon.Verstraelen@gmail.com
370! **************************************************************************************************
371 SUBROUTINE allocate_fist_potential(potential)
372 TYPE(fist_potential_type), INTENT(INOUT), POINTER :: potential
373
374 IF (ASSOCIATED(potential)) CALL deallocate_potential(potential)
375
376 ALLOCATE (potential)
377
378 END SUBROUTINE allocate_fist_potential
379
380! **************************************************************************************************
381!> \brief Allocate an atomic local potential data set.
382!> \param potential ...
383!> \date 24.01.2014
384!> \author JGH
385!> \version 1.0
386! **************************************************************************************************
387 SUBROUTINE allocate_local_potential(potential)
388 TYPE(local_potential_type), INTENT(INOUT), POINTER :: potential
389
390 IF (ASSOCIATED(potential)) CALL deallocate_potential(potential)
391
392 ALLOCATE (potential)
393
394 END SUBROUTINE allocate_local_potential
395
396! **************************************************************************************************
397!> \brief Allocate an atomic GTH potential data set.
398!> \param potential ...
399!> \date 25.07.2000
400!> \author MK
401!> \version 1.0
402! **************************************************************************************************
403 SUBROUTINE allocate_gth_potential(potential)
404 TYPE(gth_potential_type), INTENT(INOUT), POINTER :: potential
405
406 IF (ASSOCIATED(potential)) CALL deallocate_potential(potential)
407
408 ALLOCATE (potential)
409
410 END SUBROUTINE allocate_gth_potential
411
412! **************************************************************************************************
413!> \brief Allocate an atomic SGP potential data set.
414!> \param potential ...
415!> \version 1.0
416! **************************************************************************************************
417 SUBROUTINE allocate_sgp_potential(potential)
418 TYPE(sgp_potential_type), INTENT(INOUT), POINTER :: potential
419
420 IF (ASSOCIATED(potential)) CALL deallocate_potential(potential)
421
422 ALLOCATE (potential)
423
424 END SUBROUTINE allocate_sgp_potential
425! **************************************************************************************************
426!> \brief Deallocate an atomic all-electron potential data set.
427!> \param potential ...
428!> \date 03.11.2000
429!> \author MK
430!> \version 1.0
431! **************************************************************************************************
432 SUBROUTINE deallocate_all_potential(potential)
433 TYPE(all_potential_type), POINTER :: potential
434
435 IF (.NOT. ASSOCIATED(potential)) THEN
436 cpabort("The pointer potential is not associated.")
437 END IF
438
439 DEALLOCATE (potential%elec_conf)
440 DEALLOCATE (potential)
441
442 END SUBROUTINE deallocate_all_potential
443
444! **************************************************************************************************
445!> \brief Deallocate an effective charge and inducible dipole potential data set.
446!> \param potential ...
447!> \date 05.03.2010
448!> \author Toon.Verstraelen@gmail.com
449! **************************************************************************************************
450 SUBROUTINE deallocate_fist_potential(potential)
451 TYPE(fist_potential_type), POINTER :: potential
452
453 IF (.NOT. ASSOCIATED(potential)) THEN
454 cpabort("The pointer potential is not associated.")
455 END IF
456
457 ! Nothing exciting here yet.
458 DEALLOCATE (potential)
459
460 END SUBROUTINE deallocate_fist_potential
461
462! **************************************************************************************************
463!> \brief Deallocate an atomic local potential data set.
464!> \param potential ...
465!> \date 24.01.2014
466!> \author JGH
467!> \version 1.0
468! **************************************************************************************************
469 SUBROUTINE deallocate_local_potential(potential)
470 TYPE(local_potential_type), POINTER :: potential
471
472 IF (.NOT. ASSOCIATED(potential)) THEN
473 cpabort("The pointer potential is not associated.")
474 END IF
475
476 IF (ASSOCIATED(potential%alpha)) THEN
477 DEALLOCATE (potential%alpha)
478 END IF
479 IF (ASSOCIATED(potential%cval)) THEN
480 DEALLOCATE (potential%cval)
481 END IF
482
483 DEALLOCATE (potential)
484
485 END SUBROUTINE deallocate_local_potential
486
487! **************************************************************************************************
488!> \brief Deallocate an atomic GTH potential data set.
489!> \param potential ...
490!> \date 03.11.2000
491!> \author MK
492!> \version 1.0
493! **************************************************************************************************
494 SUBROUTINE deallocate_gth_potential(potential)
495 TYPE(gth_potential_type), POINTER :: potential
496
497 IF (.NOT. ASSOCIATED(potential)) THEN
498 cpabort("The pointer potential is not associated.")
499 END IF
500
501 DEALLOCATE (potential%elec_conf)
502 ! Deallocate the parameters of the local part
503
504 IF (ASSOCIATED(potential%cexp_ppl)) THEN
505 DEALLOCATE (potential%cexp_ppl)
506 END IF
507
508 ! Deallocate the parameters of the non-local part
509 IF (ASSOCIATED(potential%alpha_ppnl)) THEN
510 DEALLOCATE (potential%alpha_ppnl)
511 DEALLOCATE (potential%cprj)
512 DEALLOCATE (potential%cprj_ppnl)
513 DEALLOCATE (potential%hprj_ppnl)
514 DEALLOCATE (potential%kprj_ppnl)
515 DEALLOCATE (potential%nprj_ppnl)
516 DEALLOCATE (potential%vprj_ppnl)
517 DEALLOCATE (potential%wprj_ppnl)
518 END IF
519
520 IF (ASSOCIATED(potential%alpha_lpot)) THEN
521 DEALLOCATE (potential%alpha_lpot)
522 DEALLOCATE (potential%nct_lpot)
523 DEALLOCATE (potential%cval_lpot)
524 END IF
525
526 IF (ASSOCIATED(potential%alpha_lsd)) THEN
527 DEALLOCATE (potential%alpha_lsd)
528 DEALLOCATE (potential%nct_lsd)
529 DEALLOCATE (potential%cval_lsd)
530 END IF
531
532 IF (ASSOCIATED(potential%alpha_nlcc)) THEN
533 DEALLOCATE (potential%alpha_nlcc)
534 DEALLOCATE (potential%nct_nlcc)
535 DEALLOCATE (potential%cval_nlcc)
536 END IF
537
538 DEALLOCATE (potential)
539
540 END SUBROUTINE deallocate_gth_potential
541
542! **************************************************************************************************
543!> \brief Deallocate an atomic SGP potential data set.
544!> \param potential ...
545! **************************************************************************************************
546 SUBROUTINE deallocate_sgp_potential(potential)
547 TYPE(sgp_potential_type), POINTER :: potential
548
549 IF (.NOT. ASSOCIATED(potential)) THEN
550 cpabort("The pointer potential is not associated.")
551 END IF
552
553 IF (ASSOCIATED(potential%elec_conf)) THEN
554 DEALLOCATE (potential%elec_conf)
555 END IF
556 IF (ASSOCIATED(potential%a_local)) THEN
557 DEALLOCATE (potential%a_local)
558 END IF
559 IF (ASSOCIATED(potential%c_local)) THEN
560 DEALLOCATE (potential%c_local)
561 END IF
562
563 IF (ASSOCIATED(potential%a_nonlocal)) THEN
564 DEALLOCATE (potential%a_nonlocal)
565 END IF
566 IF (ASSOCIATED(potential%h_nonlocal)) THEN
567 DEALLOCATE (potential%h_nonlocal)
568 END IF
569 IF (ASSOCIATED(potential%c_nonlocal)) THEN
570 DEALLOCATE (potential%c_nonlocal)
571 END IF
572 IF (ASSOCIATED(potential%cprj_ppnl)) THEN
573 DEALLOCATE (potential%cprj_ppnl)
574 END IF
575 IF (ASSOCIATED(potential%vprj_ppnl)) THEN
576 DEALLOCATE (potential%vprj_ppnl)
577 END IF
578
579 IF (ASSOCIATED(potential%a_nlcc)) THEN
580 DEALLOCATE (potential%a_nlcc)
581 END IF
582 IF (ASSOCIATED(potential%c_nlcc)) THEN
583 DEALLOCATE (potential%c_nlcc)
584 END IF
585
586 DEALLOCATE (potential)
587
588 END SUBROUTINE deallocate_sgp_potential
589
590! **************************************************************************************************
591!> \brief Get attributes of an all-electron potential data set.
592!> \param potential ...
593!> \param name ...
594!> \param alpha_core_charge ...
595!> \param ccore_charge ...
596!> \param core_charge_radius ...
597!> \param z ...
598!> \param zeff ...
599!> \param zeff_correction ...
600!> \param elec_conf ...
601!> \date 11.01.2002
602!> \author MK
603!> \version 1.0
604! **************************************************************************************************
605 SUBROUTINE get_all_potential(potential, name, alpha_core_charge, &
606 ccore_charge, core_charge_radius, z, zeff, &
607 zeff_correction, elec_conf)
608 TYPE(all_potential_type), INTENT(IN) :: potential
609 CHARACTER(LEN=default_string_length), &
610 INTENT(OUT), OPTIONAL :: name
611 REAL(KIND=dp), INTENT(OUT), OPTIONAL :: alpha_core_charge, ccore_charge, &
612 core_charge_radius
613 INTEGER, INTENT(OUT), OPTIONAL :: z
614 REAL(KIND=dp), INTENT(OUT), OPTIONAL :: zeff, zeff_correction
615 INTEGER, DIMENSION(:), OPTIONAL, POINTER :: elec_conf
616
617 IF (PRESENT(name)) name = potential%name
618 IF (PRESENT(alpha_core_charge)) THEN
619 alpha_core_charge = potential%alpha_core_charge
620 END IF
621 IF (PRESENT(ccore_charge)) ccore_charge = potential%ccore_charge
622 IF (PRESENT(core_charge_radius)) THEN
623 core_charge_radius = potential%core_charge_radius
624 END IF
625 IF (PRESENT(z)) z = potential%z
626 IF (PRESENT(zeff)) zeff = potential%zeff
627 IF (PRESENT(zeff_correction)) zeff_correction = potential%zeff_correction
628 IF (PRESENT(elec_conf)) elec_conf => potential%elec_conf
629
630 END SUBROUTINE get_all_potential
631
632! **************************************************************************************************
633!> \brief Get attributes of an effective point charge and inducible dipole
634!> potential.
635!> \param potential ...
636!> \param name ...
637!> \param apol ...
638!> \param cpol ...
639!> \param mm_radius ...
640!> \param qeff ...
641!> \param qmmm_corr_radius ...
642!> \param qmmm_radius ...
643!> \date 05.03-2010
644!> \author Toon.Verstraelen@UGent.be
645! **************************************************************************************************
646 ELEMENTAL SUBROUTINE get_fist_potential(potential, name, apol, cpol, mm_radius, qeff, &
647 qmmm_corr_radius, qmmm_radius)
648 TYPE(fist_potential_type), INTENT(IN) :: potential
649 CHARACTER(LEN=default_string_length), &
650 INTENT(OUT), OPTIONAL :: name
651 REAL(kind=dp), INTENT(OUT), OPTIONAL :: apol, cpol, mm_radius, qeff, &
652 qmmm_corr_radius, qmmm_radius
653
654 IF (PRESENT(name)) name = potential%name
655 IF (PRESENT(apol)) apol = potential%apol
656 IF (PRESENT(cpol)) cpol = potential%cpol
657 IF (PRESENT(mm_radius)) mm_radius = potential%mm_radius
658 IF (PRESENT(qeff)) qeff = potential%qeff
659 IF (PRESENT(qmmm_corr_radius)) qmmm_corr_radius = potential%qmmm_corr_radius
660 IF (PRESENT(qmmm_radius)) qmmm_radius = potential%qmmm_radius
661
662 END SUBROUTINE get_fist_potential
663
664! **************************************************************************************************
665!> \brief Get attributes of an atomic local potential data set.
666!> \param potential ...
667!> \param name ...
668!> \param ngau ...
669!> \param npol ...
670!> \param alpha ...
671!> \param cval ...
672!> \param radius ...
673!> \date 24.01.2014
674!> \author JGH
675!> \version 1.0
676! **************************************************************************************************
677 SUBROUTINE get_local_potential(potential, name, ngau, npol, alpha, cval, radius)
678 TYPE(local_potential_type), INTENT(IN) :: potential
679 CHARACTER(LEN=default_string_length), &
680 INTENT(OUT), OPTIONAL :: name
681 INTEGER, INTENT(OUT), OPTIONAL :: ngau, npol
682 REAL(kind=dp), DIMENSION(:), OPTIONAL, POINTER :: alpha
683 REAL(kind=dp), DIMENSION(:, :), OPTIONAL, POINTER :: cval
684 REAL(kind=dp), INTENT(OUT), OPTIONAL :: radius
685
686 IF (PRESENT(name)) name = potential%name
687 IF (PRESENT(ngau)) ngau = potential%ngau
688 IF (PRESENT(npol)) npol = potential%npol
689 IF (PRESENT(alpha)) alpha => potential%alpha
690 IF (PRESENT(cval)) cval => potential%cval
691 IF (PRESENT(radius)) radius = potential%radius
692
693 END SUBROUTINE get_local_potential
694
695! **************************************************************************************************
696!> \brief Get attributes of a GTH potential data set.
697!> \param potential ...
698!> \param name ...
699!> \param aliases ...
700!> \param alpha_core_charge ...
701!> \param alpha_ppl ...
702!> \param ccore_charge ...
703!> \param cerf_ppl ...
704!> \param core_charge_radius ...
705!> \param ppl_radius ...
706!> \param ppnl_radius ...
707!> \param lppnl ...
708!> \param lprj_ppnl_max ...
709!> \param nexp_ppl ...
710!> \param nppnl ...
711!> \param nprj_ppnl_max ...
712!> \param z ...
713!> \param zeff ...
714!> \param zeff_correction ...
715!> \param ppl_present ...
716!> \param ppnl_present ...
717!> \param soc_present ...
718!> \param alpha_ppnl ...
719!> \param cexp_ppl ...
720!> \param elec_conf ...
721!> \param nprj_ppnl ...
722!> \param cprj ...
723!> \param cprj_ppnl ...
724!> \param vprj_ppnl ...
725!> \param wprj_ppnl ...
726!> \param hprj_ppnl ...
727!> \param kprj_ppnl ...
728!> \param lpot_present ...
729!> \param nexp_lpot ...
730!> \param alpha_lpot ...
731!> \param nct_lpot ...
732!> \param cval_lpot ...
733!> \param lsd_present ...
734!> \param nexp_lsd ...
735!> \param alpha_lsd ...
736!> \param nct_lsd ...
737!> \param cval_lsd ...
738!> \param nlcc_present ...
739!> \param nexp_nlcc ...
740!> \param alpha_nlcc ...
741!> \param nct_nlcc ...
742!> \param cval_nlcc ...
743!> \param monovalent ...
744!> \date 11.01.2002
745!> \author MK
746!> \version 1.0
747! **************************************************************************************************
748 SUBROUTINE get_gth_potential(potential, name, aliases, alpha_core_charge, &
749 alpha_ppl, ccore_charge, cerf_ppl, &
750 core_charge_radius, ppl_radius, ppnl_radius, &
751 lppnl, lprj_ppnl_max, nexp_ppl, nppnl, &
752 nprj_ppnl_max, z, zeff, zeff_correction, &
753 ppl_present, ppnl_present, soc_present, &
754 alpha_ppnl, cexp_ppl, elec_conf, nprj_ppnl, cprj, &
755 cprj_ppnl, vprj_ppnl, wprj_ppnl, hprj_ppnl, kprj_ppnl, &
756 lpot_present, nexp_lpot, alpha_lpot, nct_lpot, cval_lpot, &
757 lsd_present, nexp_lsd, alpha_lsd, nct_lsd, cval_lsd, &
758 nlcc_present, nexp_nlcc, alpha_nlcc, nct_nlcc, cval_nlcc, &
759 monovalent)
760
761 TYPE(gth_potential_type), INTENT(IN) :: potential
762 CHARACTER(LEN=default_string_length), &
763 INTENT(OUT), OPTIONAL :: name, aliases
764 REAL(kind=dp), INTENT(OUT), OPTIONAL :: alpha_core_charge, alpha_ppl, &
765 ccore_charge, cerf_ppl, &
766 core_charge_radius, ppl_radius, &
767 ppnl_radius
768 INTEGER, INTENT(OUT), OPTIONAL :: lppnl, lprj_ppnl_max, nexp_ppl, nppnl, &
769 nprj_ppnl_max, z
770 REAL(kind=dp), INTENT(OUT), OPTIONAL :: zeff, zeff_correction
771 LOGICAL, INTENT(OUT), OPTIONAL :: ppl_present, ppnl_present, soc_present
772 REAL(kind=dp), DIMENSION(:), OPTIONAL, POINTER :: alpha_ppnl, cexp_ppl
773 INTEGER, DIMENSION(:), OPTIONAL, POINTER :: elec_conf, nprj_ppnl
774 REAL(kind=dp), DIMENSION(:, :), OPTIONAL, POINTER :: cprj, cprj_ppnl, vprj_ppnl, wprj_ppnl
775 REAL(kind=dp), DIMENSION(:, :, :), OPTIONAL, &
776 POINTER :: hprj_ppnl, kprj_ppnl
777 LOGICAL, INTENT(OUT), OPTIONAL :: lpot_present
778 INTEGER, INTENT(OUT), OPTIONAL :: nexp_lpot
779 REAL(kind=dp), DIMENSION(:), OPTIONAL, POINTER :: alpha_lpot
780 INTEGER, DIMENSION(:), OPTIONAL, POINTER :: nct_lpot
781 REAL(kind=dp), DIMENSION(:, :), OPTIONAL, POINTER :: cval_lpot
782 LOGICAL, INTENT(OUT), OPTIONAL :: lsd_present
783 INTEGER, INTENT(OUT), OPTIONAL :: nexp_lsd
784 REAL(kind=dp), DIMENSION(:), OPTIONAL, POINTER :: alpha_lsd
785 INTEGER, DIMENSION(:), OPTIONAL, POINTER :: nct_lsd
786 REAL(kind=dp), DIMENSION(:, :), OPTIONAL, POINTER :: cval_lsd
787 LOGICAL, INTENT(OUT), OPTIONAL :: nlcc_present
788 INTEGER, INTENT(OUT), OPTIONAL :: nexp_nlcc
789 REAL(kind=dp), DIMENSION(:), OPTIONAL, POINTER :: alpha_nlcc
790 INTEGER, DIMENSION(:), OPTIONAL, POINTER :: nct_nlcc
791 REAL(kind=dp), DIMENSION(:, :), OPTIONAL, POINTER :: cval_nlcc
792 LOGICAL, INTENT(OUT), OPTIONAL :: monovalent
793
794 IF (PRESENT(name)) name = potential%name
795 IF (PRESENT(aliases)) aliases = potential%aliases
796 IF (PRESENT(alpha_core_charge)) THEN
797 alpha_core_charge = potential%alpha_core_charge
798 END IF
799 IF (PRESENT(alpha_ppl)) alpha_ppl = potential%alpha_ppl
800 IF (PRESENT(ccore_charge)) ccore_charge = potential%ccore_charge
801 IF (PRESENT(cerf_ppl)) cerf_ppl = potential%cerf_ppl
802 IF (PRESENT(core_charge_radius)) THEN
803 core_charge_radius = potential%core_charge_radius
804 END IF
805 IF (PRESENT(ppl_radius)) ppl_radius = potential%ppl_radius
806 IF (PRESENT(ppnl_radius)) ppnl_radius = potential%ppnl_radius
807 IF (PRESENT(soc_present)) soc_present = potential%soc
808 IF (PRESENT(lppnl)) lppnl = potential%lppnl
809 IF (PRESENT(lprj_ppnl_max)) lprj_ppnl_max = potential%lprj_ppnl_max
810 IF (PRESENT(nexp_ppl)) nexp_ppl = potential%nexp_ppl
811 IF (PRESENT(nppnl)) nppnl = potential%nppnl
812 IF (PRESENT(nprj_ppnl_max)) nprj_ppnl_max = potential%nprj_ppnl_max
813 IF (PRESENT(z)) z = potential%z
814 IF (PRESENT(zeff)) zeff = potential%zeff
815 IF (PRESENT(zeff_correction)) zeff_correction = potential%zeff_correction
816 IF (PRESENT(ppl_present)) ppl_present = (potential%nexp_ppl > 0)
817 IF (PRESENT(ppnl_present)) ppnl_present = (potential%nppnl > 0)
818 IF (PRESENT(alpha_ppnl)) alpha_ppnl => potential%alpha_ppnl
819 IF (PRESENT(cexp_ppl)) cexp_ppl => potential%cexp_ppl
820 IF (PRESENT(elec_conf)) elec_conf => potential%elec_conf
821 IF (PRESENT(nprj_ppnl)) nprj_ppnl => potential%nprj_ppnl
822 IF (PRESENT(cprj)) cprj => potential%cprj
823 IF (PRESENT(cprj_ppnl)) cprj_ppnl => potential%cprj_ppnl
824 IF (PRESENT(hprj_ppnl)) hprj_ppnl => potential%hprj_ppnl
825 IF (PRESENT(kprj_ppnl)) kprj_ppnl => potential%kprj_ppnl
826 IF (PRESENT(vprj_ppnl)) vprj_ppnl => potential%vprj_ppnl
827 IF (PRESENT(wprj_ppnl)) wprj_ppnl => potential%wprj_ppnl
828
829 IF (PRESENT(lpot_present)) lpot_present = potential%lpotextended
830 IF (PRESENT(nexp_lpot)) nexp_lpot = potential%nexp_lpot
831 IF (PRESENT(alpha_lpot)) alpha_lpot => potential%alpha_lpot
832 IF (PRESENT(nct_lpot)) nct_lpot => potential%nct_lpot
833 IF (PRESENT(cval_lpot)) cval_lpot => potential%cval_lpot
834
835 IF (PRESENT(lsd_present)) lsd_present = potential%lsdpot
836 IF (PRESENT(nexp_lsd)) nexp_lsd = potential%nexp_lsd
837 IF (PRESENT(alpha_lsd)) alpha_lsd => potential%alpha_lsd
838 IF (PRESENT(nct_lsd)) nct_lsd => potential%nct_lsd
839 IF (PRESENT(cval_lsd)) cval_lsd => potential%cval_lsd
840
841 IF (PRESENT(nlcc_present)) nlcc_present = potential%nlcc
842 IF (PRESENT(nexp_nlcc)) nexp_nlcc = potential%nexp_nlcc
843 IF (PRESENT(alpha_nlcc)) alpha_nlcc => potential%alpha_nlcc
844 IF (PRESENT(nct_nlcc)) nct_nlcc => potential%nct_nlcc
845 IF (PRESENT(cval_nlcc)) cval_nlcc => potential%cval_nlcc
846
847 IF (PRESENT(monovalent)) monovalent = potential%monovalent
848
849 END SUBROUTINE get_gth_potential
850
851! **************************************************************************************************
852!> \brief ...
853!> \param potential ...
854!> \param name ...
855!> \param description ...
856!> \param aliases ...
857!> \param elec_conf ...
858!> \param z ...
859!> \param zeff ...
860!> \param zeff_correction ...
861!> \param alpha_core_charge ...
862!> \param ccore_charge ...
863!> \param core_charge_radius ...
864!> \param ppl_radius ...
865!> \param ppnl_radius ...
866!> \param ppl_present ...
867!> \param ppnl_present ...
868!> \param ppsl_present ...
869!> \param ecp_local ...
870!> \param n_local ...
871!> \param a_local ...
872!> \param c_local ...
873!> \param nloc ...
874!> \param nrloc ...
875!> \param aloc ...
876!> \param bloc ...
877!> \param ecp_semi_local ...
878!> \param sl_lmax ...
879!> \param npot ...
880!> \param nrpot ...
881!> \param apot ...
882!> \param bpot ...
883!> \param n_nonlocal ...
884!> \param nppnl ...
885!> \param lmax ...
886!> \param is_nonlocal ...
887!> \param a_nonlocal ...
888!> \param h_nonlocal ...
889!> \param c_nonlocal ...
890!> \param cprj_ppnl ...
891!> \param vprj_ppnl ...
892!> \param has_nlcc ...
893!> \param n_nlcc ...
894!> \param a_nlcc ...
895!> \param c_nlcc ...
896! **************************************************************************************************
897 SUBROUTINE get_sgp_potential(potential, name, description, aliases, elec_conf, &
898 z, zeff, zeff_correction, alpha_core_charge, &
899 ccore_charge, core_charge_radius, &
900 ppl_radius, ppnl_radius, ppl_present, ppnl_present, ppsl_present, &
901 ecp_local, n_local, a_local, c_local, &
902 nloc, nrloc, aloc, bloc, &
903 ecp_semi_local, sl_lmax, npot, nrpot, apot, bpot, &
904 n_nonlocal, nppnl, lmax, is_nonlocal, a_nonlocal, h_nonlocal, c_nonlocal, &
905 cprj_ppnl, vprj_ppnl, has_nlcc, n_nlcc, a_nlcc, c_nlcc)
906
907 TYPE(sgp_potential_type), INTENT(IN) :: potential
908 CHARACTER(LEN=default_string_length), &
909 INTENT(OUT), OPTIONAL :: name
910 CHARACTER(LEN=default_string_length), &
911 DIMENSION(4), INTENT(OUT), OPTIONAL :: description
912 CHARACTER(LEN=default_string_length), &
913 INTENT(OUT), OPTIONAL :: aliases
914 INTEGER, DIMENSION(:), OPTIONAL, POINTER :: elec_conf
915 INTEGER, INTENT(OUT), OPTIONAL :: z
916 REAL(KIND=dp), INTENT(OUT), OPTIONAL :: zeff, zeff_correction, &
917 alpha_core_charge, ccore_charge, &
918 core_charge_radius, ppl_radius, &
919 ppnl_radius
920 LOGICAL, INTENT(OUT), OPTIONAL :: ppl_present, ppnl_present, ppsl_present, &
921 ecp_local
922 INTEGER, INTENT(OUT), OPTIONAL :: n_local
923 REAL(KIND=dp), DIMENSION(:), OPTIONAL, POINTER :: a_local, c_local
924 INTEGER, INTENT(OUT), OPTIONAL :: nloc
925 INTEGER, DIMENSION(1:10), INTENT(OUT), OPTIONAL :: nrloc
926 REAL(dp), DIMENSION(1:10), INTENT(OUT), OPTIONAL :: aloc, bloc
927 LOGICAL, INTENT(OUT), OPTIONAL :: ecp_semi_local
928 INTEGER, INTENT(OUT), OPTIONAL :: sl_lmax
929 INTEGER, DIMENSION(0:10), OPTIONAL :: npot
930 INTEGER, DIMENSION(1:15, 0:10), OPTIONAL :: nrpot
931 REAL(dp), DIMENSION(1:15, 0:10), OPTIONAL :: apot, bpot
932 INTEGER, INTENT(OUT), OPTIONAL :: n_nonlocal, nppnl, lmax
933 LOGICAL, DIMENSION(0:5), OPTIONAL :: is_nonlocal
934 REAL(KIND=dp), DIMENSION(:), OPTIONAL, POINTER :: a_nonlocal
935 REAL(KIND=dp), DIMENSION(:, :), OPTIONAL, POINTER :: h_nonlocal
936 REAL(KIND=dp), DIMENSION(:, :, :), OPTIONAL, &
937 POINTER :: c_nonlocal
938 REAL(KIND=dp), DIMENSION(:, :), OPTIONAL, POINTER :: cprj_ppnl
939 REAL(KIND=dp), DIMENSION(:), OPTIONAL, POINTER :: vprj_ppnl
940 LOGICAL, INTENT(OUT), OPTIONAL :: has_nlcc
941 INTEGER, INTENT(OUT), OPTIONAL :: n_nlcc
942 REAL(KIND=dp), DIMENSION(:), OPTIONAL, POINTER :: a_nlcc, c_nlcc
943
944 IF (PRESENT(name)) name = potential%name
945 IF (PRESENT(aliases)) aliases = potential%aliases
946 IF (PRESENT(description)) description = potential%description
947
948 IF (PRESENT(elec_conf)) elec_conf => potential%elec_conf
949
950 IF (PRESENT(z)) z = potential%z
951 IF (PRESENT(zeff)) zeff = potential%zeff
952 IF (PRESENT(zeff_correction)) zeff_correction = potential%zeff_correction
953 IF (PRESENT(alpha_core_charge)) alpha_core_charge = potential%alpha_core_charge
954 IF (PRESENT(ccore_charge)) ccore_charge = potential%ccore_charge
955 IF (PRESENT(core_charge_radius)) core_charge_radius = potential%core_charge_radius
956
957 IF (PRESENT(ppl_radius)) ppl_radius = potential%ppl_radius
958 IF (PRESENT(ppnl_radius)) ppnl_radius = potential%ppnl_radius
959 IF (PRESENT(ppl_present)) THEN
960 ppl_present = (potential%nloc > 0 .OR. potential%n_local > 0)
961 END IF
962 IF (PRESENT(ppnl_present)) THEN
963 ppnl_present = any(potential%is_nonlocal)
964 END IF
965 IF (PRESENT(ppsl_present)) THEN
966 ppsl_present = potential%ecp_semi_local
967 END IF
968
969 IF (PRESENT(ecp_local)) ecp_local = potential%ecp_local
970 IF (PRESENT(n_local)) n_local = potential%n_local
971 IF (PRESENT(a_local)) a_local => potential%a_local
972 IF (PRESENT(c_local)) c_local => potential%c_local
973
974 IF (PRESENT(nloc)) nloc = potential%nloc
975 IF (PRESENT(nrloc)) nrloc = potential%nrloc
976 IF (PRESENT(aloc)) aloc = potential%aloc
977 IF (PRESENT(bloc)) bloc = potential%bloc
978
979 IF (PRESENT(ecp_semi_local)) ecp_semi_local = potential%ecp_semi_local
980 IF (PRESENT(sl_lmax)) sl_lmax = potential%sl_lmax
981 IF (PRESENT(npot)) npot = potential%npot
982 IF (PRESENT(nrpot)) nrpot = potential%nrpot
983 IF (PRESENT(apot)) apot = potential%apot
984 IF (PRESENT(bpot)) bpot = potential%bpot
985
986 IF (PRESENT(n_nonlocal)) n_nonlocal = potential%n_nonlocal
987 IF (PRESENT(nppnl)) nppnl = potential%nppnl
988 IF (PRESENT(lmax)) lmax = potential%lmax
989 IF (PRESENT(is_nonlocal)) is_nonlocal(:) = potential%is_nonlocal(:)
990 IF (PRESENT(a_nonlocal)) a_nonlocal => potential%a_nonlocal
991 IF (PRESENT(c_nonlocal)) c_nonlocal => potential%c_nonlocal
992 IF (PRESENT(h_nonlocal)) h_nonlocal => potential%h_nonlocal
993 IF (PRESENT(cprj_ppnl)) cprj_ppnl => potential%cprj_ppnl
994 IF (PRESENT(vprj_ppnl)) vprj_ppnl => potential%vprj_ppnl
995
996 IF (PRESENT(has_nlcc)) has_nlcc = potential%has_nlcc
997 IF (PRESENT(n_nlcc)) n_nlcc = potential%n_nlcc
998 IF (PRESENT(a_nlcc)) a_nlcc => potential%a_nlcc
999 IF (PRESENT(c_nlcc)) c_nlcc => potential%c_nlcc
1000
1001 END SUBROUTINE get_sgp_potential
1002
1003! **************************************************************************************************
1004!> \brief Initialise the coefficients of the projectors of the non-local
1005!> part of the GTH pseudopotential and the transformation matrices
1006!> for Cartesian overlap integrals between the orbital basis
1007!> functions and the projector functions.
1008!> \param potential ...
1009!> \date 16.10.2000
1010!> \author MK
1011!> \version 1.0
1012! **************************************************************************************************
1013 ELEMENTAL SUBROUTINE init_cprj_ppnl(potential)
1014
1015 TYPE(gth_potential_type), INTENT(INOUT) :: potential
1016
1017 INTEGER :: cpx, cpy, cpz, cx, cy, cz, ico, iprj, &
1018 iprj_ppnl, l, lp, lprj_ppnl, nprj, px, &
1019 py, pz
1020 REAL(kind=dp) :: alpha_ppnl, cp
1021
1022 nprj = 0
1023
1024 DO l = 0, potential%lppnl
1025 alpha_ppnl = potential%alpha_ppnl(l)
1026 DO iprj_ppnl = 1, potential%nprj_ppnl(l)
1027 lp = iprj_ppnl - 1
1028 lprj_ppnl = l + 2*lp
1029 cp = sqrt(2.0_dp**(2.0_dp*real(lprj_ppnl, dp) + 3.5_dp)* &
1030 alpha_ppnl**(real(lprj_ppnl, dp) + 1.5_dp)/ &
1031 (rootpi*dfac(2*lprj_ppnl + 1)))
1032 potential%cprj_ppnl(iprj_ppnl, l) = cp
1033 DO cx = 0, l
1034 DO cy = 0, l - cx
1035 cz = l - cx - cy
1036 iprj = nprj + co(cx, cy, cz)
1037 DO px = 0, lp
1038 DO py = 0, lp - px
1039 pz = lp - px - py
1040 cpx = cx + 2*px
1041 cpy = cy + 2*py
1042 cpz = cz + 2*pz
1043 ico = coset(cpx, cpy, cpz)
1044 potential%cprj(ico, iprj) = cp*fac(lp)/(fac(px)*fac(py)*fac(pz))
1045 END DO
1046 END DO
1047 END DO
1048 END DO
1049 nprj = nprj + nco(l)
1050 END DO
1051 END DO
1052
1053 END SUBROUTINE init_cprj_ppnl
1054
1055! **************************************************************************************************
1056!> \brief Initialise a GTH potential data set structure.
1057!> \param potential ...
1058!> \date 27.10.2000
1059!> \author MK
1060!> \version 1.0
1061! **************************************************************************************************
1062 SUBROUTINE init_gth_potential(potential)
1063
1064 TYPE(gth_potential_type), INTENT(IN), POINTER :: potential
1065
1066 IF (.NOT. ASSOCIATED(potential)) RETURN
1067
1068 IF (potential%nppnl > 0) THEN
1069
1070 ! Initialise the projector coefficients of the non-local part of the GTH pseudopotential
1071 ! and the transformation matrices "pgf" -> "prj_ppnl"
1072 CALL init_cprj_ppnl(potential)
1073
1074 ! Initialise the h(i,j) projector coefficients of the non-local part of the
1075 ! GTH pseudopotential
1076 CALL init_vprj_ppnl(potential)
1077
1078 END IF
1079
1080 END SUBROUTINE init_gth_potential
1081
1082! **************************************************************************************************
1083!> \brief Initialise the h(i,j) projector coefficients of the non-local part
1084!> of the GTH pseudopotential (and k(i,j) for SOC, see Hartwigsen, Goedecker, Hutter, PRB 1998).
1085!> \param potential ...
1086!> \date 24.10.2000
1087!> \author MK
1088!> \version 1.0
1089! **************************************************************************************************
1090 ELEMENTAL SUBROUTINE init_vprj_ppnl(potential)
1091
1092 TYPE(gth_potential_type), INTENT(INOUT) :: potential
1093
1094 INTEGER :: i, ico, iprj, iprj_ppnl, iso, j, jco, &
1095 jprj, jprj_ppnl, l, nprj
1096
1097 nprj = 0
1098
1099 DO l = 0, potential%lppnl
1100 DO iprj_ppnl = 1, potential%nprj_ppnl(l)
1101 iprj = nprj + (iprj_ppnl - 1)*nco(l)
1102 DO jprj_ppnl = 1, potential%nprj_ppnl(l)
1103 jprj = nprj + (jprj_ppnl - 1)*nco(l)
1104 DO ico = 1, nco(l)
1105 i = iprj + ico
1106 DO jco = 1, nco(l)
1107 j = jprj + jco
1108 DO iso = 1, nso(l)
1109 potential%vprj_ppnl(i, j) = potential%vprj_ppnl(i, j) + &
1110 orbtramat(l)%slm(iso, ico)* &
1111 potential%hprj_ppnl(iprj_ppnl, &
1112 jprj_ppnl, l)* &
1113 orbtramat(l)%slm(iso, jco)
1114 IF (potential%soc) THEN
1115 ! Transform spin-orbit part
1116 potential%wprj_ppnl(i, j) = potential%wprj_ppnl(i, j) + &
1117 orbtramat(l)%slm(iso, ico)* &
1118 potential%kprj_ppnl(iprj_ppnl, &
1119 jprj_ppnl, l)* &
1120 orbtramat(l)%slm(iso, jco)
1121 END IF
1122 END DO
1123 END DO
1124 END DO
1125 END DO
1126 END DO
1127 nprj = nprj + potential%nprj_ppnl(l)*nco(l)
1128 END DO
1129
1130 END SUBROUTINE init_vprj_ppnl
1131
1132! **************************************************************************************************
1133!> \brief ...
1134!> \param potential ...
1135!> \param itype ...
1136!> \param zeff ...
1137!> \param zeff_correction ...
1138! **************************************************************************************************
1139 PURE SUBROUTINE init_all_potential(potential, itype, zeff, zeff_correction)
1140
1141 TYPE(all_potential_type), INTENT(INOUT), POINTER :: potential
1142 CHARACTER(LEN=*), INTENT(IN), OPTIONAL :: itype
1143 REAL(kind=dp), INTENT(IN), OPTIONAL :: zeff, zeff_correction
1144
1145 INTEGER :: dz
1146
1147 IF (.NOT. ASSOCIATED(potential)) RETURN
1148
1149 IF (PRESENT(zeff)) potential%zeff = zeff
1150 IF (PRESENT(zeff_correction)) potential%zeff_correction = zeff_correction
1151 dz = potential%z - int(potential%zeff - potential%zeff_correction)
1152 SELECT CASE (dz)
1153 CASE DEFAULT
1154 CASE (2)
1155 potential%elec_conf(0) = potential%elec_conf(0) - 2
1156 CASE (10)
1157 potential%elec_conf(0) = potential%elec_conf(0) - 4
1158 potential%elec_conf(1) = potential%elec_conf(1) - 6
1159 CASE (18)
1160 potential%elec_conf(0) = potential%elec_conf(0) - 6
1161 potential%elec_conf(1) = potential%elec_conf(1) - 12
1162 CASE (28)
1163 potential%elec_conf(0) = potential%elec_conf(0) - 6
1164 potential%elec_conf(1) = potential%elec_conf(1) - 12
1165 potential%elec_conf(2) = potential%elec_conf(2) - 10
1166 CASE (30)
1167 potential%elec_conf(0) = potential%elec_conf(0) - 8
1168 potential%elec_conf(1) = potential%elec_conf(1) - 12
1169 potential%elec_conf(2) = potential%elec_conf(2) - 10
1170 CASE (36)
1171 potential%elec_conf(0) = potential%elec_conf(0) - 8
1172 potential%elec_conf(1) = potential%elec_conf(1) - 18
1173 potential%elec_conf(2) = potential%elec_conf(2) - 10
1174 CASE (46)
1175 potential%elec_conf(0) = potential%elec_conf(0) - 8
1176 potential%elec_conf(1) = potential%elec_conf(1) - 18
1177 potential%elec_conf(2) = potential%elec_conf(2) - 20
1178 CASE (48)
1179 potential%elec_conf(0) = potential%elec_conf(0) - 10
1180 potential%elec_conf(1) = potential%elec_conf(1) - 18
1181 potential%elec_conf(2) = potential%elec_conf(2) - 20
1182 CASE (54)
1183 potential%elec_conf(0) = potential%elec_conf(0) - 10
1184 potential%elec_conf(1) = potential%elec_conf(1) - 24
1185 potential%elec_conf(2) = potential%elec_conf(2) - 20
1186 CASE (68)
1187 potential%elec_conf(0) = potential%elec_conf(0) - 10
1188 potential%elec_conf(1) = potential%elec_conf(1) - 24
1189 potential%elec_conf(2) = potential%elec_conf(2) - 20
1190 potential%elec_conf(3) = potential%elec_conf(3) - 14
1191 CASE (78)
1192 potential%elec_conf(0) = potential%elec_conf(0) - 10
1193 potential%elec_conf(1) = potential%elec_conf(1) - 24
1194 potential%elec_conf(2) = potential%elec_conf(2) - 30
1195 potential%elec_conf(3) = potential%elec_conf(3) - 14
1196 CASE (80)
1197 potential%elec_conf(0) = potential%elec_conf(0) - 12
1198 potential%elec_conf(1) = potential%elec_conf(1) - 24
1199 potential%elec_conf(2) = potential%elec_conf(2) - 30
1200 potential%elec_conf(3) = potential%elec_conf(3) - 14
1201 CASE (86)
1202 potential%elec_conf(0) = potential%elec_conf(0) - 12
1203 potential%elec_conf(1) = potential%elec_conf(1) - 30
1204 potential%elec_conf(2) = potential%elec_conf(2) - 30
1205 potential%elec_conf(3) = potential%elec_conf(3) - 14
1206 CASE (100)
1207 potential%elec_conf(0) = potential%elec_conf(0) - 12
1208 potential%elec_conf(1) = potential%elec_conf(1) - 30
1209 potential%elec_conf(2) = potential%elec_conf(2) - 30
1210 potential%elec_conf(3) = potential%elec_conf(3) - 28
1211 END SELECT
1212
1213 IF (PRESENT(itype)) THEN
1214 IF (itype == "BARE") THEN
1215 potential%description(1) = "Bare Coulomb Potential"
1216 IF (dz > 0) THEN
1217 potential%description(2) = "Valence charge only"
1218 ELSE
1219 potential%description(2) = "Full atomic charge"
1220 END IF
1221 END IF
1222 END IF
1223
1224 END SUBROUTINE init_all_potential
1225! **************************************************************************************************
1226!> \brief Initialise a SGP potential data set structure.
1227!> \param potential ...
1228!> \version 1.0
1229! **************************************************************************************************
1230 SUBROUTINE init_sgp_potential(potential)
1231 TYPE(sgp_potential_type), INTENT(IN), POINTER :: potential
1232
1233 INTEGER :: i1, i2, j1, j2, l, la, lb, n1, n2, nnl, &
1234 nprj
1235 INTEGER, ALLOCATABLE, DIMENSION(:, :) :: ind1, ind2
1236 REAL(KIND=dp), DIMENSION(:, :), POINTER :: cprj, hnl
1237 REAL(KIND=dp), DIMENSION(:, :, :), POINTER :: cn
1238
1239 IF (ASSOCIATED(potential)) THEN
1240 IF (potential%nppnl > 0) THEN
1241 !
1242 IF (ASSOCIATED(potential%cprj_ppnl)) THEN
1243 DEALLOCATE (potential%cprj_ppnl)
1244 END IF
1245 nnl = potential%n_nonlocal
1246 nprj = 0
1247 DO l = 0, potential%lmax
1248 nprj = nprj + nnl*nso(l)
1249 END DO
1250 ALLOCATE (potential%cprj_ppnl(potential%nppnl, nprj))
1251 cprj => potential%cprj_ppnl
1252 cprj = 0.0_dp
1253 cn => potential%c_nonlocal
1254 !
1255 ALLOCATE (ind1(potential%nppnl, 3))
1256 n1 = 0
1257 DO i1 = 1, nnl
1258 DO la = 0, potential%lmax
1259 DO j1 = 1, nco(la)
1260 n1 = n1 + 1
1261 ind1(n1, 1) = la
1262 ind1(n1, 2) = j1
1263 ind1(n1, 3) = i1
1264 END DO
1265 END DO
1266 END DO
1267 !
1268 ALLOCATE (ind2(nprj, 3))
1269 n2 = 0
1270 DO i2 = 1, nnl
1271 DO lb = 0, potential%lmax
1272 DO j2 = 1, nso(lb)
1273 n2 = n2 + 1
1274 ind2(n2, 1) = lb
1275 ind2(n2, 2) = j2
1276 ind2(n2, 3) = i2
1277 END DO
1278 END DO
1279 END DO
1280 !
1281 DO n1 = 1, SIZE(ind1, 1)
1282 la = ind1(n1, 1)
1283 j1 = ind1(n1, 2)
1284 i1 = ind1(n1, 3)
1285 DO n2 = 1, SIZE(ind2, 1)
1286 lb = ind2(n2, 1)
1287 IF (la /= lb) cycle
1288 j2 = ind2(n2, 2)
1289 i2 = ind2(n2, 3)
1290 cprj(n1, n2) = orbtramat(la)%c2s(j2, j1)*cn(i1, i2, la)
1291 END DO
1292 END DO
1293 !
1294 hnl => potential%h_nonlocal
1295 IF (ASSOCIATED(potential%vprj_ppnl)) THEN
1296 DEALLOCATE (potential%vprj_ppnl)
1297 END IF
1298 ALLOCATE (potential%vprj_ppnl(nprj))
1299 potential%vprj_ppnl = 0.0_dp
1300 DO n2 = 1, SIZE(ind2, 1)
1301 lb = ind2(n2, 1)
1302 i2 = ind2(n2, 3)
1303 potential%vprj_ppnl(n2) = hnl(i2, lb)
1304 END DO
1305 !
1306 DEALLOCATE (ind1, ind2)
1307 END IF
1308 END IF
1309
1310 END SUBROUTINE init_sgp_potential
1311
1312! **************************************************************************************************
1313!> \brief Read an atomic all-electron potential data set.
1314!> \param element_symbol ...
1315!> \param potential_name ...
1316!> \param potential ...
1317!> \param zeff_correction ...
1318!> \param para_env ...
1319!> \param potential_file_name ...
1320!> \param potential_section ...
1321!> \param update_input ...
1322!> \param potential_found ...
1323!> \date 14.05.2000
1324!> \author MK
1325!> \version 1.0
1326! **************************************************************************************************
1327 SUBROUTINE read_all_potential(element_symbol, potential_name, potential, zeff_correction, &
1328 para_env, potential_file_name, potential_section, update_input, &
1329 potential_found)
1330
1331 CHARACTER(LEN=*), INTENT(IN) :: element_symbol, potential_name
1332 TYPE(all_potential_type), INTENT(INOUT) :: potential
1333 REAL(KIND=dp), INTENT(IN) :: zeff_correction
1334 TYPE(mp_para_env_type), INTENT(IN), POINTER :: para_env
1335 CHARACTER(len=default_path_length), INTENT(IN) :: potential_file_name
1336 TYPE(section_vals_type), INTENT(IN), POINTER :: potential_section
1337 LOGICAL, INTENT(IN) :: update_input
1338 LOGICAL, INTENT(OUT), OPTIONAL :: potential_found
1339
1340 CHARACTER(LEN=240) :: line
1341 CHARACTER(LEN=242) :: line2
1342 CHARACTER(len=5*default_string_length) :: line_att
1343 CHARACTER(LEN=LEN(element_symbol)) :: symbol
1344 CHARACTER(LEN=LEN(element_symbol)+2) :: symbol2
1345 CHARACTER(LEN=LEN(potential_name)) :: apname
1346 CHARACTER(LEN=LEN(potential_name)+2) :: apname2
1347 INTEGER :: irep, l, strlen1, strlen2
1348 INTEGER, DIMENSION(:), POINTER :: elec_conf
1349 LOGICAL :: found, is_ok, match, read_from_input
1350 REAL(KIND=dp) :: alpha, r
1351 TYPE(cp_parser_type), POINTER :: parser
1352 TYPE(cp_sll_val_type), POINTER :: list
1353 TYPE(val_type), POINTER :: val
1354
1355 line2 = ""
1356 symbol2 = ""
1357 apname2 = ""
1358 NULLIFY (parser)
1359 CALL cite_reference(krack2000)
1360
1361 IF (PRESENT(potential_found)) potential_found = .false.
1362
1363 potential%name = potential_name
1364 read_from_input = .false.
1365 CALL section_vals_get(potential_section, explicit=read_from_input)
1366 IF (.NOT. read_from_input) THEN
1367 ALLOCATE (parser)
1368 CALL parser_create(parser, potential_file_name, para_env=para_env)
1369 END IF
1370
1371 ! Search for the requested potential in the potential file
1372 ! until the potential is found or the end of file is reached
1373
1374 apname = potential_name
1375 symbol = element_symbol
1376 irep = 0
1377 search_loop: DO
1378 IF (read_from_input) THEN
1379 NULLIFY (list, val)
1380 found = .true.
1381 CALL section_vals_list_get(potential_section, "_DEFAULT_KEYWORD_", list=list)
1382 ELSE
1383 CALL parser_search_string(parser, trim(apname), .true., found, line)
1384 END IF
1385 IF (found) THEN
1386 CALL uppercase(symbol)
1387 CALL uppercase(apname)
1388
1389 IF (read_from_input) THEN
1390 match = .true.
1391 ELSE
1392 ! Check both the element symbol and the atomic potential name
1393 match = .false.
1394 CALL uppercase(line)
1395 line2 = " "//line//" "
1396 symbol2 = " "//trim(symbol)//" "
1397 apname2 = " "//trim(apname)//" "
1398 strlen1 = len_trim(symbol2) + 1
1399 strlen2 = len_trim(apname2) + 1
1400
1401 IF ((index(line2, symbol2(:strlen1)) > 0) .AND. &
1402 (index(line2, apname2(:strlen2)) > 0)) match = .true.
1403 END IF
1404 IF (match) THEN
1405 ! Read the electronic configuration
1406 NULLIFY (elec_conf)
1407 l = 0
1408 CALL reallocate(elec_conf, 0, l)
1409 IF (read_from_input) THEN
1410 is_ok = cp_sll_val_next(list, val)
1411 IF (.NOT. is_ok) THEN
1412 CALL cp_abort(__location__, &
1413 "Error reading the Potential from input file!")
1414 END IF
1415 CALL val_get(val, c_val=line_att)
1416 READ (line_att, *) elec_conf(l)
1417 CALL remove_word(line_att)
1418 DO WHILE (len_trim(line_att) /= 0)
1419 l = l + 1
1420 CALL reallocate(elec_conf, 0, l)
1421 READ (line_att, *) elec_conf(l)
1422 CALL remove_word(line_att)
1423 END DO
1424 ELSE
1425 CALL parser_get_object(parser, elec_conf(l), newline=.true.)
1426 DO WHILE (parser_test_next_token(parser) == "INT")
1427 l = l + 1
1428 CALL reallocate(elec_conf, 0, l)
1429 CALL parser_get_object(parser, elec_conf(l))
1430 END DO
1431 irep = irep + 1
1432 IF (update_input) THEN
1433 WRITE (unit=line_att, fmt="(T8,*(1X,I0))") elec_conf(:)
1434 CALL section_vals_val_set(potential_section, "_DEFAULT_KEYWORD_", i_rep_val=irep, &
1435 c_val=trim(line_att))
1436 END IF
1437 END IF
1438
1439 CALL reallocate(potential%elec_conf, 0, l)
1440 potential%elec_conf(:) = elec_conf(:)
1441
1442 potential%zeff_correction = zeff_correction
1443 potential%zeff = real(sum(elec_conf), dp) + zeff_correction
1444
1445 DEALLOCATE (elec_conf)
1446
1447 ! Read r(loc) to define the exponent of the core charge
1448 ! distribution and calculate the corresponding coefficient
1449
1450 IF (read_from_input) THEN
1451 is_ok = cp_sll_val_next(list, val)
1452 IF (.NOT. is_ok) THEN
1453 CALL cp_abort(__location__, &
1454 "Error reading the Potential from input file!")
1455 END IF
1456 CALL val_get(val, c_val=line_att)
1457 READ (line_att, *) r
1458 ELSE
1459 CALL parser_get_object(parser, r, newline=.true.)
1460 irep = irep + 1
1461 IF (update_input) THEN
1462 WRITE (unit=line_att, fmt="(T9,ES25.16E3)") r
1463 CALL section_vals_val_set(potential_section, "_DEFAULT_KEYWORD_", i_rep_val=irep, &
1464 c_val=trim(line_att))
1465 END IF
1466 END IF
1467 alpha = 1.0_dp/(2.0_dp*r**2)
1468
1469 potential%alpha_core_charge = alpha
1470 potential%ccore_charge = potential%zeff*sqrt((alpha/pi)**3)
1471
1472 EXIT search_loop
1473 END IF
1474 ELSE
1475 ! Stop program, if the end of file is reached
1476 IF (PRESENT(potential_found)) THEN
1477 CALL parser_release(parser)
1478 DEALLOCATE (parser)
1479 RETURN
1480 END IF
1481 CALL cp_abort(__location__, &
1482 "The requested atomic potential <"// &
1483 trim(potential_name)// &
1484 "> for element <"// &
1485 trim(symbol)// &
1486 "> was not found in the potential file <"// &
1487 trim(potential_file_name)//">")
1488 END IF
1489 END DO search_loop
1490
1491 IF (PRESENT(potential_found)) potential_found = .true.
1492
1493 IF (.NOT. read_from_input) THEN
1494 ! Dump the potential info in the potential section
1495 IF (match .AND. update_input) THEN
1496 irep = irep + 1
1497 WRITE (unit=line_att, fmt="(T9,A)") &
1498 "# Potential name: "//trim(adjustl(apname2(:strlen2)))// &
1499 " for element symbol: "//trim(adjustl(symbol2(:strlen1)))
1500 CALL section_vals_val_set(potential_section, "_DEFAULT_KEYWORD_", i_rep_val=irep, &
1501 c_val=trim(line_att))
1502 irep = irep + 1
1503 WRITE (unit=line_att, fmt="(T9,A)") &
1504 "# Potential read from the potential filename: "//trim(adjustl(potential_file_name))
1505 CALL section_vals_val_set(potential_section, "_DEFAULT_KEYWORD_", i_rep_val=irep, &
1506 c_val=trim(line_att))
1507 END IF
1508 CALL parser_release(parser)
1509 DEALLOCATE (parser)
1510 END IF
1511
1512 END SUBROUTINE read_all_potential
1513
1514! **************************************************************************************************
1515!> \brief Read an all-electron potential from an ordered list of library files.
1516!> \param element_symbol ...
1517!> \param potential_name ...
1518!> \param potential ...
1519!> \param zeff_correction ...
1520!> \param para_env ...
1521!> \param potential_file_names ...
1522!> \param potential_section ...
1523!> \param update_input ...
1524! **************************************************************************************************
1525 SUBROUTINE read_all_potential_files(element_symbol, potential_name, potential, zeff_correction, &
1526 para_env, potential_file_names, potential_section, update_input)
1527
1528 CHARACTER(LEN=*), INTENT(IN) :: element_symbol, potential_name
1529 TYPE(all_potential_type), INTENT(INOUT) :: potential
1530 REAL(KIND=dp), INTENT(IN) :: zeff_correction
1531 TYPE(mp_para_env_type), INTENT(IN), POINTER :: para_env
1532 CHARACTER(LEN=*), DIMENSION(:), INTENT(IN) :: potential_file_names
1533 TYPE(section_vals_type), INTENT(IN), POINTER :: potential_section
1534 LOGICAL, INTENT(IN) :: update_input
1535
1536 INTEGER :: i
1537 LOGICAL :: potential_found
1538
1539 DO i = 1, SIZE(potential_file_names)
1540 CALL read_all_potential(element_symbol, potential_name, potential, zeff_correction, &
1541 para_env, potential_file_names(i), potential_section, update_input, &
1542 potential_found)
1543 IF (potential_found) RETURN
1544 END DO
1545 CALL potential_files_not_found(element_symbol, potential_name, potential_file_names)
1546
1547 END SUBROUTINE read_all_potential_files
1548
1549! **************************************************************************************************
1550!> \brief Read an atomic local potential data set.
1551!> \param element_symbol ...
1552!> \param potential_name ...
1553!> \param potential ...
1554!> \param para_env ...
1555!> \param potential_file_name ...
1556!> \param potential_section ...
1557!> \param update_input ...
1558!> \param potential_found ...
1559!> \date 24.12.2014
1560!> \author JGH
1561!> \version 1.0
1562! **************************************************************************************************
1563 SUBROUTINE read_local_potential(element_symbol, potential_name, potential, &
1564 para_env, potential_file_name, potential_section, update_input, &
1565 potential_found)
1566
1567 CHARACTER(LEN=*), INTENT(IN) :: element_symbol, potential_name
1568 TYPE(local_potential_type), INTENT(INOUT) :: potential
1569 TYPE(mp_para_env_type), INTENT(IN), POINTER :: para_env
1570 CHARACTER(len=default_path_length), INTENT(IN) :: potential_file_name
1571 TYPE(section_vals_type), INTENT(IN), POINTER :: potential_section
1572 LOGICAL, INTENT(IN) :: update_input
1573 LOGICAL, INTENT(OUT), OPTIONAL :: potential_found
1574
1575 REAL(KIND=dp), PARAMETER :: eps_tpot = 1.0e-10_dp
1576
1577 CHARACTER(LEN=240) :: line
1578 CHARACTER(LEN=242) :: line2
1579 CHARACTER(len=5*default_string_length) :: line_att
1580 CHARACTER(LEN=LEN(element_symbol)) :: symbol
1581 CHARACTER(LEN=LEN(element_symbol)+2) :: symbol2
1582 CHARACTER(LEN=LEN(potential_name)) :: apname
1583 CHARACTER(LEN=LEN(potential_name)+2) :: apname2
1584 INTEGER :: igau, ipol, irep, l, ngau, npol, &
1585 strlen1, strlen2
1586 LOGICAL :: found, is_ok, match, read_from_input
1587 REAL(KIND=dp), DIMENSION(:), POINTER :: alpha
1588 REAL(KIND=dp), DIMENSION(:, :), POINTER :: cval
1589 TYPE(cp_parser_type), POINTER :: parser
1590 TYPE(cp_sll_val_type), POINTER :: list
1591 TYPE(val_type), POINTER :: val
1592
1593 line2 = ""
1594 symbol2 = ""
1595 apname2 = ""
1596 NULLIFY (parser, alpha, cval)
1597
1598 IF (PRESENT(potential_found)) potential_found = .false.
1599
1600 potential%name = potential_name
1601 read_from_input = .false.
1602 CALL section_vals_get(potential_section, explicit=read_from_input)
1603 IF (.NOT. read_from_input) THEN
1604 ALLOCATE (parser)
1605 CALL parser_create(parser, potential_file_name, para_env=para_env)
1606 END IF
1607
1608 ! Search for the requested potential in the potential file
1609 ! until the potential is found or the end of file is reached
1610
1611 apname = potential_name
1612 symbol = element_symbol
1613 irep = 0
1614 search_loop: DO
1615 IF (read_from_input) THEN
1616 NULLIFY (list, val)
1617 found = .true.
1618 CALL section_vals_list_get(potential_section, "_DEFAULT_KEYWORD_", list=list)
1619 ELSE
1620 CALL parser_search_string(parser, trim(apname), .true., found, line)
1621 END IF
1622 IF (found) THEN
1623 CALL uppercase(symbol)
1624 CALL uppercase(apname)
1625
1626 IF (read_from_input) THEN
1627 match = .true.
1628 ELSE
1629 ! Check both the element symbol and the atomic potential name
1630 match = .false.
1631 CALL uppercase(line)
1632 line2 = " "//line//" "
1633 symbol2 = " "//trim(symbol)//" "
1634 apname2 = " "//trim(apname)//" "
1635 strlen1 = len_trim(symbol2) + 1
1636 strlen2 = len_trim(apname2) + 1
1637
1638 IF ((index(line2, symbol2(:strlen1)) > 0) .AND. &
1639 (index(line2, apname2(:strlen2)) > 0)) match = .true.
1640 END IF
1641 IF (match) THEN
1642
1643 ! Read ngau and npol
1644 IF (read_from_input) THEN
1645 is_ok = cp_sll_val_next(list, val)
1646 IF (.NOT. is_ok) THEN
1647 CALL cp_abort(__location__, &
1648 "Error reading the Potential from input file!")
1649 END IF
1650 CALL val_get(val, c_val=line_att)
1651 READ (line_att, *) ngau, npol
1652 CALL remove_word(line_att)
1653 ELSE
1654 CALL parser_get_object(parser, ngau, newline=.true.)
1655 CALL parser_get_object(parser, npol)
1656 irep = irep + 1
1657 IF (update_input) THEN
1658 WRITE (unit=line_att, fmt="(2(1X,I0))") ngau, npol
1659 CALL section_vals_val_set(potential_section, "_DEFAULT_KEYWORD_", i_rep_val=irep, &
1660 c_val=trim(line_att))
1661 END IF
1662 END IF
1663
1664 CALL reallocate(alpha, 1, ngau)
1665 CALL reallocate(cval, 1, ngau, 1, npol)
1666 DO igau = 1, ngau
1667 IF (read_from_input) THEN
1668 is_ok = cp_sll_val_next(list, val)
1669 IF (.NOT. is_ok) THEN
1670 CALL cp_abort(__location__, &
1671 "Error reading the Potential from input file!")
1672 END IF
1673 CALL val_get(val, c_val=line_att)
1674 READ (line_att, *) alpha(igau), (cval(igau, ipol), ipol=1, npol)
1675 ELSE
1676 CALL parser_get_object(parser, alpha(igau), newline=.true.)
1677 DO ipol = 1, npol
1678 CALL parser_get_object(parser, cval(igau, ipol), newline=.false.)
1679 END DO
1680 irep = irep + 1
1681 IF (update_input) THEN
1682 WRITE (unit=line_att, fmt="(*(ES25.16E3))") alpha(igau), (cval(igau, ipol), ipol=1, npol)
1683 CALL section_vals_val_set(potential_section, "_DEFAULT_KEYWORD_", i_rep_val=irep, &
1684 c_val=trim(line_att))
1685 END IF
1686 END IF
1687 END DO
1688 alpha = 1.0_dp/(2.0_dp*alpha**2)
1689
1690 potential%ngau = ngau
1691 potential%npol = npol
1692
1693 potential%alpha => alpha
1694 potential%cval => cval
1695
1696 potential%radius = 0.0_dp
1697 DO igau = 1, ngau
1698 DO ipol = 1, npol
1699 l = 2*(ipol - 1)
1700 potential%radius = max(potential%radius, &
1701 exp_radius(l, alpha(igau), eps_tpot, cval(igau, ipol), &
1702 rlow=potential%radius))
1703 END DO
1704 END DO
1705
1706 EXIT search_loop
1707 END IF
1708 ELSE
1709 ! Stop program, if the end of file is reached
1710 IF (PRESENT(potential_found)) THEN
1711 CALL parser_release(parser)
1712 DEALLOCATE (parser)
1713 RETURN
1714 END IF
1715 CALL cp_abort(__location__, &
1716 "The requested local atomic potential <"// &
1717 trim(potential_name)// &
1718 "> for element <"// &
1719 trim(symbol)// &
1720 "> was not found in the potential file <"// &
1721 trim(potential_file_name)//">")
1722 END IF
1723 END DO search_loop
1724
1725 IF (PRESENT(potential_found)) potential_found = .true.
1726
1727 IF (.NOT. read_from_input) THEN
1728 ! Dump the potential info in the potential section
1729 IF (match .AND. update_input) THEN
1730 irep = irep + 1
1731 WRITE (unit=line_att, fmt="(A)") &
1732 "# Potential name: "//trim(adjustl(apname2(:strlen2)))// &
1733 " for element symbol: "//trim(adjustl(symbol2(:strlen1)))
1734 CALL section_vals_val_set(potential_section, "_DEFAULT_KEYWORD_", i_rep_val=irep, &
1735 c_val=trim(line_att))
1736 irep = irep + 1
1737 WRITE (unit=line_att, fmt="(A)") &
1738 "# Potential read from the potential filename: "//trim(adjustl(potential_file_name))
1739 CALL section_vals_val_set(potential_section, "_DEFAULT_KEYWORD_", i_rep_val=irep, &
1740 c_val=trim(line_att))
1741 END IF
1742 CALL parser_release(parser)
1743 DEALLOCATE (parser)
1744 END IF
1745
1746 END SUBROUTINE read_local_potential
1747
1748! **************************************************************************************************
1749!> \brief Read a local potential from an ordered list of library files.
1750!> \param element_symbol ...
1751!> \param potential_name ...
1752!> \param potential ...
1753!> \param para_env ...
1754!> \param potential_file_names ...
1755!> \param potential_section ...
1756!> \param update_input ...
1757! **************************************************************************************************
1758 SUBROUTINE read_local_potential_files(element_symbol, potential_name, potential, &
1759 para_env, potential_file_names, potential_section, update_input)
1760
1761 CHARACTER(LEN=*), INTENT(IN) :: element_symbol, potential_name
1762 TYPE(local_potential_type), INTENT(INOUT) :: potential
1763 TYPE(mp_para_env_type), INTENT(IN), POINTER :: para_env
1764 CHARACTER(LEN=*), DIMENSION(:), INTENT(IN) :: potential_file_names
1765 TYPE(section_vals_type), INTENT(IN), POINTER :: potential_section
1766 LOGICAL, INTENT(IN) :: update_input
1767
1768 INTEGER :: i
1769 LOGICAL :: potential_found
1770
1771 DO i = 1, SIZE(potential_file_names)
1772 CALL read_local_potential(element_symbol, potential_name, potential, para_env, &
1773 potential_file_names(i), potential_section, update_input, potential_found)
1774 IF (potential_found) RETURN
1775 END DO
1776 CALL potential_files_not_found(element_symbol, potential_name, potential_file_names)
1777
1778 END SUBROUTINE read_local_potential_files
1779
1780! **************************************************************************************************
1781!> \brief Read an atomic GTH potential data set.
1782!> \param element_symbol ...
1783!> \param potential_name ...
1784!> \param potential ...
1785!> \param zeff_correction ...
1786!> \param para_env ...
1787!> \param potential_file_name ...
1788!> \param potential_section ...
1789!> \param update_input ...
1790!> \param monovalent ...
1791!> \param potential_found ...
1792!> \date 14.05.2000
1793!> \par Literature
1794!> - S. Goedecker, M. Teter and J. Hutter,
1795!> Phys. Rev. B 54, 1703 (1996)
1796!> - C. Hartwigsen, S. Goedecker and J. Hutter,
1797!> Phys. Rev. B 58, 3641 (1998)
1798!> \par History
1799!> - Add SOC key (27.06.2023, MK)
1800!> \author MK
1801!> \version 1.0
1802! **************************************************************************************************
1803 SUBROUTINE read_gth_potential(element_symbol, potential_name, potential, zeff_correction, &
1804 para_env, potential_file_name, potential_section, update_input, &
1805 monovalent, potential_found)
1806
1807 CHARACTER(LEN=*), INTENT(IN) :: element_symbol, potential_name
1808 TYPE(gth_potential_type), INTENT(INOUT) :: potential
1809 REAL(KIND=dp), INTENT(IN) :: zeff_correction
1810 TYPE(mp_para_env_type), INTENT(IN), POINTER :: para_env
1811 CHARACTER(len=default_path_length), INTENT(IN) :: potential_file_name
1812 TYPE(section_vals_type), INTENT(IN), POINTER :: potential_section
1813 LOGICAL, INTENT(IN) :: update_input
1814 LOGICAL, INTENT(IN), OPTIONAL :: monovalent
1815 LOGICAL, INTENT(OUT), OPTIONAL :: potential_found
1816
1817 CHARACTER(LEN=240) :: line
1818 CHARACTER(LEN=242) :: line2
1819 CHARACTER(len=5*default_string_length) :: line_att
1820 CHARACTER(LEN=LEN(element_symbol)) :: symbol
1821 CHARACTER(LEN=LEN(element_symbol)+2) :: symbol2
1822 CHARACTER(LEN=LEN(potential_name)) :: apname
1823 CHARACTER(LEN=LEN(potential_name)+2) :: apname2
1824 INTEGER :: i, ic, ipot, irep, istr, j, l, lppnl, &
1825 lprj_ppnl_max, maxlppl, n, nppnl, &
1826 nprj_ppnl, nprj_ppnl_max, strlen1, &
1827 strlen2
1828 INTEGER, DIMENSION(:), POINTER :: elec_conf
1829 LOGICAL :: found, is_ok, match, read_from_input
1830 REAL(KIND=dp) :: alpha, ci, r, rc2
1831 REAL(KIND=dp), DIMENSION(:), POINTER :: tmp_vals
1832 REAL(KIND=dp), DIMENSION(:, :, :), POINTER :: hprj_ppnl, kprj_ppnl
1833 TYPE(cp_parser_type), POINTER :: parser
1834 TYPE(cp_sll_val_type), POINTER :: list
1835 TYPE(val_type), POINTER :: val
1836
1837 line2 = ""
1838 symbol2 = ""
1839 apname2 = ""
1840 NULLIFY (parser, tmp_vals)
1841 CALL cite_reference(goedecker1996)
1842 CALL cite_reference(hartwigsen1998)
1843 CALL cite_reference(krack2005)
1844
1845 IF (PRESENT(potential_found)) potential_found = .false.
1846
1847 potential%monovalent = .false.
1848 IF (PRESENT(monovalent)) potential%monovalent = monovalent
1849
1850 potential%name = potential_name
1851 potential%aliases = potential_name
1852 read_from_input = .false.
1853 CALL section_vals_get(potential_section, explicit=read_from_input)
1854 IF (.NOT. read_from_input) THEN
1855 ALLOCATE (parser)
1856 CALL parser_create(parser, potential_file_name, para_env=para_env)
1857 END IF
1858
1859 ! Initialize extended form
1860 potential%lpotextended = .false.
1861 potential%nexp_lpot = 0
1862 potential%lsdpot = .false.
1863 potential%nexp_lsd = 0
1864 potential%nlcc = .false.
1865 potential%nexp_nlcc = 0
1866
1867 ! Search for the requested potential in the potential file
1868 ! until the potential is found or the end of file is reached
1869 apname = potential_name
1870 symbol = element_symbol
1871 irep = 0
1872 search_loop: DO
1873 IF (read_from_input) THEN
1874 NULLIFY (list, val)
1875 found = .true.
1876 CALL section_vals_list_get(potential_section, "_DEFAULT_KEYWORD_", list=list)
1877 ELSE
1878 CALL parser_search_string(parser, trim(apname), .true., found, line)
1879 END IF
1880 IF (found) THEN
1881 CALL uppercase(symbol)
1882 CALL uppercase(apname)
1883 IF (read_from_input) THEN
1884 match = .true.
1885 ELSE
1886 ! Check both the element symbol and the atomic potential name
1887 match = .false.
1888 CALL uppercase(line)
1889 line2 = " "//line//" "
1890 symbol2 = " "//trim(symbol)//" "
1891 apname2 = " "//trim(apname)//" "
1892 strlen1 = len_trim(symbol2) + 1
1893 strlen2 = len_trim(apname2) + 1
1894 i = index(line2, symbol2(:strlen1))
1895 j = index(line2, apname2(:strlen2))
1896 IF (i > 0 .AND. j > 0) THEN
1897 match = .true.
1898 i = i + 1 + index(line2(i + 1:), " ")
1899 potential%aliases = line2(i:) ! copy all names into aliases field
1900 END IF
1901 END IF
1902 IF (match) THEN
1903 ! Read the electronic configuration
1904 NULLIFY (elec_conf)
1905 l = 0
1906 CALL reallocate(elec_conf, 0, l)
1907 IF (read_from_input) THEN
1908 is_ok = cp_sll_val_next(list, val)
1909 IF (.NOT. is_ok) THEN
1910 CALL cp_abort(__location__, &
1911 "Error while reading GTH potential from input file")
1912 END IF
1913 CALL val_get(val, c_val=line_att)
1914 READ (line_att, *) elec_conf(l)
1915 CALL remove_word(line_att)
1916 DO WHILE (len_trim(line_att) /= 0)
1917 l = l + 1
1918 CALL reallocate(elec_conf, 0, l)
1919 READ (line_att, *) elec_conf(l)
1920 CALL remove_word(line_att)
1921 END DO
1922 ELSE
1923 CALL parser_get_object(parser, elec_conf(l), newline=.true.)
1924 DO WHILE (parser_test_next_token(parser) == "INT")
1925 l = l + 1
1926 CALL reallocate(elec_conf, 0, l)
1927 CALL parser_get_object(parser, elec_conf(l))
1928 END DO
1929 irep = irep + 1
1930 IF (update_input) THEN
1931 WRITE (unit=line_att, fmt="(T8,*(1X,I0))") elec_conf(:)
1932 CALL section_vals_val_set(potential_section, "_DEFAULT_KEYWORD_", i_rep_val=irep, &
1933 c_val=trim(line_att))
1934 END IF
1935 END IF
1936
1937 CALL reallocate(potential%elec_conf, 0, l)
1938 IF (potential%monovalent) THEN
1939 potential%elec_conf(0) = 1
1940 ELSE
1941 potential%elec_conf(:) = elec_conf(:)
1942 END IF
1943
1944 potential%zeff_correction = zeff_correction
1945 potential%zeff = real(sum(potential%elec_conf), dp) + zeff_correction
1946
1947 DEALLOCATE (elec_conf)
1948
1949 ! Read r(loc) to define the exponent of the core charge
1950 ! distribution and calculate the corresponding coefficient
1951 IF (read_from_input) THEN
1952 is_ok = cp_sll_val_next(list, val)
1953 IF (.NOT. is_ok) THEN
1954 CALL cp_abort(__location__, &
1955 "Error while reading GTH potential from input file")
1956 END IF
1957 CALL val_get(val, c_val=line_att)
1958 READ (line_att, *) r
1959 CALL remove_word(line_att)
1960 ELSE
1961 line_att = ""
1962 CALL parser_get_object(parser, r, newline=.true.)
1963 istr = len_trim(line_att) + 1
1964 WRITE (unit=line_att(istr:), fmt="(T9,ES25.16E3)") r
1965 END IF
1966 alpha = 1.0_dp/(2.0_dp*r**2)
1967
1968 potential%alpha_core_charge = alpha
1969 potential%ccore_charge = potential%zeff*sqrt((alpha/pi)**3)
1970
1971 potential%alpha_ppl = alpha
1972 potential%cerf_ppl = potential%zeff*sqrt((alpha/pi)**3)
1973
1974 ! Read the parameters for the local part of the GTH pseudopotential (ppl)
1975 IF (read_from_input) THEN
1976 READ (line_att, *) n
1977 CALL remove_word(line_att)
1978 ELSE
1979 CALL parser_get_object(parser, n)
1980 istr = len_trim(line_att) + 1
1981 WRITE (unit=line_att(istr:), fmt="(1X,I0)") n
1982 END IF
1983 potential%nexp_ppl = n
1984 CALL reallocate(potential%cexp_ppl, 1, n)
1985
1986 DO i = 1, n
1987 IF (read_from_input) THEN
1988 READ (line_att, *) ci
1989 CALL remove_word(line_att)
1990 ELSE
1991 CALL parser_get_object(parser, ci)
1992 istr = len_trim(line_att) + 1
1993 WRITE (unit=line_att(istr:), fmt="(ES25.16E3)") ci
1994 END IF
1995 rc2 = (2.0_dp*potential%alpha_ppl)
1996 potential%cexp_ppl(i) = rc2**(i - 1)*ci
1997 END DO
1998
1999 IF (.NOT. read_from_input) THEN
2000 irep = irep + 1
2001 IF (update_input) THEN
2002 CALL section_vals_val_set(potential_section, "_DEFAULT_KEYWORD_", i_rep_val=irep, &
2003 c_val=trim(line_att))
2004 END IF
2005 line_att = ""
2006 ELSE
2007 IF (len_trim(line_att) /= 0) THEN
2008 CALL cp_abort(__location__, &
2009 "Error while reading GTH potential from input file")
2010 END IF
2011 END IF
2012 maxlppl = 2*(n - 1)
2013
2014 IF (maxlppl > -1) CALL init_orbital_pointers(maxlppl)
2015
2016 ! Read extended form of GTH pseudopotential
2017 ! local potential, NLCC, LSD potential, spin-orbit coupling (SOC)
2018 IF (read_from_input) THEN
2019 read_keywords_from_input: DO
2020 is_ok = cp_sll_val_next(list, val)
2021 cpassert(is_ok)
2022 CALL val_get(val, c_val=line_att)
2023 IF (index(line_att, "LPOT") /= 0) THEN
2024 potential%lpotextended = .true.
2025 CALL remove_word(line_att)
2026 READ (line_att, *) potential%nexp_lpot
2027 n = potential%nexp_lpot
2028 maxlppl = 2*(n - 1)
2029 IF (maxlppl > -1) CALL init_orbital_pointers(maxlppl)
2030 NULLIFY (potential%alpha_lpot, potential%nct_lpot, potential%cval_lpot)
2031 CALL reallocate(potential%alpha_lpot, 1, n)
2032 CALL reallocate(potential%nct_lpot, 1, n)
2033 CALL reallocate(potential%cval_lpot, 1, 4, 1, n)
2034 DO ipot = 1, potential%nexp_lpot
2035 is_ok = cp_sll_val_next(list, val)
2036 cpassert(is_ok)
2037 CALL val_get(val, c_val=line_att)
2038 READ (line_att, *) r
2039 potential%alpha_lpot(ipot) = 0.5_dp/(r*r)
2040 CALL remove_word(line_att)
2041 READ (line_att, *) potential%nct_lpot(ipot)
2042 CALL remove_word(line_att)
2043 DO ic = 1, potential%nct_lpot(ipot)
2044 READ (line_att, *) ci
2045 rc2 = (2._dp*potential%alpha_lpot(ipot))**(ic - 1)
2046 potential%cval_lpot(ic, ipot) = ci*rc2
2047 CALL remove_word(line_att)
2048 END DO
2049 END DO
2050 ELSE IF (index(line_att, "NLCC") /= 0) THEN
2051 potential%nlcc = .true.
2052 CALL remove_word(line_att)
2053 READ (line_att, *) potential%nexp_nlcc
2054 n = potential%nexp_nlcc
2055 NULLIFY (potential%alpha_nlcc, potential%nct_nlcc, potential%cval_nlcc)
2056 CALL reallocate(potential%alpha_nlcc, 1, n)
2057 CALL reallocate(potential%nct_nlcc, 1, n)
2058 CALL reallocate(potential%cval_nlcc, 1, 4, 1, n)
2059 DO ipot = 1, potential%nexp_nlcc
2060 is_ok = cp_sll_val_next(list, val)
2061 cpassert(is_ok)
2062 CALL val_get(val, c_val=line_att)
2063 READ (line_att, *) potential%alpha_nlcc(ipot)
2064 CALL remove_word(line_att)
2065 READ (line_att, *) potential%nct_nlcc(ipot)
2066 CALL remove_word(line_att)
2067 DO ic = 1, potential%nct_nlcc(ipot)
2068 READ (line_att, *) potential%cval_nlcc(ic, ipot)
2069 ! Make it compatible with BigDFT style
2070 potential%cval_nlcc(ic, ipot) = potential%cval_nlcc(ic, ipot)/(4.0_dp*pi)
2071 CALL remove_word(line_att)
2072 END DO
2073 END DO
2074 ELSE IF (index(line_att, "LSD") /= 0) THEN
2075 potential%lsdpot = .true.
2076 CALL remove_word(line_att)
2077 READ (line_att, *) potential%nexp_lsd
2078 n = potential%nexp_lsd
2079 NULLIFY (potential%alpha_lsd, potential%nct_lsd, potential%cval_lsd)
2080 CALL reallocate(potential%alpha_lsd, 1, n)
2081 CALL reallocate(potential%nct_lsd, 1, n)
2082 CALL reallocate(potential%cval_lsd, 1, 4, 1, n)
2083 DO ipot = 1, potential%nexp_lsd
2084 is_ok = cp_sll_val_next(list, val)
2085 cpassert(is_ok)
2086 CALL val_get(val, c_val=line_att)
2087 READ (line_att, *) r
2088 potential%alpha_lsd(ipot) = 0.5_dp/(r*r)
2089 CALL remove_word(line_att)
2090 READ (line_att, *) potential%nct_lsd(ipot)
2091 CALL remove_word(line_att)
2092 DO ic = 1, potential%nct_lsd(ipot)
2093 READ (line_att, *) ci
2094 rc2 = (2._dp*potential%alpha_lsd(ipot))**(ic - 1)
2095 potential%cval_lsd(ic, ipot) = ci*rc2
2096 CALL remove_word(line_att)
2097 END DO
2098 END DO
2099 ELSE
2100 EXIT read_keywords_from_input
2101 END IF
2102 END DO read_keywords_from_input
2103 ELSE
2104 read_keywords: DO
2105 CALL parser_get_next_line(parser, 1)
2106 IF (parser_test_next_token(parser) == "INT") THEN
2107 EXIT read_keywords
2108 ELSE IF (parser_test_next_token(parser) == "STR") THEN
2109 CALL parser_get_object(parser, line)
2110 IF (index(line, "LPOT") /= 0) THEN
2111 ! Local potential
2112 potential%lpotextended = .true.
2113 CALL parser_get_object(parser, potential%nexp_lpot)
2114 n = potential%nexp_lpot
2115 NULLIFY (potential%alpha_lpot, potential%nct_lpot, potential%cval_lpot)
2116 CALL reallocate(potential%alpha_lpot, 1, n)
2117 CALL reallocate(potential%nct_lpot, 1, n)
2118 CALL reallocate(potential%cval_lpot, 1, 4, 1, n)
2119 ! Add to input section
2120 irep = irep + 1
2121 IF (update_input) THEN
2122 WRITE (unit=line_att, fmt="(T9,A,1X,I0)") "LPOT", n
2123 CALL section_vals_val_set(potential_section, "_DEFAULT_KEYWORD_", i_rep_val=irep, &
2124 c_val=trim(line_att))
2125 END IF
2126 DO ipot = 1, potential%nexp_lpot
2127 CALL parser_get_object(parser, r, newline=.true.)
2128 potential%alpha_lpot(ipot) = 0.5_dp/(r*r)
2129 CALL parser_get_object(parser, potential%nct_lpot(ipot))
2130 CALL reallocate(tmp_vals, 1, potential%nct_lpot(ipot))
2131 DO ic = 1, potential%nct_lpot(ipot)
2132 CALL parser_get_object(parser, ci)
2133 tmp_vals(ic) = ci
2134 rc2 = (2._dp*potential%alpha_lpot(ipot))**(ic - 1)
2135 potential%cval_lpot(ic, ipot) = ci*rc2
2136 END DO
2137 ! Add to input section
2138 irep = irep + 1
2139 IF (update_input) THEN
2140 WRITE (unit=line_att, fmt="(T9,ES25.16E3,1X,I0,*(ES25.16E3))") &
2141 r, potential%nct_lpot(ipot), tmp_vals(1:potential%nct_lpot(ipot))
2142 CALL section_vals_val_set(potential_section, "_DEFAULT_KEYWORD_", i_rep_val=irep, &
2143 c_val=trim(line_att))
2144 END IF
2145 END DO
2146 ELSE IF (index(line, "NLCC") /= 0) THEN
2147 ! NLCC
2148 potential%nlcc = .true.
2149 CALL parser_get_object(parser, potential%nexp_nlcc)
2150 n = potential%nexp_nlcc
2151 NULLIFY (potential%alpha_nlcc, potential%nct_nlcc, potential%cval_nlcc)
2152 CALL reallocate(potential%alpha_nlcc, 1, n)
2153 CALL reallocate(potential%nct_nlcc, 1, n)
2154 CALL reallocate(potential%cval_nlcc, 1, 4, 1, n)
2155 ! Add to input section
2156 WRITE (unit=line_att, fmt="(T9,A,1X,I0)") "NLCC", n
2157 irep = irep + 1
2158 CALL section_vals_val_set(potential_section, "_DEFAULT_KEYWORD_", i_rep_val=irep, &
2159 c_val=trim(line_att))
2160 DO ipot = 1, potential%nexp_nlcc
2161 CALL parser_get_object(parser, potential%alpha_nlcc(ipot), newline=.true.)
2162 CALL parser_get_object(parser, potential%nct_nlcc(ipot))
2163 CALL reallocate(tmp_vals, 1, potential%nct_nlcc(ipot))
2164 DO ic = 1, potential%nct_nlcc(ipot)
2165 CALL parser_get_object(parser, potential%cval_nlcc(ic, ipot))
2166 tmp_vals(ic) = potential%cval_nlcc(ic, ipot)
2167 ! Make it compatible with BigDFT style
2168 potential%cval_nlcc(ic, ipot) = potential%cval_nlcc(ic, ipot)/(4.0_dp*pi)
2169 END DO
2170 ! Add to input section
2171 irep = irep + 1
2172 IF (update_input) THEN
2173 WRITE (unit=line_att, fmt="(T9,ES25.16E3,1X,I0,*(ES25.16E3))") &
2174 potential%alpha_nlcc(ipot), potential%nct_nlcc(ipot), &
2175 tmp_vals(1:potential%nct_nlcc(ipot))
2176 CALL section_vals_val_set(potential_section, "_DEFAULT_KEYWORD_", i_rep_val=irep, &
2177 c_val=trim(line_att))
2178 END IF
2179 END DO
2180 ELSE IF (index(line, "LSD") /= 0) THEN
2181 ! LSD potential
2182 potential%lsdpot = .true.
2183 CALL parser_get_object(parser, potential%nexp_lsd)
2184 n = potential%nexp_lsd
2185 NULLIFY (potential%alpha_lsd, potential%nct_lsd, potential%cval_lsd)
2186 CALL reallocate(potential%alpha_lsd, 1, n)
2187 CALL reallocate(potential%nct_lsd, 1, n)
2188 CALL reallocate(potential%cval_lsd, 1, 4, 1, n)
2189 ! Add to input section
2190 irep = irep + 1
2191 IF (update_input) THEN
2192 WRITE (unit=line_att, fmt="(T9,A,1X,I0)") "LSD", n
2193 CALL section_vals_val_set(potential_section, "_DEFAULT_KEYWORD_", i_rep_val=irep, &
2194 c_val=trim(line_att))
2195 END IF
2196 DO ipot = 1, potential%nexp_lsd
2197 CALL parser_get_object(parser, r, newline=.true.)
2198 potential%alpha_lsd(ipot) = 0.5_dp/(r*r)
2199 CALL parser_get_object(parser, potential%nct_lsd(ipot))
2200 CALL reallocate(tmp_vals, 1, potential%nct_lsd(ipot))
2201 DO ic = 1, potential%nct_lsd(ipot)
2202 CALL parser_get_object(parser, ci)
2203 tmp_vals(ic) = ci
2204 rc2 = (2._dp*potential%alpha_lsd(ipot))**(ic - 1)
2205 potential%cval_lsd(ic, ipot) = ci*rc2
2206 END DO
2207 ! Add to input section
2208 irep = irep + 1
2209 IF (update_input) THEN
2210 WRITE (unit=line_att, fmt="(T9,ES25.16E3,1X,I0,*(ES25.16E3))") r, potential%nct_lsd(ipot), &
2211 tmp_vals(1:potential%nct_lsd(ipot))
2212 CALL section_vals_val_set(potential_section, "_DEFAULT_KEYWORD_", i_rep_val=irep, &
2213 c_val=trim(line_att))
2214 END IF
2215 END DO
2216 ELSE
2217 CALL cp_abort(__location__, &
2218 "Syntax error for <"// &
2219 trim(element_symbol)// &
2220 "> in the atomic potential <"// &
2221 trim(potential_name)// &
2222 "> potential file <"// &
2223 trim(potential_file_name)//">: "// &
2224 "Expected LPOT/NLCC/LSD keyword, got: <"// &
2225 trim(line)//">")
2226 END IF
2227 ELSE
2228 CALL parser_get_object(parser, line)
2229 CALL cp_abort(__location__, &
2230 "Syntax error for <"// &
2231 trim(element_symbol)// &
2232 "> in the atomic potential <"// &
2233 trim(potential_name)// &
2234 "> potential file <"// &
2235 trim(potential_file_name)//">: "// &
2236 "Expected LPOT/NLCC/LSD keyword or INTEGER, got: <"// &
2237 trim(line)//">")
2238 END IF
2239 END DO read_keywords
2240 END IF
2241
2242 ! Read the parameters for the non-local part of the GTH pseudopotential (ppnl)
2243 IF (read_from_input) THEN
2244 READ (line_att, *) n
2245 CALL remove_word(line_att)
2246 IF (index(line_att, "SOC") /= 0) THEN
2247 potential%soc = .true.
2248 CALL remove_word(line_att)
2249 END IF
2250 ELSE
2251 CALL parser_get_object(parser, n)
2252 IF (parser_test_next_token(parser) == "STR") THEN
2253 CALL parser_get_object(parser, line)
2254 IF (index(line, "SOC") /= 0) potential%soc = .true.
2255 END IF
2256 irep = irep + 1
2257 IF (update_input) THEN
2258 IF (potential%soc) THEN
2259 WRITE (unit=line_att, fmt="(T9,I0,2X,A)") n, "SOC"
2260 ELSE
2261 WRITE (unit=line_att, fmt="(T9,I0)") n
2262 END IF
2263 CALL section_vals_val_set(potential_section, "_DEFAULT_KEYWORD_", i_rep_val=irep, &
2264 c_val=trim(line_att))
2265 END IF
2266 END IF
2267 potential%lppnl = n - 1
2268 potential%nppnl = 0
2269
2270 potential%lprj_ppnl_max = n - 1
2271 potential%nprj_ppnl_max = 0
2272
2273 IF (n > 0) THEN
2274
2275 lppnl = potential%lppnl
2276 nppnl = potential%nppnl
2277
2278 CALL init_orbital_pointers(lppnl)
2279
2280 NULLIFY (hprj_ppnl, kprj_ppnl)
2281
2282 ! Load the parameter for n non-local projectors
2283
2284 CALL reallocate(potential%alpha_ppnl, 0, lppnl)
2285 CALL reallocate(potential%nprj_ppnl, 0, lppnl)
2286
2287 lprj_ppnl_max = -1
2288 nprj_ppnl_max = 0
2289
2290 DO l = 0, lppnl
2291 IF (read_from_input) THEN
2292 is_ok = cp_sll_val_next(list, val)
2293 IF (.NOT. is_ok) THEN
2294 CALL cp_abort(__location__, &
2295 "Error while reading GTH potential from input file")
2296 END IF
2297 CALL val_get(val, c_val=line_att)
2298 READ (line_att, *) r
2299 CALL remove_word(line_att)
2300 READ (line_att, *) nprj_ppnl
2301 CALL remove_word(line_att)
2302 ELSE
2303 line_att = ""
2304 CALL parser_get_object(parser, r, newline=.true.)
2305 CALL parser_get_object(parser, nprj_ppnl)
2306 istr = len_trim(line_att) + 1
2307 WRITE (unit=line_att(istr:), fmt="(T9,ES25.16E3,1X,I0)") r, nprj_ppnl
2308 END IF
2309 IF (r == 0.0_dp .AND. nprj_ppnl /= 0) THEN
2310 CALL cp_abort(__location__, &
2311 "An error was detected in the atomic potential <"// &
2312 trim(potential_name)// &
2313 "> potential file <"// &
2314 trim(potential_file_name)//">")
2315 END IF
2316 potential%alpha_ppnl(l) = 0.0_dp
2317 IF (r /= 0.0_dp .AND. n /= 0) potential%alpha_ppnl(l) = 1.0_dp/(2.0_dp*r**2)
2318 potential%nprj_ppnl(l) = nprj_ppnl
2319 nppnl = nppnl + nprj_ppnl*nco(l)
2320 IF (nprj_ppnl > nprj_ppnl_max) THEN
2321 nprj_ppnl_max = nprj_ppnl
2322 CALL reallocate(hprj_ppnl, 1, nprj_ppnl_max, &
2323 1, nprj_ppnl_max, &
2324 0, lppnl)
2325 CALL reallocate(kprj_ppnl, 1, nprj_ppnl_max, &
2326 1, nprj_ppnl_max, &
2327 0, lppnl)
2328 END IF
2329 DO i = 1, nprj_ppnl
2330 IF (i == 1) THEN
2331 IF (read_from_input) THEN
2332 READ (line_att, *) hprj_ppnl(i, i, l)
2333 CALL remove_word(line_att)
2334 ELSE
2335 CALL parser_get_object(parser, hprj_ppnl(i, i, l))
2336 istr = len_trim(line_att) + 1
2337 WRITE (unit=line_att(istr:), fmt="(ES25.16E3)") hprj_ppnl(i, i, l)
2338 END IF
2339 ELSE
2340 IF (read_from_input) THEN
2341 IF (len_trim(line_att) /= 0) THEN
2342 CALL cp_abort(__location__, &
2343 "Error while reading GTH potential from input file")
2344 END IF
2345 is_ok = cp_sll_val_next(list, val)
2346 IF (.NOT. is_ok) THEN
2347 CALL cp_abort(__location__, &
2348 "Error while reading GTH potential from input file")
2349 END IF
2350 CALL val_get(val, c_val=line_att)
2351 READ (line_att, *) hprj_ppnl(i, i, l)
2352 CALL remove_word(line_att)
2353 ELSE
2354 IF (update_input) THEN
2355 irep = irep + 1
2356 CALL section_vals_val_set(potential_section, "_DEFAULT_KEYWORD_", i_rep_val=irep, &
2357 c_val=trim(line_att))
2358 END IF
2359 line_att = ""
2360 CALL parser_get_object(parser, hprj_ppnl(i, i, l), newline=.true.)
2361 istr = len_trim(line_att) + 1
2362 WRITE (unit=line_att(istr:), fmt="(T36,A,ES25.16E3)") &
2363 repeat(" ", 25*(i - 1)), hprj_ppnl(i, i, l)
2364 END IF
2365 END IF
2366 DO j = i + 1, nprj_ppnl
2367 IF (read_from_input) THEN
2368 READ (line_att, *) hprj_ppnl(i, j, l)
2369 CALL remove_word(line_att)
2370 ELSE
2371 CALL parser_get_object(parser, hprj_ppnl(i, j, l))
2372 istr = len_trim(line_att) + 1
2373 WRITE (unit=line_att(istr:), fmt="(ES25.16E3)") hprj_ppnl(i, j, l)
2374 END IF
2375 END DO
2376 END DO
2377 IF (.NOT. read_from_input) THEN
2378 IF (update_input) THEN
2379 irep = irep + 1
2380 CALL section_vals_val_set(potential_section, "_DEFAULT_KEYWORD_", i_rep_val=irep, &
2381 c_val=trim(line_att))
2382 END IF
2383 line_att = ""
2384 ELSE
2385 IF (len_trim(line_att) /= 0) THEN
2386 CALL cp_abort(__location__, &
2387 "Error while reading GTH potential from input file")
2388 END IF
2389 END IF
2390 IF (nprj_ppnl > 1) THEN
2391 CALL symmetrize_matrix(hprj_ppnl(:, :, l), "upper_to_lower")
2392 END IF
2393 IF (potential%soc .AND. (l > 0)) THEN
2394 ! Read non-local parameters for spin-orbit coupling
2395 DO i = 1, nprj_ppnl
2396 IF (read_from_input) THEN
2397 IF (len_trim(line_att) /= 0) THEN
2398 CALL cp_abort(__location__, &
2399 "Error while reading GTH potential from input file")
2400 END IF
2401 is_ok = cp_sll_val_next(list, val)
2402 IF (.NOT. is_ok) THEN
2403 CALL cp_abort(__location__, &
2404 "Error while reading GTH potential from input file")
2405 END IF
2406 CALL val_get(val, c_val=line_att)
2407 READ (line_att, *) kprj_ppnl(i, i, l)
2408 CALL remove_word(line_att)
2409 ELSE
2410 IF (i > 1 .AND. update_input) THEN
2411 irep = irep + 1
2412 CALL section_vals_val_set(potential_section, "_DEFAULT_KEYWORD_", i_rep_val=irep, &
2413 c_val=trim(line_att))
2414 END IF
2415 line_att = ""
2416 CALL parser_get_object(parser, kprj_ppnl(i, i, l), newline=.true.)
2417 istr = len_trim(line_att) + 1
2418 WRITE (unit=line_att(istr:), fmt="(T36,A,ES25.16E3)") &
2419 repeat(" ", 25*(i - 1)), kprj_ppnl(i, i, l)
2420 END IF
2421 DO j = i + 1, nprj_ppnl
2422 IF (read_from_input) THEN
2423 READ (line_att, *) kprj_ppnl(i, j, l)
2424 CALL remove_word(line_att)
2425 ELSE
2426 CALL parser_get_object(parser, kprj_ppnl(i, j, l))
2427 istr = len_trim(line_att) + 1
2428 WRITE (unit=line_att(istr:), fmt="(ES25.16E3)") kprj_ppnl(i, j, l)
2429 END IF
2430 END DO
2431 END DO
2432 IF (read_from_input) THEN
2433 IF (len_trim(line_att) /= 0) THEN
2434 CALL cp_abort(__location__, &
2435 "Error while reading GTH potential from input file")
2436 END IF
2437 ELSE
2438 IF (update_input) THEN
2439 irep = irep + 1
2440 CALL section_vals_val_set(potential_section, "_DEFAULT_KEYWORD_", i_rep_val=irep, &
2441 c_val=trim(line_att))
2442 END IF
2443 line_att = ""
2444 END IF
2445 IF (nprj_ppnl > 1) THEN
2446 CALL symmetrize_matrix(kprj_ppnl(:, :, l), "upper_to_lower")
2447 END IF
2448 END IF ! SOC
2449 lprj_ppnl_max = max(lprj_ppnl_max, l + 2*(nprj_ppnl - 1))
2450 END DO ! lppnl
2451
2452 potential%nppnl = nppnl
2453 CALL init_orbital_pointers(lprj_ppnl_max)
2454
2455 potential%lprj_ppnl_max = lprj_ppnl_max
2456 potential%nprj_ppnl_max = nprj_ppnl_max
2457 CALL reallocate(potential%hprj_ppnl, 1, nprj_ppnl_max, &
2458 1, nprj_ppnl_max, &
2459 0, lppnl)
2460 potential%hprj_ppnl(:, :, :) = hprj_ppnl(:, :, :)
2461 CALL reallocate(potential%kprj_ppnl, 1, nprj_ppnl_max, &
2462 1, nprj_ppnl_max, &
2463 0, lppnl)
2464 potential%kprj_ppnl(:, :, :) = kprj_ppnl(:, :, :)
2465
2466 CALL reallocate(potential%cprj, 1, ncoset(lprj_ppnl_max), 1, nppnl)
2467 CALL reallocate(potential%cprj_ppnl, 1, nprj_ppnl_max, 0, lppnl)
2468 CALL reallocate(potential%vprj_ppnl, 1, nppnl, 1, nppnl)
2469 CALL reallocate(potential%wprj_ppnl, 1, nppnl, 1, nppnl)
2470
2471 DEALLOCATE (hprj_ppnl, kprj_ppnl)
2472 END IF
2473 EXIT search_loop
2474 END IF
2475 ELSE
2476 ! Stop program, if the end of file is reached
2477 IF (PRESENT(potential_found)) THEN
2478 CALL parser_release(parser)
2479 DEALLOCATE (parser)
2480 RETURN
2481 END IF
2482 CALL cp_abort(__location__, &
2483 "The requested atomic potential <"// &
2484 trim(potential_name)// &
2485 "> for element <"// &
2486 trim(symbol)// &
2487 "> was not found in the potential file <"// &
2488 trim(potential_file_name)//">")
2489 END IF
2490 END DO search_loop
2491
2492 IF (PRESENT(potential_found)) potential_found = .true.
2493
2494 IF (.NOT. read_from_input) THEN
2495 ! Dump the potential info in the potential section
2496 IF (match .AND. update_input) THEN
2497 irep = irep + 1
2498 WRITE (unit=line_att, fmt="(T9,A)") &
2499 "# Potential name: "//trim(adjustl(apname2(:strlen2)))// &
2500 " for element symbol: "//trim(adjustl(symbol2(:strlen1)))
2501 CALL section_vals_val_set(potential_section, "_DEFAULT_KEYWORD_", i_rep_val=irep, &
2502 c_val=trim(line_att))
2503 irep = irep + 1
2504 WRITE (unit=line_att, fmt="(T9,A)") &
2505 "# Potential read from the potential filename: "//trim(adjustl(potential_file_name))
2506 CALL section_vals_val_set(potential_section, "_DEFAULT_KEYWORD_", i_rep_val=irep, &
2507 c_val=trim(line_att))
2508 END IF
2509 CALL parser_release(parser)
2510 DEALLOCATE (parser)
2511 END IF
2512
2513 IF (ASSOCIATED(tmp_vals)) DEALLOCATE (tmp_vals)
2514
2515 END SUBROUTINE read_gth_potential
2516
2517! **************************************************************************************************
2518!> \brief Read a GTH potential from an ordered list of library files.
2519!> \param element_symbol ...
2520!> \param potential_name ...
2521!> \param potential ...
2522!> \param zeff_correction ...
2523!> \param para_env ...
2524!> \param potential_file_names ...
2525!> \param potential_section ...
2526!> \param update_input ...
2527!> \param monovalent ...
2528! **************************************************************************************************
2529 SUBROUTINE read_gth_potential_files(element_symbol, potential_name, potential, zeff_correction, &
2530 para_env, potential_file_names, potential_section, update_input, &
2531 monovalent)
2532
2533 CHARACTER(LEN=*), INTENT(IN) :: element_symbol, potential_name
2534 TYPE(gth_potential_type), INTENT(INOUT) :: potential
2535 REAL(KIND=dp), INTENT(IN) :: zeff_correction
2536 TYPE(mp_para_env_type), INTENT(IN), POINTER :: para_env
2537 CHARACTER(LEN=*), DIMENSION(:), INTENT(IN) :: potential_file_names
2538 TYPE(section_vals_type), INTENT(IN), POINTER :: potential_section
2539 LOGICAL, INTENT(IN) :: update_input
2540 LOGICAL, INTENT(IN), OPTIONAL :: monovalent
2541
2542 INTEGER :: i
2543 LOGICAL :: potential_found
2544
2545 DO i = 1, SIZE(potential_file_names)
2546 CALL read_gth_potential(element_symbol, potential_name, potential, zeff_correction, para_env, &
2547 potential_file_names(i), potential_section, update_input, monovalent, &
2548 potential_found)
2549 IF (potential_found) RETURN
2550 END DO
2551 CALL potential_files_not_found(element_symbol, potential_name, potential_file_names)
2552
2553 END SUBROUTINE read_gth_potential_files
2554
2555! **************************************************************************************************
2556!> \brief ...
2557!> \param potential ...
2558!> \param z ...
2559!> \param zeff_correction ...
2560! **************************************************************************************************
2561 SUBROUTINE set_default_all_potential(potential, z, zeff_correction)
2562
2563 TYPE(all_potential_type), INTENT(INOUT) :: potential
2564 INTEGER, INTENT(IN) :: z
2565 REAL(kind=dp), INTENT(IN) :: zeff_correction
2566
2567 CHARACTER(LEN=default_string_length) :: name
2568 INTEGER, DIMENSION(:), POINTER :: elec_conf
2569 REAL(kind=dp) :: alpha, alpha_core_charge, ccore_charge, &
2570 core_charge_radius, r, zeff
2571
2572 ALLOCATE (elec_conf(0:3))
2573 elec_conf(0:3) = ptable(z)%e_conv(0:3)
2574 zeff = real(sum(elec_conf), dp) + zeff_correction
2575 name = ptable(z)%name
2576
2577 r = ptable(z)%covalent_radius*0.5_dp
2578 r = max(r, 0.2_dp)
2579 r = min(r, 1.0_dp)
2580 alpha = 1.0_dp/(2.0_dp*r**2)
2581
2582 core_charge_radius = r
2583 alpha_core_charge = alpha
2584 ccore_charge = zeff*sqrt((alpha/pi)**3)
2585
2586 CALL set_all_potential(potential, &
2587 name=name, &
2588 alpha_core_charge=alpha_core_charge, &
2589 ccore_charge=ccore_charge, &
2590 core_charge_radius=core_charge_radius, &
2591 z=z, &
2592 zeff=zeff, &
2593 zeff_correction=zeff_correction, &
2594 elec_conf=elec_conf)
2595
2596 DEALLOCATE (elec_conf)
2597
2598 END SUBROUTINE set_default_all_potential
2599
2600! **************************************************************************************************
2601!> \brief Set the attributes of an all-electron potential data set.
2602!> \param potential ...
2603!> \param name ...
2604!> \param alpha_core_charge ...
2605!> \param ccore_charge ...
2606!> \param core_charge_radius ...
2607!> \param z ...
2608!> \param zeff ...
2609!> \param zeff_correction ...
2610!> \param elec_conf ...
2611!> \date 11.01.2002
2612!> \author MK
2613!> \version 1.0
2614! **************************************************************************************************
2615 SUBROUTINE set_all_potential(potential, name, alpha_core_charge, &
2616 ccore_charge, core_charge_radius, z, zeff, &
2617 zeff_correction, elec_conf)
2618
2619 TYPE(all_potential_type), INTENT(INOUT) :: potential
2620 CHARACTER(LEN=default_string_length), INTENT(IN), &
2621 OPTIONAL :: name
2622 REAL(kind=dp), INTENT(IN), OPTIONAL :: alpha_core_charge, ccore_charge, &
2623 core_charge_radius
2624 INTEGER, INTENT(IN), OPTIONAL :: z
2625 REAL(kind=dp), INTENT(IN), OPTIONAL :: zeff, zeff_correction
2626 INTEGER, DIMENSION(:), OPTIONAL, POINTER :: elec_conf
2627
2628 IF (PRESENT(name)) potential%name = name
2629 IF (PRESENT(alpha_core_charge)) THEN
2630 potential%alpha_core_charge = alpha_core_charge
2631 END IF
2632 IF (PRESENT(ccore_charge)) potential%ccore_charge = ccore_charge
2633 IF (PRESENT(core_charge_radius)) THEN
2634 potential%core_charge_radius = core_charge_radius
2635 END IF
2636 IF (PRESENT(z)) potential%z = z
2637 IF (PRESENT(zeff)) potential%zeff = zeff
2638 IF (PRESENT(zeff_correction)) potential%zeff_correction = zeff_correction
2639 IF (PRESENT(elec_conf)) THEN
2640 IF (.NOT. ASSOCIATED(potential%elec_conf)) THEN
2641 CALL reallocate(potential%elec_conf, 0, SIZE(elec_conf) - 1)
2642 END IF
2643 potential%elec_conf(:) = elec_conf(:)
2644 END IF
2645
2646 END SUBROUTINE set_all_potential
2647
2648! **************************************************************************************************
2649!> \brief Set the attributes of an atomic local potential data set.
2650!> \param potential ...
2651!> \param name ...
2652!> \param alpha ...
2653!> \param cval ...
2654!> \param radius ...
2655!> \date 24.01.2014
2656!> \author JGH
2657!> \version 1.0
2658! **************************************************************************************************
2659 SUBROUTINE set_local_potential(potential, name, alpha, cval, radius)
2660
2661 TYPE(local_potential_type), INTENT(INOUT) :: potential
2662 CHARACTER(LEN=default_string_length), INTENT(IN), &
2663 OPTIONAL :: name
2664 REAL(KIND=dp), DIMENSION(:), OPTIONAL, POINTER :: alpha
2665 REAL(KIND=dp), DIMENSION(:, :), OPTIONAL, POINTER :: cval
2666 REAL(KIND=dp), INTENT(IN), OPTIONAL :: radius
2667
2668 IF (PRESENT(name)) potential%name = name
2669 IF (PRESENT(alpha)) potential%alpha => alpha
2670 IF (PRESENT(cval)) potential%cval => cval
2671 IF (PRESENT(radius)) potential%radius = radius
2672
2673 END SUBROUTINE set_local_potential
2674
2675! **************************************************************************************************
2676!> \brief Set the attributes of an effective charge and inducible point
2677!> dipole potential data set.
2678!> \param potential ...
2679!> \param apol ...
2680!> \param cpol ...
2681!> \param qeff ...
2682!> \param mm_radius ...
2683!> \param qmmm_corr_radius ...
2684!> \param qmmm_radius ...
2685!> \date 05.03.2010
2686!> \author Toon.Verstraelen@gmail.com
2687! **************************************************************************************************
2688 SUBROUTINE set_fist_potential(potential, apol, cpol, qeff, mm_radius, &
2689 qmmm_corr_radius, qmmm_radius)
2690
2691 TYPE(fist_potential_type), INTENT(INOUT) :: potential
2692 REAL(kind=dp), INTENT(IN), OPTIONAL :: apol, cpol, qeff, mm_radius, &
2693 qmmm_corr_radius, qmmm_radius
2694
2695 IF (PRESENT(apol)) potential%apol = apol
2696 IF (PRESENT(cpol)) potential%cpol = cpol
2697 IF (PRESENT(mm_radius)) potential%mm_radius = mm_radius
2698 IF (PRESENT(qeff)) potential%qeff = qeff
2699 IF (PRESENT(qmmm_corr_radius)) potential%qmmm_corr_radius = qmmm_corr_radius
2700 IF (PRESENT(qmmm_radius)) potential%qmmm_radius = qmmm_radius
2701
2702 END SUBROUTINE set_fist_potential
2703
2704! **************************************************************************************************
2705!> \brief Set the attributes of a GTH potential data set.
2706!> \param potential ...
2707!> \param name ...
2708!> \param alpha_core_charge ...
2709!> \param alpha_ppl ...
2710!> \param ccore_charge ...
2711!> \param cerf_ppl ...
2712!> \param core_charge_radius ...
2713!> \param ppl_radius ...
2714!> \param ppnl_radius ...
2715!> \param lppnl ...
2716!> \param lprj_ppnl_max ...
2717!> \param nexp_ppl ...
2718!> \param nppnl ...
2719!> \param nprj_ppnl_max ...
2720!> \param z ...
2721!> \param zeff ...
2722!> \param zeff_correction ...
2723!> \param alpha_ppnl ...
2724!> \param cexp_ppl ...
2725!> \param elec_conf ...
2726!> \param nprj_ppnl ...
2727!> \param cprj ...
2728!> \param cprj_ppnl ...
2729!> \param vprj_ppnl ...
2730!> \param wprj_ppnl ...
2731!> \param hprj_ppnl ...
2732!> \param kprj_ppnl ...
2733!> \date 11.01.2002
2734!> \author MK
2735!> \version 1.0
2736! **************************************************************************************************
2737 SUBROUTINE set_gth_potential(potential, name, alpha_core_charge, alpha_ppl, &
2738 ccore_charge, cerf_ppl, core_charge_radius, &
2739 ppl_radius, ppnl_radius, lppnl, lprj_ppnl_max, &
2740 nexp_ppl, nppnl, nprj_ppnl_max, z, zeff, zeff_correction, &
2741 alpha_ppnl, cexp_ppl, elec_conf, nprj_ppnl, cprj, cprj_ppnl, &
2742 vprj_ppnl, wprj_ppnl, hprj_ppnl, kprj_ppnl)
2743
2744 TYPE(gth_potential_type), INTENT(INOUT) :: potential
2745 CHARACTER(LEN=default_string_length), INTENT(IN), &
2746 OPTIONAL :: name
2747 REAL(kind=dp), INTENT(IN), OPTIONAL :: alpha_core_charge, alpha_ppl, &
2748 ccore_charge, cerf_ppl, &
2749 core_charge_radius, ppl_radius, &
2750 ppnl_radius
2751 INTEGER, INTENT(IN), OPTIONAL :: lppnl, lprj_ppnl_max, nexp_ppl, nppnl, &
2752 nprj_ppnl_max, z
2753 REAL(kind=dp), INTENT(IN), OPTIONAL :: zeff, zeff_correction
2754 REAL(kind=dp), DIMENSION(:), OPTIONAL, POINTER :: alpha_ppnl, cexp_ppl
2755 INTEGER, DIMENSION(:), OPTIONAL, POINTER :: elec_conf, nprj_ppnl
2756 REAL(kind=dp), DIMENSION(:, :), OPTIONAL, POINTER :: cprj, cprj_ppnl, vprj_ppnl, wprj_ppnl
2757 REAL(kind=dp), DIMENSION(:, :, :), OPTIONAL, &
2758 POINTER :: hprj_ppnl, kprj_ppnl
2759
2760 IF (PRESENT(name)) potential%name = name
2761 IF (PRESENT(alpha_core_charge)) THEN
2762 potential%alpha_core_charge = alpha_core_charge
2763 END IF
2764 IF (PRESENT(alpha_ppl)) potential%alpha_ppl = alpha_ppl
2765 IF (PRESENT(ccore_charge)) potential%ccore_charge = ccore_charge
2766 IF (PRESENT(cerf_ppl)) potential%cerf_ppl = cerf_ppl
2767 IF (PRESENT(core_charge_radius)) THEN
2768 potential%core_charge_radius = core_charge_radius
2769 END IF
2770 IF (PRESENT(ppl_radius)) potential%ppl_radius = ppl_radius
2771 IF (PRESENT(ppnl_radius)) potential%ppnl_radius = ppnl_radius
2772 IF (PRESENT(lppnl)) potential%lppnl = lppnl
2773 IF (PRESENT(lprj_ppnl_max)) potential%lprj_ppnl_max = lprj_ppnl_max
2774 IF (PRESENT(nexp_ppl)) potential%nexp_ppl = nexp_ppl
2775 IF (PRESENT(nppnl)) potential%nppnl = nppnl
2776 IF (PRESENT(nprj_ppnl_max)) potential%nprj_ppnl_max = nprj_ppnl_max
2777 IF (PRESENT(z)) potential%z = z
2778 IF (PRESENT(zeff)) potential%zeff = zeff
2779 IF (PRESENT(zeff_correction)) potential%zeff_correction = zeff_correction
2780 IF (PRESENT(alpha_ppnl)) potential%alpha_ppnl => alpha_ppnl
2781 IF (PRESENT(cexp_ppl)) potential%cexp_ppl => cexp_ppl
2782 IF (PRESENT(elec_conf)) THEN
2783 IF (ASSOCIATED(potential%elec_conf)) THEN
2784 DEALLOCATE (potential%elec_conf)
2785 END IF
2786 ALLOCATE (potential%elec_conf(0:SIZE(elec_conf) - 1))
2787 potential%elec_conf(:) = elec_conf(:)
2788 END IF
2789 IF (PRESENT(nprj_ppnl)) potential%nprj_ppnl => nprj_ppnl
2790 IF (PRESENT(cprj)) potential%cprj => cprj
2791 IF (PRESENT(cprj_ppnl)) potential%cprj_ppnl => cprj_ppnl
2792 IF (PRESENT(hprj_ppnl)) potential%hprj_ppnl => hprj_ppnl
2793 IF (PRESENT(kprj_ppnl)) potential%kprj_ppnl => kprj_ppnl
2794 IF (PRESENT(vprj_ppnl)) potential%vprj_ppnl => vprj_ppnl
2795 IF (PRESENT(wprj_ppnl)) potential%wprj_ppnl => wprj_ppnl
2796
2797 END SUBROUTINE set_gth_potential
2798
2799! **************************************************************************************************
2800!> \brief ...
2801!> \param potential ...
2802!> \param name ...
2803!> \param description ...
2804!> \param aliases ...
2805!> \param elec_conf ...
2806!> \param z ...
2807!> \param zeff ...
2808!> \param zeff_correction ...
2809!> \param alpha_core_charge ...
2810!> \param ccore_charge ...
2811!> \param core_charge_radius ...
2812!> \param ppl_radius ...
2813!> \param ppnl_radius ...
2814!> \param ecp_local ...
2815!> \param n_local ...
2816!> \param a_local ...
2817!> \param c_local ...
2818!> \param nloc ...
2819!> \param nrloc ...
2820!> \param aloc ...
2821!> \param bloc ...
2822!> \param ecp_semi_local ...
2823!> \param sl_lmax ...
2824!> \param npot ...
2825!> \param nrpot ...
2826!> \param apot ...
2827!> \param bpot ...
2828!> \param n_nonlocal ...
2829!> \param nppnl ...
2830!> \param lmax ...
2831!> \param is_nonlocal ...
2832!> \param a_nonlocal ...
2833!> \param h_nonlocal ...
2834!> \param c_nonlocal ...
2835!> \param has_nlcc ...
2836!> \param n_nlcc ...
2837!> \param a_nlcc ...
2838!> \param c_nlcc ...
2839! **************************************************************************************************
2840 SUBROUTINE set_sgp_potential(potential, name, description, aliases, elec_conf, &
2841 z, zeff, zeff_correction, alpha_core_charge, &
2842 ccore_charge, core_charge_radius, &
2843 ppl_radius, ppnl_radius, &
2844 ecp_local, n_local, a_local, c_local, &
2845 nloc, nrloc, aloc, bloc, &
2846 ecp_semi_local, sl_lmax, npot, nrpot, apot, bpot, &
2847 n_nonlocal, nppnl, lmax, is_nonlocal, a_nonlocal, h_nonlocal, c_nonlocal, &
2848 has_nlcc, n_nlcc, a_nlcc, c_nlcc)
2849
2850 TYPE(sgp_potential_type), INTENT(INOUT) :: potential
2851 CHARACTER(LEN=default_string_length), INTENT(IN), &
2852 OPTIONAL :: name
2853 CHARACTER(LEN=default_string_length), &
2854 DIMENSION(4), INTENT(IN), OPTIONAL :: description
2855 CHARACTER(LEN=default_string_length), INTENT(IN), &
2856 OPTIONAL :: aliases
2857 INTEGER, DIMENSION(:), OPTIONAL, POINTER :: elec_conf
2858 INTEGER, INTENT(IN), OPTIONAL :: z
2859 REAL(kind=dp), INTENT(IN), OPTIONAL :: zeff, zeff_correction, &
2860 alpha_core_charge, ccore_charge, &
2861 core_charge_radius, ppl_radius, &
2862 ppnl_radius
2863 LOGICAL, INTENT(IN), OPTIONAL :: ecp_local
2864 INTEGER, INTENT(IN), OPTIONAL :: n_local
2865 REAL(kind=dp), DIMENSION(:), OPTIONAL, POINTER :: a_local, c_local
2866 INTEGER, INTENT(IN), OPTIONAL :: nloc
2867 INTEGER, DIMENSION(1:10), INTENT(IN), OPTIONAL :: nrloc
2868 REAL(dp), DIMENSION(1:10), INTENT(IN), OPTIONAL :: aloc, bloc
2869 LOGICAL, INTENT(IN), OPTIONAL :: ecp_semi_local
2870 INTEGER, INTENT(IN), OPTIONAL :: sl_lmax
2871 INTEGER, DIMENSION(0:10), OPTIONAL :: npot
2872 INTEGER, DIMENSION(1:15, 0:10), OPTIONAL :: nrpot
2873 REAL(dp), DIMENSION(1:15, 0:10), OPTIONAL :: apot, bpot
2874 INTEGER, INTENT(IN), OPTIONAL :: n_nonlocal, nppnl, lmax
2875 LOGICAL, DIMENSION(0:5), INTENT(IN), OPTIONAL :: is_nonlocal
2876 REAL(KIND=dp), DIMENSION(:), OPTIONAL, POINTER :: a_nonlocal
2877 REAL(KIND=dp), DIMENSION(:, :), OPTIONAL, POINTER :: h_nonlocal
2878 REAL(KIND=dp), DIMENSION(:, :, :), OPTIONAL, &
2879 POINTER :: c_nonlocal
2880 LOGICAL, INTENT(IN), OPTIONAL :: has_nlcc
2881 INTEGER, INTENT(IN), OPTIONAL :: n_nlcc
2882 REAL(KIND=dp), DIMENSION(:), OPTIONAL, POINTER :: a_nlcc, c_nlcc
2883
2884 IF (PRESENT(name)) potential%name = name
2885 IF (PRESENT(aliases)) potential%aliases = aliases
2886 IF (PRESENT(description)) potential%description = description
2887
2888 IF (PRESENT(elec_conf)) THEN
2889 IF (ASSOCIATED(potential%elec_conf)) THEN
2890 DEALLOCATE (potential%elec_conf)
2891 END IF
2892 ALLOCATE (potential%elec_conf(0:SIZE(elec_conf) - 1))
2893 potential%elec_conf(:) = elec_conf(:)
2894 END IF
2895
2896 IF (PRESENT(z)) potential%z = z
2897 IF (PRESENT(zeff)) potential%zeff = zeff
2898 IF (PRESENT(zeff_correction)) potential%zeff_correction = zeff_correction
2899 IF (PRESENT(alpha_core_charge)) potential%alpha_core_charge = alpha_core_charge
2900 IF (PRESENT(ccore_charge)) potential%ccore_charge = ccore_charge
2901 IF (PRESENT(core_charge_radius)) potential%core_charge_radius = core_charge_radius
2902
2903 IF (PRESENT(ppl_radius)) potential%ppl_radius = ppl_radius
2904 IF (PRESENT(ppnl_radius)) potential%ppnl_radius = ppnl_radius
2905
2906 IF (PRESENT(ecp_local)) potential%ecp_local = ecp_local
2907 IF (PRESENT(n_local)) potential%n_local = n_local
2908 IF (PRESENT(a_local)) potential%a_local => a_local
2909 IF (PRESENT(c_local)) potential%c_local => c_local
2910
2911 IF (PRESENT(nloc)) potential%nloc = nloc
2912 IF (PRESENT(nrloc)) potential%nrloc = nrloc
2913 IF (PRESENT(aloc)) potential%aloc = aloc
2914 IF (PRESENT(bloc)) potential%bloc = bloc
2915
2916 IF (PRESENT(ecp_semi_local)) potential%ecp_semi_local = ecp_semi_local
2917 IF (PRESENT(sl_lmax)) potential%sl_lmax = sl_lmax
2918 IF (PRESENT(npot)) potential%npot = npot
2919 IF (PRESENT(nrpot)) potential%nrpot = nrpot
2920 IF (PRESENT(apot)) potential%apot = apot
2921 IF (PRESENT(bpot)) potential%bpot = bpot
2922
2923 IF (PRESENT(n_nonlocal)) potential%n_nonlocal = n_nonlocal
2924 IF (PRESENT(nppnl)) potential%nppnl = nppnl
2925 IF (PRESENT(lmax)) potential%lmax = lmax
2926 IF (PRESENT(is_nonlocal)) potential%is_nonlocal(:) = is_nonlocal(:)
2927 IF (PRESENT(a_nonlocal)) potential%a_nonlocal => a_nonlocal
2928 IF (PRESENT(c_nonlocal)) potential%c_nonlocal => c_nonlocal
2929 IF (PRESENT(h_nonlocal)) potential%h_nonlocal => h_nonlocal
2930
2931 IF (PRESENT(has_nlcc)) potential%has_nlcc = has_nlcc
2932 IF (PRESENT(n_nlcc)) potential%n_nlcc = n_nlcc
2933 IF (PRESENT(a_nlcc)) potential%a_nlcc => a_nlcc
2934 IF (PRESENT(c_nlcc)) potential%c_nlcc => c_nlcc
2935
2936 END SUBROUTINE set_sgp_potential
2937
2938! **************************************************************************************************
2939!> \brief Write an atomic all-electron potential data set to the output unit
2940!> \param potential ...
2941!> \param output_unit ...
2942!> \par History
2943!> - Creation (09.02.2002, MK)
2944! **************************************************************************************************
2945 SUBROUTINE write_all_potential(potential, output_unit)
2946
2947 TYPE(all_potential_type), INTENT(IN) :: potential
2948 INTEGER, INTENT(in) :: output_unit
2949
2950 CHARACTER(LEN=20) :: string
2951
2952 IF (output_unit > 0) THEN
2953 WRITE (unit=output_unit, fmt="(/,T6,A,T41,A40,/)") &
2954 "AE Potential information for", adjustr(trim(potential%name))
2955 WRITE (unit=output_unit, fmt="(T8,A,T41,A40)") &
2956 "Description: ", trim(potential%description(1)), &
2957 " ", trim(potential%description(2))
2958 WRITE (unit=output_unit, fmt="(/,T8,A,T69,F12.6)") &
2959 "Gaussian exponent of the core charge distribution: ", &
2960 potential%alpha_core_charge
2961 WRITE (unit=string, fmt="(5I4)") potential%elec_conf
2962 WRITE (unit=output_unit, fmt="(T8,A,T61,A20)") &
2963 "Electronic configuration (s p d ...):", &
2964 adjustr(trim(string))
2965 END IF
2966
2967 END SUBROUTINE write_all_potential
2968
2969! **************************************************************************************************
2970!> \brief Write an atomic local potential data set to the output unit
2971!> \param potential ...
2972!> \param output_unit ...
2973!> \par History
2974!> - Creation (24.01.2014, JGH)
2975! **************************************************************************************************
2976 SUBROUTINE write_local_potential(potential, output_unit)
2977
2978 TYPE(local_potential_type), INTENT(IN) :: potential
2979 INTEGER, INTENT(in) :: output_unit
2980
2981 INTEGER :: igau, ipol
2982
2983 IF (output_unit > 0) THEN
2984 WRITE (unit=output_unit, fmt="(/,T6,A,T41,A40)") &
2985 "Local Potential information for", adjustr(trim(potential%name))
2986 WRITE (unit=output_unit, fmt="(T8,A,T41,A40)") &
2987 "Description: ", trim(potential%description(1))
2988 DO igau = 1, potential%ngau
2989 WRITE (unit=output_unit, fmt="(T8,A,F12.6,T50,A,4(T68,I2,F10.4))") &
2990 "Exponent: ", potential%alpha(igau), &
2991 "Coefficients: ", (2*ipol - 2, potential%cval(igau, ipol), ipol=1, potential%npol)
2992 END DO
2993 END IF
2994
2995 END SUBROUTINE write_local_potential
2996
2997! **************************************************************************************************
2998!> \brief Write an atomic GTH potential data set to the output unit
2999!> \param potential ...
3000!> \param output_unit ...
3001!> \par History
3002!> - Creation (09.02.2002, MK)
3003! **************************************************************************************************
3004 SUBROUTINE write_gth_potential(potential, output_unit)
3005
3006 TYPE(gth_potential_type), INTENT(IN) :: potential
3007 INTEGER, INTENT(in) :: output_unit
3008
3009 CHARACTER(LEN=20) :: string
3010 INTEGER :: i, j, l
3011 REAL(KIND=dp) :: r
3012
3013 IF (output_unit > 0) THEN
3014 WRITE (unit=output_unit, fmt="(/,T6,A,T41,A40,/)") &
3015 "GTH Potential information for", adjustr(trim(potential%name))
3016 WRITE (unit=output_unit, fmt="(T8,A,T41,A40)") &
3017 "Description: ", adjustr(trim(potential%description(1))), &
3018 " ", adjustr(trim(potential%description(2))), &
3019 " ", adjustr(trim(potential%description(3))), &
3020 " ", adjustr(trim(potential%description(4)))
3021 WRITE (unit=output_unit, fmt="(/,T8,A,T69,F12.6)") &
3022 "Gaussian exponent of the core charge distribution: ", &
3023 potential%alpha_core_charge
3024 WRITE (unit=string, fmt="(5I4)") potential%elec_conf
3025 WRITE (unit=output_unit, fmt="(T8,A,T61,A20)") &
3026 "Electronic configuration (s p d ...):", &
3027 adjustr(trim(string))
3028
3029 r = 1.0_dp/sqrt(2.0_dp*potential%alpha_ppl)
3030
3031 WRITE (unit=output_unit, fmt="(/,T8,A,/,/,T27,A,/,T21,5F12.6)") &
3032 "Parameters of the local part of the GTH pseudopotential:", &
3033 "rloc C1 C2 C3 C4", &
3034 r, (potential%cexp_ppl(i)*r**(2*(i - 1)), i=1, potential%nexp_ppl)
3035
3036 IF (potential%lppnl > -1) THEN
3037 IF (potential%soc) THEN
3038 WRITE (unit=output_unit, fmt="(/,T8,A,/,/,(T20,A))") &
3039 "Parameters of the non-local part of the GTH (SOC) pseudopotential:", &
3040 "l r(l) h(i,j,l)", &
3041 " k(i,j,l)"
3042 ELSE
3043 WRITE (unit=output_unit, fmt="(/,T8,A,/,/,T20,A,/)") &
3044 "Parameters of the non-local part of the GTH pseudopotential:", &
3045 "l r(l) h(i,j,l)"
3046 END IF
3047 DO l = 0, potential%lppnl
3048 r = sqrt(0.5_dp/potential%alpha_ppnl(l))
3049 WRITE (unit=output_unit, fmt="(T19,I2,5F12.6)") &
3050 l, r, (potential%hprj_ppnl(1, j, l), j=1, potential%nprj_ppnl(l))
3051 DO i = 2, potential%nprj_ppnl(l)
3052 WRITE (unit=output_unit, fmt="(T33,4F12.6)") &
3053 (potential%hprj_ppnl(i, j, l), j=1, potential%nprj_ppnl(l))
3054 END DO
3055 IF (potential%soc .AND. (l > 0)) THEN
3056 DO i = 1, potential%nprj_ppnl(l)
3057 WRITE (unit=output_unit, fmt="(T33,4F12.6)") &
3058 (potential%kprj_ppnl(i, j, l), j=1, potential%nprj_ppnl(l))
3059 END DO
3060 END IF
3061 END DO
3062 END IF
3063 END IF
3064
3065 END SUBROUTINE write_gth_potential
3066
3067! **************************************************************************************************
3068!> \brief ...
3069!> \param potential ...
3070!> \param output_unit ...
3071! **************************************************************************************************
3072 SUBROUTINE write_sgp_potential(potential, output_unit)
3073
3074 TYPE(sgp_potential_type), INTENT(IN) :: potential
3075 INTEGER, INTENT(in) :: output_unit
3076
3077 CHARACTER(LEN=40) :: string
3078 INTEGER :: i, l
3079 CHARACTER(LEN=1), DIMENSION(0:10), PARAMETER :: &
3080 slqval = ["s", "p", "d", "f", "g", "h", "j", "k", "l", "m", "n"]
3081
3082 IF (output_unit > 0) THEN
3083 WRITE (unit=output_unit, fmt="(/,T6,A,T41,A40,/)") &
3084 "SGP Potential information for", adjustr(trim(potential%name))
3085 WRITE (unit=output_unit, fmt="(T8,A,T25,A56)") &
3086 "Description: ", adjustr(trim(potential%description(1))), &
3087 " ", adjustr(trim(potential%description(2))), &
3088 " ", adjustr(trim(potential%description(3))), &
3089 " ", adjustr(trim(potential%description(4)))
3090 WRITE (unit=output_unit, fmt="(/,T8,A,T69,F12.6)") &
3091 "Gaussian exponent of the core charge distribution: ", &
3092 potential%alpha_core_charge
3093 WRITE (unit=string, fmt="(10I4)") potential%elec_conf
3094 WRITE (unit=output_unit, fmt="(T8,A,T61,A20)") &
3095 "Electronic configuration (s p d ...):", &
3096 adjustr(trim(string))
3097 IF (potential%ecp_local) THEN
3098 IF (potential%nloc > 0) THEN
3099 WRITE (unit=output_unit, fmt="(/,T8,'Local pseudopotential')")
3100 WRITE (unit=output_unit, fmt="(T20,'r**(n-2)',T50,'Coefficient',T73,'Exponent')")
3101 DO i = 1, potential%nloc
3102 WRITE (unit=output_unit, fmt="(T20,I5,T47,F14.8,T69,F12.6)") &
3103 potential%nrloc(i), potential%aloc(i), potential%bloc(i)
3104 END DO
3105 END IF
3106 ELSE
3107 IF (potential%n_local > 0) THEN
3108 WRITE (unit=output_unit, fmt="(/,T8,'Local pseudopotential')")
3109 WRITE (unit=output_unit, fmt="(T8,A,10(T21,6F10.4,/))") &
3110 'Exponents:', potential%a_local(1:potential%n_local)
3111 WRITE (unit=output_unit, fmt="(T8,A,10(T21,6F10.4,/))") &
3112 'Coefficients:', potential%c_local(1:potential%n_local)
3113 END IF
3114 END IF
3115 IF (potential%ecp_semi_local) THEN
3116 WRITE (unit=output_unit, fmt="(/,T8,'Semi-local pseudopotential')")
3117 DO l = 0, potential%sl_lmax
3118 WRITE (unit=output_unit, fmt="(T8,A,A)") 'l-value: ', slqval(l)
3119 DO i = 1, potential%npot(l)
3120 WRITE (unit=output_unit, fmt="(T21,I5,2F20.8)") &
3121 potential%nrpot(i, l), potential%bpot(i, l), potential%apot(i, l)
3122 END DO
3123 END DO
3124 END IF
3125 ! nonlocal PP
3126 IF (potential%n_nonlocal > 0) THEN
3127 WRITE (unit=output_unit, fmt="(/,T8,'Nonlocal pseudopotential')")
3128 WRITE (unit=output_unit, fmt="(T8,A,T71,I10)") 'Total number of projectors:', potential%nppnl
3129 WRITE (unit=output_unit, fmt="(T8,A,10(T21,6F10.4,/))") &
3130 'Exponents:', potential%a_nonlocal(1:potential%n_nonlocal)
3131 DO l = 0, potential%lmax
3132 WRITE (unit=output_unit, fmt="(T8,'Coupling for l=',I4)") l
3133 WRITE (unit=output_unit, fmt="(10(T21,6F10.4,/))") &
3134 potential%h_nonlocal(1:potential%n_nonlocal, l)
3135 END DO
3136 END IF
3137 !
3138 IF (potential%has_nlcc) THEN
3139 WRITE (unit=output_unit, fmt="(/,T8,'Nonlinear Core Correction')")
3140 WRITE (unit=output_unit, fmt="(T8,A,10(T21,6F10.4,/))") &
3141 'Exponents:', potential%a_nlcc(1:potential%n_nlcc)
3142 WRITE (unit=output_unit, fmt="(T8,A,10(T21,6F10.4,/))") &
3143 'Coefficients:', potential%c_nlcc(1:potential%n_nlcc)
3144 END IF
3145 END IF
3146
3147 END SUBROUTINE write_sgp_potential
3148
3149! **************************************************************************************************
3150!> \brief Copy an all_potential_type to a new, unallocated variable
3151!> \param pot_in the input potential to copy
3152!> \param pot_out the newly copied and allocated potential
3153!> \par History
3154!> - Creation (12.2019, A. Bussy)
3155! **************************************************************************************************
3156 SUBROUTINE copy_all_potential(pot_in, pot_out)
3157
3158 TYPE(all_potential_type), INTENT(IN) :: pot_in
3159 TYPE(all_potential_type), INTENT(INOUT), POINTER :: pot_out
3160
3161 CALL allocate_all_potential(pot_out)
3162
3163 pot_out%name = pot_in%name
3164 pot_out%alpha_core_charge = pot_in%alpha_core_charge
3165 pot_out%ccore_charge = pot_in%ccore_charge
3166 pot_out%core_charge_radius = pot_in%core_charge_radius
3167 pot_out%zeff = pot_in%zeff
3168 pot_out%zeff_correction = pot_in%zeff_correction
3169 pot_out%z = pot_in%z
3170
3171 IF (ASSOCIATED(pot_in%elec_conf)) THEN
3172 ALLOCATE (pot_out%elec_conf(lbound(pot_in%elec_conf, 1):ubound(pot_in%elec_conf, 1)))
3173 pot_out%elec_conf(:) = pot_in%elec_conf(:)
3174 END IF
3175
3176 END SUBROUTINE copy_all_potential
3177
3178! **************************************************************************************************
3179!> \brief Copy a gth_potential_type to a new, unallocated variable
3180!> \param pot_in the input potential to copy
3181!> \param pot_out the newly copied and allocated potential
3182!> \par History
3183!> - Creation (12.2019, A. Bussy)
3184! **************************************************************************************************
3185 SUBROUTINE copy_gth_potential(pot_in, pot_out)
3186
3187 TYPE(gth_potential_type), INTENT(IN) :: pot_in
3188 TYPE(gth_potential_type), INTENT(INOUT), POINTER :: pot_out
3189
3190 CALL allocate_gth_potential(pot_out)
3191
3192 pot_out%name = pot_in%name
3193 pot_out%aliases = pot_in%aliases
3194 pot_out%alpha_core_charge = pot_in%alpha_core_charge
3195 pot_out%alpha_ppl = pot_in%alpha_ppl
3196 pot_out%ccore_charge = pot_in%ccore_charge
3197 pot_out%cerf_ppl = pot_in%cerf_ppl
3198 pot_out%zeff = pot_in%zeff
3199 pot_out%core_charge_radius = pot_in%core_charge_radius
3200 pot_out%ppl_radius = pot_in%ppl_radius
3201 pot_out%ppnl_radius = pot_in%ppnl_radius
3202 pot_out%zeff_correction = pot_in%zeff_correction
3203 pot_out%lppnl = pot_in%lppnl
3204 pot_out%lprj_ppnl_max = pot_in%lprj_ppnl_max
3205 pot_out%nexp_ppl = pot_in%nexp_ppl
3206 pot_out%nppnl = pot_in%nppnl
3207 pot_out%nprj_ppnl_max = pot_in%nprj_ppnl_max
3208 pot_out%z = pot_in%z
3209 pot_out%nlcc = pot_in%nlcc
3210 pot_out%nexp_nlcc = pot_in%nexp_nlcc
3211 pot_out%lsdpot = pot_in%lsdpot
3212 pot_out%nexp_lsd = pot_in%nexp_lsd
3213 pot_out%lpotextended = pot_in%lpotextended
3214 pot_out%nexp_lpot = pot_in%nexp_lpot
3215
3216 IF (ASSOCIATED(pot_in%alpha_ppnl)) THEN
3217 ALLOCATE (pot_out%alpha_ppnl(lbound(pot_in%alpha_ppnl, 1):ubound(pot_in%alpha_ppnl, 1)))
3218 pot_out%alpha_ppnl(:) = pot_in%alpha_ppnl(:)
3219 END IF
3220 IF (ASSOCIATED(pot_in%cexp_ppl)) THEN
3221 ALLOCATE (pot_out%cexp_ppl(lbound(pot_in%cexp_ppl, 1):ubound(pot_in%cexp_ppl, 1)))
3222 pot_out%cexp_ppl(:) = pot_in%cexp_ppl(:)
3223 END IF
3224 IF (ASSOCIATED(pot_in%elec_conf)) THEN
3225 ALLOCATE (pot_out%elec_conf(lbound(pot_in%elec_conf, 1):ubound(pot_in%elec_conf, 1)))
3226 pot_out%elec_conf(:) = pot_in%elec_conf(:)
3227 END IF
3228 IF (ASSOCIATED(pot_in%nprj_ppnl)) THEN
3229 ALLOCATE (pot_out%nprj_ppnl(lbound(pot_in%nprj_ppnl, 1):ubound(pot_in%nprj_ppnl, 1)))
3230 pot_out%nprj_ppnl(:) = pot_in%nprj_ppnl(:)
3231 END IF
3232 IF (ASSOCIATED(pot_in%cprj)) THEN
3233 ALLOCATE (pot_out%cprj(lbound(pot_in%cprj, 1):ubound(pot_in%cprj, 1), &
3234 lbound(pot_in%cprj, 2):ubound(pot_in%cprj, 2)))
3235 pot_out%cprj(:, :) = pot_in%cprj(:, :)
3236 END IF
3237 IF (ASSOCIATED(pot_in%cprj_ppnl)) THEN
3238 ALLOCATE (pot_out%cprj_ppnl(lbound(pot_in%cprj_ppnl, 1):ubound(pot_in%cprj_ppnl, 1), &
3239 lbound(pot_in%cprj_ppnl, 2):ubound(pot_in%cprj_ppnl, 2)))
3240 pot_out%cprj_ppnl(:, :) = pot_in%cprj_ppnl(:, :)
3241 END IF
3242 IF (ASSOCIATED(pot_in%hprj_ppnl)) THEN
3243 ALLOCATE (pot_out%hprj_ppnl(lbound(pot_in%hprj_ppnl, 1):ubound(pot_in%hprj_ppnl, 1), &
3244 lbound(pot_in%hprj_ppnl, 2):ubound(pot_in%hprj_ppnl, 2), &
3245 lbound(pot_in%hprj_ppnl, 3):ubound(pot_in%hprj_ppnl, 3)))
3246 pot_out%hprj_ppnl(:, :, :) = pot_in%hprj_ppnl(:, :, :)
3247 END IF
3248 IF (ASSOCIATED(pot_in%kprj_ppnl)) THEN
3249 ALLOCATE (pot_out%kprj_ppnl(lbound(pot_in%kprj_ppnl, 1):ubound(pot_in%kprj_ppnl, 1), &
3250 lbound(pot_in%kprj_ppnl, 2):ubound(pot_in%kprj_ppnl, 2), &
3251 lbound(pot_in%kprj_ppnl, 3):ubound(pot_in%kprj_ppnl, 3)))
3252 pot_out%kprj_ppnl(:, :, :) = pot_in%kprj_ppnl(:, :, :)
3253 END IF
3254 IF (ASSOCIATED(pot_in%vprj_ppnl)) THEN
3255 ALLOCATE (pot_out%vprj_ppnl(lbound(pot_in%vprj_ppnl, 1):ubound(pot_in%vprj_ppnl, 1), &
3256 lbound(pot_in%vprj_ppnl, 2):ubound(pot_in%vprj_ppnl, 2)))
3257 pot_out%vprj_ppnl(:, :) = pot_in%vprj_ppnl(:, :)
3258 END IF
3259 IF (ASSOCIATED(pot_in%wprj_ppnl)) THEN
3260 ALLOCATE (pot_out%wprj_ppnl(lbound(pot_in%wprj_ppnl, 1):ubound(pot_in%wprj_ppnl, 1), &
3261 lbound(pot_in%wprj_ppnl, 2):ubound(pot_in%wprj_ppnl, 2)))
3262 pot_out%wprj_ppnl(:, :) = pot_in%wprj_ppnl(:, :)
3263 END IF
3264 IF (ASSOCIATED(pot_in%alpha_nlcc)) THEN
3265 ALLOCATE (pot_out%alpha_nlcc(lbound(pot_in%alpha_nlcc, 1):ubound(pot_in%alpha_nlcc, 1)))
3266 pot_out%alpha_nlcc(:) = pot_in%alpha_nlcc(:)
3267 END IF
3268 IF (ASSOCIATED(pot_in%nct_nlcc)) THEN
3269 ALLOCATE (pot_out%nct_nlcc(lbound(pot_in%nct_nlcc, 1):ubound(pot_in%nct_nlcc, 1)))
3270 pot_out%nct_nlcc(:) = pot_in%nct_nlcc(:)
3271 END IF
3272 IF (ASSOCIATED(pot_in%cval_nlcc)) THEN
3273 ALLOCATE (pot_out%cval_nlcc(lbound(pot_in%cval_nlcc, 1):ubound(pot_in%cval_nlcc, 1), &
3274 lbound(pot_in%cval_nlcc, 2):ubound(pot_in%cval_nlcc, 2)))
3275 pot_out%cval_nlcc(:, :) = pot_in%cval_nlcc(:, :)
3276 END IF
3277 IF (ASSOCIATED(pot_in%alpha_lsd)) THEN
3278 ALLOCATE (pot_out%alpha_lsd(lbound(pot_in%alpha_lsd, 1):ubound(pot_in%alpha_lsd, 1)))
3279 pot_out%alpha_lsd(:) = pot_in%alpha_lsd(:)
3280 END IF
3281 IF (ASSOCIATED(pot_in%nct_lsd)) THEN
3282 ALLOCATE (pot_out%nct_lsd(lbound(pot_in%nct_lsd, 1):ubound(pot_in%nct_lsd, 1)))
3283 pot_out%nct_lsd(:) = pot_in%nct_lsd(:)
3284 END IF
3285 IF (ASSOCIATED(pot_in%cval_lsd)) THEN
3286 ALLOCATE (pot_out%cval_lsd(lbound(pot_in%cval_lsd, 1):ubound(pot_in%cval_lsd, 1), &
3287 lbound(pot_in%cval_lsd, 2):ubound(pot_in%cval_lsd, 2)))
3288 pot_out%cval_lsd(:, :) = pot_in%cval_lsd(:, :)
3289 END IF
3290 IF (ASSOCIATED(pot_in%alpha_lpot)) THEN
3291 ALLOCATE (pot_out%alpha_lpot(lbound(pot_in%alpha_lpot, 1):ubound(pot_in%alpha_lpot, 1)))
3292 pot_out%alpha_lpot(:) = pot_in%alpha_lpot(:)
3293 END IF
3294 IF (ASSOCIATED(pot_in%nct_lpot)) THEN
3295 ALLOCATE (pot_out%nct_lpot(lbound(pot_in%nct_lpot, 1):ubound(pot_in%nct_lpot, 1)))
3296 pot_out%nct_lpot(:) = pot_in%nct_lpot(:)
3297 END IF
3298 IF (ASSOCIATED(pot_in%cval_lpot)) THEN
3299 ALLOCATE (pot_out%cval_lpot(lbound(pot_in%cval_lpot, 1):ubound(pot_in%cval_lpot, 1), &
3300 lbound(pot_in%cval_lpot, 2):ubound(pot_in%cval_lpot, 2)))
3301 pot_out%cval_lpot(:, :) = pot_in%cval_lpot(:, :)
3302 END IF
3303
3304 END SUBROUTINE copy_gth_potential
3305
3306! **************************************************************************************************
3307!> \brief Copy a sgp_potential_type to a new, unallocated variable
3308!> \param pot_in the input potential to copy
3309!> \param pot_out the newly copied and allocated potential
3310!> \par History
3311!> - Creation (12.2019, A. Bussy)
3312! **************************************************************************************************
3313 SUBROUTINE copy_sgp_potential(pot_in, pot_out)
3314
3315 TYPE(sgp_potential_type), INTENT(IN) :: pot_in
3316 TYPE(sgp_potential_type), INTENT(INOUT), POINTER :: pot_out
3317
3318 CALL allocate_sgp_potential(pot_out)
3319
3320 pot_out%name = pot_in%name
3321 pot_out%aliases = pot_in%aliases
3322 pot_out%z = pot_in%z
3323 pot_out%zeff = pot_in%zeff
3324 pot_out%zeff_correction = pot_in%zeff_correction
3325 pot_out%alpha_core_charge = pot_in%alpha_core_charge
3326 pot_out%ccore_charge = pot_in%ccore_charge
3327 pot_out%core_charge_radius = pot_in%core_charge_radius
3328 pot_out%ppl_radius = pot_in%ppl_radius
3329 pot_out%ppnl_radius = pot_in%ppnl_radius
3330 pot_out%ecp_local = pot_in%ecp_local
3331 pot_out%n_local = pot_in%n_local
3332 pot_out%nloc = pot_in%nloc
3333 pot_out%nrloc = pot_in%nrloc
3334 pot_out%aloc = pot_in%aloc
3335 pot_out%bloc = pot_in%bloc
3336 pot_out%ecp_semi_local = pot_in%ecp_semi_local
3337 pot_out%sl_lmax = pot_in%sl_lmax
3338 pot_out%npot = pot_in%npot
3339 pot_out%nrpot = pot_in%nrpot
3340 pot_out%apot = pot_in%apot
3341 pot_out%bpot = pot_in%bpot
3342 pot_out%n_nonlocal = pot_in%n_nonlocal
3343 pot_out%nppnl = pot_in%nppnl
3344 pot_out%lmax = pot_in%lmax
3345 pot_out%is_nonlocal = pot_in%is_nonlocal
3346 pot_out%has_nlcc = pot_in%has_nlcc
3347 pot_out%n_nlcc = pot_in%n_nlcc
3348
3349 IF (ASSOCIATED(pot_in%elec_conf)) THEN
3350 ALLOCATE (pot_out%elec_conf(lbound(pot_in%elec_conf, 1):ubound(pot_in%elec_conf, 1)))
3351 pot_out%elec_conf(:) = pot_in%elec_conf(:)
3352 END IF
3353 IF (ASSOCIATED(pot_in%a_local)) THEN
3354 ALLOCATE (pot_out%a_local(lbound(pot_in%a_local, 1):ubound(pot_in%a_local, 1)))
3355 pot_out%a_local(:) = pot_in%a_local(:)
3356 END IF
3357 IF (ASSOCIATED(pot_in%c_local)) THEN
3358 ALLOCATE (pot_out%c_local(lbound(pot_in%c_local, 1):ubound(pot_in%c_local, 1)))
3359 pot_out%c_local(:) = pot_in%c_local(:)
3360 END IF
3361 IF (ASSOCIATED(pot_in%a_nonlocal)) THEN
3362 ALLOCATE (pot_out%a_nonlocal(lbound(pot_in%a_nonlocal, 1):ubound(pot_in%a_nonlocal, 1)))
3363 pot_out%a_nonlocal(:) = pot_in%a_nonlocal(:)
3364 END IF
3365 IF (ASSOCIATED(pot_in%h_nonlocal)) THEN
3366 ALLOCATE (pot_out%h_nonlocal(lbound(pot_in%h_nonlocal, 1):ubound(pot_in%h_nonlocal, 1), &
3367 lbound(pot_in%h_nonlocal, 2):ubound(pot_in%h_nonlocal, 2)))
3368 pot_out%h_nonlocal(:, :) = pot_in%h_nonlocal(:, :)
3369 END IF
3370 IF (ASSOCIATED(pot_in%c_nonlocal)) THEN
3371 ALLOCATE (pot_out%c_nonlocal(lbound(pot_in%c_nonlocal, 1):ubound(pot_in%c_nonlocal, 1), &
3372 lbound(pot_in%c_nonlocal, 2):ubound(pot_in%c_nonlocal, 2), &
3373 lbound(pot_in%c_nonlocal, 3):ubound(pot_in%c_nonlocal, 3)))
3374 pot_out%c_nonlocal(:, :, :) = pot_in%c_nonlocal(:, :, :)
3375 END IF
3376 IF (ASSOCIATED(pot_in%cprj_ppnl)) THEN
3377 ALLOCATE (pot_out%cprj_ppnl(lbound(pot_in%cprj_ppnl, 1):ubound(pot_in%cprj_ppnl, 1), &
3378 lbound(pot_in%cprj_ppnl, 2):ubound(pot_in%cprj_ppnl, 2)))
3379 pot_out%cprj_ppnl(:, :) = pot_in%cprj_ppnl(:, :)
3380 END IF
3381 IF (ASSOCIATED(pot_in%vprj_ppnl)) THEN
3382 ALLOCATE (pot_out%vprj_ppnl(lbound(pot_in%vprj_ppnl, 1):ubound(pot_in%vprj_ppnl, 1)))
3383 pot_out%vprj_ppnl(:) = pot_in%vprj_ppnl(:)
3384 END IF
3385 IF (ASSOCIATED(pot_in%a_nlcc)) THEN
3386 ALLOCATE (pot_out%a_nlcc(lbound(pot_in%a_nlcc, 1):ubound(pot_in%a_nlcc, 1)))
3387 pot_out%a_nlcc(:) = pot_in%a_nlcc(:)
3388 END IF
3389 IF (ASSOCIATED(pot_in%c_nlcc)) THEN
3390 ALLOCATE (pot_out%c_nlcc(lbound(pot_in%c_nlcc, 1):ubound(pot_in%c_nlcc, 1)))
3391 pot_out%c_nlcc(:) = pot_in%c_nlcc(:)
3392 END IF
3393
3394 END SUBROUTINE copy_sgp_potential
3395
3396END 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:316
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:301
external_potential_types::write_potential
Definition external_potential_types.F:309
memory_utilities::reallocate
Definition memory_utilities.F:27
ao_util
All kind of helpful little routines.
Definition ao_util.F:14
ao_util::exp_radius
real(kind=dp) function, public exp_radius(l, alpha, threshold, prefactor, epsabs, epsrel, rlow)
The radius of a primitive Gaussian function for a given threshold is calculated. g(r) = prefactor*r**...
Definition ao_util.F:96
bibliography
collects all references to literature in CP2K as new algorithms / method are included from literature...
Definition bibliography.F:21
bibliography::goedecker1996
integer, save, public goedecker1996
Definition bibliography.F:36
bibliography::hartwigsen1998
integer, save, public hartwigsen1998
Definition bibliography.F:36
bibliography::krack2000
integer, save, public krack2000
Definition bibliography.F:36
bibliography::krack2005
integer, save, public krack2005
Definition bibliography.F:36
cp_linked_list_input
Definition cp_linked_list_input.F:9
cp_linked_list_input::cp_sll_val_next
logical function, public cp_sll_val_next(iterator, el_att)
returns true if the actual element is valid (i.e. iterator ont at end) moves the iterator to the next...
Definition cp_linked_list_input.F:1475
cp_parser_methods
Utility routines to read data from files. Kept as close as possible to the old parser because.
Definition cp_parser_methods.F:20
cp_parser_methods::parser_get_next_line
subroutine, public parser_get_next_line(parser, nline, at_end)
Read the next input line and broadcast the input information. Skip (nline-1) lines and skip also all ...
Definition cp_parser_methods.F:421
cp_parser_methods::parser_test_next_token
character(len=3) function, public parser_test_next_token(parser, string_length)
Test next input object.
Definition cp_parser_methods.F:692
cp_parser_methods::parser_search_string
subroutine, public parser_search_string(parser, string, ignore_case, found, line, begin_line, search_from_begin_of_file)
Search a string pattern in a file defined by its logical unit number "unit". A case sensitive search ...
Definition cp_parser_methods.F:787
cp_parser_types
Utility routines to read data from files. Kept as close as possible to the old parser because.
Definition cp_parser_types.F:21
cp_parser_types::parser_release
subroutine, public parser_release(parser)
releases the parser
Definition cp_parser_types.F:109
cp_parser_types::parser_create
subroutine, public parser_create(parser, file_name, unit_nr, para_env, end_section_label, separator_chars, comment_char, continuation_char, quote_char, section_char, parse_white_lines, initial_variables, apply_preprocessing)
Start a parser run. Initial variables allow to @SET stuff before opening the file.
Definition cp_parser_types.F:147
external_potential_types
Definition of the atomic potential types.
Definition external_potential_types.F:14
external_potential_types::set_default_all_potential
subroutine, public set_default_all_potential(potential, z, zeff_correction)
...
Definition external_potential_types.F:2562
input_section_types
objects that represent the structure of input sections and the data contained in an input section
Definition input_section_types.F:15
input_section_types::section_vals_val_set
subroutine, public section_vals_val_set(section_vals, keyword_name, i_rep_section, i_rep_val, val, l_val, i_val, r_val, c_val, l_vals_ptr, i_vals_ptr, r_vals_ptr, c_vals_ptr)
sets the requested value
Definition input_section_types.F:1233
input_section_types::section_vals_list_get
subroutine, public section_vals_list_get(section_vals, keyword_name, i_rep_section, list)
returns the requested list
Definition input_section_types.F:1164
input_section_types::section_vals_get
subroutine, public section_vals_get(section_vals, ref_count, n_repetition, n_subs_vals_rep, section, explicit)
returns various attributes about the section_vals
Definition input_section_types.F:708
input_val_types
a wrapper for basic fortran types.
Definition input_val_types.F:14
input_val_types::val_get
subroutine, public val_get(val, has_l, has_i, has_r, has_lc, has_c, l_val, l_vals, i_val, i_vals, r_val, r_vals, c_val, c_vals, len_c, type_of_var, enum)
returns the stored values
Definition input_val_types.F:334
kinds
Defines the basic variable types.
Definition kinds.F:23
kinds::dp
integer, parameter, public dp
Definition kinds.F:34
kinds::default_string_length
integer, parameter, public default_string_length
Definition kinds.F:57
kinds::default_path_length
integer, parameter, public default_path_length
Definition kinds.F:58
list
An array-based list which grows on demand. When the internal array is full, a new array of twice the ...
Definition list.F:24
mathconstants
Definition of mathematical constants and functions.
Definition mathconstants.F:16
mathconstants::pi
real(kind=dp), parameter, public pi
Definition mathconstants.F:110
mathconstants::dfac
real(kind=dp), dimension(-1:2 *maxfac+1), parameter, public dfac
Definition mathconstants.F:61
mathconstants::rootpi
real(kind=dp), parameter, public rootpi
Definition mathconstants.F:114
mathconstants::fac
real(kind=dp), dimension(0:maxfac), parameter, public fac
Definition mathconstants.F:37
mathlib
Collection of simple mathematical functions and subroutines.
Definition mathlib.F:15
mathlib::symmetrize_matrix
subroutine, public symmetrize_matrix(a, option)
Symmetrize the matrix a.
Definition mathlib.F:1206
memory_utilities
Utility routines for the memory handling.
Definition memory_utilities.F:14
message_passing
Interface to the message passing library MPI.
Definition message_passing.F:27
orbital_pointers
Provides Cartesian and spherical orbital pointers and indices.
Definition orbital_pointers.F:15
orbital_pointers::init_orbital_pointers
subroutine, public init_orbital_pointers(maxl)
Initialize or update the orbital pointers.
Definition orbital_pointers.F:253
orbital_pointers::co
integer, dimension(:, :, :), allocatable, public co
Definition orbital_pointers.F:45
orbital_pointers::nco
integer, dimension(:), allocatable, public nco
Definition orbital_pointers.F:42
orbital_pointers::ncoset
integer, dimension(:), allocatable, public ncoset
Definition orbital_pointers.F:42
orbital_pointers::coset
integer, dimension(:, :, :), allocatable, public coset
Definition orbital_pointers.F:45
orbital_pointers::nso
integer, dimension(:), allocatable, public nso
Definition orbital_pointers.F:42
orbital_transformation_matrices
Calculation of the spherical harmonics and the corresponding orbital transformation matrices.
Definition orbital_transformation_matrices.F:17
orbital_transformation_matrices::orbtramat
type(orbtramat_type), dimension(:), pointer, public orbtramat
Definition orbital_transformation_matrices.F:47
periodic_table
Periodic Table related data definitions.
Definition periodic_table.F:28
periodic_table::ptable
type(atom), dimension(0:nelem), public ptable
Definition periodic_table.F:65
string_utilities
Utilities for string manipulations.
Definition string_utilities.F:16
string_utilities::newline
character(len=1), parameter, public newline
Definition string_utilities.F:29
string_utilities::remove_word
subroutine, public remove_word(string)
remove a word from a string (words are separated by white spaces)
Definition string_utilities.F:3275
string_utilities::uppercase
elemental subroutine, public uppercase(string)
Convert all lower case characters in a string to upper case.
Definition string_utilities.F:3362
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:767