-
Notifications
You must be signed in to change notification settings - Fork 0
/
Copy pathatom_upf.F
885 lines (813 loc) · 35.2 KB
/
atom_upf.F
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133
134
135
136
137
138
139
140
141
142
143
144
145
146
147
148
149
150
151
152
153
154
155
156
157
158
159
160
161
162
163
164
165
166
167
168
169
170
171
172
173
174
175
176
177
178
179
180
181
182
183
184
185
186
187
188
189
190
191
192
193
194
195
196
197
198
199
200
201
202
203
204
205
206
207
208
209
210
211
212
213
214
215
216
217
218
219
220
221
222
223
224
225
226
227
228
229
230
231
232
233
234
235
236
237
238
239
240
241
242
243
244
245
246
247
248
249
250
251
252
253
254
255
256
257
258
259
260
261
262
263
264
265
266
267
268
269
270
271
272
273
274
275
276
277
278
279
280
281
282
283
284
285
286
287
288
289
290
291
292
293
294
295
296
297
298
299
300
301
302
303
304
305
306
307
308
309
310
311
312
313
314
315
316
317
318
319
320
321
322
323
324
325
326
327
328
329
330
331
332
333
334
335
336
337
338
339
340
341
342
343
344
345
346
347
348
349
350
351
352
353
354
355
356
357
358
359
360
361
362
363
364
365
366
367
368
369
370
371
372
373
374
375
376
377
378
379
380
381
382
383
384
385
386
387
388
389
390
391
392
393
394
395
396
397
398
399
400
401
402
403
404
405
406
407
408
409
410
411
412
413
414
415
416
417
418
419
420
421
422
423
424
425
426
427
428
429
430
431
432
433
434
435
436
437
438
439
440
441
442
443
444
445
446
447
448
449
450
451
452
453
454
455
456
457
458
459
460
461
462
463
464
465
466
467
468
469
470
471
472
473
474
475
476
477
478
479
480
481
482
483
484
485
486
487
488
489
490
491
492
493
494
495
496
497
498
499
500
501
502
503
504
505
506
507
508
509
510
511
512
513
514
515
516
517
518
519
520
521
522
523
524
525
526
527
528
529
530
531
532
533
534
535
536
537
538
539
540
541
542
543
544
545
546
547
548
549
550
551
552
553
554
555
556
557
558
559
560
561
562
563
564
565
566
567
568
569
570
571
572
573
574
575
576
577
578
579
580
581
582
583
584
585
586
587
588
589
590
591
592
593
594
595
596
597
598
599
600
601
602
603
604
605
606
607
608
609
610
611
612
613
614
615
616
617
618
619
620
621
622
623
624
625
626
627
628
629
630
631
632
633
634
635
636
637
638
639
640
641
642
643
644
645
646
647
648
649
650
651
652
653
654
655
656
657
658
659
660
661
662
663
664
665
666
667
668
669
670
671
672
673
674
675
676
677
678
679
680
681
682
683
684
685
686
687
688
689
690
691
692
693
694
695
696
697
698
699
700
701
702
703
704
705
706
707
708
709
710
711
712
713
714
715
716
717
718
719
720
721
722
723
724
725
726
727
728
729
730
731
732
733
734
735
736
737
738
739
740
741
742
743
744
745
746
747
748
749
750
751
752
753
754
755
756
757
758
759
760
761
762
763
764
765
766
767
768
769
770
771
772
773
774
775
776
777
778
779
780
781
782
783
784
785
786
787
788
789
790
791
792
793
794
795
796
797
798
799
800
801
802
803
804
805
806
807
808
809
810
811
812
813
814
815
816
817
818
819
820
821
822
823
824
825
826
827
828
829
830
831
832
833
834
835
836
837
838
839
840
841
842
843
844
845
846
847
848
849
850
851
852
853
854
855
856
857
858
859
860
861
862
863
864
865
866
867
868
869
870
871
872
873
874
875
876
877
878
879
880
881
882
883
884
885
!--------------------------------------------------------------------------------------------------!
! CP2K: A general program to perform molecular dynamics simulations !
! Copyright (C) 2000 - 2019 CP2K developers group !
!--------------------------------------------------------------------------------------------------!
! **************************************************************************************************
!> \brief Routines that process Quantum Espresso UPF files.
!> \par History
!> * 07.2018 CP2K-SIRIUS interface [Juerg Hutter]
!> * 02.2016 created [Juerg Hutter]
! **************************************************************************************************
MODULE atom_upf
USE cp_parser_methods, ONLY: parser_get_next_line,&
parser_get_object,&
parser_test_next_token
USE cp_parser_types, ONLY: cp_parser_type,&
parser_create,&
parser_release
USE kinds, ONLY: default_string_length,&
dp
USE periodic_table, ONLY: get_ptable_info,&
ptable
#include "./base/base_uses.f90"
IMPLICIT NONE
! use same value as in atom_types!
INTEGER, PARAMETER :: lmat = 3
TYPE atom_upfpot_type
CHARACTER(LEN=2) :: symbol
CHARACTER(LEN=default_string_length) :: pname = ""
INTEGER, DIMENSION(0:lmat) :: econf = 0
REAL(dp) :: zion
CHARACTER(LEN=default_string_length) :: version
CHARACTER(LEN=default_string_length) :: filename = ""
! <INFO>
INTEGER :: maxinfo = 100
CHARACTER(LEN=default_string_length), DIMENSION(100) &
:: info
! <HEADER>
CHARACTER(LEN=default_string_length) :: generated
CHARACTER(LEN=default_string_length) :: author
CHARACTER(LEN=default_string_length) :: date
CHARACTER(LEN=default_string_length) :: comment
CHARACTER(LEN=4) :: pseudo_type
CHARACTER(LEN=15) :: relativistic
CHARACTER(LEN=default_string_length) :: functional
LOGICAL :: is_ultrasoft = .FALSE.
LOGICAL :: is_paw = .FALSE.
LOGICAL :: is_coulomb = .FALSE.
LOGICAL :: has_so = .FALSE.
LOGICAL :: has_wfc = .FALSE.
LOGICAL :: has_gipaw = .FALSE.
LOGICAL :: paw_as_gipaw = .FALSE.
LOGICAL :: core_correction = .FALSE.
REAL(dp) :: total_psenergy
REAL(dp) :: wfc_cutoff
REAL(dp) :: rho_cutoff
INTEGER :: l_max = -100
INTEGER :: l_max_rho
INTEGER :: l_local
INTEGER :: mesh_size
INTEGER :: number_of_wfc
INTEGER :: number_of_proj
! <MESH>
REAL(dp) :: dx
REAL(dp) :: xmin
REAL(dp) :: rmax
REAL(dp) :: zmesh
REAL(dp), DIMENSION(:), ALLOCATABLE :: r, rab
! <NLCC>
REAL(dp), DIMENSION(:), ALLOCATABLE :: rho_nlcc
! <LOCAL>
REAL(dp), DIMENSION(:), ALLOCATABLE :: vlocal
! <NONLOCAL>
REAL(dp), DIMENSION(:, :), ALLOCATABLE :: dion
REAL(dp), DIMENSION(:, :), ALLOCATABLE :: beta
INTEGER, DIMENSION(:), ALLOCATABLE :: lbeta
! <SEMILOCAL>
REAL(dp), DIMENSION(:, :), ALLOCATABLE :: vsemi
END TYPE atom_upfpot_type
PRIVATE
PUBLIC :: atom_read_upf, atom_upfpot_type, atom_release_upf
CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'atom_upf'
! **************************************************************************************************
CONTAINS
! **************************************************************************************************
!> \brief ...
!> \param pot ...
!> \param upf_filename ...
!> \param read_header ...
! **************************************************************************************************
SUBROUTINE atom_read_upf(pot, upf_filename, read_header)
TYPE(atom_upfpot_type) :: pot
CHARACTER(len=*), INTENT(IN) :: upf_filename
LOGICAL, INTENT(IN), OPTIONAL :: read_header
CHARACTER(LEN=2) :: symbol
INTEGER :: l, ncore, nel
LOGICAL :: readall
IF (PRESENT(read_header)) THEN
readall = .NOT. read_header
ELSE
readall = .TRUE.
END IF
! filename
pot%filename = ADJUSTL(TRIM(upf_filename))
! Ignore json potentials as SIRIUS will parse those on its own.
l = LEN_TRIM(pot%filename)
IF (pot%filename(l-4:l) == '.json') RETURN
CALL atom_read_upf_v2(pot, upf_filename, readall)
! set up econf
IF (SUM(pot%econf) == 0) THEN
symbol = ADJUSTL(TRIM(pot%symbol))
CALL get_ptable_info(symbol, number=ncore)
pot%econf(0:3) = ptable(ncore)%e_conv(0:3)
nel = NINT(ncore-pot%zion)
SELECT CASE (nel)
CASE DEFAULT
CPABORT("Unknown Core State")
CASE (0)
! no core electron
CASE (2)
pot%econf(0:3) = pot%econf(0:3)-ptable(2)%e_conv(0:3)
CASE (10)
pot%econf(0:3) = pot%econf(0:3)-ptable(10)%e_conv(0:3)
CASE (18)
pot%econf(0:3) = pot%econf(0:3)-ptable(18)%e_conv(0:3)
CASE (28)
pot%econf(0:3) = pot%econf(0:3)-ptable(18)%e_conv(0:3)
pot%econf(2) = pot%econf(2)-10
CASE (36)
pot%econf(0:3) = pot%econf(0:3)-ptable(36)%e_conv(0:3)
CASE (46)
pot%econf(0:3) = pot%econf(0:3)-ptable(36)%e_conv(0:3)
pot%econf(2) = pot%econf(2)-10
CASE (54)
pot%econf(0:3) = pot%econf(0:3)-ptable(54)%e_conv(0:3)
CASE (60)
pot%econf(0:3) = pot%econf(0:3)-ptable(36)%e_conv(0:3)
pot%econf(2) = pot%econf(2)-10
pot%econf(3) = pot%econf(3)-14
CASE (68)
pot%econf(0:3) = pot%econf(0:3)-ptable(54)%e_conv(0:3)
pot%econf(3) = pot%econf(3)-14
CASE (78)
pot%econf(0:3) = pot%econf(0:3)-ptable(54)%e_conv(0:3)
pot%econf(2) = pot%econf(2)-10
pot%econf(3) = pot%econf(3)-14
END SELECT
!
CPASSERT(ALL(pot%econf >= 0))
END IF
! name
IF (pot%pname == "") THEN
pot%pname = ADJUSTL(TRIM(pot%symbol))
END IF
END SUBROUTINE atom_read_upf
! **************************************************************************************************
!> \brief ...
!> \param pot ...
!> \param upf_filename ...
!> \param readall ...
! **************************************************************************************************
SUBROUTINE atom_read_upf_v2(pot, upf_filename, readall)
TYPE(atom_upfpot_type) :: pot
CHARACTER(len=*), INTENT(IN) :: upf_filename
LOGICAL, INTENT(IN) :: readall
CHARACTER(LEN=default_string_length) :: nametag
INTEGER :: ib, ntag
LOGICAL :: at_end
TYPE(cp_parser_type), POINTER :: parser
ntag = 0
NULLIFY (parser)
CALL parser_create(parser, upf_filename)
DO
at_end = .FALSE.
CALL parser_get_next_line(parser, 1, at_end)
IF (at_end) EXIT
CALL parser_get_object(parser, nametag, lower_to_upper=.TRUE.)
IF (nametag(1:1) /= "<") CYCLE
IF (ntag == 0) THEN
! we are looking for UPF tag
IF (nametag(2:4) == "UPF") THEN
CALL parser_get_object(parser, nametag, lower_to_upper=.TRUE.)
! read UPF file version
CALL parser_get_object(parser, nametag, lower_to_upper=.TRUE.)
pot%version = TRIM(nametag)
CPASSERT(nametag(1:5) == "2.0.1")
CALL parser_get_object(parser, nametag, lower_to_upper=.TRUE.)
CPASSERT(nametag(1:1) == ">")
ntag = 1
ENDIF
ELSE IF (ntag == 1) THEN
! we are looking for 1st level tags
IF (nametag(2:8) == "PP_INFO") THEN
CPASSERT(nametag(9:9) == ">")
CALL upf_info_section(parser, pot)
ELSEIF (nametag(2:10) == "PP_HEADER") THEN
IF (.NOT. (nametag(11:11) == ">")) THEN
CALL upf_header_option(parser, pot)
END IF
ELSEIF (nametag(2:8) == "PP_MESH") THEN
IF (.NOT. (nametag(9:9) == ">")) THEN
CALL upf_mesh_option(parser, pot)
END IF
CALL upf_mesh_section(parser, pot)
ELSEIF (nametag(2:8) == "PP_NLCC") THEN
IF (nametag(9:9) == ">") THEN
CALL upf_nlcc_section(parser, pot, .FALSE.)
ELSE
CALL upf_nlcc_section(parser, pot, .TRUE.)
END IF
ELSEIF (nametag(2:9) == "PP_LOCAL") THEN
IF (nametag(10:10) == ">") THEN
CALL upf_local_section(parser, pot, .FALSE.)
ELSE
CALL upf_local_section(parser, pot, .TRUE.)
END IF
ELSEIF (nametag(2:12) == "PP_NONLOCAL") THEN
CPASSERT(nametag(13:13) == ">")
CALL upf_nonlocal_section(parser, pot)
ELSEIF (nametag(2:13) == "PP_SEMILOCAL") THEN
CALL upf_semilocal_section(parser, pot)
ELSEIF (nametag(2:9) == "PP_PSWFC") THEN
! skip section for now
ELSEIF (nametag(2:11) == "PP_RHOATOM") THEN
! skip section for now
ELSEIF (nametag(2:7) == "PP_PAW") THEN
! skip section for now
ELSEIF (nametag(2:6) == "/UPF>") THEN
EXIT
ENDIF
END IF
END DO
CALL parser_release(parser)
CPASSERT(ntag > 0)
! rescale projectors
IF (ALLOCATED(pot%beta)) THEN
DO ib = 1, pot%number_of_proj
IF (pot%r(1) == 0.0_dp) THEN
pot%beta(2:, ib) = pot%beta(2:, ib)/pot%r(2:)
ELSE
pot%beta(:, ib) = pot%beta(:, ib)/pot%r(:)
END IF
END DO
END IF
! test for not supported options
IF (readall) THEN
IF (pot%is_ultrasoft) THEN
CPABORT("UPF ultrasoft pseudopotential not implemented")
END IF
IF (pot%is_paw) THEN
CPABORT("UPF PAW potential not implemented")
END IF
END IF
END SUBROUTINE atom_read_upf_v2
! **************************************************************************************************
!> \brief ...
!> \param parser ...
!> \param pot ...
! **************************************************************************************************
SUBROUTINE upf_info_section(parser, pot)
TYPE(cp_parser_type), POINTER :: parser
TYPE(atom_upfpot_type) :: pot
CHARACTER(LEN=default_string_length) :: line, string
INTEGER :: icount, iline
LOGICAL :: at_end
icount = 0
DO
CALL parser_get_next_line(parser, 1, at_end)
CPASSERT(.NOT. at_end)
iline = parser%buffer%present_line_number
line = TRIM(parser%buffer%input_lines(iline))
CALL parser_get_object(parser, string)
IF (string(1:10) == "</PP_INFO>") EXIT
icount = icount+1
IF (icount > pot%maxinfo) CYCLE
pot%info(icount) = line
END DO
pot%maxinfo = icount
END SUBROUTINE upf_info_section
! **************************************************************************************************
!> \brief ...
!> \param parser ...
!> \param pot ...
! **************************************************************************************************
SUBROUTINE upf_header_option(parser, pot)
TYPE(cp_parser_type), POINTER :: parser
TYPE(atom_upfpot_type) :: pot
CHARACTER(LEN=default_string_length) :: string
LOGICAL :: at_end
DO
IF (parser_test_next_token(parser) == "EOL") THEN
CALL parser_get_next_line(parser, 1, at_end)
CPASSERT(.NOT. at_end)
END IF
CALL parser_get_object(parser, string, lower_to_upper=.TRUE.)
IF (string == "/>") EXIT
SELECT CASE (string)
CASE ("GENERATED")
CALL parser_get_object(parser, pot%generated)
CASE ("AUTHOR")
CALL parser_get_object(parser, pot%author)
CASE ("DATE")
CALL parser_get_object(parser, pot%date)
CASE ("COMMENT")
CALL parser_get_object(parser, pot%comment)
CASE ("ELEMENT")
CALL parser_get_object(parser, pot%symbol)
CPASSERT(2 <= LEN(pot%symbol))
CASE ("PSEUDO_TYPE")
CALL parser_get_object(parser, pot%pseudo_type)
CASE ("RELATIVISTIC")
CALL parser_get_object(parser, pot%relativistic)
CASE ("IS_ULTRASOFT")
CALL parser_get_object(parser, pot%is_ultrasoft)
CASE ("IS_PAW")
CALL parser_get_object(parser, pot%is_paw)
CASE ("IS_COULOMB")
CALL parser_get_object(parser, pot%is_coulomb)
CASE ("HAS_SO")
CALL parser_get_object(parser, pot%has_so)
CASE ("HAS_WFC")
CALL parser_get_object(parser, pot%has_wfc)
CASE ("HAS_GIPAW")
CALL parser_get_object(parser, pot%has_gipaw)
CASE ("PAW_AS_GIPAW")
CALL parser_get_object(parser, pot%paw_as_gipaw)
CASE ("CORE_CORRECTION")
CALL parser_get_object(parser, pot%core_correction)
CASE ("FUNCTIONAL")
CALL parser_get_object(parser, pot%functional)
CASE ("Z_VALENCE")
CALL parser_get_object(parser, pot%zion)
CASE ("TOTAL_PSENERGY")
CALL parser_get_object(parser, pot%total_psenergy)
CASE ("WFC_CUTOFF")
CALL parser_get_object(parser, pot%wfc_cutoff)
CASE ("RHO_CUTOFF")
CALL parser_get_object(parser, pot%rho_cutoff)
CASE ("L_MAX")
CALL parser_get_object(parser, pot%l_max)
CASE ("L_MAX_RHO")
CALL parser_get_object(parser, pot%l_max_rho)
CASE ("L_LOCAL")
CALL parser_get_object(parser, pot%l_local)
CASE ("MESH_SIZE")
CALL parser_get_object(parser, pot%mesh_size)
CASE ("NUMBER_OF_WFC")
CALL parser_get_object(parser, pot%number_of_wfc)
CASE ("NUMBER_OF_PROJ")
CALL parser_get_object(parser, pot%number_of_proj)
CASE DEFAULT
CPWARN(string)
CALL cp_abort(__LOCATION__, "Error while parsing UPF header: "// &
"Adjust format of delimiters ... only double quotes are admissible.")
END SELECT
END DO
END SUBROUTINE upf_header_option
! **************************************************************************************************
!> \brief ...
!> \param parser ...
!> \param pot ...
! **************************************************************************************************
SUBROUTINE upf_mesh_option(parser, pot)
TYPE(cp_parser_type), POINTER :: parser
TYPE(atom_upfpot_type) :: pot
CHARACTER(LEN=default_string_length) :: string
INTEGER :: jj
LOGICAL :: at_end
DO
IF (parser_test_next_token(parser) == "EOL") THEN
CALL parser_get_next_line(parser, 1, at_end)
CPASSERT(.NOT. at_end)
END IF
CALL parser_get_object(parser, string, lower_to_upper=.TRUE.)
IF (string == ">") EXIT
SELECT CASE (string)
CASE ("DX")
CALL parser_get_object(parser, pot%dx)
CASE ("XMIN")
CALL parser_get_object(parser, pot%xmin)
CASE ("RMAX")
CALL parser_get_object(parser, pot%rmax)
CASE ("MESH")
CALL parser_get_object(parser, jj)
CPASSERT(pot%mesh_size == jj)
CASE ("ZMESH")
CALL parser_get_object(parser, pot%zmesh)
CASE DEFAULT
CPABORT("Unknown UPF PP_MESH option <"//TRIM(string)//"> found")
END SELECT
END DO
END SUBROUTINE upf_mesh_option
! **************************************************************************************************
!> \brief ...
!> \param parser ...
!> \param pot ...
! **************************************************************************************************
SUBROUTINE upf_mesh_section(parser, pot)
TYPE(cp_parser_type), POINTER :: parser
TYPE(atom_upfpot_type) :: pot
CHARACTER(LEN=default_string_length) :: line, string, string2
INTEGER :: icount, m, mc, ms
LOGICAL :: at_end
DO
CALL parser_get_next_line(parser, 1, at_end)
CPASSERT(.NOT. at_end)
CALL parser_get_object(parser, string, lower_to_upper=.TRUE.)
SELECT CASE (string)
CASE ("<PP_R")
m = pot%mesh_size
ms = pot%mesh_size
mc = 1
IF (string(6:6) /= ">") THEN
! options
DO
IF (parser_test_next_token(parser) == "EOL") THEN
CALL parser_get_next_line(parser, 1, at_end)
CPASSERT(.NOT. at_end)
END IF
CALL parser_get_object(parser, string2, lower_to_upper=.TRUE.)
IF (string2 == ">") EXIT
SELECT CASE (string2)
CASE ("TYPE")
CALL parser_get_object(parser, line, lower_to_upper=.TRUE.)
CPASSERT(line == "REAL")
CASE ("SIZE")
CALL parser_get_object(parser, ms)
CPASSERT(ms <= m)
CASE ("COLUMNS")
CALL parser_get_object(parser, mc)
CASE DEFAULT
CPABORT("Unknown UPF PP_R option <"//TRIM(string2)//"> found")
END SELECT
END DO
END IF
ALLOCATE (pot%r(m))
pot%r = 0.0_dp
icount = 1
DO
IF (parser_test_next_token(parser) == "EOL") THEN
CALL parser_get_next_line(parser, 1, at_end)
CPASSERT(.NOT. at_end)
ELSE IF (parser_test_next_token(parser) == "FLT") THEN
CALL parser_get_object(parser, pot%r(icount))
icount = icount+1
END IF
IF (icount > ms) EXIT
END DO
CASE ("<PP_RAB")
IF (string(6:6) /= ">") THEN
! options
DO
IF (parser_test_next_token(parser) == "EOL") THEN
CALL parser_get_next_line(parser, 1, at_end)
CPASSERT(.NOT. at_end)
END IF
CALL parser_get_object(parser, string2, lower_to_upper=.TRUE.)
IF (string2 == ">") EXIT
SELECT CASE (string2)
CASE ("TYPE")
CALL parser_get_object(parser, line, lower_to_upper=.TRUE.)
CPASSERT(line == "REAL")
CASE ("SIZE")
CALL parser_get_object(parser, ms)
CPASSERT(ms <= m)
CASE ("COLUMNS")
CALL parser_get_object(parser, mc)
CASE DEFAULT
CPABORT("Unknown UPF PP_RAB option <"//TRIM(string2)//"> found")
END SELECT
END DO
END IF
ALLOCATE (pot%rab(m))
pot%rab = 0.0_dp
icount = 1
DO
IF (parser_test_next_token(parser) == "EOL") THEN
CALL parser_get_next_line(parser, 1, at_end)
CPASSERT(.NOT. at_end)
ELSE IF (parser_test_next_token(parser) == "FLT") THEN
CALL parser_get_object(parser, pot%rab(icount))
icount = icount+1
END IF
IF (icount > ms) EXIT
END DO
CASE ("</PP_MESH>")
EXIT
CASE DEFAULT
!
END SELECT
END DO
END SUBROUTINE upf_mesh_section
! **************************************************************************************************
!> \brief ...
!> \param parser ...
!> \param pot ...
!> \param options ...
! **************************************************************************************************
SUBROUTINE upf_nlcc_section(parser, pot, options)
TYPE(cp_parser_type), POINTER :: parser
TYPE(atom_upfpot_type) :: pot
LOGICAL, INTENT(IN) :: options
CHARACTER(LEN=default_string_length) :: line, string
INTEGER :: icount, m, mc, ms
LOGICAL :: at_end
m = pot%mesh_size
ms = m
mc = 1
IF (options) THEN
DO
IF (parser_test_next_token(parser) == "EOL") THEN
CALL parser_get_next_line(parser, 1, at_end)
CPASSERT(.NOT. at_end)
END IF
CALL parser_get_object(parser, string, lower_to_upper=.TRUE.)
IF (string == ">") EXIT
SELECT CASE (string)
CASE ("TYPE")
CALL parser_get_object(parser, line, lower_to_upper=.TRUE.)
CPASSERT(line == "REAL")
CASE ("SIZE")
CALL parser_get_object(parser, ms)
CPASSERT(ms <= m)
CASE ("COLUMNS")
CALL parser_get_object(parser, mc)
CASE DEFAULT
CPABORT("Unknown UPF PP_NLCC option <"//TRIM(string)//"> found")
END SELECT
END DO
END IF
ALLOCATE (pot%rho_nlcc(m))
pot%rho_nlcc = 0.0_dp
icount = 1
DO
IF (parser_test_next_token(parser) == "EOL") THEN
CALL parser_get_next_line(parser, 1, at_end)
CPASSERT(.NOT. at_end)
ELSE IF (parser_test_next_token(parser) == "FLT") THEN
CALL parser_get_object(parser, pot%rho_nlcc(icount))
icount = icount+1
END IF
IF (icount > ms) EXIT
END DO
CALL parser_get_next_line(parser, 1, at_end)
CPASSERT(.NOT. at_end)
CALL parser_get_object(parser, string, lower_to_upper=.TRUE.)
CPASSERT(string == "</PP_NLCC>")
END SUBROUTINE upf_nlcc_section
! **************************************************************************************************
!> \brief ...
!> \param parser ...
!> \param pot ...
!> \param options ...
! **************************************************************************************************
SUBROUTINE upf_local_section(parser, pot, options)
TYPE(cp_parser_type), POINTER :: parser
TYPE(atom_upfpot_type) :: pot
LOGICAL, INTENT(IN) :: options
CHARACTER(LEN=default_string_length) :: line, string
INTEGER :: icount, m, mc, ms
LOGICAL :: at_end
m = pot%mesh_size
ms = m
mc = 1
IF (options) THEN
DO
IF (parser_test_next_token(parser) == "EOL") THEN
CALL parser_get_next_line(parser, 1, at_end)
CPASSERT(.NOT. at_end)
END IF
CALL parser_get_object(parser, string, lower_to_upper=.TRUE.)
IF (string == ">") EXIT
SELECT CASE (string)
CASE ("TYPE")
CALL parser_get_object(parser, line, lower_to_upper=.TRUE.)
CPASSERT(line == "REAL")
CASE ("SIZE")
CALL parser_get_object(parser, ms)
CPASSERT(ms <= m)
CASE ("COLUMNS")
CALL parser_get_object(parser, mc)
CASE DEFAULT
CPABORT("Unknown UPF PP_LOCAL option <"//TRIM(string)//"> found")
END SELECT
END DO
END IF
ALLOCATE (pot%vlocal(m))
pot%vlocal = 0.0_dp
icount = 1
DO
IF (parser_test_next_token(parser) == "EOL") THEN
CALL parser_get_next_line(parser, 1, at_end)
CPASSERT(.NOT. at_end)
ELSE IF (parser_test_next_token(parser) == "FLT") THEN
CALL parser_get_object(parser, pot%vlocal(icount))
icount = icount+1
END IF
IF (icount > ms) EXIT
END DO
! Ry -> Hartree
pot%vlocal = 0.5_dp*pot%vlocal
CALL parser_get_next_line(parser, 1, at_end)
CPASSERT(.NOT. at_end)
CALL parser_get_object(parser, string, lower_to_upper=.TRUE.)
CPASSERT(string == "</PP_LOCAL>")
END SUBROUTINE upf_local_section
! **************************************************************************************************
!> \brief ...
!> \param parser ...
!> \param pot ...
! **************************************************************************************************
SUBROUTINE upf_nonlocal_section(parser, pot)
TYPE(cp_parser_type), POINTER :: parser
TYPE(atom_upfpot_type) :: pot
CHARACTER(LEN=default_string_length) :: line, string
INTEGER :: i1, i2, ibeta, icount, la, m, mc, ms, &
nbeta
LOGICAL :: at_end
m = pot%mesh_size
nbeta = pot%number_of_proj
ALLOCATE (pot%dion(nbeta, nbeta), pot%beta(m, nbeta), pot%lbeta(nbeta))
pot%dion = 0.0_dp
pot%beta = 0.0_dp
pot%lbeta = -1
ibeta = 0
DO
CALL parser_get_next_line(parser, 1, at_end)
CPASSERT(.NOT. at_end)
CALL parser_get_object(parser, string, lower_to_upper=.TRUE.)
IF (string(1:8) == "<PP_BETA") THEN
ms = m
ibeta = ibeta+1
i1 = ibeta
la = 0
CPASSERT(ibeta <= nbeta)
DO
IF (parser_test_next_token(parser) == "EOL") THEN
CALL parser_get_next_line(parser, 1, at_end)
CPASSERT(.NOT. at_end)
END IF
CALL parser_get_object(parser, string, lower_to_upper=.TRUE.)
IF (string == ">") EXIT
SELECT CASE (string)
CASE ("TYPE")
CALL parser_get_object(parser, line, lower_to_upper=.TRUE.)
CPASSERT(line == "REAL")
CASE ("SIZE")
CALL parser_get_object(parser, ms)
CPASSERT(ms <= m)
CASE ("COLUMNS")
CALL parser_get_object(parser, mc)
CASE ("INDEX")
CALL parser_get_object(parser, i1)
CPASSERT(i1 <= nbeta)
CASE ("ANGULAR_MOMENTUM")
CALL parser_get_object(parser, la)
CASE ("LABEL")
CALL parser_get_object(parser, line)
! not used currently
CASE ("CUTOFF_RADIUS_INDEX")
CALL parser_get_object(parser, line)
! not used currently
CASE ("CUTOFF_RADIUS")
CALL parser_get_object(parser, line)
! not used currently
CASE ("ULTRASOFT_CUTOFF_RADIUS")
CALL parser_get_object(parser, line)
! not used currently
CASE DEFAULT
CPABORT("Unknown UPF PP_BETA option <"//TRIM(string)//"> found")
END SELECT
END DO
pot%lbeta(i1) = la
icount = 1
DO
IF (parser_test_next_token(parser) == "EOL") THEN
CALL parser_get_next_line(parser, 1, at_end)
CPASSERT(.NOT. at_end)
ELSE IF (parser_test_next_token(parser) == "FLT") THEN
CALL parser_get_object(parser, pot%beta(icount, i1))
icount = icount+1
END IF
IF (icount > ms) EXIT
END DO
ELSE IF (string(1:7) == "<PP_DIJ") THEN
ms = nbeta*nbeta
DO
IF (parser_test_next_token(parser) == "EOL") THEN
CALL parser_get_next_line(parser, 1, at_end)
CPASSERT(.NOT. at_end)
END IF
CALL parser_get_object(parser, string, lower_to_upper=.TRUE.)
IF (string == ">") EXIT
SELECT CASE (string)
CASE ("TYPE")
CALL parser_get_object(parser, line, lower_to_upper=.TRUE.)
CPASSERT(line == "REAL")
CASE ("SIZE")
CALL parser_get_object(parser, ms)
CPASSERT(ms <= m)
CASE ("COLUMNS")
CALL parser_get_object(parser, mc)
CASE DEFAULT
CPABORT("Unknown UPF PP_DIJ option <"//TRIM(string)//"> found")
END SELECT
END DO
icount = 1
DO
IF (parser_test_next_token(parser) == "EOL") THEN
CALL parser_get_next_line(parser, 1, at_end)
CPASSERT(.NOT. at_end)
ELSE IF (parser_test_next_token(parser) == "FLT") THEN
i1 = (icount-1)/nbeta+1
i2 = MOD(icount-1, nbeta)+1
CALL parser_get_object(parser, pot%dion(i1, i2))
icount = icount+1
END IF
IF (icount > ms) EXIT
END DO
ELSE IF (string(1:7) == "<PP_QIJL") THEN
! skip this option
ELSE IF (string(1:14) == "</PP_NONLOCAL>") THEN
EXIT
END IF
END DO
! change units and scaling, beta is still r*beta
pot%dion = 2.0_dp*pot%dion
pot%beta = 0.5_dp*pot%beta
END SUBROUTINE upf_nonlocal_section
! **************************************************************************************************
!> \brief ...
!> \param parser ...
!> \param pot ...
! **************************************************************************************************
SUBROUTINE upf_semilocal_section(parser, pot)
TYPE(cp_parser_type), POINTER :: parser
TYPE(atom_upfpot_type) :: pot
CHARACTER(LEN=default_string_length) :: line, string
INTEGER :: i1, ib, icount, la, lmax, m, mc, ms
LOGICAL :: at_end
m = pot%mesh_size
lmax = pot%l_max
ALLOCATE (pot%vsemi(m, lmax+1))
pot%vsemi = 0.0_dp
ib = 0
DO
CALL parser_get_next_line(parser, 1, at_end)
CPASSERT(.NOT. at_end)
CALL parser_get_object(parser, string, lower_to_upper=.TRUE.)
IF (string(1:7) == "<PP_VNL") THEN
ms = m
ib = ib+1
i1 = ib
la = 0
CPASSERT(ib <= lmax+1)
DO
IF (parser_test_next_token(parser) == "EOL") THEN
CALL parser_get_next_line(parser, 1, at_end)
CPASSERT(.NOT. at_end)
END IF
CALL parser_get_object(parser, string, lower_to_upper=.TRUE.)
IF (string == ">") EXIT
SELECT CASE (string)
CASE ("TYPE")
CALL parser_get_object(parser, line, lower_to_upper=.TRUE.)
CPASSERT(line == "REAL")
CASE ("SIZE")
CALL parser_get_object(parser, ms)
CPASSERT(ms <= m)
CASE ("COLUMNS")
CALL parser_get_object(parser, mc)
CASE ("L")
CALL parser_get_object(parser, la)
CASE DEFAULT
CPABORT("Unknown UPF PP_VNL option <"//TRIM(string)//"> found")
END SELECT
END DO
i1 = la+1
icount = 1
DO
IF (parser_test_next_token(parser) == "EOL") THEN
CALL parser_get_next_line(parser, 1, at_end)
CPASSERT(.NOT. at_end)
ELSE IF (parser_test_next_token(parser) == "FLT") THEN
CALL parser_get_object(parser, pot%vsemi(icount, i1))
icount = icount+1
END IF
IF (icount > ms) EXIT
END DO
ELSEIF (string(1:15) == "</PP_SEMILOCAL>") THEN
EXIT
ELSE
!
END IF
END DO
! Ry -> Hartree
pot%vsemi = 0.5_dp*pot%vsemi
END SUBROUTINE upf_semilocal_section
! **************************************************************************************************
!> \brief ...
!> \param upfpot ...
! **************************************************************************************************
SUBROUTINE atom_release_upf(upfpot)
TYPE(atom_upfpot_type) :: upfpot
IF (ALLOCATED(upfpot%r)) DEALLOCATE (upfpot%r)
IF (ALLOCATED(upfpot%rab)) DEALLOCATE (upfpot%rab)
IF (ALLOCATED(upfpot%vlocal)) DEALLOCATE (upfpot%vlocal)
IF (ALLOCATED(upfpot%dion)) DEALLOCATE (upfpot%dion)
IF (ALLOCATED(upfpot%beta)) DEALLOCATE (upfpot%beta)
IF (ALLOCATED(upfpot%lbeta)) DEALLOCATE (upfpot%lbeta)
IF (ALLOCATED(upfpot%vsemi)) DEALLOCATE (upfpot%vsemi)
END SUBROUTINE atom_release_upf
! **************************************************************************************************
END MODULE atom_upf