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
|
!
! Copyright (C) 2016-2019 Quantum ESPRESSO foundation
! This file is distributed under the terms of the
! GNU General Public License. See the file `License'
! in the root directory of the present distribution,
! or http://www.gnu.org/copyleft/gpl.txt .
!
!---------------------------------------------------------
MODULE qexsd_input
!--------------------------------------------------------
! This module contains the data structures for the XML input of pw.x
! and the routines neeeded to initialise it
!----------------------------------------------------------------------------
! First version March 2016, modified Aug. 2019
!----------- ------------- ---------------------------------------------------
USE kinds, ONLY : dp
!
USE qes_types_module
USE qes_libs_module
!
IMPLICIT NONE
!
PRIVATE
SAVE
!! input data structure
TYPE(input_type) :: qexsd_input_obj
PUBLIC :: qexsd_input_obj
!! routines for input data structure initialization
!! note that the data structure is passed as argument
PUBLIC :: &
qexsd_init_control_variables, &
qexsd_init_spin, &
qexsd_init_bands, &
qexsd_init_basis, &
qexsd_init_electron_control, &
qexsd_init_k_points_ibz, &
qexsd_init_ion_control, &
qexsd_init_cell_control, &
qexsd_init_symmetry_flags, &
qexsd_init_boundary_conditions, &
qexsd_init_ekin_functional, &
qexsd_init_external_atomic_forces, &
qexsd_init_free_positions, &
qexsd_init_starting_atomic_velocities, &
qexsd_init_spin_constraints, &
qexsd_init_electric_field_input, &
qexsd_init_atomic_constraints, &
qexsd_init_occupations, &
qexsd_init_smearing
!
CONTAINS
!--------------------------------------------------------------------------------------------------------------------
SUBROUTINE qexsd_init_control_variables(obj,title,calculation,restart_mode,&
prefix,pseudo_dir,outdir,stress,forces,wf_collect,disk_io, &
max_seconds,etot_conv_thr,forc_conv_thr,press_conv_thr,verbosity, &
iprint, nstep)
!---------------------------------------------------------------------------------------------------------------------
!
TYPE(control_variables_type) :: obj
CHARACTER(LEN=*),INTENT(IN) :: title,calculation,restart_mode,prefix,&
pseudo_dir,outdir,disk_io,verbosity
LOGICAL,INTENT(IN) :: stress,forces,wf_collect
REAL(DP),INTENT(IN) :: max_seconds,etot_conv_thr,forc_conv_thr,&
press_conv_thr
INTEGER,INTENT(IN) :: iprint, nstep
OPTIONAL :: nstep
!
!
CHARACTER(LEN=*),PARAMETER :: TAGNAME='control_variables'
CHARACTER(LEN=256) :: verbosity_value, disk_io_value
INTEGER :: int_max_seconds
LOGICAL :: nstep_ispresent
int_max_seconds=nint(max_seconds)
IF ( TRIM( verbosity ) .EQ. 'default' ) THEN
verbosity_value = "low"
ELSE
verbosity_value=TRIM(verbosity)
END IF
IF ( TRIM(disk_io) .EQ. 'default' ) THEN
disk_io_value="low"
ELSE
disk_io_value=TRIM(disk_io)
END IF
!
!
CALL qes_init (obj,tagname,title=TRIM(title),calculation=TRIM(calculation),&
restart_mode=TRIM(restart_mode),prefix=TRIM(prefix), &
pseudo_dir=TRIM(pseudo_dir),outdir=TRIM(outdir),disk_io=TRIM(disk_io_value),&
verbosity=TRIM(verbosity_value),stress=stress,forces=forces, &
wf_collect=wf_collect,max_seconds=int_max_seconds, &
etot_conv_thr=etot_conv_thr,forc_conv_thr=forc_conv_thr, &
press_conv_thr=press_conv_thr,print_every=iprint, NSTEP = nstep )
END SUBROUTINE qexsd_init_control_variables
!
!
!----------------------------------------------------------------------------------------
SUBROUTINE qexsd_init_spin(obj,lsda,noncolin,spinorbit)
!
IMPLICIT NONE
!
TYPE(spin_type) :: obj
LOGICAL,INTENT(IN) :: lsda,noncolin,spinorbit
!
CHARACTER(LEN=*),PARAMETER :: TAGNAME="spin"
CALL qes_init (obj,TAGNAME,lsda=lsda,noncolin=noncolin,spinorbit=spinorbit)
END SUBROUTINE qexsd_init_spin
!
!
!-------------------------------------------------------------------------------------
SUBROUTINE qexsd_init_bands(obj, nbnd, smearing, degauss, occupations, tot_charge, nspin, &
input_occupations, input_occupations_minority, tot_mag)
!
IMPLICIT NONE
!
TYPE ( bands_type) :: obj
INTEGER,OPTIONAL, INTENT(IN) :: nbnd
INTEGER,INTENT(IN) :: nspin
CHARACTER(LEN=*),INTENT(IN) :: occupations,smearing
REAL(DP),INTENT(IN) :: degauss
REAL(DP),DIMENSION(:),OPTIONAL,INTENT(IN) :: input_occupations, input_occupations_minority
REAL(DP),OPTIONAL,INTENT(IN) :: tot_mag, tot_charge
!
INTEGER :: spin_degeneracy, inpOcc_size = 0
CHARACTER(LEN=*),PARAMETER :: TAGNAME="bands"
TYPE(smearing_type),POINTER :: smearing_obj => NULL()
TYPE(occupations_type) :: occup_obj
TYPE(inputoccupations_type),ALLOCATABLE :: inpOcc_objs(:)
LOGICAL :: tot_mag_ispresent = .FALSE., &
inp_occ_arepresent = .FALSE.
!
IF (TRIM(occupations) .EQ. "smearing") THEN
ALLOCATE(smearing_obj)
CALL qes_init (smearing_obj,"smearing",degauss=degauss,smearing=smearing)
END IF
CALL qes_init (occup_obj, "occupations", occupations = TRIM(occupations))
!
IF (PRESENT(input_occupations) ) THEN
SELECT CASE ( nspin)
CASE (2)
inpOcc_size=2
CASE default
inpOcc_size=1
END SELECT
ALLOCATE (inpOcc_objs(inpOcc_size))
IF ( inpOcc_size .GT. 1) THEN
CALL qes_init ( inpOcc_objs(1),"input_occupations", ISPIN = 1, &
SPIN_FACTOR = 1._DP, INPUTOCCUPATIONS = input_occupations(2:nbnd) )
CALL qes_init ( inpOcc_objs(2),"input_occupations", 2, &
SPIN_FACTOR = 1._DP , INPUTOCCUPATIONS = input_occupations_minority(2:nbnd))
ELSE
CALL qes_init ( inpOcc_objs(1),"input_occupations", ISPIN = 1, SPIN_FACTOR = 2._DP , &
INPUTOCCUPATIONS = input_occupations(2:nbnd) )
END IF
END IF
!
CALL qes_init (obj, TAGNAME, NBND = nbnd, SMEARING = smearing_obj, TOT_CHARGE = tot_charge, &
TOT_MAGNETIZATION = tot_mag, OCCUPATIONS=occup_obj, INPUTOCCUPATIONS = inpOcc_objs )
IF (ASSOCIATED(smearing_obj)) THEN
CALL qes_reset (smearing_obj)
DEALLOCATE ( smearing_obj)
END IF
CALL qes_reset (occup_obj)
IF (ALLOCATED(inpOcc_objs)) THEN
CALL qes_reset (inpocc_objs(1))
IF (inpOcc_size .GT. 1 ) CALL qes_reset (inpocc_objs(2))
DEALLOCATE (inpocc_objs)
END IF
!
END SUBROUTINE qexsd_init_bands
!
!
!--------------------------------------------------------------------------------------------------------------------
SUBROUTINE qexsd_init_basis(obj,k_points,ecutwfc,ecutrho,nr,nrs,nrb)
!--------------------------------------------------------------------------------------------------------------------
!
IMPLICIT NONE
!
TYPE (basis_type) :: obj
CHARACTER(LEN=*),INTENT(IN) :: k_points
REAL(DP),INTENT(IN) :: ecutwfc
REAL(DP),OPTIONAL,INTENT(IN) :: ecutrho
INTEGER,OPTIONAL,INTENT(IN) :: nr(:), nrs(:), nrb(:)
!
TYPE(basisSetItem_type),POINTER :: grid_obj => NULL(), smooth_grid_obj => NULL(), box_obj => NULL()
CHARACTER(LEN=*),PARAMETER :: TAGNAME="basis",FFT_GRID="fft_grid",FFT_SMOOTH="fft_smooth", FFT_BOX="fft_box"
LOGICAL :: gamma_only=.FALSE.
!
IF ( PRESENT(nr)) THEN
ALLOCATE(grid_obj)
CALL qes_init (grid_obj,FFT_GRID,nr(1),nr(2),nr(3),"grid set in input")
END IF
!
IF( PRESENT(nrs)) THEN
ALLOCATE(smooth_grid_obj)
CALL qes_init (smooth_grid_obj,FFT_SMOOTH,nrs(1),nrs(2),nrs(3),"grid set in input")
END IF
!
IF( PRESENT(nrb)) THEN
ALLOCATE(box_obj)
CALL qes_init (box_obj,FFT_BOX,nrb(1),nrb(2),nrb(3),"grid set in input")
END IF
!
IF (TRIM(k_points) .EQ. "gamma" ) gamma_only=.TRUE.
CALL qes_init (obj,TAGNAME, GAMMA_ONLY=gamma_only,ECUTWFC=ecutwfc, ECUTRHO=ecutrho, FFT_GRID=grid_obj, &
FFT_SMOOTH=smooth_grid_obj, FFT_BOX=box_obj)
!
IF (ASSOCIATED(grid_obj)) CALL qes_reset( grid_obj )
IF (ASSOCIATED(smooth_grid_obj)) CALL qes_reset( smooth_grid_obj )
IF (ASSOCIATED(box_obj)) CALL qes_reset( box_obj )
!
!
!
END SUBROUTINE qexsd_init_basis
!-------------------------------------------------------------------------------------------
SUBROUTINE qexsd_init_electron_control( obj,diagonalization,mixing_mode,mixing_beta,&
conv_thr, mixing_ndim, max_nstep, tqr, real_space, &
tq_smoothing, tbeta_smoothing, &
diago_thr_init, diago_full_acc, &
diago_cg_maxiter, diago_ppcg_maxiter, diago_david_ndim)
!-------------------------------------------------------------------------------------------
!
IMPLICIT NONE
!
TYPE(electron_control_type) :: obj
CHARACTER(LEN=*),INTENT(IN) :: diagonalization,mixing_mode
REAL(DP),INTENT(IN) :: mixing_beta, conv_thr, diago_thr_init
INTEGER,INTENT(IN) :: mixing_ndim,max_nstep, diago_cg_maxiter, &
diago_ppcg_maxiter, diago_david_ndim
LOGICAL,OPTIONAL,INTENT(IN) :: diago_full_acc,tqr, real_space, tq_smoothing, tbeta_smoothing
!
CHARACTER(LEN=*),PARAMETER :: TAGNAME="electron_control"
!
CALL qes_init (obj,TAGNAME, DIAGONALIZATION=diagonalization,&
MIXING_MODE=mixing_mode,MIXING_BETA=mixing_beta,&
CONV_THR=conv_thr,MIXING_NDIM=mixing_ndim,MAX_NSTEP=max_nstep,&
TQ_SMOOTHING= tq_smoothing, TBETA_SMOOTHING = tbeta_smoothing,&
REAL_SPACE_Q=tqr, REAL_SPACE_BETA = real_space, DIAGO_THR_INIT=diago_thr_init,&
DIAGO_FULL_ACC=diago_full_acc,DIAGO_CG_MAXITER=diago_cg_maxiter, &
DIAGO_PPCG_MAXITER=diago_ppcg_maxiter)
!
END SUBROUTINE qexsd_init_electron_control
!
!
!-------------------------------------------------------------------------------------------------
SUBROUTINE qexsd_init_k_points_ibz(obj,k_points,calculation,nk1,nk2,nk3,s1,s2,s3,nk,xk,wk,alat,a1, ibrav_lattice)
!
IMPLICIT NONE
!
TYPE (k_points_IBZ_type) :: obj
CHARACTER(LEN=*),INTENT(IN) :: k_points,calculation
INTEGER,INTENT(IN) :: nk1,nk2,nk3,s1,s2,s3,nk
REAL(DP),INTENT(IN) :: xk(:,:),wk(:)
REAL(DP),INTENT(IN) :: alat,a1(3)
LOGICAL,INTENT(IN) :: ibrav_lattice
!
CHARACTER(LEN=*),PARAMETER :: TAGNAME="k_points_IBZ"
TYPE(monkhorst_pack_type),POINTER :: mpack_obj_pt => NULL()
TYPE(monkhorst_pack_type),TARGET :: mpack_obj_
TYPE(k_point_type),ALLOCATABLE :: kp_obj(:)
LOGICAL :: mpack_ispresent,kp_ispresent
CHARACTER(LEN=100) :: kind_of_grid
INTEGER :: ik,jk,kcount
REAL(DP),DIMENSION(3) :: my_xk
REAL(DP) :: scale_factor
INTEGER, POINTER :: kdim_opt => NULL()
INTEGER, TARGET :: kdim
!
IF (TRIM(k_points).EQ."automatic") THEN
!
IF ((s1+s2+s3).EQ.0) THEN
kind_of_grid="Monkhorst-Pack"
ELSE
kind_of_grid="Uniform grid with offset"
END IF
CALL qes_init (mpack_obj_,"monkhorst_pack",nk1,nk2,nk3, s1,s2,s3,kind_of_grid)
mpack_obj_pt => mpack_obj_
ELSE
kdim_opt => kdim
IF ( ibrav_lattice ) THEN
scale_factor = 1.d0
ELSE
scale_factor=alat/sqrt(a1(1)*a1(1)+a1(2)*a1(2)+a1(3)*a1(3))
END IF
!
IF (TRIM(calculation).NE.'bands' .AND. (TRIM(k_points).EQ.'tpiba_b' .OR. &
TRIM(k_points) .EQ. 'crystal_b')) THEN
kdim=NINT(sum(wk(1:nk-1)))+1
ALLOCATE (kp_obj(kdim))
kcount=1
CALL qes_init (kp_obj(kcount),"k_point", WEIGHT = 1.d0, K_POINT = xk(:,1))
kcount=kcount+1
DO ik=1,nk-1
DO jk=1,NINT(wk(ik))
my_xk=xk(:,ik)+(DBLE(jk)/wk(ik))*(xk(:,ik+1)-xk(:,ik))
my_xk=my_xk*scale_factor
CALL qes_init (kp_obj(kcount),"k_point",WEIGHT = 1.d0, K_POINT = my_xk)
kcount=kcount+1
END DO
END DO
ELSE
kdim=nk
ALLOCATE (kp_obj(kdim))
DO ik=1,kdim
my_xk=xk(:,ik)*scale_factor
CALL qes_init (kp_obj(ik),"k_point", WEIGHT = wk(ik),K_POINT=my_xk)
END DO
END IF
END IF
CALL qes_init (obj, TAGNAME, MONKHORST_PACK = mpack_obj_pt, NK = kdim_opt , K_POINT = kp_obj)
IF (ASSOCIATED (mpack_obj_pt)) THEN
CALL qes_reset (mpack_obj_)
mpack_obj_pt => NULL()
ELSE IF (ALLOCATED(kp_obj)) THEN
DO ik = 1, kdim
CALL qes_reset(kp_obj(ik))
END DO
DEALLOCATE (kp_obj) ! this line is redundant because kp_obj is a local allocatable
END IF
END SUBROUTINE qexsd_init_k_points_ibz
!
!
!--------------------------------------------------------------------------------------------------
SUBROUTINE qexsd_init_ion_control(obj,ion_dynamics,upscale,remove_rigid_rot,&
refold_pos,pot_extrapolation,wfc_extrapolation,&
ion_temperature,tempw,tolp,delta_t,nraise,dt,&
bfgs_ndim,trust_radius_min,trust_radius_max,&
trust_radius_init,w_1,w_2)
!--------------------------------------------------------------------------------------------------
!
IMPLICIT NONE
!
TYPE (ion_control_type) :: obj
CHARACTER(LEN=*),INTENT(IN) :: ion_dynamics,pot_extrapolation,wfc_extrapolation,&
ion_temperature
REAL(DP),OPTIONAL,INTENT(IN) :: upscale, tempw,tolp,delta_t,trust_radius_min,trust_radius_max,&
trust_radius_init,w_1,w_2
INTEGER,INTENT(IN) :: nraise,bfgs_ndim
REAL(DP),INTENT(IN) :: dt
LOGICAL,OPTIONAL,INTENT(IN) :: remove_rigid_rot,refold_pos
!
!
TYPE(md_type),POINTER :: md_obj =>NULL()
TYPE(bfgs_type),POINTER :: bfgs_obj => NULL()
CHARACTER(LEN=*),PARAMETER :: TAGNAME="ion_control"
LOGICAL :: bfgs_ispresent,md_ispresent
!
!
IF (TRIM(ion_dynamics)=="bfgs") THEN
ALLOCATE (bfgs_obj)
CALL qes_init (bfgs_obj,"bfgs",ndim=bfgs_ndim,trust_radius_min=trust_radius_min,&
trust_radius_max=trust_radius_max,trust_radius_init=trust_radius_init,&
w1=w_1,w2=w_2)
ELSE IF(TRIM(ion_dynamics)=="verlet" .OR. TRIM(ion_dynamics)=="langevin" .OR. &
TRIM(ion_dynamics) == "langevin-smc" ) THEN
ALLOCATE(md_obj)
CALL qes_init (md_obj,"md",pot_extrapolation=pot_extrapolation,&
wfc_extrapolation=wfc_extrapolation,ion_temperature=ion_temperature,&
tolp=tolp,timestep=dt,deltaT=delta_t,nraise=nraise,tempw=tempw)
END IF
CALL qes_init (obj,TAGNAME,ion_dynamics=TRIM(ion_dynamics), UPSCALE=upscale, REMOVE_RIGID_ROT=remove_rigid_rot,&
REFOLD_POS=refold_pos, BFGS=bfgs_obj, MD=md_obj)
IF (ASSOCIATED(bfgs_obj)) THEN
CALL qes_reset (bfgs_obj)
DEALLOCATE(bfgs_obj)
END IF
IF (ASSOCIATED(md_obj)) THEN
CALL qes_reset (md_obj)
DEALLOCATE (md_obj)
END IF
!
END SUBROUTINE qexsd_init_ion_control
!
!
!------------------------------------------------------------------------------------------
SUBROUTINE qexsd_init_cell_control(obj,cell_dynamics, pressure, wmass,cell_factor,cell_dofree,iforceh)
!------------------------------------------------------------------------------------------
!
IMPLICIT NONE
!
TYPE (cell_control_type) :: obj
CHARACTER(LEN=*),INTENT(IN) :: cell_dynamics, cell_dofree
REAL(DP),INTENT(IN) :: pressure, wmass, cell_factor
INTEGER,DIMENSION(3,3),INTENT(IN) :: iforceh
!
CHARACTER(LEN=*),PARAMETER :: TAGNAME="cell_control"
INTEGER,DIMENSION(3,3) :: my_forceh
!
LOGICAL :: fix_volume=.FALSE.,&
fix_area=.FALSE.,&
isotropic=.FALSE.
INTEGER :: i,j
TYPE(integerMatrix_type),TARGET :: free_cell_obj
TYPE(integerMatrix_type),POINTER :: free_cell_ptr => NULL()
!
IF (ANY(iforceh /= 1)) THEN
free_cell_ptr => free_cell_obj
FORALL (i=1:3,j=1:3) my_forceh(i,j) = iforceh(i,j)
END IF
SELECT CASE (TRIM(cell_dofree))
CASE ('all')
my_forceh = 1
CASE ('shape')
fix_volume = .TRUE.
CASE ('2Dshape')
fix_area = .TRUE.
CASE ('volume')
isotropic = .TRUE.
!CASE default
!NULLIFY ( free_cell_ptr)
END SELECT
IF (ASSOCIATED (free_cell_ptr)) CALL qes_init (free_cell_obj,"free_cell",[3,3],my_forceh, ORDER = 'F' )
!
CALL qes_init (obj,TAGNAME, PRESSURE = pressure, CELL_DYNAMICS=cell_dynamics, WMASS=wmass, CELL_FACTOR=cell_factor,&
FIX_VOLUME=fix_volume, FIX_AREA=fix_area, ISOTROPIC=isotropic, FREE_CELL=free_cell_ptr)
IF( ASSOCIATED(free_cell_ptr)) CALL qes_reset (free_cell_obj)
END SUBROUTINE qexsd_init_cell_control
!
!
!-------------------------------------------------------------------------------------------
SUBROUTINE qexsd_init_symmetry_flags(obj,nosym,nosym_evc,noinv,no_t_rev,force_symmorphic,&
use_all_frac)
!-------------------------------------------------------------------------------------------
!
IMPLICIT NONE
!
TYPE ( symmetry_flags_type) :: obj
LOGICAL,INTENT(IN) :: nosym,nosym_evc,noinv,no_t_rev,&
force_symmorphic,use_all_frac
!
CHARACTER(LEN=*),PARAMETER :: TAGNAME="symmetry_flags"
CALL qes_init (obj,TAGNAME,nosym=nosym,nosym_evc=nosym_evc,noinv=noinv,&
no_t_rev=no_t_rev,force_symmorphic=force_symmorphic,&
use_all_frac=use_all_frac)
!
END SUBROUTINE qexsd_init_symmetry_flags
!
!
!--------------------------------------------------------------------------------------------
SUBROUTINE qexsd_init_boundary_conditions(obj,assume_isolated,esm_bc, fcp_opt, fcp_mu, esm_nfit,esm_w, esm_efield)
!--------------------------------------------------------------------------------------------
!
IMPLICIT NONE
!
TYPE (boundary_conditions_type) :: obj
CHARACTER(LEN=*),INTENT(IN) :: assume_isolated
CHARACTER(LEN=*),OPTIONAL,INTENT(IN) :: esm_bc
LOGICAL,OPTIONAL,INTENT(IN) :: fcp_opt
REAL(DP),OPTIONAL,INTENT(IN) :: fcp_mu
INTEGER,OPTIONAL,INTENT(IN) :: esm_nfit
REAL(DP),OPTIONAL,INTENT(IN) :: esm_w,esm_efield
!
TYPE (esm_type),POINTER :: esm_obj => NULL()
LOGICAL :: esm_ispresent = .FALSE.
CHARACTER(LEN=*),PARAMETER :: TAGNAME="boundary_conditions"
!
IF ( TRIM(assume_isolated) .EQ. "esm" ) THEN
esm_ispresent = .TRUE.
ALLOCATE(esm_obj)
CALL qes_init (esm_obj,"esm",bc=TRIM(esm_bc),nfit=esm_nfit,w=esm_w,efield=esm_efield)
END IF
CALL qes_init (obj,TAGNAME,ASSUME_ISOLATED =assume_isolated, FCP_OPT= fcp_opt, FCP_MU = fcp_mu, ESM = esm_obj)
IF ( esm_ispresent ) THEN
CALL qes_reset (esm_obj)
DEALLOCATE(esm_obj)
END IF
END SUBROUTINE qexsd_init_boundary_conditions
!
!
!--------------------------------------------------------------------------------------
SUBROUTINE qexsd_init_ekin_functional(obj,ecfixed,qcutz,q2sigma)
!--------------------------------------------------------------------------------------
!
IMPLICIT NONE
!
TYPE (ekin_functional_type) :: obj
REAL(DP),INTENT(IN) :: ecfixed,qcutz,q2sigma
!
CHARACTER(LEN=*),PARAMETER :: TAGNAME="ekin_functional"
CALL qes_init (obj,TAGNAME,ecfixed=ecfixed,qcutz=qcutz,q2sigma=q2sigma)
END SUBROUTINE qexsd_init_ekin_functional
!
!
!---------------------------------------------------------------------------------
SUBROUTINE qexsd_init_external_atomic_forces(obj,extfor,nat)
!
TYPE(matrix_type) :: obj
REAL(DP),DIMENSION(:,:),INTENT(IN) :: extfor
INTEGER,INTENT(IN) :: nat
!
CHARACTER(LEN=*),PARAMETER :: TAGNAME="external_atomic_forces"
!
CALL qes_init (obj,TAGNAME,[3,nat],mat=extfor, order = 'F' )
END SUBROUTINE qexsd_init_external_atomic_forces
!
!
!-------------------------------------------------------------------------------
SUBROUTINE qexsd_init_free_positions(obj,if_pos,nat)
!
IMPLICIT NONE
!
TYPE(integerMatrix_type) :: obj
INTEGER,DIMENSION(:,:),INTENT(IN) :: if_pos
INTEGER,INTENT(IN) :: nat
!
CHARACTER(LEN=*),PARAMETER :: TAGNAME = "free_positions"
REAL(DP),DIMENSION(:,:),ALLOCATABLE :: free_positions
!
CALL qes_init (obj,TAGNAME,DIMS = [3,nat], MAT = if_pos, ORDER = 'F' )
END SUBROUTINE qexsd_init_free_positions
!
!----------------------------------------------------------------------------------
SUBROUTINE qexsd_init_starting_atomic_velocities(obj,tv0rd,rd_vel,nat)
!----------------------------------------------------------------------------------
!
IMPLICIT NONE
!
TYPE (matrix_type) :: obj
LOGICAL,INTENT(IN) :: tv0rd
REAL(DP),DIMENSION(:,:),INTENT(IN) :: rd_vel
INTEGER,INTENT(IN) :: nat
!
CHARACTER(LEN=*),PARAMETER :: TAGNAME="starting_atomic_velocities"
INTEGER :: xdim=0,ydim=0
IF (tv0rd) THEN
xdim=3
ydim=nat
END IF
CALL qes_init (obj,TAGNAME,[xdim,ydim],rd_vel )
END SUBROUTINE qexsd_init_starting_atomic_velocities
!
!-------------------------------------------------------------------------------------
SUBROUTINE qexsd_init_spin_constraints(obj,constrained_magnetization,lambda,&
fixed_magnetization)
!-------------------------------------------------------------------------------------
!
IMPLICIT NONE
!
TYPE(spin_constraints_type) :: obj
CHARACTER(LEN=*),INTENT(IN) :: constrained_magnetization
REAL(DP),INTENT(IN) :: lambda
REAL(DP),DIMENSION(3),OPTIONAL,INTENT(IN) :: fixed_magnetization
!
CHARACTER(LEN=*),PARAMETER :: TAGNAME="spin_constraints"
REAL(DP),DIMENSION(3) :: target_magnetization=0.d0
!
IF (PRESENT(fixed_magnetization)) target_magnetization=fixed_magnetization
CALL qes_init (obj,TAGNAME,SPIN_CONSTRAINTS=TRIM(constrained_magnetization),&
TARGET_MAGNETIZATION=fixed_magnetization ,LAGRANGE_MULTIPLIER=lambda)
END SUBROUTINE qexsd_init_spin_constraints
!
!
!-------------------------------------------------------------------------------------------------
SUBROUTINE qexsd_init_electric_field_input (obj,tefield,dipfield,lelfield,lberry,edir,gdir,emaxpos,eopreg,eamp, &
efield,efield_cart,nberrycyc,nppstr, gate, zgate, relaxz, block, block_1, block_2, block_height )
!---------------------------------------------------------------------------------------------------
!
IMPLICIT NONE
!
TYPE (electric_field_type) :: obj
LOGICAL,INTENT(IN) :: tefield,lelfield, lberry
LOGICAL,OPTIONAL,INTENT(IN) :: dipfield
INTEGER,INTENT(IN),OPTIONAL :: edir,gdir,nberrycyc,nppstr
REAL(DP),INTENT(IN),OPTIONAL :: emaxpos,eopreg,eamp
REAL(DP),INTENT(IN),OPTIONAL :: efield
REAL(DP),INTENT(IN),OPTIONAL,DIMENSION(3) :: efield_cart
LOGICAL,INTENT(IN),OPTIONAL :: gate, block,relaxz
REAL(DP),INTENT(IN),OPTIONAL :: zgate,block_1, block_2, block_height
!
CHARACTER(LEN=*),PARAMETER :: TAGNAME="electric_field",&
SAWTOOTH="sawtooth_potential",&
HOMOGENEOUS="homogenous_field",&
BERRYPHASE="Berry_Phase"
REAL(DP),POINTER :: efield_cart_loc(:)=>NULL(), electric_field_amplitude=>NULL()
INTEGER,POINTER :: electric_field_direction => NULL()
CHARACTER(LEN=256) :: electric_potential
LOGICAL :: gate_, block_
REAL(DP) :: block_1_, block_2_, block_3_
TYPE(gate_settings_type),TARGET :: gata_settings_obj
TYPE(gate_settings_type),POINTER :: gata_settings_ptr => NULL()
TARGET :: eamp, edir, efield, gdir
!
electric_potential = "none"
IF (tefield) THEN
electric_potential=SAWTOOTH
electric_field_amplitude=>eamp
electric_field_direction=>edir
ELSE IF (lelfield) THEN
electric_potential=HOMOGENEOUS
IF (PRESENT(efield)) electric_field_amplitude => efield
IF ( gdir .GT. 0 ) electric_field_direction => gdir
ELSE IF (lberry) THEN
electric_potential=BERRYPHASE
IF ( gdir .GT. 0) electric_field_direction => gdir
END IF
IF (PRESENT (gate)) THEN
gata_settings_ptr => gata_settings_obj
CALL qes_init (gata_settings_obj, "gate_settings", gate, zgate, relaxz,&
block, block_1, block_2, block_height )
END IF
CALL qes_init ( obj, TAGNAME, electric_potential=electric_potential, dipole_correction = dipfield, &
electric_field_direction=electric_field_direction, potential_max_position = emaxpos, &
potential_decrease_width = eopreg, electric_field_amplitude=electric_field_amplitude,&
electric_field_vector = efield_cart, n_berry_cycles=nberrycyc, nk_per_string=nppstr, &
gate_settings = gata_settings_obj)
END SUBROUTINE qexsd_init_electric_field_input
!
!----------------------------------------------------------------------------------------------------------
SUBROUTINE qexsd_init_atomic_constraints(obj,ion_dynamics,lconstrain,nconstr,constr_type,constr_tol, &
constr_target,constr)
!----------------------------------------------------------------------------------------------------------
!
IMPLICIT NONE
!
TYPE (atomic_constraints_type) :: obj
CHARACTER(LEN=*),INTENT(IN) :: ion_dynamics
LOGICAL,INTENT(IN) :: lconstrain
INTEGER,OPTIONAL,INTENT(IN) :: nconstr
REAL(DP),OPTIONAL,INTENT(IN) :: constr(:,:)
CHARACTER(LEN=*),OPTIONAL,INTENT(IN) :: constr_type(:)
REAL(DP),OPTIONAL,INTENT(IN) :: constr_target(:),constr_tol
!
CHARACTER(LEN=*),PARAMETER :: TAGNAME="atomic_constraints"
TYPE(atomic_constraint_type),ALLOCATABLE :: constr_objs(:)
INTEGER :: iconstr
!
!
ALLOCATE (constr_objs(nconstr))
DO iconstr=1,nconstr
CALL qes_init (constr_objs(iconstr),"atomic_constraint", constr_parms=constr(:,iconstr),&
constr_type=TRIM(constr_type(iconstr)),constr_target=constr_target(iconstr))
END DO
CALL qes_init (obj,TAGNAME, num_of_constraints=nconstr, atomic_constraint=constr_objs,tolerance=constr_tol)
DO iconstr=1,nconstr
CALL qes_reset (constr_objs(iconstr))
END DO
DEALLOCATE (constr_objs)
END SUBROUTINE qexsd_init_atomic_constraints
!
!------------------------------------------------------------------------------------------------------------
SUBROUTINE qexsd_init_occupations(obj, occupations, nspin)
!------------------------------------------------------------------------------------------------------------
!
IMPLICIT NONE
TYPE(occupations_type),INTENT(OUT) :: obj
CHARACTER(LEN=*),INTENT(IN) :: occupations
INTEGER,INTENT(IN) :: nspin
!
INTEGER :: spin_degeneracy
!
IF (nspin .GT. 1) THEN
spin_degeneracy = 1
ELSE
spin_degeneracy = 2
END IF
CALL qes_init (obj, "occupations", occupations = TRIM(occupations))
END SUBROUTINE qexsd_init_occupations
!
!---------------------------------------------------------
SUBROUTINE qexsd_init_smearing(obj, smearing, degauss)
!---------------------------------------------------------
!
IMPLICIT NONE
TYPE(smearing_type),INTENT(OUT) :: obj
CHARACTER(LEN = * ), INTENT(IN) :: smearing
REAL(DP),INTENT(IN) :: degauss
!
CALL qes_init (obj,"smearing",degauss=degauss,smearing=smearing)
!
END SUBROUTINE qexsd_init_smearing
!--------------------------------------------------------------------------------------------
!
END MODULE qexsd_input
|
