fetch_input.f90 24.4 KB
Newer Older
1
!
2
! Copyright (C) 2015-2017 M. Govoni 
3
4
5
6
7
8
9
10
11
12
13
! 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 .
!
! This file is part of WEST.
!
! Contributors to this file: 
! Marco Govoni
!
!-----------------------------------------------------------------------
14
SUBROUTINE fetch_input( num_drivers, driver, verbose )
15
16
  !-----------------------------------------------------------------------
  !
17
  USE json_module,      ONLY : json_file
18
19
20
21
22
23
  USE westcom
  USE io_files,         ONLY : tmp_dir, prefix
  USE io_global,        ONLY : stdout
  USE mp,               ONLY : mp_bcast
  USE mp_world,         ONLY : mpime,root,world_comm
  USE mp_global,        ONLY : nimage
24
  USE io_push,          ONLY : io_push_title,io_push_value,io_push_bar,io_push_es0,io_push_c512 
25
  USE gvect,            ONLY : ecutrho
Marco Govoni's avatar
Marco Govoni committed
26
27
  USE start_k,          ONLY : nk1, nk2, nk3
  USE control_flags,    ONLY : gamma_only
28
29
30
31
32
  !
  IMPLICIT NONE
  !
  ! I/O
  !
33
34
  INTEGER, INTENT(IN) :: num_drivers
  INTEGER, INTENT(IN) :: driver(num_drivers)
Marco Govoni's avatar
Marco Govoni committed
35
  LOGICAL, INTENT(IN) :: verbose
36
37
38
  !
  ! Workspace
  !
Marco Govoni's avatar
Marco Govoni committed
39
  TYPE(json_file) :: json
40
41
42
43
  INTEGER :: i
  INTEGER :: iiarg, nargs
  INTEGER :: numsp
  LOGICAL :: found
44
45
  CHARACTER (LEN=512) :: input_file
  CHARACTER(LEN=512), EXTERNAL :: trimcheck
46
47
48
  CHARACTER(LEN=:),ALLOCATABLE :: cval
  REAL(DP) :: rval 
  INTEGER :: ival 
Marco Govoni's avatar
Marco Govoni committed
49
50
  INTEGER,ALLOCATABLE :: ivec(:)
  REAL(DP),ALLOCATABLE :: rvec(:)
51
  LOGICAL :: lval 
Marco Govoni's avatar
Marco Govoni committed
52
  INTEGER :: iunit
53
54
55
56
57
58
  ! 
  CALL start_clock('fetch_input')
  !
  ! PRESETS
  !
  ! ** input_west **
59
  IF ( ANY(driver(:)==1) ) THEN
60
61
62
63
     qe_prefix = 'pwscf'
     west_prefix = 'west'
     CALL get_environment_variable( 'ESPRESSO_TMPDIR', outdir )
     IF ( trim( outdir ) == ' ' ) outdir = './'
64
  ENDIF
65
66
  !
  ! ** wstat_control **
67
  IF ( ANY(driver(:)==2) ) THEN
68
69
70
71
72
73
     ! 
     ! ** WARNING ** : In order to properly initialize these variables, this driver 
     !                 can be called only after: 
     !                 - fetch_input( driver 1 ) 
     !                 - read_pwout() 
     !
74
75
76
77
78
79
80
81
82
     wstat_calculation        = 'S'
     n_pdep_eigen             = 1
     n_pdep_times             = 4
     n_pdep_maxiter           = 100
     n_dfpt_maxiter           = 250
     n_pdep_read_from_file    = 0
     trev_pdep                = 1.d-3
     trev_pdep_rel            = 1.d-1
     tr2_dfpt                 = 1.d-12
83
84
85
     l_kinetic_only           = .FALSE.
     l_minimize_exx_if_active = .FALSE. 
     l_use_ecutrho            = .FALSE.
Marco Govoni's avatar
Marco Govoni committed
86
     IF( ALLOCATED(qlist) ) DEALLOCATE(qlist)
87
88
89
90
     IF ( gamma_only ) THEN
        ALLOCATE( qlist(1) ) 
        qlist(1) = 1 
     ELSE
Marco Govoni's avatar
Marco Govoni committed
91
92
93
        ALLOCATE(qlist(nk1*nk2*nk3))
        qlist = (/ (i, i=1,nk1*nk2*nk3,1) /)
     ENDIF 
94
  ENDIF
95
96
  !
  ! ** wfreq_control **
97
  IF ( ANY(driver(:)==3) ) THEN
98
99
100
101
102
103
     ! 
     ! ** WARNING ** : In order to properly initialize these variables, this driver 
     !                 can be called only after: 
     !                 - fetch_input( driver 1 ) 
     !                 - read_pwout() 
     !
104
105
106
107
108
     wfreq_calculation       = 'XWGQ'
     n_pdep_eigen_to_use     = 2
     qp_bandrange            = (/ 1, 2 /)
     macropol_calculation    = 'N'
     n_lanczos               = 20
109
     n_imfreq                = 128
110
     n_refreq                = 10
111
     ecut_imfreq             = ecutrho
112
113
114
115
116
117
118
119
120
     ecut_refreq             = 2._DP
     wfreq_eta               = 0.003675_DP
     n_secant_maxiter        = 1
     trev_secant             = 0.003675_DP
     l_enable_lanczos        = .TRUE.
     l_enable_gwetot         = .FALSE.
     o_restart_time          = 0._DP
     ecut_spectralf          = (/ -2._DP, 2._DP /)
     n_spectralf             = 10
121
  ENDIF
122
123
  ! 
  ! ** westpp_control **
124
  IF ( ANY(driver(:)==4) ) THEN
125
126
127
128
129
130
131
132
133
     westpp_calculation         = 'r'
     westpp_range               = (/ 1, 2 /)
     westpp_format              = 'C'
     westpp_sign                = .FALSE.
     westpp_n_pdep_eigen_to_use = 1
     westpp_r0                  = (/ 0.d0, 0.d0, 0.d0 /)
     westpp_nr                  = 100
     westpp_rmax                = 1.d0
     westpp_epsinfty            = 1.d0
134
  ENDIF
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
  !
  ! READ the input
  !
  IF ( mpime==root ) THEN 
     !
     !
     CALL json%initialize()
     CALL json%load_file( filename = main_input_file )
     !
     IF ( ANY(driver(:)==1) ) THEN 
        CALL json%get('input_west.qe_prefix', cval, found)
        IF( found ) qe_prefix = cval  
        CALL json%get('input_west.west_prefix', cval, found) 
        IF( found )  west_prefix = cval  
        CALL json%get('input_west.outdir', cval, found) 
        IF( found ) outdir = cval  
     ENDIF
     !
     IF ( ANY(driver(:)==2) ) THEN 
        CALL json%get('wstat_control.wstat_calculation', cval, found) 
        IF( found ) wstat_calculation = cval  
        CALL json%get('wstat_control.n_pdep_eigen', ival, found) 
        IF( found ) n_pdep_eigen = ival  
        CALL json%get('wstat_control.n_pdep_times', ival, found) 
        IF( found ) n_pdep_times = ival  
        CALL json%get('wstat_control.n_pdep_maxiter', ival, found) 
        IF( found ) n_pdep_maxiter = ival  
        CALL json%get('wstat_control.n_dfpt_maxiter', ival, found) 
        IF( found ) n_dfpt_maxiter = ival  
        CALL json%get('wstat_control.n_pdep_read_from_file', ival, found) 
        IF( found ) n_pdep_read_from_file = ival  
        CALL json%get('wstat_control.trev_pdep', rval, found) 
        IF( found ) trev_pdep = rval  
        CALL json%get('wstat_control.trev_pdep_rel', rval, found) 
        IF( found ) trev_pdep_rel = rval  
        CALL json%get('wstat_control.tr2_dfpt', rval, found) 
        IF( found ) tr2_dfpt = rval  
        CALL json%get('wstat_control.l_kinetic_only', lval, found) 
        IF( found ) l_kinetic_only = lval  
        CALL json%get('wstat_control.l_minimize_exx_if_active', lval, found) 
        IF( found ) l_minimize_exx_if_active = lval  
        CALL json%get('wstat_control.l_use_ecutrho', lval, found) 
        IF( found ) l_use_ecutrho = lval  
Marco Govoni's avatar
Marco Govoni committed
178
179
180
181
182
183
        !CALL json%get('wstat_control.nq', ivec, found) 
        !IF( found ) nq(1:3) = ivec(:) 
        CALL json%get('wstat_control.qlist', ivec, found) 
        IF( found ) THEN 
           IF( ALLOCATED(qlist) ) DEALLOCATE(qlist) 
           ALLOCATE(qlist(SIZE(ivec)))
184
           qlist(1:SIZE(ivec)) = ivec(1:SIZE(ivec))
Marco Govoni's avatar
Marco Govoni committed
185
        ENDIF
186
187
188
189
190
191
192
     ENDIF
     !
     IF ( ANY(driver(:)==3) ) THEN 
        CALL json%get('wfreq_control.wfreq_calculation', cval, found)
        IF( found ) wfreq_calculation = cval  
        CALL json%get('wfreq_control.n_pdep_eigen_to_use', ival, found) 
        IF( found ) n_pdep_eigen_to_use = ival  
Marco Govoni's avatar
Marco Govoni committed
193
194
195
196
        CALL json%get('wfreq_control.qp_bandrange', ivec, found) 
        IF( found ) qp_bandrange(1:2) = ivec(:) 
!        CALL json%get('wfreq_control.qp_bandrange(2)', rval, found) 
!        IF( found ) qp_bandrange(2) = rval  
197
198
199
200
201
202
203
204
205
206
207
208
209
210
211
212
213
214
215
216
217
218
219
220
        CALL json%get('wfreq_control.macropol_calculation', cval, found) 
        IF( found ) macropol_calculation = cval  
        CALL json%get('wfreq_control.n_lanczos', ival, found) 
        IF( found ) n_lanczos = ival  
        CALL json%get('wfreq_control.n_imfreq', ival, found) 
        IF( found ) n_imfreq = ival  
        CALL json%get('wfreq_control.n_refreq', ival, found) 
        IF( found ) n_refreq = ival  
        CALL json%get('wfreq_control.ecut_imfreq', rval, found) 
        IF( found ) ecut_imfreq = rval  
        CALL json%get('wfreq_control.ecut_refreq', rval, found) 
        IF( found ) ecut_refreq = rval  
        CALL json%get('wfreq_control.wfreq_eta', rval, found) 
        IF( found ) wfreq_eta = rval  
        CALL json%get('wfreq_control.n_secant_maxiter', ival, found) 
        IF( found ) n_secant_maxiter = ival  
        CALL json%get('wfreq_control.trev_secant', rval, found) 
        IF( found ) trev_secant = rval  
        CALL json%get('wfreq_control.l_enable_lanczos', lval, found) 
        IF( found ) l_enable_lanczos = lval  
        CALL json%get('wfreq_control.l_enable_gwetot', lval, found) 
        IF( found ) l_enable_gwetot = lval  
        CALL json%get('wfreq_control.o_restart_time', rval, found) 
        IF( found ) o_restart_time = rval  
Marco Govoni's avatar
Marco Govoni committed
221
222
223
224
        CALL json%get('wfreq_control.ecut_spectralf', rvec, found) 
        IF( found ) ecut_spectralf(1:2) = rvec(1:2)  
!        CALL json%get('wfreq_control.ecut_spectralf(2)', rval, found) 
!        IF( found ) ecut_spectralf(2) = rval  
225
226
227
228
229
230
231
        CALL json%get('wfreq_control.n_spectralf', ival, found) 
        IF( found ) n_spectralf = ival  
     ENDIF
     !
     IF ( ANY(driver(:)==4) ) THEN 
        CALL json%get('westpp_control.westpp_calculation', cval, found) 
        IF( found ) westpp_calculation = cval
Marco Govoni's avatar
Marco Govoni committed
232
233
234
235
        CALL json%get('westpp_control.westpp_range', rvec, found) 
        IF( found ) westpp_range(1:2) = rvec(1:2)  
!        CALL json%get('westpp_control.westpp_range(2)', rval, found) 
!        IF( found ) westpp_range(2) = rval  
236
237
238
239
240
241
        CALL json%get('westpp_control.westpp_format', cval, found) 
        IF( found ) westpp_format = cval
        CALL json%get('westpp_control.westpp_sign', lval, found) 
        IF( found ) westpp_sign = lval  
        CALL json%get('westpp_control.westpp_n_pdep_eigen_to_use', ival, found) 
        IF( found ) westpp_n_pdep_eigen_to_use = ival  
Marco Govoni's avatar
Marco Govoni committed
242
243
244
245
246
247
        CALL json%get('westpp_control.westpp_r0', rvec, found) 
        IF( found ) westpp_r0(1:3) = rvec(1:3)
!        CALL json%get('westpp_control.westpp_r0(2)', rval, found) 
!        IF( found ) westpp_r0(2) = rval  
!        CALL json%get('westpp_control.westpp_r0(3)', rval, found) 
!        IF( found ) westpp_r0(3) = rval  
248
249
250
251
252
253
254
255
256
257
258
259
        CALL json%get('westpp_control.westpp_nr', ival, found) 
        IF( found ) westpp_nr = ival  
        CALL json%get('westpp_control.westpp_rmax', rval, found) 
        IF( found ) westpp_rmax = rval  
        CALL json%get('westpp_control.westpp_epsinfty', rval, found) 
        IF( found ) westpp_epsinfty = rval  
     ENDIF
     !
     CALL json%destroy()
     !
  ENDIF
  !
Marco Govoni's avatar
Marco Govoni committed
260
  ! BCAST & CHECKS
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
  !
  IF ( ANY(driver(:)==1) ) THEN
     !
     CALL mp_bcast(qe_prefix,root,world_comm)
     prefix=qe_prefix
     CALL mp_bcast(west_prefix,root,world_comm)
     tmp_dir = trimcheck (outdir)
     CALL mp_bcast(tmp_dir,root,world_comm)
     !
  ENDIF
  !
  IF ( ANY(driver(:)==2) ) THEN
     !
     CALL mp_bcast(wstat_calculation,root,world_comm)
     CALL mp_bcast(n_pdep_eigen,root,world_comm)
     CALL mp_bcast(n_pdep_times,root,world_comm)
     CALL mp_bcast(n_pdep_maxiter,root,world_comm)
     CALL mp_bcast(n_dfpt_maxiter,root,world_comm)
     CALL mp_bcast(n_pdep_read_from_file,root,world_comm)
     CALL mp_bcast(trev_pdep,root,world_comm)
     CALL mp_bcast(trev_pdep_rel,root,world_comm)
     CALL mp_bcast(tr2_dfpt,root,world_comm)
     CALL mp_bcast(l_kinetic_only,root,world_comm)
     CALL mp_bcast(l_minimize_exx_if_active,root,world_comm)
     CALL mp_bcast(l_use_ecutrho,root,world_comm)
Marco Govoni's avatar
Marco Govoni committed
286
287
     !CALL mp_bcast(nq,root,world_comm)
     CALL mp_bcast(qlist,root,world_comm)
288
289
290
291
292
293
294
295
296
297
298
299
300
301
302
303
304
305
306
     !
     ! CHECKS 
     !
     SELECT CASE(wstat_calculation) 
     CASE('r','R','s','S')
     CASE DEFAULT
        CALL errore('fetch_input','Err: wstat_calculation /= S or R',1)
     END SELECT
     !
     IF( n_pdep_times < 2 ) CALL errore('fetch_input','Err: n_pdep_times<2',1) 
     IF( n_pdep_eigen < 1 ) CALL errore('fetch_input','Err: n_pdep_eigen<1',1)
     IF( n_pdep_eigen*n_pdep_times < nimage ) CALL errore('fetch_input','Err: n_pdep_eigen*n_pdep_times<nimage',1) 
     IF( n_pdep_maxiter < 1 ) CALL errore('fetch_input','Err: n_pdep_maxiter<1',1) 
     IF( n_dfpt_maxiter < 1 ) CALL errore('fetch_input','Err: n_dfpt_maxiter<1',1) 
     IF( n_pdep_read_from_file < 0 ) CALL errore('fetch_input','Err: n_pdep_read_from_file<0',1) 
     IF( n_pdep_read_from_file > n_pdep_eigen ) CALL errore('fetch_input','Err: n_pdep_read_from_file>n_pdep_eigen',1) 
     IF(tr2_dfpt<=0._DP) CALL errore('fetch_input','Err: tr2_dfpt<0.',1)
     IF(trev_pdep<=0._DP) CALL errore('fetch_input','Err: trev_pdep<0.',1)
     IF(trev_pdep_rel<=0._DP) CALL errore('fetch_input','Err: trev_pdep_rel<0.',1)
307
308
309
310
311
     IF(gamma_only) THEN
        IF (SIZE(qlist)/=1) CALL errore('fetch_input','Err: SIZE(qlist)/=1.',1)
     ELSE 
        IF (SIZE(qlist)>nk1*nk2*nk3) CALL errore('fetch_input','Err: SIZE(qlist)>nk1*nk2*nk3.',1)
     ENDIF
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
     !
  ENDIF
  !
  IF ( ANY(driver(:)==3) ) THEN
     !
     CALL mp_bcast(wfreq_calculation,root,world_comm)
     CALL mp_bcast(n_pdep_eigen_to_use,root,world_comm)
     CALL mp_bcast(qp_bandrange,root,world_comm)
     CALL mp_bcast(macropol_calculation,root,world_comm)
     CALL mp_bcast(n_lanczos,root,world_comm)
     CALL mp_bcast(n_imfreq,root,world_comm)
     CALL mp_bcast(n_refreq,root,world_comm)
     CALL mp_bcast(ecut_imfreq,root,world_comm)
     CALL mp_bcast(ecut_refreq,root,world_comm)
     CALL mp_bcast(wfreq_eta,root,world_comm)
     CALL mp_bcast(n_secant_maxiter,root,world_comm)
     CALL mp_bcast(trev_secant,root,world_comm)
     CALL mp_bcast(l_enable_lanczos,root,world_comm)
     CALL mp_bcast(l_enable_gwetot,root,world_comm)
     CALL mp_bcast(o_restart_time,root,world_comm)
     CALL mp_bcast(ecut_spectralf,root,world_comm)
     CALL mp_bcast(n_spectralf,root,world_comm)
     !
     ! CHECKS 
     !
     IF( n_lanczos < 2 ) CALL errore('fetch_input','Err: n_lanczos<2',1) 
     IF( n_pdep_eigen_to_use < 1 ) CALL errore('fetch_input','Err: n_pdep_eigen_to_use<1',1) 
     IF( n_pdep_eigen_to_use > n_pdep_eigen ) CALL errore('fetch_input','Err: n_pdep_eigen_to_use>n_pdep_eigen',1) 
     IF( n_imfreq < 1 ) CALL errore('fetch_input','Err: n_imfreq<1',1) 
     IF( n_refreq < 1 ) CALL errore('fetch_input','Err: n_refreq<1',1) 
     IF( n_spectralf < 2 ) CALL errore('fetch_input','Err: n_spectralf<1',1) 
     IF( qp_bandrange(1) < 1 ) CALL errore('fetch_input','Err: qp_bandrange(1)<1',1) 
     IF( qp_bandrange(2) < 1 ) CALL errore('fetch_input','Err: qp_bandrange(2)<1',1) 
     IF( qp_bandrange(2) < qp_bandrange(1) ) CALL errore('fetch_input','Err: qp_bandrange(2)<qp_bandrange(1)',1) 
     IF( ecut_imfreq<=0._DP) CALL errore('fetch_input','Err: ecut_imfreq<0.',1)
     IF( ecut_refreq<=0._DP) CALL errore('fetch_input','Err: ecut_imfreq<0.',1)
     IF( ecut_spectralf(2)<ecut_spectralf(1)) CALL errore('fetch_input','Err: ecut_spectralf(2)<ecut_spectralf(1)',1)
     IF( wfreq_eta<=0._DP) CALL errore('fetch_input','Err: wfreq_eta<0.',1)
     IF( n_secant_maxiter < 1 ) CALL errore('fetch_input','Err: n_secant_maxiter<1',1) 
     IF( trev_secant<=0._DP) CALL errore('fetch_input','Err: trev_secant<0.',1)
     SELECT CASE(macropol_calculation) 
     CASE('N','n','C','c')
     CASE DEFAULT
        CALL errore('fetch_input','Err: macropol_calculation /= (N,C)',1)
     END SELECT
     !
  ENDIF
  !
  IF ( ANY(driver(:)==4) ) THEN
     !
     CALL mp_bcast(westpp_calculation,root,world_comm)
     CALL mp_bcast(westpp_range,root,world_comm)
     CALL mp_bcast(westpp_format,root,world_comm)
     CALL mp_bcast(westpp_sign,root,world_comm)
     CALL mp_bcast(westpp_n_pdep_eigen_to_use,root,world_comm)
     CALL mp_bcast(westpp_r0,root,world_comm)
     CALL mp_bcast(westpp_nr,root,world_comm)
     CALL mp_bcast(westpp_rmax,root,world_comm)
     CALL mp_bcast(westpp_epsinfty,root,world_comm)
     !
     ! CHECKS 
     !
     IF( westpp_range(1) < 1 ) CALL errore('fetch_input','Err: westpp_range(1)<1',1)
     IF( westpp_range(2) < 1 ) CALL errore('fetch_input','Err: westpp_range(2)<1',1)
     IF( westpp_range(2) < westpp_range(1) ) CALL errore('fetch_input','Err: westpp_range(2)<westpp_range(1)',1)
     IF( westpp_nr < 1 ) CALL errore('fetch_input','Err: westpp_nr<1',1)
     IF( westpp_n_pdep_eigen_to_use < 1 ) CALL errore('fetch_input','Err: westpp_n_pdep_eigen_to_use<1',1)
     IF( westpp_rmax < 0.d0 ) CALL errore('fetch_input','Err: westpp_rmax<0',1)
     IF( westpp_epsinfty < 1.d0 ) CALL errore('fetch_input','Err: westpp_epsinfty<1',1)
     !
  ENDIF
  !
Marco Govoni's avatar
Marco Govoni committed
384
385
386
387
388
389
390
391
392
393
394
  ! REPORT
  !
  IF ( verbose ) THEN
     !
     IF ( ANY(driver(:)==1) ) THEN
        !
        ! REPORT
        !
        CALL io_push_title("I/O Summary : input_west")
        !
        numsp = 14
395
396
397
        CALL io_push_c512('qe_prefix',qe_prefix,numsp)
        CALL io_push_c512('west_prefix',qe_prefix,numsp)
        CALL io_push_c512('outdir',outdir,numsp)
Marco Govoni's avatar
Marco Govoni committed
398
399
400
401
402
403
404
405
406
407
408
409
410
411
412
413
414
415
416
417
418
419
420
421
        !
        CALL io_push_bar()
        !
     ENDIF
     !
     IF ( ANY(driver(:)==2) ) THEN
        !
        ! REPORT
        !
        CALL io_push_title('I/O Summary : wstat_control')
        !
        numsp=30
        CALL io_push_value('wstat_calculation',wstat_calculation,numsp)
        CALL io_push_value('n_pdep_eigen',n_pdep_eigen,numsp)
        CALL io_push_value('n_pdep_times',n_pdep_times,numsp)
        CALL io_push_value('n_pdep_maxiter',n_pdep_maxiter,numsp)
        CALL io_push_value('n_dfpt_maxiter',n_dfpt_maxiter,numsp)
        CALL io_push_value('n_pdep_read_from_file',n_pdep_read_from_file,numsp)
        CALL io_push_es0('trev_pdep',trev_pdep,numsp)
        CALL io_push_es0('trev_pdep_rel',trev_pdep_rel,numsp)
        CALL io_push_es0('tr2_dfpt',tr2_dfpt,numsp)
        CALL io_push_value('l_kinetic_only',l_kinetic_only,numsp)
        CALL io_push_value('l_minimize_exx_if_active',l_minimize_exx_if_active,numsp)
        CALL io_push_value('l_use_ecutrho',l_use_ecutrho,numsp)
Marco Govoni's avatar
Marco Govoni committed
422
423
424
425
426
427
        !CALL io_push_value('nq(1)',nq(1),numsp)
        !CALL io_push_value('nq(2)',nq(2),numsp)
        !CALL io_push_value('nq(3)',nq(3),numsp)
        DO i = 1, SIZE(qlist) 
           CALL io_push_value('qlist',qlist(i),numsp)
        ENDDO
Marco Govoni's avatar
Marco Govoni committed
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
        !
        CALL io_push_bar()
        !
     ENDIF
     !
     IF ( ANY(driver(:)==3) ) THEN
        !
        ! REPORT
        !
        CALL io_push_title('I/O Summary : wfreq_control')
        !
        numsp=40
        CALL io_push_value('wfreq_calculation',wfreq_calculation,numsp)
        CALL io_push_value('n_pdep_eigen_to_use',n_pdep_eigen_to_use,numsp)
        CALL io_push_value('qp_bandrange(1)',qp_bandrange(1),numsp)
        CALL io_push_value('qp_bandrange(2)',qp_bandrange(2),numsp)
        CALL io_push_value('macropol_calculation',macropol_calculation,numsp)
        CALL io_push_value('n_lanczos',n_lanczos,numsp)
        CALL io_push_value('n_imfreq',n_imfreq,numsp)
        CALL io_push_value('n_refreq',n_refreq,numsp)
        CALL io_push_value('ecut_imfreq [Ry]',ecut_imfreq,numsp)
        CALL io_push_value('ecut_refreq [Ry]',ecut_refreq,numsp)
        CALL io_push_value('wfreq_eta [Ry]',wfreq_eta,numsp)
        CALL io_push_value('n_secant_maxiter',n_secant_maxiter,numsp)
        CALL io_push_value('trev_secant [Ry]',trev_secant,numsp)
        CALL io_push_value('l_enable_lanczos',l_enable_lanczos,numsp)
        CALL io_push_value('l_enable_gwetot',l_enable_gwetot,numsp)
        CALL io_push_value('o_restart_time [min]',o_restart_time,numsp)
        CALL io_push_value('ecut_spectralf(1) [Ry]',ecut_spectralf(1),numsp)
        CALL io_push_value('ecut_spectralf(2) [Ry]',ecut_spectralf(2),numsp)
        CALL io_push_value('n_spectralf',n_spectralf,numsp)
        !
        CALL io_push_bar()
        !
     ENDIF
     !
     IF ( ANY(driver(:)==4) ) THEN
        !
        ! REPORT
        !
        CALL io_push_title('I/O Summary : westpp_control')
        !
        numsp=40
        CALL io_push_value('westpp_calculation',westpp_calculation,numsp)
        CALL io_push_value('westpp_range(1)',westpp_range(1),numsp)
        CALL io_push_value('westpp_range(2)',westpp_range(2),numsp)
        CALL io_push_value('westpp_format',westpp_format,numsp)
        CALL io_push_value('westpp_sign',westpp_sign,numsp)
        CALL io_push_value('westpp_n_pdep_eigen_to_use',westpp_n_pdep_eigen_to_use,numsp)
        CALL io_push_value('westpp_r0(1)',westpp_r0(1),numsp)
        CALL io_push_value('westpp_r0(2)',westpp_r0(2),numsp)
        CALL io_push_value('westpp_r0(3)',westpp_r0(3),numsp)
        CALL io_push_value('westpp_nr',westpp_nr,numsp)
        CALL io_push_value('westpp_rmax',westpp_rmax,numsp)
        CALL io_push_value('westpp_epsinfty',westpp_epsinfty,numsp)
        !
        CALL io_push_bar()
        !
     ENDIF
     !
Marco Govoni's avatar
Marco Govoni committed
488
489
490
491
492
     IF( mpime == root ) THEN
        !
        CALL json%initialize()
        CALL json%load_file(filename=TRIM(logfile))
        !
493
        CALL add_intput_parameters_to_json_file( num_drivers, driver, json )
Marco Govoni's avatar
Marco Govoni committed
494
        ! 
Marco Govoni's avatar
Marco Govoni committed
495
496
497
498
        OPEN( NEWUNIT=iunit, FILE=TRIM(logfile) )
        CALL json%print_file( iunit )
        CLOSE( iunit )
        CALL json%destroy()
Marco Govoni's avatar
Marco Govoni committed
499
        !
Marco Govoni's avatar
Marco Govoni committed
500
     ENDIF
Marco Govoni's avatar
Marco Govoni committed
501
502
503
     !
  ENDIF
  !
504
505
506
  CALL stop_clock('fetch_input')
  !
END SUBROUTINE
Marco Govoni's avatar
Marco Govoni committed
507
508
!
!-----------------------------------------------------------------------
509
SUBROUTINE add_intput_parameters_to_json_file( num_drivers, driver, json )
Marco Govoni's avatar
Marco Govoni committed
510
511
512
513
514
515
516
517
518
519
  !-----------------------------------------------------------------------
  !
  USE json_module,      ONLY : json_file
  USE pwcom
  USE westcom
  USE io_files,         ONLY : tmp_dir, prefix
  USE io_global,        ONLY : stdout
  USE mp,               ONLY : mp_bcast
  USE mp_world,         ONLY : mpime,root,world_comm
  USE mp_global,        ONLY : nimage
520
  USE io_push,          ONLY : io_push_title,io_push_value,io_push_bar,io_push_es0,io_push_c512 
Marco Govoni's avatar
Marco Govoni committed
521
522
523
524
525
  !
  IMPLICIT NONE
  !
  ! I/O
  !
526
527
  INTEGER, INTENT(IN) :: num_drivers
  INTEGER, INTENT(IN) :: driver(num_drivers)
Marco Govoni's avatar
Marco Govoni committed
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
  TYPE(json_file), INTENT(INOUT) :: json 
  !
  IF ( mpime == root ) THEN
     !
     IF ( ANY(driver(:)==1) ) THEN
        !
        CALL json%add('input.input_west.qe_prefix',TRIM(qe_prefix))
        CALL json%add('input.input_west.west_prefix',TRIM(west_prefix))
        CALL json%add('input.input_west.outdir',TRIM(outdir))
        !
     ENDIF
     !
     IF ( ANY(driver(:)==2) ) THEN
        !
        CALL json%add('input.wstat_control.wstat_calculation',TRIM(wstat_calculation))
        CALL json%add('input.wstat_control.n_pdep_eigen',n_pdep_eigen)
        CALL json%add('input.wstat_control.n_pdep_times',n_pdep_times)
        CALL json%add('input.wstat_control.n_pdep_maxiter',n_pdep_maxiter)
        CALL json%add('input.wstat_control.n_dfpt_maxiter',n_dfpt_maxiter)
        CALL json%add('input.wstat_control.n_pdep_read_from_file',n_pdep_read_from_file)
        CALL json%add('input.wstat_control.trev_pdep',trev_pdep)
        CALL json%add('input.wstat_control.trev_pdep_rel',trev_pdep_rel)
        CALL json%add('input.wstat_control.tr2_dfpt',tr2_dfpt)
        CALL json%add('input.wstat_control.l_kinetic_only',l_kinetic_only)
        CALL json%add('input.wstat_control.l_minimize_exx_if_active',l_minimize_exx_if_active)
        CALL json%add('input.wstat_control.l_use_ecutrho',l_use_ecutrho)
Marco Govoni's avatar
Marco Govoni committed
554
555
        !CALL json%add('input.wstat_control.nq', nq) 
        CALL json%add('input.wstat_control.qlist', qlist) 
Marco Govoni's avatar
Marco Govoni committed
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
        !
     ENDIF
     !
     IF ( ANY(driver(:)==3) ) THEN
        !
        CALL json%add('input.wfreq_control.wfreq_calculation',TRIM(wfreq_calculation))
        CALL json%add('input.wfreq_control.n_pdep_eigen_to_use',n_pdep_eigen_to_use)
        CALL json%add('input.wfreq_control.qp_bandrange',qp_bandrange)
        CALL json%add('input.wfreq_control.macropol_calculation',macropol_calculation)
        CALL json%add('input.wfreq_control.n_lanczos',n_lanczos)
        CALL json%add('input.wfreq_control.n_imfreq',n_imfreq)
        CALL json%add('input.wfreq_control.n_refreq',n_refreq)
        CALL json%add('input.wfreq_control.ecut_imfreq',ecut_imfreq)
        CALL json%add('input.wfreq_control.ecut_refreq',ecut_refreq)
        CALL json%add('input.wfreq_control.wfreq_eta',wfreq_eta)
        CALL json%add('input.wfreq_control.n_secant_maxiter',n_secant_maxiter)
        CALL json%add('input.wfreq_control.trev_secant',trev_secant)
        CALL json%add('input.wfreq_control.l_enable_lanczos',l_enable_lanczos)
        CALL json%add('input.wfreq_control.l_enable_gwetot',l_enable_gwetot)
        CALL json%add('input.wfreq_control.o_restart_time',o_restart_time)
        CALL json%add('input.wfreq_control.ecut_spectralf',ecut_spectralf)
        CALL json%add('input.wfreq_control.n_spectralf',n_spectralf)
        !
     ENDIF
     !
     IF ( ANY(driver(:)==4) ) THEN
        !
        CALL json%add('input.westpp_control.westpp_calculation',TRIM(westpp_calculation))
        CALL json%add('input.westpp_control.westpp_range',westpp_range)
        CALL json%add('input.westpp_control.westpp_format',TRIM(westpp_format))
        CALL json%add('input.westpp_control.westpp_sign',westpp_sign)
        CALL json%add('input.westpp_control.westpp_n_pdep_eigen_to_use',westpp_n_pdep_eigen_to_use)
        CALL json%add('input.westpp_control.westpp_r0',westpp_r0)
        CALL json%add('input.westpp_control.westpp_nr',westpp_nr)
        CALL json%add('input.westpp_control.westpp_rmax',westpp_rmax)
        CALL json%add('input.westpp_control.westpp_epsinfty',westpp_epsinfty)
        !
     ENDIF
     !
  ENDIF
  !
END SUBROUTINE