Line data Source code
1 : !!****m* ABINIT/m_scup_dataset
2 : !! NAME
3 : !! m_scup_dataset
4 : !!
5 : !! FUNCTION
6 : !! module with the type of the input variables for scale_up
7 : !! when initialized this is a subtype of multibinit_dtset_type
8 : !!
9 : !! COPYRIGHT
10 : !! Copyright (C) 2014-2026 ABINIT group (AM)
11 : !! This file is distributed under the terms of the
12 : !! GNU General Public License, see ~abinit/COPYING
13 : !! or http://www.gnu.org/copyleft/gpl.txt .
14 : !!
15 : !! SOURCE
16 :
17 : #if defined HAVE_CONFIG_H
18 : #include "config.h"
19 : #endif
20 :
21 : #include "abi_common.h"
22 :
23 : module m_scup_dataset
24 :
25 : use defs_basis
26 : use m_abicore
27 : use m_errors
28 : use m_bz_mesh
29 :
30 : use m_parser, only : intagm
31 : use m_matrix, only : matr3inv
32 :
33 : implicit none
34 :
35 : private
36 :
37 : public :: scup_dtset_type
38 : public :: scup_dtset_init
39 : public :: scup_dtset_free
40 : public :: outvars_scup
41 : public :: invars10scup
42 : public :: scup_kpath_new
43 : public :: scup_kpath_print
44 : !!***
45 :
46 : !!****t* m_scup_dataset/scup_dtset_type
47 : !! NAME
48 : !! scup_dtset_type
49 : !!
50 : !! FUNCTION
51 : !! The scup_dtset_type structured datatype
52 : !! gathers all input variables and options for the SCALE UP part
53 : !! that is linked with multibinit
54 : !!
55 : !! SOURCE
56 :
57 : type scup_dtset_type
58 :
59 : !Integer
60 : integer :: scup_nspeck
61 : integer :: scup_ndivsm
62 : integer :: scup_printniter
63 : integer :: scup_startpulay
64 : integer :: scup_maxscfstep
65 : !Logicals
66 : logical :: scup_elec_model
67 : logical :: scup_initorbocc
68 : logical :: scup_ismagnetic
69 : logical :: scup_istddft
70 : logical :: scup_printbands
71 : logical :: scup_printeigv
72 : logical :: scup_printeltic
73 : logical :: scup_printgeom
74 : logical :: scup_printorbocc
75 : logical(1) :: scup_freezden
76 : !Real
77 : real*8 :: scup_tcharge
78 : real*8 :: scup_scfmixing
79 : real*8 :: scup_scfthresh
80 : real*8 :: scup_smearing
81 : !Integer Array
82 : integer :: scup_ksamp(3)
83 :
84 : !Real Array
85 : real(dp),allocatable :: scup_speck(:,:)
86 :
87 : !Kpath Type
88 : type(kpath_t) :: scup_kpath
89 :
90 : end type scup_dtset_type
91 : !!***
92 : CONTAINS
93 :
94 : !!****f* m_scup_dataset/scup_dtset_init
95 : !!
96 : !! NAME
97 : !! scup_dtset_init
98 : !!
99 : !! FUNCTION
100 : !! Init the scup_dtset type
101 : !!
102 : !! INPUTS
103 : !!
104 : !!
105 : !! OUTPUT
106 : !! scup_dtset <type(scup_dtset_type)> = datatype with all the input variables
107 : !!
108 : !! NOTES
109 : !! Should be executed by one processor only.
110 : !!
111 : !! SOURCE
112 :
113 73 : subroutine scup_dtset_init(scup_dtset)
114 :
115 :
116 : !Arguments -------------------------------
117 : class(scup_dtset_type),intent(inout) :: scup_dtset
118 : !-----------------------------------------
119 :
120 73 : scup_dtset%scup_ndivsm = 0
121 73 : scup_dtset%scup_nspeck = 0
122 73 : scup_dtset%scup_elec_model = .FALSE.
123 292 : scup_dtset%scup_ksamp = (/ 1, 1, 1 /)
124 73 : scup_dtset%scup_tcharge = 0
125 73 : scup_dtset%scup_initorbocc = .FALSE.
126 73 : scup_dtset%scup_ismagnetic = .FALSE.
127 73 : scup_dtset%scup_istddft = .FALSE.
128 73 : scup_dtset%scup_printbands = .FALSE.
129 73 : scup_dtset%scup_printeigv = .FALSE.
130 73 : scup_dtset%scup_printeltic = .FALSE.
131 73 : scup_dtset%scup_printgeom = .FALSE.
132 73 : scup_dtset%scup_printniter = 0
133 73 : scup_dtset%scup_printorbocc = .FALSE.
134 73 : scup_dtset%scup_freezden = .FALSE.
135 73 : scup_dtset%scup_scfmixing = 0.3
136 73 : scup_dtset%scup_scfthresh = tol6
137 73 : scup_dtset%scup_smearing = 0.00091873313 ! Room Temperature in Hartree
138 73 : scup_dtset%scup_startpulay = 3
139 73 : scup_dtset%scup_maxscfstep = 100
140 :
141 73 : end subroutine scup_dtset_init
142 : !!***
143 :
144 : !!****f* m_scup_dataset/scup_dtset_free
145 : !!
146 : !! NAME
147 : !! scup_dtset_free
148 : !!
149 : !! FUNCTION
150 : !! deallocate remaining arrays in the scup_dtset datastructure
151 : !!
152 : !! INPUTS
153 : !! scup_dtset <type(scup_dtset_type)> = scup_dataset structure
154 : !!
155 : !! OUTPUTS
156 : !! scup_dtset <type(scup_dtset_type)> = scup_dataset structure
157 : !!
158 : !! SOURCE
159 :
160 73 : subroutine scup_dtset_free(scup_dtset)
161 :
162 : !Arguments ------------------------------------
163 : class(scup_dtset_type), intent(inout) :: scup_dtset
164 :
165 : ! *************************************************************************
166 :
167 73 : ABI_SFREE(scup_dtset%scup_speck)
168 :
169 73 : call scup_dtset%scup_kpath%free
170 :
171 :
172 73 : end subroutine scup_dtset_free
173 : !!***
174 :
175 : !!****f* m_scup_dataset/outvars_scup
176 : !!
177 : !! NAME
178 : !! outvars_scup
179 : !!
180 : !! FUNCTION
181 : !! Takes as an input the input dtset for scup and echoes it to
182 : !! the output
183 : !!
184 : !! INPUTS
185 : !! multibinit_dtset <type(multibinit_dtset_type)> datatype with all the input variables
186 : !! nunit=unit number for input or output
187 : !!
188 : !! OUTPUT
189 : !! (only writing)
190 : !!
191 : !! NOTES
192 : !! Should be executed by one processor only.
193 : !!
194 : !! SOURCE
195 :
196 0 : subroutine outvars_scup(scup_dtset,nunit)
197 :
198 : !Arguments -------------------------------
199 : !scalars
200 : integer,intent(in) :: nunit
201 : class(scup_dtset_type),intent(in) :: scup_dtset
202 :
203 : !Local variables -------------------------
204 : !Set routine version number here:
205 : !scalars
206 : !integers for printing
207 : integer :: int_inorb=0,int_mgn=0,int_tddft=0,int_pband=0
208 : integer :: int_peigv=0,int_peltic=0,int_pgeom=0,int_porbocc=0
209 : integer :: int_freezden=0
210 : !Character for defining format string
211 : !*********************************************************************
212 :
213 : !Check if logicals are true, if yes set integers to one for printing
214 0 : if(scup_dtset%scup_initorbocc) int_inorb =1
215 0 : if(scup_dtset%scup_ismagnetic) int_mgn =1
216 0 : if(scup_dtset%scup_istddft) int_tddft =1
217 0 : if(scup_dtset%scup_printbands) int_pband =1
218 0 : if(scup_dtset%scup_printeigv) int_peigv =1
219 0 : if(scup_dtset%scup_printeltic) int_peltic =1
220 0 : if(scup_dtset%scup_printgeom) int_pgeom =1
221 0 : if(scup_dtset%scup_printorbocc) int_porbocc =1
222 0 : if(scup_dtset%scup_freezden) int_freezden =1
223 :
224 : !Print
225 0 : write(nunit,'(a)')'Variables for SCALE-UP electronic model :'
226 0 : write(nunit,'(1x,a16,3I3)') ' scup_ksamp',scup_dtset%scup_ksamp
227 0 : write(nunit,'(1x,a16,F7.3)') ' scup_tcharge',scup_dtset%scup_tcharge
228 0 : write(nunit,'(1x,a16,I3)') ' scup_initorbocc',int_inorb
229 0 : write(nunit,'(1x,a16,I3)') ' scup_ismagnetic',int_mgn
230 0 : write(nunit,'(1x,a16,I3)') ' scup_istddft',int_tddft
231 0 : write(nunit,'(1x,a16,I3)') ' scup_printbands',int_pband
232 0 : write(nunit,'(1x,a16,I3)') ' scup_printeigv',int_peigv
233 0 : write(nunit,'(1x,a16,I3)') ' scup_printeltic',int_peltic
234 0 : write(nunit,'(1x,a16,I3)') ' scup_printgeom',int_pgeom
235 0 : write(nunit,'(1x,a16,I3)') ' scup_printniter',scup_dtset%scup_printniter
236 0 : write(nunit,'(1x,a16,I3)') 'scup_printorbocc',int_porbocc
237 0 : write(nunit,'(1x,a16,I3)') ' scup_freezden',int_freezden
238 0 : write(nunit,'(1x,a16,I3)') ' scup_nspeck',scup_dtset%scup_nspeck
239 0 : write(nunit,'(1x,a16,I3)') ' scup_ndivsm',scup_dtset%scup_ndivsm
240 0 : write(nunit,'(1x,a16,F7.3)') ' scup_scfmixing',scup_dtset%scup_scfmixing
241 0 : write(nunit,'(1x,a16,ES10.2)') ' scup_scfthresh',scup_dtset%scup_scfthresh
242 0 : write(nunit,'(1x,a16,ES10.2)') ' scup_smearing',scup_dtset%scup_smearing
243 0 : write(nunit,'(1x,a16,I3)') ' scup_startpulay',scup_dtset%scup_startpulay
244 0 : write(nunit,'(1x,a16,I3)') ' scup_maxscfstep',scup_dtset%scup_maxscfstep
245 :
246 :
247 0 : end subroutine outvars_scup
248 : !!***
249 :
250 : !!****f* m_scup_dataset/invars10scup
251 : !!
252 : !! NAME
253 : !! invars10scup
254 : !!
255 : !! FUNCTION
256 : !! Open input file for the multibinit code, then reads or echoes the input information
257 : !! for SCALE UP part that is linked with multibinit.
258 : !!
259 : !! INPUTS
260 : !! lenstr=actual length of string
261 : !! natom=number of atoms, needed for atifc
262 : !! string*(*)=string of characters containing all input variables and data
263 : !!
264 : !! OUTPUT
265 : !! scup_dtset <type(scup_dtset_type)> = datatype with all the input variables
266 : !!
267 : !! NOTES
268 : !! Should be executed by one processor only.
269 : !!
270 : !! SOURCE
271 :
272 73 : subroutine invars10scup(scup_dtset,lenstr,string)
273 :
274 : !Arguments -------------------------------
275 : !scalars
276 : integer,intent(in) :: lenstr
277 : character(len=*),intent(in) :: string
278 : class(scup_dtset_type),intent(inout) :: scup_dtset
279 :
280 : !Local variables -------------------------
281 : !Dummy arguments for subroutine 'intagm' to parse input file
282 : !Set routine version number here:
283 : !scalars
284 : integer :: ii,jdtset,marr,tread
285 : character(len=500) :: message
286 : !arrays
287 73 : integer,allocatable :: intarr(:)
288 73 : real(dp),allocatable :: dprarr(:)
289 : !tmp integer to transfer to logicals
290 : integer :: tmp_int
291 :
292 : !*********************************************************************
293 :
294 73 : marr=30
295 73 : ABI_MALLOC(intarr,(marr))
296 73 : ABI_MALLOC(dprarr,(marr))
297 :
298 73 : jdtset=1
299 :
300 : !=====================================================================
301 : ! Initialize Dataset with default values
302 : !=====================================================================
303 :
304 73 : call scup_dtset_init(scup_dtset)
305 73 : tmp_int=0
306 :
307 : !=====================================================================
308 : !start reading in dimensions and non-dependent variables
309 : !=====================================================================
310 :
311 : !A
312 : !B
313 : !C
314 : !D
315 : !E
316 73 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'scup_elec_model',tread,'INT')
317 73 : if(tread==1) tmp_int=intarr(1)
318 73 : if(tmp_int<0 .or. tmp_int>1 )then
319 : write(message, '(a,I3,a,a,a,a,a)' )&
320 0 : & 'scup_elec_model is',tmp_int,', but the only allowed values',ch10,&
321 0 : & 'are 0 and 1.',ch10,&
322 0 : & 'Action: correct scup_elec_model in your input file.'
323 0 : ABI_ERROR(message)
324 : end if
325 73 : if(tmp_int == 1) scup_dtset%scup_elec_model = .TRUE.
326 73 : tmp_int = 0
327 :
328 : !F
329 73 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'scup_freezden',tread,'INT')
330 73 : if(tread==1) tmp_int=intarr(1)
331 73 : if(tmp_int<0 .or. tmp_int>1 )then
332 : write(message, '(a,I3,a,a,a,a,a)' )&
333 0 : & 'scup_freezden is',tmp_int,', but the only allowed values',ch10,&
334 0 : & 'are 0 and 1.',ch10,&
335 0 : & 'Action: correct scup_freezden in your input file.'
336 0 : ABI_ERROR(message)
337 : end if
338 73 : if(tmp_int == 1) scup_dtset%scup_freezden = .TRUE.
339 73 : tmp_int = 0
340 :
341 : !G
342 : !H
343 : !I
344 73 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'scup_initorbocc',tread,'INT')
345 73 : if(tread==1) tmp_int=intarr(1)
346 73 : if(tmp_int<0 .or. tmp_int>1 )then
347 : write(message, '(a,I3,a,a,a,a,a)' )&
348 0 : & 'scup_initorbocc is',tmp_int,', but the only allowed values',ch10,&
349 0 : & 'are 0 and 1.',ch10,&
350 0 : & 'Action: correct scup_initorbocc in your input file.'
351 0 : ABI_ERROR(message)
352 : end if
353 73 : if(tmp_int == 1) scup_dtset%scup_initorbocc = .TRUE.
354 73 : tmp_int = 0
355 :
356 73 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'scup_ismagnetic',tread,'INT')
357 73 : if(tread==1) tmp_int=intarr(1)
358 73 : if(tmp_int<0 .or. tmp_int>1 )then
359 : write(message, '(a,I3,a,a,a,a,a)' )&
360 0 : & 'scup_ismagnetic is',tmp_int,', but the only allowed values',ch10,&
361 0 : & 'are 0 and 1.',ch10,&
362 0 : & 'Action: correct scup_ismagnetic in your input file.'
363 0 : ABI_ERROR(message)
364 : end if
365 73 : if(tmp_int == 1) scup_dtset%scup_ismagnetic = .TRUE.
366 73 : tmp_int = 0
367 :
368 73 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'scup_istddft',tread,'INT')
369 73 : if(tread==1) tmp_int=intarr(1)
370 73 : if(tmp_int<0 .or. tmp_int>1 )then
371 : write(message, '(a,I3,a,a,a,a,a)' )&
372 0 : & 'scup_istddft is',tmp_int,', but the only allowed values',ch10,&
373 0 : & 'are 0 and 1.',ch10,&
374 0 : & 'Action: correct scup_istddft in your input file.'
375 0 : ABI_ERROR(message)
376 : end if
377 73 : if(tmp_int == 1) scup_dtset%scup_istddft = .TRUE.
378 73 : tmp_int = 0
379 :
380 :
381 : !J
382 : !K
383 73 : call intagm(dprarr,intarr,jdtset,marr,3,string(1:lenstr),'scup_ksamp',tread,'INT')
384 73 : if(tread==1) scup_dtset%scup_ksamp(1:3)=intarr(1:3)
385 292 : do ii=1,3
386 292 : if(scup_dtset%scup_ksamp(ii)<1)then
387 : write(message, '(a,i0,a,i0,a,a,a,i0,a)' )&
388 0 : & 'scup_ksamp(',ii,') is',scup_dtset%scup_ksamp(ii),', which is lower than 1 .',ch10,&
389 0 : & 'Action: correct scup_ksamp(',ii,') in your input file.'
390 0 : ABI_ERROR(message)
391 : end if
392 : end do
393 :
394 : !L
395 : !M
396 73 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'scup_maxscfstep',tread,'INT')
397 73 : if(tread==1) scup_dtset%scup_maxscfstep=intarr(1)
398 73 : if(scup_dtset%scup_maxscfstep<=0)then
399 : write(message, '(a,I3,a,a,a,a,a)' )&
400 0 : & 'scup_maxscfstep is',scup_dtset%scup_maxscfstep,', but the only allowed values',ch10,&
401 0 : & 'greater than 0',ch10,&
402 0 : & 'Action: correct scup_maxscfstep in your input file.'
403 0 : ABI_ERROR(message)
404 : end if
405 :
406 : !N
407 :
408 73 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'scup_ndivsm',tread,'INT')
409 73 : if(tread==1) scup_dtset%scup_ndivsm=intarr(1)
410 73 : if(scup_dtset%scup_ndivsm<0 )then
411 : write(message, '(a,I3,a,a,a,a,a)' )&
412 0 : 'scup_ndivsm is',scup_dtset%scup_ndivsm,', but the only allowed values',ch10,&
413 0 : 'are positive.',ch10,&
414 0 : 'Action: correct scup_ndivsm in your input file.'
415 0 : ABI_ERROR(message)
416 : end if
417 :
418 :
419 73 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'scup_nspeck',tread,'INT')
420 73 : if(tread==1) scup_dtset%scup_nspeck=intarr(1)
421 73 : if(scup_dtset%scup_nspeck<0 )then
422 : write(message, '(a,I3,a,a,a,a,a)' )&
423 0 : 'scup_nspeck is',scup_dtset%scup_nspeck,', but the only allowed values',ch10,&
424 0 : 'are positive.',ch10,&
425 0 : 'Action: correct scup_nspeck in your input file.'
426 0 : ABI_ERROR(message)
427 : end if
428 :
429 : !O
430 : !P
431 73 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'scup_printbands',tread,'INT')
432 73 : if(tread==1) tmp_int=intarr(1)
433 73 : if(tmp_int<0 .or. tmp_int>1 )then
434 : write(message, '(a,I3,a,a,a,a,a)' )&
435 0 : & 'scup_printbands is',tmp_int,', but the only allowed values',ch10,&
436 0 : & 'are 0 and 1.',ch10,&
437 0 : & 'Action: correct scup_printbands in your input file.'
438 0 : ABI_ERROR(message)
439 : end if
440 73 : if(tmp_int == 1) scup_dtset%scup_printbands = .TRUE.
441 73 : tmp_int = 0
442 :
443 73 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'scup_printeigv',tread,'INT')
444 73 : if(tread==1) tmp_int=intarr(1)
445 73 : if(tmp_int<0 .or. tmp_int>1 )then
446 : write(message, '(a,I3,a,a,a,a,a)' )&
447 0 : & 'scup_printeigv is',tmp_int,', but the only allowed values',ch10,&
448 0 : & 'are 0 and 1.',ch10,&
449 0 : & 'Action: correct scup_printeigv in your input file.'
450 0 : ABI_ERROR(message)
451 : end if
452 73 : if(tmp_int == 1) scup_dtset%scup_printeigv = .TRUE.
453 73 : tmp_int = 0
454 :
455 73 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'scup_printeltic',tread,'INT')
456 73 : if(tread==1) tmp_int=intarr(1)
457 73 : if(tmp_int<0 .or. tmp_int>1 )then
458 : write(message, '(a,I3,a,a,a,a,a)' )&
459 0 : & 'scup_printeltic is',tmp_int,', but the only allowed values',ch10,&
460 0 : & 'are 0 and 1.',ch10,&
461 0 : & 'Action: correct scup_printeltic in your input file.'
462 0 : ABI_ERROR(message)
463 : end if
464 73 : if(tmp_int == 1) scup_dtset%scup_printeltic = .TRUE.
465 73 : tmp_int = 0
466 :
467 73 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'scup_printgeom',tread,'INT')
468 73 : if(tread==1) tmp_int=intarr(1)
469 73 : if(tmp_int<0 .or. tmp_int>1 )then
470 : write(message, '(a,I3,a,a,a,a,a)' )&
471 0 : 'scup_printgeom is',tmp_int,', but the only allowed values',ch10,&
472 0 : 'are 0 and 1.',ch10,&
473 0 : 'Action: correct scup_printgeom in your input file.'
474 0 : ABI_ERROR(message)
475 : end if
476 73 : if(tmp_int == 1) scup_dtset%scup_printgeom = .TRUE.
477 73 : tmp_int = 0
478 :
479 73 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'scup_printniter',tread,'INT')
480 73 : if(tread==1) scup_dtset%scup_printniter=intarr(1)
481 73 : if(scup_dtset%scup_printniter<0 )then
482 : write(message, '(a,I3,a,a,a,a,a)' )&
483 0 : 'scup_printniter is',scup_dtset%scup_printniter,', but the only allowed values',ch10,&
484 0 : 'are positive',ch10,&
485 0 : 'Action: correct scup_printniter in your input file.'
486 0 : ABI_ERROR(message)
487 : end if
488 :
489 73 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'scup_printorbocc',tread,'INT')
490 73 : if(tread==1) tmp_int=intarr(1)
491 73 : if(tmp_int<0 .or. tmp_int>1 )then
492 : write(message, '(a,I3,a,a,a,a,a)' )&
493 0 : 'scup_printorbocc is',tmp_int,', but the only allowed values',ch10,&
494 0 : 'are 0 and 1.',ch10,&
495 0 : 'Action: correct scup_printorbocc in your input file.'
496 0 : ABI_ERROR(message)
497 : end if
498 73 : if(tmp_int == 1) scup_dtset%scup_printorbocc = .TRUE.
499 73 : tmp_int = 0
500 :
501 : !Q
502 : !R
503 : !S
504 :
505 73 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'scup_startpulay',tread,'INT')
506 73 : if(tread==1) scup_dtset%scup_startpulay=intarr(1)
507 73 : if(scup_dtset%scup_startpulay<3)then
508 : write(message, '(a,I3,a,a,a,a,a)' )&
509 0 : & 'scup_startpulay is',scup_dtset%scup_startpulay,', but the only allowed values',ch10,&
510 0 : & 'are greater than 3',ch10,&
511 0 : & 'Action: correct scup_startpulay in your input file.'
512 0 : ABI_ERROR(message)
513 : end if
514 :
515 73 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'scup_scfmixing',tread,'DPR')
516 73 : if(tread==1) scup_dtset%scup_scfmixing=dprarr(1)
517 73 : if(scup_dtset%scup_scfmixing<0)then
518 : write(message, '(a,f10.2,a,a,a,a,a)' )&
519 0 : & 'scup_scfmixing is',scup_dtset%scup_scfmixing,', but the only allowed value',ch10,&
520 0 : & 'is superior to 0.',ch10,&
521 0 : & 'Action: correct scup_scfmixing in your input file.'
522 0 : ABI_ERROR(message)
523 : end if
524 :
525 73 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'scup_scfthresh',tread,'DPR')
526 73 : if(tread==1) scup_dtset%scup_scfthresh=dprarr(1)
527 73 : if(scup_dtset%scup_scfthresh <= 0)then
528 : write(message, '(a,f10.2,a,a,a,a,a)' )&
529 0 : & 'scup_scfthresh is',scup_dtset%scup_scfthresh,', but the only allowed value',ch10,&
530 0 : & 'is superior to 0.',ch10,&
531 0 : & 'Action: correct scup_scfthresh in your input file.'
532 0 : ABI_ERROR(message)
533 : end if
534 :
535 73 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'scup_smearing',tread,'DPR')
536 73 : if(tread==1) scup_dtset%scup_smearing=dprarr(1)
537 73 : if(scup_dtset%scup_smearing < 0)then
538 : write(message, '(a,f10.2,a,a,a,a,a)' )&
539 0 : & 'scup_smearing is',scup_dtset%scup_smearing,', but the only allowed value',ch10,&
540 0 : & 'is superior to or equal to 0.',ch10,&
541 0 : & 'Action: correct scup_smearing in your input file.'
542 0 : ABI_ERROR(message)
543 : end if
544 :
545 : !T
546 73 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'scup_tcharge',tread,'DPR')
547 73 : if(tread==1) scup_dtset%scup_tcharge=dprarr(1)
548 73 : if(scup_dtset%scup_tcharge<0)then
549 : write(message, '(a,f10.2,a,a,a,a,a)' )&
550 0 : & 'scup_tcharge is',scup_dtset%scup_tcharge,', but the only allowed value',ch10,&
551 0 : & 'is superior to 0.',ch10,&
552 0 : & 'Action: correct scup_tcharge in your input file.'
553 0 : ABI_ERROR(message)
554 : end if
555 :
556 :
557 : !U
558 : !V
559 : !W
560 : !X
561 : !Y
562 : !Z
563 :
564 : !=====================================================================
565 : !start reading dimension dependent variables
566 : !=====================================================================
567 :
568 :
569 : !A
570 : !B
571 : !C
572 : !D
573 : !E
574 : !F
575 : !G
576 : !H
577 : !I
578 : !J
579 : !K
580 : !L
581 : !M
582 : !N
583 : !O
584 : !P
585 : !Q
586 : !R
587 : !S
588 : !Allocate
589 73 : if(scup_dtset%scup_printbands)then
590 0 : ABI_MALLOC(scup_dtset%scup_speck,(3,scup_dtset%scup_nspeck))
591 :
592 0 : call intagm(dprarr,intarr,jdtset,marr,3*scup_dtset%scup_nspeck,string(1:lenstr),'scup_speck',tread,'DPR')
593 0 : if(tread==1)then
594 0 : scup_dtset%scup_speck(:,:)=reshape( dprarr(1:3*scup_dtset%scup_nspeck), [3,scup_dtset%scup_nspeck])
595 : else
596 : write(message,'(5a)') &
597 0 : & 'When scup_printbands is asked, scup_speck must be initialized ',ch10,&
598 0 : & 'in the input file, which is not the case.',ch10,&
599 0 : & 'Action: initialize scup_speck in your input file, or change printbands.'
600 0 : ABI_ERROR(message)
601 : end if
602 : end if
603 :
604 :
605 : !T
606 : !U
607 : !V
608 : !W
609 : !X
610 : !Y
611 : !Z
612 :
613 : !=======================================================================
614 : !Finished reading in variables - deallocate
615 : !=======================================================================
616 :
617 73 : ABI_FREE(dprarr)
618 73 : ABI_FREE(intarr)
619 :
620 73 : end subroutine invars10scup
621 : !!***
622 :
623 : !!****f* m_scup_dataset/scup_kpath_new
624 : !!
625 : !! NAME
626 : !! scup_kpath_init
627 : !!
628 : !! FUNCTION
629 : !! Initialize the kpath and all other variables SCALE UP needs to plot electronic bands
630 : !! along kpath
631 : !!
632 : !! INPUTS
633 : !! speck = array with special k-points along the path
634 : !! gprimd = reciprocal lattice vectors of cell
635 : !! ndivsm = number of divisions for smallest segment
636 : !!
637 : !! OUTPUT
638 : !! scup_kpath <type(kpath_t)> = kpath_t with all information about kpath
639 : !!
640 : !! NOTES
641 : !! Should be executed by one processor only.
642 : !!
643 : !! m_bz_mesh/kpath_new
644 : !!
645 : !! SOURCE
646 :
647 0 : subroutine scup_kpath_new(speck,rprimd,ndivsm,scup_kpath)
648 :
649 : !Arguments -------------------------------
650 : !scalars
651 : integer,intent(in) :: ndivsm
652 :
653 : !arrays
654 : real(dp),intent(in) :: speck(:,:),rprimd(3,3)
655 : type(kpath_t), intent(out) :: scup_kpath
656 :
657 : !Local variables -------------------------
658 : !Dummy arguments for subroutine 'intagm' to parse input file
659 : !Set routine version number here:
660 : !scalars
661 : integer :: nspeck
662 : !arrays
663 0 : integer,allocatable :: ndivs_tmp(:)
664 : real(dp) :: gprimd(3,3)
665 :
666 : !*********************************************************************
667 :
668 : !Get gprimd
669 0 : call matr3inv(rprimd,gprimd)
670 :
671 : !Create Kpath
672 0 : call scup_kpath%init(speck,gprimd,ndivsm)
673 :
674 : !Change size of scup_kpath%ndivs(:) variable
675 : !from nspeck-1 to nspeck and put 1 to first entry
676 0 : nspeck = size(speck,2)
677 0 : ABI_MALLOC(ndivs_tmp,(nspeck))
678 :
679 : !First entry is always 1
680 0 : ndivs_tmp(1) = 1
681 : !Copy point/per segments
682 0 : ndivs_tmp(2:) = scup_kpath%ndivs(:)
683 :
684 : !Delete original segments
685 0 : ABI_FREE(scup_kpath%ndivs)
686 : !Put new path
687 0 : ABI_MALLOC(scup_kpath%ndivs,(nspeck))
688 0 : scup_kpath%ndivs = ndivs_tmp
689 : !Free temporary array
690 0 : ABI_FREE(ndivs_tmp)
691 :
692 0 : end subroutine scup_kpath_new
693 : !!***
694 :
695 : !!****f* m_scup_dataset/scup_kpath_print
696 : !!
697 : !! NAME
698 : !! scup_kpath_print
699 : !!
700 : !! FUNCTION
701 : !! Print info of kpath provide to SCALE UP
702 : !!
703 : !! INPUTS
704 : !! scup_kpath<type(kpath_t) = kpath_t with all information about kpath
705 : !!
706 : !! OUTPUT
707 : !! Only Printing
708 : !!
709 : !! NOTES
710 : !! Should be executed by one processor only.
711 : !!
712 : !! SOURCE
713 :
714 0 : subroutine scup_kpath_print(scup_kpath)
715 :
716 : !Arguments ------------------------------------
717 : class(kpath_t), intent(in) :: scup_kpath
718 : !Local variables-------------------------------
719 : integer :: unt
720 : ! *************************************************************************
721 :
722 0 : unt = std_out
723 :
724 0 : write(unt,'(a)') ch10
725 0 : write(unt,'(4a)') ' scup_printbands = 1. Printing of electronic bands active',ch10,&
726 0 : ' Kpath information below:',ch10
727 :
728 0 : call scup_kpath%print([std_out])
729 :
730 0 : end subroutine scup_kpath_print
731 : !!***
732 :
733 0 : end module m_scup_dataset
734 : !!***
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