The Elk Code
readinput.f90
Go to the documentation of this file.
1 
2 ! Copyright (C) 2002-2008 J. K. Dewhurst, S. Sharma and C. Ambrosch-Draxl.
3 ! This file is distributed under the terms of the GNU General Public License.
4 ! See the file COPYING for license details.
5 
6 !BOP
7 ! !ROUTINE: readinput
8 ! !INTERFACE:
9 subroutine readinput
10 ! !USES:
11 use modmain
12 use moddftu
13 use modrdm
14 use modphonon
15 use modtest
16 use modrandom
17 use modpw
18 use modtddft
19 use modulr
20 use modvars
21 use modgw
22 use modbog
23 use modw90
24 use modtdhfc
25 use modmpi
26 use modomp
27 use modramdisk
28 ! !DESCRIPTION:
29 ! Reads in the input parameters from the file {\tt elk.in}. Also sets default
30 ! values for the input parameters.
31 !
32 ! !REVISION HISTORY:
33 ! Created September 2002 (JKD)
34 !EOP
35 !BOC
36 implicit none
37 ! local variables
38 logical lv
39 integer is,ia,ias,ios
40 integer i,j,k,l
41 real(8) sc,sc1,sc2,sc3
42 real(8) scx,scy,scz
43 real(8) scu,scu1,scu2,scu3
44 real(8) solscf,zn
45 real(8) axang(4),rot(3,3)
46 real(8) rndavec,v(3),t1
47 character(256) block,symb,str
48 
49 !------------------------!
50 ! default values !
51 !------------------------!
52 ntasks=0
53 avec(:,:)=0.d0
54 avec(1,1)=1.d0
55 avec(2,2)=1.d0
56 avec(3,3)=1.d0
57 davec(:,:)=0.d0
58 sc=1.d0
59 sc1=1.d0
60 sc2=1.d0
61 sc3=1.d0
62 scx=1.d0
63 scy=1.d0
64 scz=1.d0
65 epslat=1.d-6
66 primcell=.false.
67 tshift=.true.
68 ngridk(:)=1
69 dngridk(:)=0
70 vkloff(:)=0.d0
71 autokpt=.false.
72 radkpt=40.d0
73 reducek=1
74 ngridq(:)=-1
75 reduceq=1
76 rgkmax=7.d0
77 drgkmax=0.d0
78 gmaxvr=12.d0
79 dgmaxvr=0.d0
80 lmaxapw=8
81 dlmaxapw=0
82 lmaxo=6
83 dlmaxo=0
84 lmaxi=1
85 fracinr=0.01d0
86 trhonorm=.true.
87 xctype(1)=3
88 xctype(2:3)=0
89 xctsp(1)=3
90 xctsp(2:3)=0
91 ktype(1)=52
92 ktype(2:3)=0
93 stype=3
94 swidth=0.001d0
95 autoswidth=.false.
96 mstar=10.d0
97 epsocc=1.d-10
98 epschg=1.d-3
99 nempty0=4.d0
100 dnempty0=0.d0
101 maxscl=200
102 mixtype=3
103 mixsave=.false.
104 amixpm(1)=0.05d0
105 amixpm(2)=1.d0
106 ! Broyden parameters recommended by M. Meinert
107 mixsdb=5
108 broydpm(1)=0.4d0
109 broydpm(2)=0.15d0
110 mixrho=.false.
111 epspot=1.d-6
112 epsengy=1.d-4
113 epsforce=5.d-3
114 epsstress=2.d-3
115 molecule=.false.
116 nspecies=0
117 natoms(:)=0
118 atposl(:,:,:)=0.d0
119 datposl(:,:,:)=0.d0
120 atposc(:,:,:)=0.d0
121 bfcmt0(:,:,:)=0.d0
122 sppath=''
123 scrpath=''
124 nvp1d=2
125 if (allocated(vvlp1d)) deallocate(vvlp1d)
126 allocate(vvlp1d(3,nvp1d))
127 vvlp1d(:,1)=0.d0
128 vvlp1d(:,2)=1.d0
129 npp1d=200
130 ip01d=1
131 vclp2d(:,:)=0.d0
132 vclp2d(1,1)=1.d0
133 vclp2d(2,2)=1.d0
134 np2d(:)=40
135 vclp3d(:,:)=0.d0
136 vclp3d(1,1)=1.d0
137 vclp3d(2,2)=1.d0
138 vclp3d(3,3)=1.d0
139 np3d(:)=20
140 nwplot=500
141 ngrkf=100
142 nswplot=1
143 wplot(1)=-0.5d0
144 wplot(2)=0.5d0
145 dosocc=.false.
146 tpdos=.true.
147 dosmsum=.false.
148 dosssum=.false.
149 lmirep=.true.
150 spinpol=.false.
151 spinorb=.false.
152 socscf=1.d0
153 bforb=.false.
154 bfdmag=.false.
155 atpopt=1
156 maxatpstp=200
157 tau0atp=0.2d0
158 deltast=0.005d0
159 avecref(:,:)=0.d0
160 latvopt=0
161 maxlatvstp=30
162 tau0latv=0.2d0
163 lradstp=4
164 chgexs=0.d0
165 dchgexs=0.d0
166 scissor=0.d0
167 noptcomp=1
168 ! list of all optical tensor components
169 do k=1,3; do j=1,3; do i=1,3
170  l=(k-1)*9+(j-1)*3+i
171  optcomp(:,l)=[i,j,k]
172 end do; end do; end do
173 optcomp(:,1)=1
174 intraband=.false.
175 evaltol=-1.d0
176 epsband=1.d-12
177 demaxbnd=2.5d0
178 autolinengy=.false.
179 dlefe=-0.1d0
180 autodlefe=.true.
181 deapw=0.2d0
182 delorb=0.05d0
183 bfieldc0(:)=0.d0
184 dbfieldc0(:)=0.d0
185 efieldc(:)=0.d0
186 dmaxefc=1.d6
187 afieldc(:)=0.d0
188 dafieldc(:)=0.d0
189 afspc(:,:)=0.d0
190 dafspc(:,:)=0.d0
191 fsmtype=0
192 momfix(:)=0.d0
193 momfixm=0.d0
194 dmomfix(:)=0.d0
195 mommtfix(:,:,:)=1.d6
196 mommtfixm(:,:)=-1.d0
197 taufsm=0.01d0
198 rmtdelta=0.05d0
199 isgkmax=-1
200 symtype=1
201 deltaph=0.01d0
202 nphwrt=1
203 if (allocated(vqlwrt)) deallocate(vqlwrt)
204 allocate(vqlwrt(3,nphwrt))
205 vqlwrt(:,:)=0.d0
206 notelns=0
207 tforce=.false.
208 maxitoep=400
209 tau0oep=0.1d0
210 nkstlist=1
211 kstlist(:,1)=1
212 vklem(:)=0.d0
213 deltaem=0.025d0
214 ndspem=1
215 nosource=.false.
216 spinsprl=.false.
217 ssdph=.true.
218 vqlss(:)=0.d0
219 dvqlss(:)=0.d0
220 nwrite=0
221 dftu=0
222 inpdftu=1
223 ndftu=0
224 ujdu(:,:)=0.d0
225 fdu(:,:)=0.d0
226 edu(:,:)=0.d0
227 lamdu(:)=0.d0
228 udufix(:)=0.d0
229 dudufix(:)=0.d0
230 tmwrite=.false.
231 rdmxctype=2
232 rdmmaxscl=2
233 maxitn=200
234 maxitc=0
235 taurdmn=0.5d0
236 taurdmc=0.25d0
237 rdmalpha=0.656d0
238 rdmtemp=0.d0
239 reducebf=1.d0
240 ptnucl=.true.
241 tefvr=.true.
242 tefvit=.false.
243 nefvit=2
244 vecql(:)=0.d0
245 mustar=0.15d0
246 sqaxis(1:2)=0.d0
247 sqaxis(3)=1.d0
248 test=.false.
249 spincore=.false.
250 solscf=1.d0
251 emaxelnes=-1.2d0
252 wsfac(1)=-1.1d6; wsfac(2)=1.1d6
253 vhmat(:,:)=0.d0
254 vhmat(1,1)=1.d0
255 vhmat(2,2)=1.d0
256 vhmat(3,3)=1.d0
257 reduceh=.true.
258 hybrid0=.false.
259 hybridc=1.d0
260 ecvcut=-3.5d0
261 esccut=-0.4d0
262 gmaxrf=3.d0
263 mbwgrf=-1
264 emaxrf=1.d6
265 ntemp=40
266 nvbse0=2
267 ncbse0=3
268 nvxbse=0
269 ncxbse=0
270 bsefull=.false.
271 hxbse=.true.
272 hdbse=.true.
273 fxctype=-1
274 fxclrc(1)=0.d0
275 fxclrc(2)=0.d0
276 rndatposc=0.d0
277 rndbfcmt=0.d0
278 rndavec=0.d0
279 c_tb09=0.d0
280 tc_tb09=.false.
281 hmaxvr=20.d0
282 hkmax=12.d0
283 lorbcnd=.false.
284 lorbordc=3
285 nrmtscf=1.d0
286 dnrmtscf=0.d0
287 lmaxdb=3
288 epsdev=0.0025d0
289 npmae0=-1
290 wrtvars=.false.
291 ftmtype=0
292 ntmfix=0
293 tauftm=0.1d0
294 cmagz=.false.
295 axang(:)=0.d0
296 dncgga=1.d-8
297 tstime=1000.d0
298 dtimes=0.1d0
299 npulse=0
300 nramp=0
301 nstep=0
302 ntswrite(1)=500
303 ntswrite(2)=1
304 nxoapwlo=0
305 nxlo=0
306 tdrho1d=.false.
307 tdrho2d=.false.
308 tdrho3d=.false.
309 tdmag1d=.false.
310 tdmag2d=.false.
311 tdmag3d=.false.
312 tdjr1d=.false.
313 tdjr2d=.false.
314 tdjr3d=.false.
315 tddos=.false.
316 tdlsj=.false.
317 tdjtk=.false.
318 tdxrmk=.false.
319 rndevt0=0.d0
320 sxcscf=1.d0
321 dsxcscf=0.d0
322 avecu(:,:)=0.d0
323 avecu(1,1)=1.d0
324 avecu(2,2)=1.d0
325 avecu(3,3)=1.d0
326 scu=1.d0
327 scu1=1.d0
328 scu2=1.d0
329 scu3=1.d0
330 q0cut=0.d0
331 ngridkpa(:)=-1
332 rndbfcu=0.d0
333 bfieldcu(:)=0.d0
334 efieldcu(:)=0.d0
335 tplotq0=.true.
336 trdvclr=.false.
337 trdbfcr=.false.
338 wmaxgw=-10.d0
339 tsediag=.false.
340 actype=10
341 npole=3
342 nspade=100
343 tfav0=.true.
344 rmtscf=1.d0
345 mrmtav=0
346 rmtall=-1.d0
347 maxthd=0
348 maxthd1=0
349 maxthdmkl=0
350 maxlvl=4
351 tdphi=0.d0
352 thetamld=45.d0*pi/180.d0
353 ntsbackup=0
354 ! Wannier90 variables
355 seedname='wannier'
356 num_wann=0
357 num_bands=0
358 num_iter=500
359 dis_num_iter=500
360 trial_step=1.d-3
361 nxlwin=0
362 wrtunk=.false.
363 tbdip=.false.
364 tjr=.false.
365 tauefm=0.01d0
366 epsefm=1.d-6
367 ehfb=1.d0
368 t0gclq0=.false.
369 tafindt=.false.
370 afindpm(:)=0.d0
371 afindpm(2)=1.d0
372 nkspolar=4
373 ntsforce=100
374 wphcut=1.d-6
375 ephscf(1)=8.d0
376 ephscf(2)=0.02d0
377 anomalous=.false.
378 tephde=.false.
379 bdiag=.false.
380 ecutb=0.001d0
381 ediag=.false.
382 pwxpsn=2
383 ramdisk=.true.
384 wrtdsk=.true.
385 epsdmat=1.d-8
386 tm3vdl=.false.
387 batch=.false.
388 tafspt=.false.
389 tbaspat=.false.
390 trdatdv=.false.
391 atdfc=0.d0
392 maxforce=-1.d0
393 msmgmt=0
394 ntsorth=1000
395 deltabf=0.5d0
396 jtconst0=.false.
397 trmt0=.true.
398 ksgwrho=.false.
399 npfftg=4
400 npfftgc=4
401 npfftq=4
402 npfftw=4
403 tphnat=.false.
404 ecutthc=0.01d0
405 tbdipu=.false.
406 bdipscf=1.d0
407 
408 !--------------------------!
409 ! read from elk.in !
410 !--------------------------!
411 open(50,file='elk.in',status='OLD',form='FORMATTED',iostat=ios)
412 if (ios /= 0) then
413  write(*,*)
414  write(*,'("Error(readinput): error opening elk.in")')
415  write(*,*)
416  stop
417 end if
418 10 continue
419 read(50,*,end=30) block
420 ! check for a comment
421 if ((block(1:1) == '!').or.(block(1:1) == '#')) goto 10
422 select case(trim(block))
423 case('tasks')
424  do i=1,maxtasks
425  read(50,'(A)',err=20) str
426  if (trim(str) == '') then
427  if (i == 1) then
428  write(*,*)
429  write(*,'("Error(readinput): no tasks to perform")')
430  write(*,*)
431  stop
432  end if
433  ntasks=i-1
434  goto 10
435  end if
436  read(str,*,iostat=ios) tasks(i)
437  if (ios /= 0) then
438  write(*,*)
439  write(*,'("Error(readinput): error reading tasks")')
440  write(*,'("(blank line required after tasks block)")')
441  write(*,*)
442  stop
443  end if
444  end do
445  write(*,*)
446  write(*,'("Error(readinput): too many tasks")')
447  write(*,'("Adjust maxtasks in modmain and recompile code")')
448  write(*,*)
449  stop
450 case('species')
451 ! generate a species file
452  call genspecies(50)
453 case('fspecies')
454 ! generate fractional species files
455  do is=1,maxspecies
456  read(50,'(A)',err=20) str
457  if (trim(str) == '') goto 10
458  read(str,*,iostat=ios) zn,symb
459  if (ios /= 0) then
460  write(*,*)
461  write(*,'("Error(readinput): error reading fractional species")')
462  write(*,'("(blank line required after fspecies block)")')
463  write(*,*)
464  stop
465  end if
466  if (zn > 0.d0) then
467  write(*,*)
468  write(*,'("Error(readinput): fractional nuclear Z > 0 : ",G18.10)') zn
469  write(*,*)
470  stop
471  end if
472  call genfspecies(zn,symb)
473  end do
474  write(*,*)
475  write(*,'("Error(readinput): too many fractional nucleus species")')
476  write(*,*)
477  stop
478 case('avec')
479  do i=1,3
480  read(50,'(A)',err=20) str
481  read(str,*,err=20) avec(:,i)
482  read(str,*,iostat=ios) avec(:,i),davec(:,i)
483  end do
484 case('scale')
485  read(50,*,err=20) sc
486 case('scale1')
487  read(50,*,err=20) sc1
488 case('scale2')
489  read(50,*,err=20) sc2
490 case('scale3')
491  read(50,*,err=20) sc3
492 case('scalex')
493  read(50,*,err=20) scx
494 case('scaley')
495  read(50,*,err=20) scy
496 case('scalez')
497  read(50,*,err=20) scz
498 case('epslat')
499  read(50,*,err=20) epslat
500  if (epslat <= 0.d0) then
501  write(*,*)
502  write(*,'("Error(readinput): epslat <= 0 : ",G18.10)') epslat
503  write(*,*)
504  stop
505  end if
506 case('primcell')
507  read(50,*,err=20) primcell
508 case('tshift')
509  read(50,*,err=20) tshift
510 case('autokpt')
511  read(50,*,err=20) autokpt
512 case('radkpt')
513  read(50,*,err=20) radkpt
514  if (radkpt <= 0.d0) then
515  write(*,*)
516  write(*,'("Error(readinput): radkpt <= 0 : ",G18.10)') radkpt
517  write(*,*)
518  stop
519  end if
520 case('ngridk')
521  read(50,'(A)',err=20) str
522  read(str,*,err=20) ngridk(:)
523  read(str,*,iostat=ios) ngridk(:),dngridk(:)
524  if (any(ngridk(:) < 1)) then
525  write(*,*)
526  write(*,'("Error(readinput): invalid ngridk :",3(X,I0))') ngridk
527  write(*,*)
528  stop
529  end if
530  autokpt=.false.
531 case('vkloff')
532  read(50,*,err=20) vkloff(:)
533  if (any(vkloff(:) < 0.d0).or.any(vkloff(:) >= 1.d0)) then
534  write(*,*)
535  write(*,'("Error(readinput): vkloff components should be in [0,1) : ",&
536  &3G18.10)') vkloff
537  write(*,*)
538  stop
539  end if
540 case('reducek')
541  read(50,*,err=20) reducek
542 case('ngridq')
543  read(50,*,err=20) ngridq(:)
544  if (any(ngridq(:) < 1)) then
545  write(*,*)
546  write(*,'("Error(readinput): invalid ngridq :",3(X,I0))') ngridq
547  write(*,*)
548  stop
549  end if
550 case('reduceq')
551  read(50,*,err=20) reduceq
552 case('rgkmax')
553  read(50,'(A)',err=20) str
554  read(str,*,err=20) rgkmax
555  read(str,*,iostat=ios) rgkmax,drgkmax
556  if (rgkmax <= 0.d0) then
557  write(*,*)
558  write(*,'("Error(readinput): rgkmax <= 0 : ",G18.10)') rgkmax
559  write(*,*)
560  stop
561  end if
562 case('gmaxvr')
563  read(50,'(A)',err=20) str
564  read(str,*,err=20) gmaxvr
565  read(str,*,iostat=ios) gmaxvr,dgmaxvr
566 case('lmaxapw')
567  read(50,'(A)',err=20) str
568  read(str,*,err=20) lmaxapw
569  read(str,*,iostat=ios) lmaxapw,dlmaxapw
570  if (lmaxapw < 0) then
571  write(*,*)
572  write(*,'("Error(readinput): lmaxapw < 0 : ",I0)') lmaxapw
573  write(*,*)
574  stop
575  end if
576  if (lmaxapw >= maxlapw) then
577  write(*,*)
578  write(*,'("Error(readinput): lmaxapw too large : ",I0)') lmaxapw
579  write(*,'("Adjust maxlapw in modmain and recompile code")')
580  write(*,*)
581  stop
582  end if
583 case('lmaxo','lmaxvr')
584  read(50,'(A)',err=20) str
585  read(str,*,err=20) lmaxo
586  read(str,*,iostat=ios) lmaxo,dlmaxo
587  if (lmaxo < 3) then
588  write(*,*)
589  write(*,'("Error(readinput): lmaxo < 3 : ",I0)') lmaxo
590  write(*,*)
591  stop
592  end if
593 case('lmaxi','lmaxinr')
594  read(50,*,err=20) lmaxi
595  if (lmaxi < 1) then
596  write(*,*)
597  write(*,'("Error(readinput): lmaxi < 1 : ",I0)') lmaxi
598  write(*,*)
599  stop
600  end if
601 case('lmaxmat')
602  read(50,*,err=20)
603  write(*,'("Info(readinput): variable ''lmaxmat'' is no longer used")')
604 case('fracinr')
605  read(50,*,err=20) fracinr
606 case('trhonorm')
607  read(50,*,err=20) trhonorm
608 case('spinpol')
609  read(50,*,err=20) spinpol
610 case('spinorb')
611  read(50,*,err=20) spinorb
612 case('socscf')
613  read(50,*,err=20) socscf
614  if (socscf < 0.d0) then
615  write(*,*)
616  write(*,'("Error(readinput): socscf < 0 : ",G18.10)') socscf
617  write(*,*)
618  stop
619  end if
620 case('bforb')
621  read(50,*,err=20) bforb
622 case('bfdmag')
623  read(50,*,err=20) bfdmag
624 case('xctype')
625  read(50,'(A)',err=20) str
626  str=trim(str)//' 0 0'
627  read(str,*,err=20) xctype(:)
628 case('xctsp')
629  read(50,'(A)',err=20) str
630  str=trim(str)//' 0 0'
631  read(str,*,err=20) xctsp(:)
632 case('ktype')
633  read(50,'(A)',err=20) str
634  str=trim(str)//' 0 0'
635  read(str,*,err=20) ktype(:)
636  if (ktype(3) /= 0) then
637  write(*,*)
638  write(*,'("Error(readinput): ktype(3) should be zero : ",I0)') ktype(3)
639  write(*,*)
640  stop
641  end if
642 case('stype')
643  read(50,*,err=20) stype
644 case('swidth')
645  read(50,*,err=20) swidth
646  if (swidth < 1.d-9) then
647  write(*,*)
648  write(*,'("Error(readinput): swidth too small or negative : ",G18.10)') &
649  swidth
650  write(*,*)
651  stop
652  end if
653 case('autoswidth')
654  read(50,*,err=20) autoswidth
655 case('mstar')
656  read(50,*,err=20) mstar
657  if (mstar <= 0.d0) then
658  write(*,*)
659  write(*,'("Error(readinput): mstar <= 0 : ",G18.10)') mstar
660  write(*,*)
661  stop
662  end if
663 case('epsocc')
664  read(50,*,err=20) epsocc
665  if (epsocc <= 0.d0) then
666  write(*,*)
667  write(*,'("Error(readinput): epsocc <= 0 : ",G18.10)') epsocc
668  write(*,*)
669  stop
670  end if
671 case('epschg')
672  read(50,*,err=20) epschg
673  if (epschg <= 0.d0) then
674  write(*,*)
675  write(*,'("Error(readinput): epschg <= 0 : ",G18.10)') epschg
676  write(*,*)
677  stop
678  end if
679 case('nempty','nempty0')
680  read(50,'(A)',err=20) str
681  read(str,*,err=20) nempty0
682  read(str,*,iostat=ios) nempty0,dnempty0
683  if (nempty0 <= 0.d0) then
684  write(*,*)
685  write(*,'("Error(readinput): nempty <= 0 : ",G18.10)') nempty0
686  write(*,*)
687  stop
688  end if
689 case('mixtype')
690  read(50,*,err=20) mixtype
691 case('mixsave')
692  read(50,*,err=20) mixsave
693 case('amixpm','beta0','betamax')
694  if (trim(block) == 'amixpm') then
695  read(50,*,err=20) amixpm(:)
696  else if (trim(block) == 'beta0') then
697  read(50,*,err=20) amixpm(1)
698  else
699  read(50,*,err=20) amixpm(2)
700  end if
701  if (amixpm(1) < 0.d0) then
702  write(*,*)
703  write(*,'("Error(readinput): beta0 [amixpm(1)] < 0 : ",G18.10)') amixpm(1)
704  write(*,*)
705  stop
706  end if
707  if ((amixpm(2) < 0.d0).or.(amixpm(2) > 1.d0)) then
708  write(*,*)
709  write(*,'("Error(readinput): betamax [amixpm(2)] not in [0,1] : ",G18.10)')&
710  amixpm(2)
711  write(*,*)
712  stop
713  end if
714 case('mixsdb')
715  read(50,*,err=20) mixsdb
716  if (mixsdb < 2) then
717  write(*,*)
718  write(*,'("Error(readinput): mixsdb < 2 : ",I0)') mixsdb
719  write(*,*)
720  stop
721  end if
722 case('broydpm')
723  read(50,*,err=20) broydpm(:)
724  if ((broydpm(1) < 0.d0).or.(broydpm(1) > 1.d0).or. &
725  (broydpm(2) < 0.d0).or.(broydpm(2) > 1.d0)) then
726  write(*,*)
727  write(*,'("Error(readinput): invalid Broyden mixing parameters : ",&
728  &2G18.10)') broydpm
729  write(*,*)
730  stop
731  end if
732 case('mixrho')
733  read(50,*,err=20) mixrho
734 case('maxscl')
735  read(50,*,err=20) maxscl
736  if (maxscl < 0) then
737  write(*,*)
738  write(*,'("Error(readinput): maxscl < 0 : ",I0)') maxscl
739  write(*,*)
740  stop
741  end if
742 case('epspot')
743  read(50,*,err=20) epspot
744 case('epsengy')
745  read(50,*,err=20) epsengy
746 case('epsforce')
747  read(50,*,err=20) epsforce
748 case('epsstress')
749  read(50,*,err=20) epsstress
750 case('sppath')
751  read(50,*,err=20) sppath
752  sppath=adjustl(sppath)
753 case('scrpath')
754  read(50,*,err=20) scrpath
755 case('molecule')
756  read(50,*,err=20) molecule
757 case('atoms')
758  read(50,*,err=20) nspecies
759  if (nspecies < 1) then
760  write(*,*)
761  write(*,'("Error(readinput): nspecies < 1 : ",I0)') nspecies
762  write(*,*)
763  stop
764  end if
765  if (nspecies > maxspecies) then
766  write(*,*)
767  write(*,'("Error(readinput): nspecies too large : ",I0)') nspecies
768  write(*,'("Adjust maxspecies in modmain and recompile code")')
769  write(*,*)
770  stop
771  end if
772  do is=1,nspecies
773  read(50,*,err=20) spfname(is)
774  spfname(is)=adjustl(spfname(is))
775  read(50,*,err=20) natoms(is)
776  if (natoms(is) < 1) then
777  write(*,*)
778  write(*,'("Error(readinput): natoms < 1 : ",I0)') natoms(is)
779  write(*,'(" for species ",I0)') is
780  write(*,*)
781  stop
782  end if
783  if (natoms(is) > maxatoms) then
784  write(*,*)
785  write(*,'("Error(readinput): natoms too large : ",I0)') natoms(is)
786  write(*,'(" for species ",I0)') is
787  write(*,'("Adjust maxatoms in modmain and recompile code")')
788  write(*,*)
789  stop
790  end if
791  do ia=1,natoms(is)
792  read(50,'(A)',err=20) str
793  read(str,*,err=20) atposl(:,ia,is)
794  read(str,*,iostat=ios) atposl(:,ia,is),bfcmt0(:,ia,is),datposl(:,ia,is)
795  end do
796  end do
797 case('plot1d')
798  read(50,*,err=20) nvp1d,npp1d
799  if (nvp1d < 1) then
800  write(*,*)
801  write(*,'("Error(readinput): nvp1d < 1 : ",I0)') nvp1d
802  write(*,*)
803  stop
804  end if
805  if (npp1d < nvp1d) then
806  write(*,*)
807  write(*,'("Error(readinput): npp1d < nvp1d :",2(X,I0))') npp1d,nvp1d
808  write(*,*)
809  stop
810  end if
811  if (allocated(vvlp1d)) deallocate(vvlp1d)
812  allocate(vvlp1d(3,nvp1d))
813  do i=1,nvp1d
814  read(50,*,err=20) vvlp1d(:,i)
815  end do
816 case('ip01d')
817  read(50,*,err=20) ip01d
818  if (ip01d < 1) then
819  write(*,*)
820  write(*,'("Error(readinput): ip01d < 1 : ",I0)') ip01d
821  write(*,*)
822  stop
823  end if
824 case('plot2d')
825  read(50,*,err=20) vclp2d(:,0)
826  read(50,*,err=20) vclp2d(:,1)
827  read(50,*,err=20) vclp2d(:,2)
828  read(50,*,err=20) np2d(:)
829  if ((np2d(1) < 1).or.(np2d(2) < 1)) then
830  write(*,*)
831  write(*,'("Error(readinput): np2d < 1 :",2(X,I0))') np2d
832  write(*,*)
833  stop
834  end if
835 case('plot3d')
836  read(50,*,err=20) vclp3d(:,0)
837  read(50,*,err=20) vclp3d(:,1)
838  read(50,*,err=20) vclp3d(:,2)
839  read(50,*,err=20) vclp3d(:,3)
840  read(50,*,err=20) np3d(:)
841  if ((np3d(1) < 1).or.(np3d(2) < 1).or.(np3d(3) < 1)) then
842  write(*,*)
843  write(*,'("Error(readinput): np3d < 1 :",3(X,I0))') np3d
844  write(*,*)
845  stop
846  end if
847 case('wplot','dos')
848  read(50,*,err=20) nwplot,ngrkf,nswplot
849  if (nwplot < 2) then
850  write(*,*)
851  write(*,'("Error(readinput): nwplot < 2 : ",I0)') nwplot
852  write(*,*)
853  stop
854  end if
855  if (ngrkf < 1) then
856  write(*,*)
857  write(*,'("Error(readinput): ngrkf < 1 : ",I0)') ngrkf
858  write(*,*)
859  stop
860  end if
861  if (nswplot < 0) then
862  write(*,*)
863  write(*,'("Error(readinput): nswplot < 0 : ",I0)') nswplot
864  write(*,*)
865  stop
866  end if
867  read(50,*,err=20) wplot(:)
868  if (wplot(1) > wplot(2)) then
869  write(*,*)
870  write(*,'("Error(readinput): wplot(1) > wplot(2) : ",2G18.10)') wplot
871  write(*,*)
872  stop
873  end if
874 case('dosocc')
875  read(50,*,err=20) dosocc
876 case('tpdos')
877  read(50,*,err=20) tpdos
878 case('dosmsum')
879  read(50,*,err=20) dosmsum
880 case('dosssum')
881  read(50,*,err=20) dosssum
882 case('lmirep')
883  read(50,*,err=20) lmirep
884 case('atpopt')
885  read(50,*,err=20) atpopt
886 case('maxatpstp','maxatmstp')
887  read(50,*,err=20) maxatpstp
888  if (maxatpstp < 1) then
889  write(*,*)
890  write(*,'("Error(readinput): maxatpstp < 1 : ",I0)') maxatpstp
891  write(*,*)
892  stop
893  end if
894 case('tau0atp','tau0atm')
895  read(50,*,err=20) tau0atp
896 case('deltast')
897  read(50,*,err=20) deltast
898  if (deltast <= 0.d0) then
899  write(*,*)
900  write(*,'("Error(readinput): deltast <= 0 : ",G18.10)') deltast
901  write(*,*)
902  stop
903  end if
904 case('avecref')
905  read(50,*,err=20) avecref(:,1)
906  read(50,*,err=20) avecref(:,2)
907  read(50,*,err=20) avecref(:,3)
908 case('latvopt')
909  read(50,*,err=20) latvopt
910 case('maxlatvstp')
911  read(50,*,err=20) maxlatvstp
912  if (maxlatvstp < 1) then
913  write(*,*)
914  write(*,'("Error(readinput): maxlatvstp < 1 : ",I0)') maxlatvstp
915  write(*,*)
916  stop
917  end if
918 case('tau0latv')
919  read(50,*,err=20) tau0latv
920 case('nstfsp')
921  read(50,*,err=20)
922  write(*,'("Info(readinput): variable ''nstfsp'' is no longer used")')
923 case('lradstp')
924  read(50,*,err=20) lradstp
925  if (lradstp < 1) then
926  write(*,*)
927  write(*,'("Error(readinput): lradstp < 1 : ",I0)') lradstp
928  write(*,*)
929  stop
930  end if
931 case('chgexs')
932  read(50,'(A)',err=20) str
933  read(str,*,err=20) chgexs
934  read(str,*,iostat=ios) chgexs,dchgexs
935 case('nprad')
936  read(50,*,err=20)
937  write(*,'("Info(readinput): variable ''nprad'' is no longer used")')
938 case('scissor')
939  read(50,*,err=20) scissor
940 case('noptcomp')
941  read(50,*,err=20) noptcomp
942  if ((noptcomp < 1).or.(noptcomp > 27)) then
943  write(*,*)
944  write(*,'("Error(readinput): noptcomp should be from 1 to 27 : ",I0)') &
945  noptcomp
946  write(*,*)
947  stop
948  end if
949 case('optcomp')
950  do i=1,27
951  read(50,'(A)',err=20) str
952  if (trim(str) == '') then
953  if (i == 1) then
954  write(*,*)
955  write(*,'("Error(readinput): empty optical component list")')
956  write(*,*)
957  stop
958  end if
959  noptcomp=i-1
960  goto 10
961  end if
962  str=trim(str)//' 1 1'
963  read(str,*,iostat=ios) optcomp(:,i)
964  if (ios /= 0) then
965  write(*,*)
966  write(*,'("Error(readinput): error reading optical component list")')
967  write(*,'("(blank line required after optcomp block)")')
968  write(*,*)
969  stop
970  end if
971  if (any(optcomp(:,i) < 1).or.any(optcomp(:,i) > 3)) then
972  write(*,*)
973  write(*,'("Error(readinput): invalid optcomp :",3(X,I0))') optcomp(:,i)
974  write(*,*)
975  stop
976  end if
977  end do
978  write(*,*)
979  write(*,'("Error(readinput): optical component list too long")')
980  write(*,*)
981  stop
982 case('intraband')
983  read(50,*,err=20) intraband
984 case('evaltol')
985  read(50,*,err=20) evaltol
986 case('deband')
987  read(50,*,err=20)
988  write(*,'("Info(readinput): variable ''deband'' is no longer used")')
989 case('epsband')
990  read(50,*,err=20) epsband
991  if (epsband <= 0.d0) then
992  write(*,*)
993  write(*,'("Error(readinput): epsband <= 0 : ",G18.10)') epsband
994  write(*,*)
995  stop
996  end if
997 case('demaxbnd')
998  read(50,*,err=20) demaxbnd
999  if (demaxbnd <= 0.d0) then
1000  write(*,*)
1001  write(*,'("Error(readinput): demaxbnd <= 0 : ",G18.10)') demaxbnd
1002  write(*,*)
1003  stop
1004  end if
1005 case('autolinengy')
1006  read(50,*,err=20) autolinengy
1007 case('dlefe')
1008  read(50,*,err=20) dlefe
1009 case('autodlefe')
1010  read(50,*,err=20) autodlefe
1011 case('deapw')
1012  read(50,*,err=20) deapw
1013  if (abs(deapw) < 1.d-8) then
1014  write(*,*)
1015  write(*,'("Error(readinput): invalid deapw : ",G18.10)') deapw
1016  write(*,*)
1017  stop
1018  end if
1019 case('delorb')
1020  read(50,*,err=20) delorb
1021  if (abs(delorb) < 1.d-8) then
1022  write(*,*)
1023  write(*,'("Error(readinput): invalid delorb : ",G18.10)') delorb
1024  write(*,*)
1025  stop
1026  end if
1027 case('bfieldc')
1028  read(50,'(A)',err=20) str
1029  read(str,*,err=20) bfieldc0(:)
1030  read(str,*,iostat=ios) bfieldc0(:),dbfieldc0(:)
1031 case('efieldc')
1032  read(50,*,err=20) efieldc(:)
1033 case('dmaxefc')
1034  read(50,*,err=20) dmaxefc
1035  if (dmaxefc < 0) then
1036  write(*,*)
1037  write(*,'("Error(readinput): dmaxefc < 0 : ",G18.10)') dmaxefc
1038  write(*,*)
1039  stop
1040  end if
1041 case('afieldc')
1042  read(50,'(A)',err=20) str
1043  read(str,*,err=20) afieldc(:)
1044  read(str,*,iostat=ios) afieldc(:),dafieldc(:)
1045 case('afspc')
1046  do i=1,3
1047  read(50,'(A)',err=20) str
1048  read(str,*,err=20) afspc(i,:)
1049  read(str,*,iostat=ios) afspc(i,:),dafspc(i,:)
1050  end do
1051 case('fsmtype','fixspin')
1052  read(50,*,err=20) fsmtype
1053 case('momfix')
1054  read(50,'(A)',err=20) str
1055  read(str,*,err=20) momfix(:)
1056  read(str,*,iostat=ios) momfix(:),dmomfix(:)
1057 case('momfixm')
1058  read(50,*,err=20) momfixm
1059  if (momfixm < 0.d0) then
1060  write(*,*)
1061  write(*,'("Error(readinput): momfixm < 0 : ",G18.10)') momfixm
1062  write(*,*)
1063  stop
1064  end if
1065 case('mommtfix')
1066  do ias=1,maxspecies*maxatoms
1067  read(50,'(A)',err=20) str
1068  if (trim(str) == '') goto 10
1069  read(str,*,iostat=ios) is,ia,mommtfix(:,ia,is)
1070  if (ios /= 0) then
1071  write(*,*)
1072  write(*,'("Error(readinput): error reading muffin-tin fixed spin &
1073  &moments")')
1074  write(*,'("(blank line required after mommtfix block)")')
1075  write(*,*)
1076  stop
1077  end if
1078  end do
1079 case('mommtfixm')
1080  do ias=1,maxspecies*maxatoms
1081  read(50,'(A)',err=20) str
1082  if (trim(str) == '') goto 10
1083  read(str,*,iostat=ios) is,ia,mommtfixm(ia,is)
1084  if (ios /= 0) then
1085  write(*,*)
1086  write(*,'("Error(readinput): error reading muffin-tin fixed spin &
1087  &moment magnitudes")')
1088  write(*,'("(blank line required after mommtfixm block)")')
1089  write(*,*)
1090  stop
1091  end if
1092  end do
1093 case('taufsm')
1094  read(50,*,err=20) taufsm
1095  if (taufsm < 0.d0) then
1096  write(*,*)
1097  write(*,'("Error(readinput): taufsm < 0 : ",G18.10)') taufsm
1098  write(*,*)
1099  stop
1100  end if
1101 case('autormt')
1102  read(50,*,err=20)
1103  write(*,'("Info(readinput): variable ''autormt'' is no longer used")')
1104 case('rmtdelta')
1105  read(50,*,err=20) rmtdelta
1106  if (rmtdelta < 0.d0) then
1107  write(*,*)
1108  write(*,'("Warning(readinput): rmtdelta < 0 : ",G18.10)') rmtdelta
1109  end if
1110 case('isgkmax')
1111  read(50,*,err=20) isgkmax
1112 case('nosym')
1113  read(50,*,err=20) lv
1114  if (lv) symtype=0
1115 case('symtype')
1116  read(50,*,err=20) symtype
1117  if ((symtype < 0).or.(symtype > 2)) then
1118  write(*,*)
1119  write(*,'("Error(readinput): symtype not defined : ",I0)') symtype
1120  write(*,*)
1121  stop
1122  end if
1123 case('deltaph')
1124  read(50,*,err=20) deltaph
1125  if (deltaph <= 0.d0) then
1126  write(*,*)
1127  write(*,'("Error(readinput): deltaph <= 0 : ",G18.10)') deltaph
1128  write(*,*)
1129  stop
1130  end if
1131 case('phwrite')
1132  read(50,*,err=20) nphwrt
1133  if (nphwrt < 1) then
1134  write(*,*)
1135  write(*,'("Error(readinput): nphwrt < 1 : ",I0)') nphwrt
1136  write(*,*)
1137  stop
1138  end if
1139  if (allocated(vqlwrt)) deallocate(vqlwrt)
1140  allocate(vqlwrt(3,nphwrt))
1141  do i=1,nphwrt
1142  read(50,*,err=20) vqlwrt(:,i)
1143  end do
1144 case('notes')
1145  if (allocated(notes)) deallocate(notes)
1146  allocate(notes(0))
1147  notelns=0
1148  do
1149  read(50,'(A)') str
1150  if (trim(str) == '') goto 10
1151  notes=[notes(1:notelns),str]
1152  notelns=notelns+1
1153  end do
1154 case('tforce')
1155  read(50,*,err=20) tforce
1156 case('tfibs')
1157  read(50,*,err=20)
1158  write(*,'("Info(readinput): variable ''tfibs'' is no longer used")')
1159 case('maxitoep')
1160  read(50,*,err=20) maxitoep
1161  if (maxitoep < 1) then
1162  write(*,*)
1163  write(*,'("Error(readinput): maxitoep < 1 : ",I0)') maxitoep
1164  write(*,*)
1165  stop
1166  end if
1167 case('tauoep')
1168  read(50,*,err=20)
1169  write(*,'("Info(readinput): variable ''tauoep'' is no longer used")')
1170 case('tau0oep')
1171  read(50,*,err=20) tau0oep
1172  if (tau0oep < 0.d0) then
1173  write(*,*)
1174  write(*,'("Error(readinput): tau0oep < 0 : ",G18.10)') tau0oep
1175  write(*,*)
1176  stop
1177  end if
1178 case('kstlist')
1179  do i=1,maxkst
1180  read(50,'(A)',err=20) str
1181  if (trim(str) == '') then
1182  if (i == 1) then
1183  write(*,*)
1184  write(*,'("Error(readinput): empty k-point and state list")')
1185  write(*,*)
1186  stop
1187  end if
1188  nkstlist=i-1
1189  goto 10
1190  end if
1191  str=trim(str)//' 1'
1192  read(str,*,iostat=ios) kstlist(:,i)
1193  if (ios /= 0) then
1194  write(*,*)
1195  write(*,'("Error(readinput): error reading k-point and state list")')
1196  write(*,'("(blank line required after kstlist block)")')
1197  write(*,*)
1198  stop
1199  end if
1200  end do
1201  write(*,*)
1202  write(*,'("Error(readinput): k-point and state list too long")')
1203  write(*,*)
1204  stop
1205 case('vklem')
1206  read(50,*,err=20) vklem
1207 case('deltaem')
1208  read(50,*,err=20) deltaem
1209  if (deltaem <= 0.d0) then
1210  write(*,*)
1211  write(*,'("Error(readinput): deltaem <= 0 : ",G18.10)') deltaem
1212  write(*,*)
1213  stop
1214  end if
1215 case('ndspem')
1216  read(50,*,err=20) ndspem
1217  if ((ndspem < 1).or.(ndspem > 4)) then
1218  write(*,*)
1219  write(*,'("Error(readinput): ndspem out of range : ",I0)') ndspem
1220  write(*,*)
1221  stop
1222  end if
1223 case('nosource')
1224  read(50,*,err=20) nosource
1225 case('spinsprl')
1226  read(50,*,err=20) spinsprl
1227 case('ssdph')
1228  read(50,*,err=20) ssdph
1229 case('vqlss')
1230  read(50,'(A)',err=20) str
1231  read(str,*,err=20) vqlss
1232  read(str,*,iostat=ios) vqlss,dvqlss
1233 case('nwrite')
1234  read(50,*,err=20) nwrite
1235 case('DFT+U','dft+u','lda+u')
1236  read(50,*,err=20) dftu,inpdftu
1237  do i=1,maxdftu
1238  read(50,'(A)',err=20) str
1239  if (trim(str) == '') then
1240  ndftu=i-1
1241  goto 10
1242  end if
1243  select case(inpdftu)
1244  case(1)
1245  read(str,*,iostat=ios) is,l,ujdu(1:2,i)
1246  case(2)
1247  read(str,*,iostat=ios) is,l,(fdu(k,i),k=0,2*l,2)
1248  case(3)
1249  read(str,*,iostat=ios) is,l,(edu(k,i),k=0,l)
1250  case(4)
1251  read(str,*,iostat=ios) is,l,lamdu(i)
1252  case(5)
1253  read(str,*,iostat=ios) is,l,udufix(i),dudufix(i)
1254  read(str,*,iostat=ios) is,l,udufix(i)
1255  case default
1256  write(*,*)
1257  write(*,'("Error(readinput): invalid inpdftu : ",I0)') inpdftu
1258  write(*,*)
1259  stop
1260  end select
1261  if (ios /= 0) then
1262  write(*,*)
1263  write(*,'("Error(readinput): error reading DFT+U parameters")')
1264  write(*,'("(blank line required after dft+u block)")')
1265  write(*,*)
1266  stop
1267  end if
1268  if ((is < 1).or.(is >= maxspecies)) then
1269  write(*,*)
1270  write(*,'("Error(readinput): invalid species number in dft+u block : ", &
1271  &I0)') is
1272  write(*,*)
1273  stop
1274  end if
1275  if (l < 0) then
1276  write(*,*)
1277  write(*,'("Error(readinput): l < 0 in dft+u block : ",I0)') l
1278  write(*,*)
1279  stop
1280  end if
1281  if (l > lmaxdm) then
1282  write(*,*)
1283  write(*,'("Error(readinput): l > lmaxdm in dft+u block :",2(X,I0))') l, &
1284  lmaxdm
1285  write(*,*)
1286  stop
1287  end if
1288 ! check for repeated entries
1289  do j=1,i-1
1290  if ((is == isldu(1,j)).and.(l == isldu(2,j))) then
1291  write(*,*)
1292  write(*,'("Error(readinput): repeated entry in DFT+U block")')
1293  write(*,*)
1294  stop
1295  end if
1296  end do
1297  isldu(1,i)=is
1298  isldu(2,i)=l
1299  end do
1300  write(*,*)
1301  write(*,'("Error(readinput): too many DFT+U entries")')
1302  write(*,'("Adjust maxdftu in modmain and recompile code")')
1303  write(*,*)
1304  stop
1305 case('tmwrite','tmomlu')
1306  read(50,*,err=20) tmwrite
1307 case('readadu','readalu')
1308  read(50,*,err=20)
1309  write(*,'("Info(readinput): variable ''readadu'' is no longer used")')
1310 case('rdmxctype')
1311  read(50,*,err=20) rdmxctype
1312 case('rdmmaxscl')
1313  read(50,*,err=20) rdmmaxscl
1314  if (rdmmaxscl < 0) then
1315  write(*,*)
1316  write(*,'("Error(readinput): rdmmaxscl < 0 : ",I0)') rdmmaxscl
1317  write(*,*)
1318  end if
1319 case('maxitn')
1320  read(50,*,err=20) maxitn
1321 case('maxitc')
1322  read(50,*,err=20) maxitc
1323 case('taurdmn')
1324  read(50,*,err=20) taurdmn
1325  if (taurdmn < 0.d0) then
1326  write(*,*)
1327  write(*,'("Error(readinput): taurdmn < 0 : ",G18.10)') taurdmn
1328  write(*,*)
1329  stop
1330  end if
1331 case('taurdmc')
1332  read(50,*,err=20) taurdmc
1333  if (taurdmc < 0.d0) then
1334  write(*,*)
1335  write(*,'("Error(readinput): taurdmc < 0 : ",G18.10)') taurdmc
1336  write(*,*)
1337  stop
1338  end if
1339 case('rdmalpha')
1340  read(50,*,err=20) rdmalpha
1341  if ((rdmalpha <= 0.d0).or.(rdmalpha >= 1.d0)) then
1342  write(*,*)
1343  write(*,'("Error(readinput): rdmalpha not in (0,1) : ",G18.10)') rdmalpha
1344  write(*,*)
1345  stop
1346  end if
1347 case('rdmtemp')
1348  read(50,*,err=20) rdmtemp
1349  if (rdmtemp < 0.d0) then
1350  write(*,*)
1351  write(*,'("Error(readinput): rdmtemp < 0 : ",G18.10)') rdmtemp
1352  write(*,*)
1353  stop
1354  end if
1355 case('reducebf')
1356  read(50,*,err=20) reducebf
1357  if ((reducebf < 0.5d0).or.(reducebf > 1.d0)) then
1358  write(*,*)
1359  write(*,'("Error(readinput): reducebf not in [0.5,1] : ",G18.10)') reducebf
1360  write(*,*)
1361  stop
1362  end if
1363 case('ptnucl')
1364  read(50,*,err=20) ptnucl
1365 case('tefvr','tseqr')
1366  read(50,*,err=20) tefvr
1367 case('tefvit','tseqit')
1368  read(50,*,err=20) tefvit
1369 case('minitefv','minseqit')
1370  read(50,*,err=20)
1371  write(*,'("Info(readinput): variable ''minitefv'' is no longer used")')
1372 case('nefvit','maxitefv','maxseqit','nseqit')
1373  read(50,*,err=20) nefvit
1374  if (nefvit < 1) then
1375  write(*,*)
1376  write(*,'("Error(readinput): nefvit < 1 : ",I0)') nefvit
1377  write(*,*)
1378  stop
1379  end if
1380 case('befvit','bseqit')
1381  read(50,*,err=20)
1382  write(*,'("Info(readinput): variable ''befvit'' is no longer used")')
1383 case('epsefvit','epsseqit')
1384  read(50,*,err=20)
1385  write(*,'("Info(readinput): variable ''epsefvit'' is no longer used")')
1386 case('tauseq')
1387  read(50,*,err=20)
1388  write(*,'("Info(readinput): variable ''tauseq'' is no longer used")')
1389 case('vecql')
1390  read(50,*,err=20) vecql(:)
1391 case('mustar')
1392  read(50,*,err=20) mustar
1393 case('sqaxis','sqados')
1394  read(50,*,err=20) sqaxis(:)
1395 case('test')
1396  read(50,*,err=20) test
1397 case('frozencr')
1398  read(50,*,err=20)
1399  write(*,'("Info(readinput): variable ''frozencr'' is no longer used")')
1400 case('spincore')
1401  read(50,*,err=20) spincore
1402 case('solscf')
1403  read(50,*,err=20) solscf
1404  if (solscf < 0.d0) then
1405  write(*,*)
1406  write(*,'("Error(readinput): solscf < 0 : ",G18.10)') solscf
1407  write(*,*)
1408  stop
1409  end if
1410 case('emaxelnes')
1411  read(50,*,err=20) emaxelnes
1412 case('wsfac')
1413  read(50,*,err=20) wsfac(:)
1414 case('vhmat')
1415  read(50,*,err=20) vhmat(1,:)
1416  read(50,*,err=20) vhmat(2,:)
1417  read(50,*,err=20) vhmat(3,:)
1418 case('reduceh')
1419  read(50,*,err=20) reduceh
1420 case('hybrid')
1421  read(50,*,err=20) hybrid0
1422 case('hybridc','hybmix')
1423  read(50,*,err=20) hybridc
1424  if ((hybridc < 0.d0).or.(hybridc > 1.d0)) then
1425  write(*,*)
1426  write(*,'("Error(readinput): invalid hybridc : ",G18.10)') hybridc
1427  write(*,*)
1428  stop
1429  end if
1430 case('ecvcut')
1431  read(50,*,err=20) ecvcut
1432 case('esccut')
1433  read(50,*,err=20) esccut
1434 case('nvbse')
1435  read(50,*,err=20) nvbse0
1436  if (nvbse0 < 0) then
1437  write(*,*)
1438  write(*,'("Error(readinput): nvbse < 0 : ",I0)') nvbse0
1439  write(*,*)
1440  stop
1441  end if
1442 case('ncbse')
1443  read(50,*,err=20) ncbse0
1444  if (ncbse0 < 0) then
1445  write(*,*)
1446  write(*,'("Error(readinput): ncbse < 0 : ",I0)') ncbse0
1447  write(*,*)
1448  stop
1449  end if
1450 case('istxbse')
1451  do i=1,maxxbse
1452  read(50,'(A)',err=20) str
1453  if (trim(str) == '') then
1454  if (i == 1) then
1455  write(*,*)
1456  write(*,'("Error(readinput): empty BSE extra valence state list")')
1457  write(*,*)
1458  stop
1459  end if
1460  nvxbse=i-1
1461  goto 10
1462  end if
1463  read(str,*,iostat=ios) istxbse(i)
1464  if (ios /= 0) then
1465  write(*,*)
1466  write(*,'("Error(readinput): error reading BSE valence state list")')
1467  write(*,'("(blank line required after istxbse block)")')
1468  write(*,*)
1469  stop
1470  end if
1471  end do
1472  write(*,*)
1473  write(*,'("Error(readinput): BSE extra valence state list too long")')
1474  write(*,*)
1475  stop
1476 case('jstxbse')
1477  do i=1,maxxbse
1478  read(50,'(A)',err=20) str
1479  if (trim(str) == '') then
1480  if (i == 1) then
1481  write(*,*)
1482  write(*,'("Error(readinput): empty BSE extra conduction state list")')
1483  write(*,*)
1484  stop
1485  end if
1486  ncxbse=i-1
1487  goto 10
1488  end if
1489  read(str,*,iostat=ios) jstxbse(i)
1490  if (ios /= 0) then
1491  write(*,*)
1492  write(*,'("Error(readinput): error reading BSE conduction state list")')
1493  write(*,'("(blank line required after jstxbse block)")')
1494  write(*,*)
1495  stop
1496  end if
1497  end do
1498  write(*,*)
1499  write(*,'("Error(readinput): BSE extra conduction state list too long")')
1500  write(*,*)
1501  stop
1502 case('bsefull')
1503  read(50,*,err=20) bsefull
1504 case('hxbse')
1505  read(50,*,err=20) hxbse
1506 case('hdbse')
1507  read(50,*,err=20) hdbse
1508 case('gmaxrf','gmaxrpa')
1509  read(50,*,err=20) gmaxrf
1510  if (gmaxrf < 0.d0) then
1511  write(*,*)
1512  write(*,'("Error(readinput): gmaxrf < 0 : ",G18.10)') gmaxrf
1513  write(*,*)
1514  stop
1515  end if
1516 case('mbwgrf')
1517  read(50,*,err=20) mbwgrf
1518 case('emaxrf')
1519  read(50,*,err=20) emaxrf
1520  if (emaxrf < 0.d0) then
1521  write(*,*)
1522  write(*,'("Error(readinput): emaxrf < 0 : ",G18.10)') emaxrf
1523  write(*,*)
1524  stop
1525  end if
1526 case('fxctype')
1527  read(50,'(A)',err=20) str
1528  str=trim(str)//' 0 0'
1529  read(str,*,err=20) fxctype
1530 case('fxclrc')
1531  read(50,'(A)',err=20) str
1532  str=trim(str)//' 0.0'
1533  read(str,*,err=20) fxclrc(:)
1534 case('ntemp')
1535  read(50,*,err=20) ntemp
1536  if (ntemp < 1) then
1537  write(*,*)
1538  write(*,'("Error(readinput): ntemp < 1 : ",I0)') ntemp
1539  write(*,*)
1540  stop
1541  end if
1542 case('trimvg')
1543  write(*,'("Info(readinput): variable ''trimvg'' is no longer used")')
1544  read(50,*,err=20)
1545 case('rndstate','rndseed')
1546  read(50,*,err=20) rndstate(0)
1547  rndstate(0)=abs(rndstate(0))
1548 case('rndatposc')
1549  read(50,*,err=20) rndatposc
1550 case('rndbfcmt')
1551  read(50,*,err=20) rndbfcmt
1552 case('rndavec')
1553  read(50,*,err=20) rndavec
1554 case('c_tb09')
1555  read(50,*,err=20) c_tb09
1556 ! set flag to indicate Tran-Blaha constant has been read in
1557  tc_tb09=.true.
1558 case('lowq','highq','vhighq','uhighq')
1559  read(50,*,err=20) lv
1560  if (lv) then
1561  if (trim(block) == 'lowq') then
1562  rgkmax=6.5d0
1563  gmaxvr=10.d0
1564  lmaxapw=7
1565  lmaxo=5
1566  nxlo=2
1567  lorbcnd=.true.
1568  radkpt=25.d0
1569  autokpt=.true.
1570  vkloff(:)=0.5d0
1571  nempty0=4.d0
1572  epspot=1.d-5
1573  epsengy=5.d-4
1574  epsforce=1.d-2
1575  epsstress=3.d-3
1576  autolinengy=.true.
1577  gmaxrf=2.5d0
1578  lradstp=6
1579  else if (trim(block) == 'highq') then
1580 ! parameter set for high-quality calculation
1581  rgkmax=max(rgkmax,8.d0)
1582  gmaxvr=max(gmaxvr,16.d0)
1583  lmaxapw=max(lmaxapw,9)
1584  lmaxo=max(lmaxo,7)
1585  nrmtscf=max(nrmtscf,1.5d0)
1586  nxlo=max(nxlo,2)
1587  lorbcnd=.true.
1588  radkpt=max(radkpt,50.d0)
1589  autokpt=.true.
1590  vkloff(:)=0.d0
1591  nempty0=max(nempty0,10.d0)
1592  epspot=min(epspot,1.d-7)
1593  epsengy=min(epsengy,1.d-5)
1594  epsforce=min(epsforce,5.d-4)
1595  epsstress=min(epsstress,1.d-3)
1596  autolinengy=.true.
1597  gmaxrf=max(gmaxrf,4.d0)
1598  else if (trim(block) == 'vhighq') then
1599 ! parameter set for very high-quality calculation
1600  rgkmax=max(rgkmax,9.d0)
1601  gmaxvr=max(gmaxvr,18.d0)
1602  lmaxapw=max(lmaxapw,11)
1603  lmaxo=max(lmaxo,9)
1604  nrmtscf=max(nrmtscf,2.d0)
1605  nxlo=max(nxlo,3)
1606  lorbcnd=.true.
1607  radkpt=max(radkpt,90.d0)
1608  autokpt=.true.
1609  vkloff(:)=0.d0
1610  nempty0=max(nempty0,20.d0)
1611  epspot=min(epspot,1.d-7)
1612  epsengy=min(epsengy,1.d-6)
1613  epsforce=min(epsforce,2.d-4)
1614  epsstress=min(epsstress,5.d-4)
1615  autolinengy=.true.
1616  gmaxrf=max(gmaxrf,5.d0)
1617  else
1618 ! parameter set for ultra high-quality calculation
1619  rgkmax=max(rgkmax,10.d0)
1620  gmaxvr=max(gmaxvr,20.d0)
1621  lmaxapw=max(lmaxapw,12)
1622  lmaxo=max(lmaxo,9)
1623  nrmtscf=max(nrmtscf,4.d0)
1624  nxlo=max(nxlo,3)
1625  lorbcnd=.true.
1626  radkpt=max(radkpt,120.d0)
1627  autokpt=.true.
1628  vkloff(:)=0.d0
1629  nempty0=max(nempty0,40.d0)
1630  epspot=min(epspot,1.d-7)
1631  epsengy=min(epsengy,1.d-6)
1632  epsforce=min(epsforce,1.d-4)
1633  epsstress=min(epsstress,2.d-4)
1634  autolinengy=.true.
1635  gmaxrf=max(gmaxrf,6.d0)
1636  end if
1637  if (mp_mpi) then
1638  write(*,*)
1639  write(*,'("Info(readinput): parameters set by ",A," option")') trim(block)
1640  write(*,'(" rgkmax : ",G18.10)') rgkmax
1641  write(*,'(" gmaxvr : ",G18.10)') gmaxvr
1642  write(*,'(" lmaxapw : ",I0)') lmaxapw
1643  write(*,'(" lmaxo : ",I0)') lmaxo
1644  write(*,'(" nrmtscf : ",G18.10)') nrmtscf
1645  write(*,'(" nxlo : ",I0)') nxlo
1646  write(*,'(" lorbcnd : ",L1)') lorbcnd
1647  write(*,'(" radkpt : ",G18.10)') radkpt
1648  write(*,'(" autokpt : ",L1)') autokpt
1649  write(*,'(" vkloff : ",3G18.10)') vkloff
1650  write(*,'(" nempty0 : ",G18.10)') nempty0
1651  write(*,'(" epspot : ",G18.10)') epspot
1652  write(*,'(" epsengy : ",G18.10)') epsengy
1653  write(*,'(" epsforce : ",G18.10)') epsforce
1654  write(*,'(" epsstress : ",G18.10)') epsstress
1655  write(*,'(" autolinengy : ",L1)') autolinengy
1656  write(*,'(" gmaxrf : ",G18.10)') gmaxrf
1657  if (trim(block) == 'lowq') then
1658  write(*,'(" lradstp : ",I0)') lradstp
1659  end if
1660  end if
1661  end if
1662 case('hmaxvr')
1663  read(50,*,err=20) hmaxvr
1664  if (hmaxvr < 0.d0) then
1665  write(*,*)
1666  write(*,'("Error(readinput): hmaxvr < 0 : ",G18.10)') hmaxvr
1667  write(*,*)
1668  stop
1669  end if
1670 case('hkmax')
1671  read(50,*,err=20) hkmax
1672  if (hkmax <= 0.d0) then
1673  write(*,*)
1674  write(*,'("Error(readinput): hkmax <= 0 : ",G18.10)') hkmax
1675  write(*,*)
1676  stop
1677  end if
1678 case('lorbcnd')
1679  read(50,*,err=20) lorbcnd
1680 case('lorbordc')
1681  read(50,*,err=20) lorbordc
1682  if (lorbordc < 2) then
1683  write(*,*)
1684  write(*,'("Error(readinput): lorbordc < 2 : ",I0)') lorbordc
1685  write(*,*)
1686  stop
1687  end if
1688  if (lorbordc > maxlorbord) then
1689  write(*,*)
1690  write(*,'("Error(readinput): lorbordc too large : ",I0)') lorbordc
1691  write(*,'("Adjust maxlorbord in modmain and recompile code")')
1692  write(*,*)
1693  stop
1694  end if
1695 case('nrmtscf')
1696  read(50,'(A)',err=20) str
1697  read(str,*,err=20) nrmtscf
1698  read(str,*,iostat=ios) nrmtscf,dnrmtscf
1699  if (nrmtscf < 0.5d0) then
1700  write(*,*)
1701  write(*,'("Error(readinput): nrmtscf < 0.5 : ",G18.10)') nrmtscf
1702  write(*,*)
1703  stop
1704  end if
1705 case('lmaxdb','lmaxdos')
1706  read(50,*,err=20) lmaxdb
1707  if (lmaxdb < 0) then
1708  write(*,*)
1709  write(*,'("Error(readinput): lmaxdb < 0 : ",I0)') lmaxdb
1710  write(*,*)
1711  stop
1712  end if
1713 case('epsdev')
1714  read(50,*,err=20) epsdev
1715  if (epsdev <= 0.d0) then
1716  write(*,*)
1717  write(*,'("Error(readinput): epsdev <= 0 : ",G18.10)') epsdev
1718  write(*,*)
1719  stop
1720  end if
1721 case('msmooth')
1722  read(50,*,err=20)
1723  write(*,'("Info(readinput): variable ''msmooth'' is no longer used")')
1724 case('npmae')
1725  read(50,*,err=20) npmae0
1726 case('wrtvars')
1727  read(50,*,err=20) wrtvars
1728 case('ftmtype')
1729  read(50,*,err=20) ftmtype
1730 case('tmomfix')
1731  write(*,*)
1732  write(*,'("Error(readinput): variable ''tmomfix'' is no longer used")')
1733  write(*,'(" use tm3fix instead")')
1734  write(*,*)
1735  stop
1736 case('tm3fix')
1737  read(50,*,err=20) ntmfix
1738  if (ntmfix < 1) then
1739  write(*,*)
1740  write(*,'("Error(readinput): ntmfix < 1 : ",I0)') ntmfix
1741  write(*,*)
1742  stop
1743  end if
1744  if (allocated(itmfix)) deallocate(itmfix)
1745  allocate(itmfix(7,ntmfix))
1746  if (allocated(wkprfix)) deallocate(wkprfix)
1747  allocate(wkprfix(ntmfix))
1748  do i=1,ntmfix
1749  read(50,*,err=20) is,ia,l
1750  if ((is < 1).or.(ia < 1).or.(l < 0)) then
1751  write(*,*)
1752  write(*,'("Error(readinput): invalid is, ia or l in tm3fix block :",&
1753  &3(X,I0))') is,ia,l
1754  write(*,*)
1755  stop
1756  end if
1757  itmfix(1,i)=is
1758  itmfix(2,i)=ia
1759  itmfix(3,i)=l
1760 ! read k, p, r, t for the 3-index tensor
1761  read(50,*,err=20) itmfix(4:7,i)
1762 ! read 3-index tensor component with conventional normalisation
1763  read(50,*,err=20) wkprfix(i)
1764  end do
1765 case('tauftm')
1766  read(50,*,err=20) tauftm
1767  if (tauftm < 0.d0) then
1768  write(*,*)
1769  write(*,'("Error(readinput): tauftm < 0 : ",G18.10)') tauftm
1770  write(*,*)
1771  stop
1772  end if
1773 case('ftmstep')
1774  read(50,*,err=20)
1775  write(*,'("Info(readinput): variable ''ftmstep'' is no longer used")')
1776 case('cmagz','forcecmag')
1777  read(50,*,err=20) cmagz
1778 case('rotavec')
1779  read(50,*,err=20) axang(:)
1780 case('tstime')
1781  read(50,*,err=20) tstime
1782  if (tstime <= 0.d0) then
1783  write(*,*)
1784  write(*,'("Error(readinput): tstime <= 0 : ",G18.10)') tstime
1785  write(*,*)
1786  stop
1787  end if
1788 case('dtimes')
1789  read(50,*,err=20) dtimes
1790  if (dtimes <= 0.d0) then
1791  write(*,*)
1792  write(*,'("Error(readinput): dtimes <= 0 : ",G18.10)') dtimes
1793  write(*,*)
1794  stop
1795  end if
1796 case('pulse')
1797  read(50,*,err=20) npulse
1798  if (npulse < 1) then
1799  write(*,*)
1800  write(*,'("Error(readinput): npulse < 1 : ",I0)') npulse
1801  write(*,*)
1802  stop
1803  end if
1804  if (allocated(pulse)) deallocate(pulse)
1805  allocate(pulse(12,npulse))
1806  do i=1,npulse
1807  read(50,'(A)',err=20) str
1808  str=trim(str)//' 1.0 0.0 0.0 0.0'
1809  read(str,*,err=20) pulse(:,i)
1810  end do
1811 case('ramp')
1812  read(50,*,err=20) nramp
1813  if (nramp < 1) then
1814  write(*,*)
1815  write(*,'("Error(readinput): nramp < 1 : ",I0)') nramp
1816  write(*,*)
1817  stop
1818  end if
1819  if (allocated(ramp)) deallocate(ramp)
1820  allocate(ramp(12,nramp))
1821  do i=1,nramp
1822  read(50,'(A)',err=20) str
1823  str=trim(str)//' 1.0 0.0 0.0 0.0'
1824  read(str,*,err=20) ramp(:,i)
1825  end do
1826 case('step')
1827  read(50,*,err=20) nstep
1828  if (nstep < 1) then
1829  write(*,*)
1830  write(*,'("Error(readinput): nstep < 1 : ",I0)') nstep
1831  write(*,*)
1832  stop
1833  end if
1834  if (allocated(step)) deallocate(step)
1835  allocate(step(9,nstep))
1836  do i=1,nstep
1837  read(50,'(A)',err=20) str
1838  str=trim(str)//' 1.0 0.0 0.0 0.0'
1839  read(str,*,err=20) step(:,i)
1840  end do
1841 case('ncgga')
1842  read(50,*,err=20)
1843  write(*,'("Info(readinput): variable ''ncgga'' is no longer used")')
1844 case('dncgga')
1845  read(50,*,err=20) dncgga
1846  if (dncgga < 0.d0) then
1847  write(*,*)
1848  write(*,'("Error(readinput): dncgga < 0 : ",G18.10)') dncgga
1849  write(*,*)
1850  stop
1851  end if
1852 case('ntswrite')
1853  read(50,'(A)',err=20) str
1854  str=trim(str)//' 1'
1855  read(str,*,err=20) ntswrite(:)
1856 case('nxoapwlo','nxapwlo')
1857  read(50,*,err=20) nxoapwlo
1858  if (nxoapwlo < 0) then
1859  write(*,*)
1860  write(*,'("Error(readinput): nxoapwlo < 0 : ",I0)') nxoapwlo
1861  write(*,*)
1862  stop
1863  end if
1864 case('nxlo')
1865  read(50,*,err=20) nxlo
1866  if (nxlo < 0) then
1867  write(*,*)
1868  write(*,'("Error(readinput): nxlo < 0 : ",I0)') nxlo
1869  write(*,*)
1870  stop
1871  end if
1872 case('tdrho1d')
1873  read(50,*,err=20) tdrho1d
1874 case('tdrho2d')
1875  read(50,*,err=20) tdrho2d
1876 case('tdrho3d')
1877  read(50,*,err=20) tdrho3d
1878 case('tdmag1d')
1879  read(50,*,err=20) tdmag1d
1880 case('tdmag2d')
1881  read(50,*,err=20) tdmag2d
1882 case('tdmag3d')
1883  read(50,*,err=20) tdmag3d
1884 case('tdjr1d','tdcd1d')
1885  read(50,*,err=20) tdjr1d
1886 case('tdjr2d','tdcd2d')
1887  read(50,*,err=20) tdjr2d
1888 case('tdjr3d','tdcd3d')
1889  read(50,*,err=20) tdjr3d
1890 case('tddos')
1891  read(50,*,err=20) tddos
1892 case('tdlsj')
1893  read(50,*,err=20) tdlsj
1894 case('tdjtk')
1895  read(50,*,err=20) tdjtk
1896 case('tdxrmk')
1897  read(50,*,err=20) tdxrmk
1898 case('epseph')
1899  read(50,*,err=20)
1900  write(*,'("Info(readinput): variable ''epseph'' is no longer used")')
1901 case('rndevt0')
1902  read(50,*,err=20) rndevt0
1903 case('sxcscf','ssxc','rstsf')
1904  read(50,'(A)',err=20) str
1905  read(str,*,err=20) sxcscf
1906  read(str,*,iostat=ios) sxcscf,dsxcscf
1907 case('tempk')
1908  read(50,*,err=20) tempk
1909  if (tempk <= 0.d0) then
1910  write(*,*)
1911  write(*,'("Error(readinput): tempk <= 0 : ",G18.10)') tempk
1912  write(*,*)
1913  stop
1914  end if
1915 ! set Fermi-Dirac smearing
1916  stype=3
1917 ! set the smearing width
1918  swidth=kboltz*tempk
1919 case('avecu')
1920  read(50,*,err=20) avecu(:,1)
1921  read(50,*,err=20) avecu(:,2)
1922  read(50,*,err=20) avecu(:,3)
1923 case('scaleu')
1924  read(50,*,err=20) scu
1925 case('scaleu1')
1926  read(50,*,err=20) scu1
1927 case('scaleu2')
1928  read(50,*,err=20) scu2
1929 case('scaleu3')
1930  read(50,*,err=20) scu3
1931 case('q0cut')
1932  read(50,*,err=20) q0cut
1933 case('ngridkpa')
1934  read(50,*,err=20) ngridkpa
1935 case('rndbfcu')
1936  read(50,*,err=20) rndbfcu
1937 case('bfieldcu','bfielduc')
1938  read(50,*,err=20) bfieldcu
1939 case('efieldcu','efielduc')
1940  read(50,*,err=20) efieldcu
1941 case('tplotq0')
1942  read(50,*,err=20) tplotq0
1943 case('trdvclr')
1944  read(50,*,err=20) trdvclr
1945 case('trdbfcr')
1946  read(50,*,err=20) trdbfcr
1947 case('evtype')
1948  read(50,*,err=20)
1949  write(*,'("Info(readinput): variable ''evtype'' is no longer used")')
1950 case('wmaxgw')
1951  read(50,*,err=20) wmaxgw
1952 case('twdiag')
1953  read(50,*,err=20)
1954  write(*,'("Info(readinput): variable ''twdiag'' is no longer used")')
1955 case('tsediag')
1956  read(50,*,err=20) tsediag
1957 case('actype')
1958  read(50,*,err=20) actype
1959 case('npole')
1960  read(50,*,err=20) npole
1961  if (npole < 1) then
1962  write(*,*)
1963  write(*,'("Error(readinput): npole < 1 : ",I0)') npole
1964  write(*,*)
1965  stop
1966  end if
1967 case('nspade')
1968  read(50,*,err=20) nspade
1969  if (nspade < 1) then
1970  write(*,*)
1971  write(*,'("Error(readinput): nspade < 1 : ",I0)') nspade
1972  write(*,*)
1973  stop
1974  end if
1975 case('tfav0')
1976  read(50,*,err=20) tfav0
1977 case('rmtscf')
1978  read(50,*,err=20) rmtscf
1979  if (rmtscf <= 0.d0) then
1980  write(*,*)
1981  write(*,'("Error(readinput): rmtscf <= 0 : ",G18.10)') rmtscf
1982  write(*,*)
1983  stop
1984  end if
1985 case('mrmtav')
1986  read(50,*,err=20) mrmtav
1987 case('rmtall')
1988  read(50,*,err=20) rmtall
1989 case('maxthd','omp_num_threads','OMP_NUM_THREADS')
1990  read(50,*,err=20) maxthd
1991 case('maxthd1')
1992  read(50,*,err=20) maxthd1
1993 case('maxthdmkl')
1994  read(50,*,err=20) maxthdmkl
1995 case('maxlvl','omp_max_active_levels','OMP_MAX_ACTIVE_LEVELS')
1996  read(50,*,err=20) maxlvl
1997  if (maxlvl < 1) then
1998  write(*,*)
1999  write(*,'("Error(readinput): maxlvl < 1 : ",I0)') maxlvl
2000  write(*,*)
2001  stop
2002  end if
2003 case('stable')
2004  read(50,*,err=20) lv
2005  if (lv) then
2006  autolinengy=.true.
2007  mrmtav=1
2008  lmaxapw=max(lmaxapw,10)
2009  gmaxvr=max(gmaxvr,24.d0)
2010  msmgmt=max(msmgmt,4)
2011  if (mp_mpi) then
2012  write(*,*)
2013  write(*,'("Info(readinput): parameters set by stable option")')
2014  write(*,'(" autolinengy : ",L1)') autolinengy
2015  write(*,'(" mrmtav : ",I0)') mrmtav
2016  write(*,'(" lmaxapw : ",I0)') lmaxapw
2017  write(*,'(" gmaxvr : ",G18.10)') gmaxvr
2018  write(*,'(" msmgmt : ",I0)') msmgmt
2019  end if
2020  end if
2021 case('metagga')
2022  read(50,*,err=20) lv
2023  if (lv) then
2024  lmaxi=max(lmaxi,2)
2025  gmaxvr=max(gmaxvr,16.d0)
2026  nrmtscf=max(nrmtscf,3.d0)
2027  msmgmt=max(msmgmt,4)
2028  epspot=1.d6
2029  epsengy=min(epsengy,1.d-6)
2030  if (mp_mpi) then
2031  write(*,*)
2032  write(*,'("Info(readinput): parameters set by metagga option")')
2033  write(*,'(" lmaxi : ",I0)') lmaxi
2034  write(*,'(" gmaxvr : ",G18.10)') gmaxvr
2035  write(*,'(" nrmtscf : ",G18.10)') nrmtscf
2036  write(*,'(" msmgmt : ",I0)') msmgmt
2037  write(*,'(" epspot : ",G18.10)') epspot
2038  write(*,'(" epsengy : ",G18.10)') epsengy
2039  end if
2040  end if
2041 case('t0tdlr')
2042  read(50,*,err=20)
2043  write(*,'("Info(readinput): variable ''t0tdlr'' is no longer used")')
2044 case('tdphi')
2045  read(50,*,err=20) tdphi
2046 ! convert phase from degrees to radians
2047  tdphi=tdphi*pi/180.d0
2048 case('thetamld')
2049  read(50,*,err=20) thetamld
2050 ! convert MLD angle from degrees to radians
2051  thetamld=thetamld*pi/180.d0
2052 case('ntsbackup')
2053  read(50,*,err=20) ntsbackup
2054 case('seedname')
2055  read(50,*,err=20) seedname
2056  seedname=adjustl(seedname)
2057 case('num_wann')
2058  read(50,*,err=20) num_wann
2059 case('idxw90','wann_bands')
2060  read(50,'(A)',err=20) str
2061  num_bands=1024
2062  if (allocated(idxw90)) deallocate(idxw90)
2063  allocate(idxw90(num_bands))
2064  call numlist(str,num_bands,idxw90)
2065 case('num_iter')
2066  read(50,*,err=20) num_iter
2067 case('dis_num_iter')
2068  read(50,*,err=20) dis_num_iter
2069 case('trial_step')
2070  read(50,*,err=20) trial_step
2071 case('xlwin','wannierExtra')
2072  if (allocated(xlwin)) deallocate(xlwin)
2073  allocate(xlwin(0))
2074  nxlwin=0
2075  do
2076  read(50,'(A)',err=20) str
2077  if (trim(str) == '') goto 10
2078  xlwin=[xlwin(1:nxlwin),str]
2079  nxlwin=nxlwin+1
2080  end do
2081 case('wrtunk')
2082  read(50,*,err=20) wrtunk
2083 case('tbdip')
2084  read(50,*,err=20) tbdip
2085 case('tjr','tcden')
2086  read(50,*,err=20) tjr
2087 case('tauefm')
2088  read(50,*,err=20) tauefm
2089 case('epsefm')
2090  read(50,*,err=20) epsefm
2091 case('ehfb')
2092  read(50,*,err=20) ehfb
2093 case('t0gclq0')
2094  read(50,*,err=20) t0gclq0
2095 case('tafindt')
2096  read(50,*,err=20) tafindt
2097 case('afindscf')
2098  read(50,*,err=20)
2099  write(*,'("Info(readinput): variable ''afindscf'' is no longer used")')
2100 case('afindpm')
2101  read(50,*,err=20) afindpm(:)
2102  if (afindpm(2) == 0.d0) then
2103  write(*,*)
2104  write(*,'("Error(readinput): afindpm(2) = 0")')
2105  write(*,*)
2106  stop
2107  end if
2108 case('nkspolar')
2109  read(50,*,err=20) nkspolar
2110  if (nkspolar < 1) then
2111  write(*,*)
2112  write(*,'("Error(readinput): nkspolar < 1 : ",I0)') nkspolar
2113  write(*,*)
2114  stop
2115  end if
2116 case('ntsforce')
2117  read(50,*,err=20) ntsforce
2118  if (ntsforce < 1) then
2119  write(*,*)
2120  write(*,'("Error(readinput): ntsforce < 1 : ",I0)') ntsforce
2121  write(*,*)
2122  stop
2123  end if
2124 case('wphcut')
2125  read(50,*,err=20) wphcut
2126  if (wphcut <= 0.d0) then
2127  write(*,*)
2128  write(*,'("Error(readinput): wphcut <= 0 : ",G18.10)') wphcut
2129  write(*,*)
2130  stop
2131  end if
2132 case('ephscf')
2133  read(50,*,err=20) ephscf(:)
2134 case('anomalous')
2135  read(50,*,err=20) anomalous
2136 case('tephde')
2137  read(50,*,err=20) tephde
2138 case('bdiag')
2139  read(50,*,err=20) bdiag
2140 case('ecutb')
2141  read(50,*,err=20) ecutb
2142  if (ecutb <= 0.d0) then
2143  write(*,*)
2144  write(*,'("Error(readinput): ecutb <= 0 : ",G18.10)') ecutb
2145  write(*,*)
2146  stop
2147  end if
2148 case('ediag')
2149  read(50,*,err=20) ediag
2150 case('pwxpsn')
2151  read(50,*,err=20) pwxpsn
2152  if (pwxpsn < 1) then
2153  write(*,*)
2154  write(*,'("Error(readinput): pwxpsn < 1 : ",I0)') pwxpsn
2155  write(*,*)
2156  stop
2157  end if
2158 case('ramdisk')
2159  read(50,*,err=20) ramdisk
2160 case('wrtdsk')
2161  read(50,*,err=20) wrtdsk
2162 case('epsdmat')
2163  read(50,*,err=20) epsdmat
2164 case('tm3vdl','tm3old')
2165  read(50,*,err=20) tm3vdl
2166 case('batch')
2167  read(50,*,err=20) batch
2168 case('tafspt')
2169  read(50,*,err=20) tafspt
2170 case('tbaspat')
2171  read(50,*,err=20) tbaspat
2172 case('trdatdv')
2173  read(50,*,err=20) trdatdv
2174 case('atdfc')
2175  read(50,*,err=20) atdfc
2176  if (atdfc < 0.d0) then
2177  write(*,*)
2178  write(*,'("Error(readinput): atdfc < 0 : ",G18.10)') atdfc
2179  write(*,*)
2180  stop
2181  end if
2182 case('maxforce')
2183  read(50,*,err=20) maxforce
2184 case('msmgmt','msmg2mt')
2185  read(50,*,err=20) msmgmt
2186 case('ntsorth')
2187  read(50,*,err=20) ntsorth
2188 case('deltabf')
2189  read(50,*,err=20) deltabf
2190  if (deltabf <= 0.d0) then
2191  write(*,*)
2192  write(*,'("Error(readinput): deltabf <= 0 : ",G18.10)') deltabf
2193  write(*,*)
2194  stop
2195  end if
2196 case('jtconst0')
2197  read(50,*,err=20) jtconst0
2198 case('trmt0')
2199  read(50,*,err=20) trmt0
2200 case('ksgwrho')
2201  read(50,*,err=20) ksgwrho
2202 case('npfftg')
2203  read(50,*,err=20) npfftg
2204 case('npfftgc')
2205  read(50,*,err=20) npfftgc
2206 case('npfftq')
2207  read(50,*,err=20) npfftq
2208 case('npfftw')
2209  read(50,*,err=20) npfftw
2210 case('tphnat')
2211  read(50,*,err=20) tphnat
2212 case('ecutthc')
2213  read(50,*,err=20) ecutthc
2214  if (ecutthc <= 0.d0) then
2215  write(*,*)
2216  write(*,'("Error(readinput): ecutthc <= 0 : ",G18.10)') ecutthc
2217  write(*,*)
2218  stop
2219  end if
2220 case('tbdipu')
2221  read(50,*,err=20) tbdipu
2222 case('bdipscf')
2223  read(50,*,err=20) bdipscf
2224 case('')
2225  goto 10
2226 case default
2227  write(*,*)
2228  write(*,'("Error(readinput): invalid block name : ",A)') trim(block)
2229  write(*,*)
2230  stop
2231 end select
2232 goto 10
2233 20 continue
2234 write(*,*)
2235 write(*,'("Error(readinput): error reading from elk.in")')
2236 write(*,'("Problem occurred in ''",A,"'' block")') trim(block)
2237 write(*,'("Check input convention in manual")')
2238 write(*,*)
2239 stop
2240 30 continue
2241 close(50)
2242 ! scale the speed of light
2243 solsc=sol*solscf
2244 ! scale and rotate the lattice vectors (not referenced again in code)
2245 avec(:,:)=sc*avec(:,:)
2246 avec(:,1)=sc1*avec(:,1)
2247 avec(:,2)=sc2*avec(:,2)
2248 avec(:,3)=sc3*avec(:,3)
2249 avec(1,:)=scx*avec(1,:)
2250 avec(2,:)=scy*avec(2,:)
2251 avec(3,:)=scz*avec(3,:)
2252 t1=axang(4)
2253 if (t1 /= 0.d0) then
2254  t1=t1*pi/180.d0
2255  call axangrot(axang(:),t1,rot)
2256  do i=1,3
2257  v(:)=avec(:,i)
2258  call r3mv(rot,v,avec(:,i))
2259  end do
2260 end if
2261 ! randomise lattice vectors if required
2262 if (rndavec > 0.d0) then
2263  do i=1,3
2264  do j=1,3
2265  t1=rndavec*(randomu()-0.5d0)
2266  avec(i,j)=avec(i,j)+t1
2267  end do
2268  end do
2269 end if
2270 ! check if reference lattice vectors should be used
2271 tavref=(any(abs(avecref(:,:)) > epslat))
2272 ! case of isolated molecule
2273 if (molecule) then
2274 ! convert atomic positions from Cartesian to lattice coordinates
2275  call r3minv(avec,ainv)
2276  do is=1,nspecies
2277  do ia=1,natoms(is)
2278  call r3mv(ainv,atposl(:,ia,is),v)
2279  atposl(:,ia,is)=v(:)
2280  end do
2281  end do
2282 end if
2283 ! randomise atomic positions if required
2284 if (rndatposc > 0.d0) then
2285  call r3minv(avec,ainv)
2286  do is=1,nspecies
2287  do ia=1,natoms(is)
2288  call r3mv(avec,atposl(:,ia,is),v)
2289  do i=1,3
2290  t1=rndatposc*(randomu()-0.5d0)
2291  v(i)=v(i)+t1
2292  end do
2293  call r3mv(ainv,v,atposl(:,ia,is))
2294  end do
2295  end do
2296 end if
2297 ! randomise the muffin-tin magnetic fields if required
2298 if (rndbfcmt > 0.d0) then
2299  do is=1,nspecies
2300  do ia=1,natoms(is)
2301  do i=1,3
2302  t1=rndbfcmt*(randomu()-0.5d0)
2303  bfcmt0(i,ia,is)=bfcmt0(i,ia,is)+t1
2304  end do
2305  end do
2306  end do
2307 end if
2308 ! set fxctype to fxctype if required
2309 if (fxctype(1) == -1) fxctype(:)=xctype(:)
2310 ! find primitive cell if required
2311 if (primcell) call findprimcell
2312 ! scale the ultracell vectors if required
2313 avecu(:,1)=scu1*avecu(:,1)
2314 avecu(:,2)=scu2*avecu(:,2)
2315 avecu(:,3)=scu3*avecu(:,3)
2316 avecu(:,:)=scu*avecu(:,:)
2317 ! read in atomic species data
2318 call readspecies
2319 return
2320 
2321 end subroutine
2322 !EOC
2323 
modmain::socscf
real(8) socscf
Definition: modmain.f90:232
modmain::ngrkf
integer ngrkf
Definition: modmain.f90:1073
modmain::ecvcut
real(8) ecvcut
Definition: modmain.f90:117
modmain::maxlatvstp
integer maxlatvstp
Definition: modmain.f90:1037
modmain::dafspc
real(8), dimension(3, 3) dafspc
Definition: modmain.f90:331
modmain::epsband
real(8) epsband
Definition: modmain.f90:820
genfspecies
subroutine genfspecies(zn, symb)
Definition: genfspecies.f90:7
modmain::scrpath
character(256) scrpath
Definition: modmain.f90:1301
modmain::dchgexs
real(8) dchgexs
Definition: modmain.f90:724
modmain::bfcmt0
real(8), dimension(3, maxatoms, maxspecies) bfcmt0
Definition: modmain.f90:275
modmain::maxspecies
integer, parameter maxspecies
Definition: modmain.f90:30
modmain::ncxbse
integer ncxbse
Definition: modmain.f90:1183
modmain::scissor
real(8) scissor
Definition: modmain.f90:909
modmain::afspc
real(8), dimension(3, 3) afspc
Definition: modmain.f90:331
findprimcell
subroutine findprimcell
Definition: findprimcell.f90:10
modmain::dmaxefc
real(8) dmaxefc
Definition: modmain.f90:318
modmain::epsforce
real(8) epsforce
Definition: modmain.f90:1063
modmain::tjr
logical tjr
Definition: modmain.f90:620
modmain::jstxbse
integer, dimension(maxxbse) jstxbse
Definition: modmain.f90:1185
modmain::lorbordc
integer lorbordc
Definition: modmain.f90:837
modomp::maxthd1
integer maxthd1
Definition: modomp.f90:13
modmain::mixtype
integer mixtype
Definition: modmain.f90:695
modmain::ktype
integer, dimension(3) ktype
Definition: modmain.f90:606
modmain::davec
real(8), dimension(3, 3) davec
Definition: modmain.f90:12
modmain::datposl
real(8), dimension(3, maxatoms, maxspecies) datposl
Definition: modmain.f90:52
modomp::maxthd
integer maxthd
Definition: modomp.f90:11
modmain::xctype
integer, dimension(3) xctype
Definition: modmain.f90:588
modmain::spinpol
logical spinpol
Definition: modmain.f90:228
modmain::maxlapw
integer, parameter maxlapw
Definition: modmain.f90:195
modmain::npfftg
integer npfftg
Definition: modmain.f90:404
modmain::mbwgrf
integer mbwgrf
Definition: modmain.f90:1164
modmain::xctsp
integer, dimension(3) xctsp
Definition: modmain.f90:142
modmain::tshift
logical tshift
Definition: modmain.f90:352
modmain::sppath
character(256) sppath
Definition: modmain.f90:72
modmain::rmtall
real(8) rmtall
Definition: modmain.f90:158
modmain::taufsm
real(8) taufsm
Definition: modmain.f90:265
modmain::tefvit
logical tefvit
Definition: modmain.f90:873
modmain::reducebf
real(8) reducebf
Definition: modmain.f90:279
modmain::autokpt
logical autokpt
Definition: modmain.f90:444
modmain::msmgmt
integer msmgmt
Definition: modmain.f90:222
modmain::tfav0
logical tfav0
Definition: modmain.f90:1001
modmain::dnrmtscf
real(8) dnrmtscf
Definition: modmain.f90:148
modmain::sxcscf
real(8) sxcscf
Definition: modmain.f90:668
modmain::ainv
real(8), dimension(3, 3) ainv
Definition: modmain.f90:14
modmain::amixpm
real(8), dimension(2) amixpm
Definition: modmain.f90:702
modmain::lorbcnd
logical lorbcnd
Definition: modmain.f90:835
modmain::rmtscf
real(8) rmtscf
Definition: modmain.f90:154
r3minv
subroutine r3minv(a, b)
Definition: r3minv.f90:10
modmain::spinsprl
logical spinsprl
Definition: modmain.f90:283
modomp
Definition: modomp.f90:6
modmain::kboltz
real(8), parameter kboltz
Definition: modmain.f90:1261
modmain::swidth
real(8) swidth
Definition: modmain.f90:893
modmain::hybrid0
logical hybrid0
Definition: modmain.f90:1150
modmain::epsocc
real(8) epsocc
Definition: modmain.f90:901
modmain::dncgga
real(8) dncgga
Definition: modmain.f90:604
modmain::spfname
character(256), dimension(maxspecies) spfname
Definition: modmain.f90:74
modmain::dnempty0
real(8) dnempty0
Definition: modmain.f90:881
modmain::vclp3d
real(8), dimension(3, 0:3) vclp3d
Definition: modmain.f90:1130
modmain::istxbse
integer, dimension(maxxbse) istxbse
Definition: modmain.f90:1185
modmain::nvxbse
integer nvxbse
Definition: modmain.f90:1183
modmain::notelns
integer notelns
Definition: modmain.f90:1303
modmain::maxxbse
integer, parameter maxxbse
Definition: modmain.f90:1181
numlist
subroutine numlist(str, n, list)
Definition: numlist.f90:10
modmain::mixrho
logical mixrho
Definition: modmain.f90:687
modmain::nosource
logical nosource
Definition: modmain.f90:664
modmain::vkloff
real(8), dimension(3) vkloff
Definition: modmain.f90:450
modomp::maxthdmkl
integer maxthdmkl
Definition: modomp.f90:15
modmain::lmaxo
integer lmaxo
Definition: modmain.f90:201
modmain::vqlss
real(8), dimension(3) vqlss
Definition: modmain.f90:293
modmain::trhonorm
logical trhonorm
Definition: modmain.f90:618
modmain::maxkst
integer, parameter maxkst
Definition: modmain.f90:923
modmain::c_tb09
real(8) c_tb09
Definition: modmain.f90:678
modmain::pi
real(8), parameter pi
Definition: modmain.f90:1230
modmain::vecql
real(8), dimension(3) vecql
Definition: modmain.f90:1102
modmain::nempty0
real(8) nempty0
Definition: modmain.f90:881
modmain::nkstlist
integer nkstlist
Definition: modmain.f90:925
modmain::dosmsum
logical dosmsum
Definition: modmain.f90:1085
modmain::nxlo
integer nxlo
Definition: modmain.f90:841
modmain::tc_tb09
logical tc_tb09
Definition: modmain.f90:680
modmain::dlmaxo
integer dlmaxo
Definition: modmain.f90:201
modmain::ntasks
integer ntasks
Definition: modmain.f90:1291
modmain::lmaxapw
integer lmaxapw
Definition: modmain.f90:197
modmain::nrmtscf
real(8) nrmtscf
Definition: modmain.f90:148
modmain::symtype
integer symtype
Definition: modmain.f90:340
modmain::epschg
real(8) epschg
Definition: modmain.f90:712
modmain::broydpm
real(8), dimension(2) broydpm
Definition: modmain.f90:706
modmain::tefvr
logical tefvr
Definition: modmain.f90:870
modmain::momfix
real(8), dimension(3) momfix
Definition: modmain.f90:253
modmain::mixsdb
integer mixsdb
Definition: modmain.f90:704
modmain::bforb
logical bforb
Definition: modmain.f90:234
modmain::tforce
logical tforce
Definition: modmain.f90:987
modmain::rmtdelta
real(8) rmtdelta
Definition: modmain.f90:160
modmain::avecref
real(8), dimension(3, 3) avecref
Definition: modmain.f90:1028
modrdm
Definition: modrdm.f90:6
modmain::ncbse0
integer ncbse0
Definition: modmain.f90:1179
modomp::maxlvl
integer maxlvl
Definition: modomp.f90:17
modmain::wplot
real(8), dimension(2) wplot
Definition: modmain.f90:1077
modmain::atposl
real(8), dimension(3, maxatoms, maxspecies) atposl
Definition: modmain.f90:51
modmain::emaxrf
real(8) emaxrf
Definition: modmain.f90:1160
modmain::gmaxrf
real(8) gmaxrf
Definition: modmain.f90:1158
modmain::delorb
real(8) delorb
Definition: modmain.f90:802
modmain::lmirep
logical lmirep
Definition: modmain.f90:1096
modmain::esccut
real(8) esccut
Definition: modmain.f90:119
modw90
Definition: modw90.f90:6
modmain::sqaxis
real(8), dimension(3) sqaxis
Definition: modmain.f90:1099
modmain::intraband
logical intraband
Definition: modmain.f90:1093
modmain::rndatposc
real(8) rndatposc
Definition: modmain.f90:56
modmain::radkpt
real(8) radkpt
Definition: modmain.f90:446
modmain::maxlorbord
integer, parameter maxlorbord
Definition: modmain.f90:782
modmain::nvbse0
integer nvbse0
Definition: modmain.f90:1179
modbog
Definition: modbog.f90:6
modmain::deltaem
real(8) deltaem
Definition: modmain.f90:481
modmain::lmaxdb
integer lmaxdb
Definition: modmain.f90:1079
modmain::dbfieldc0
real(8), dimension(3) dbfieldc0
Definition: modmain.f90:271
axangrot
pure subroutine axangrot(v, th, rot)
Definition: axangrot.f90:10
modmain::avec
real(8), dimension(3, 3) avec
Definition: modmain.f90:12
modmain::rndbfcmt
real(8) rndbfcmt
Definition: modmain.f90:277
modmain::wsfac
real(8), dimension(2) wsfac
Definition: modmain.f90:1106
modmain::tempk
real(8) tempk
Definition: modmain.f90:684
modmain::optcomp
integer, dimension(3, 27) optcomp
Definition: modmain.f90:1091
modmain::kstlist
integer, dimension(2, maxkst) kstlist
Definition: modmain.f90:927
modmain::rgkmax
real(8) rgkmax
Definition: modmain.f90:493
modmain::ngridk
integer, dimension(3) ngridk
Definition: modmain.f90:448
modmain::maxforce
real(8) maxforce
Definition: modmain.f90:998
modmain::cmagz
logical cmagz
Definition: modmain.f90:242
modmain::lradstp
integer lradstp
Definition: modmain.f90:171
modmain::maxatoms
integer, parameter maxatoms
Definition: modmain.f90:32
modmain::dafieldc
real(8), dimension(3) dafieldc
Definition: modmain.f90:325
modmain::maxtasks
integer, parameter maxtasks
Definition: modmain.f90:1289
modmain::sol
real(8), parameter sol
Definition: modmain.f90:1249
modmain::tpdos
logical tpdos
Definition: modmain.f90:1083
modmain::dvqlss
real(8), dimension(3) dvqlss
Definition: modmain.f90:293
modmain::afieldc
real(8), dimension(3) afieldc
Definition: modmain.f90:325
modmain::latvopt
integer latvopt
Definition: modmain.f90:1035
modmain::vclp2d
real(8), dimension(3, 0:2) vclp2d
Definition: modmain.f90:1126
modmain::mommtfix
real(8), dimension(3, maxatoms, maxspecies) mommtfix
Definition: modmain.f90:259
modmain::mixsave
logical mixsave
Definition: modmain.f90:700
modmain::ip01d
integer ip01d
Definition: modmain.f90:1116
modmain::tavref
logical tavref
Definition: modmain.f90:1030
modmain::npfftq
integer npfftq
Definition: modmain.f90:535
modmain::solsc
real(8) solsc
Definition: modmain.f90:1251
modmain::tau0atp
real(8) tau0atp
Definition: modmain.f90:1009
modmain::evaltol
real(8) evaltol
Definition: modmain.f90:917
modmain::ngridq
integer, dimension(3) ngridq
Definition: modmain.f90:515
modmain::momfixm
real(8) momfixm
Definition: modmain.f90:255
modmain::drgkmax
real(8) drgkmax
Definition: modmain.f90:493
modmain::t0gclq0
logical t0gclq0
Definition: modmain.f90:555
modgw
Definition: modgw.f90:6
modmain::natoms
integer, dimension(maxspecies) natoms
Definition: modmain.f90:36
modmain::nwrite
integer nwrite
Definition: modmain.f90:1057
modmain::ssdph
logical ssdph
Definition: modmain.f90:285
modmain::noptcomp
integer noptcomp
Definition: modmain.f90:1089
modmain::epslat
real(8) epslat
Definition: modmain.f90:24
modmain::maxitoep
integer maxitoep
Definition: modmain.f90:1140
modmain::mommtfixm
real(8), dimension(maxatoms, maxspecies) mommtfixm
Definition: modmain.f90:261
modmain::ndspem
integer ndspem
Definition: modmain.f90:483
modmain::stype
integer stype
Definition: modmain.f90:889
modmain::hxbse
logical hxbse
Definition: modmain.f90:1207
modmpi
Definition: modmpi.f90:6
readspecies
subroutine readspecies
Definition: readspecies.f90:7
modmain::dosssum
logical dosssum
Definition: modmain.f90:1087
modmain::mstar
real(8) mstar
Definition: modmain.f90:897
modmain::epspot
real(8) epspot
Definition: modmain.f90:1059
modmain::dsxcscf
real(8) dsxcscf
Definition: modmain.f90:668
modmain::nefvit
integer nefvit
Definition: modmain.f90:875
modmain::ptnucl
logical ptnucl
Definition: modmain.f90:83
modpw
Definition: modpw.f90:6
modmain::vvlp1d
real(8), dimension(:,:), allocatable vvlp1d
Definition: modmain.f90:1118
modmain::dlefe
real(8) dlefe
Definition: modmain.f90:830
modmain::autolinengy
logical autolinengy
Definition: modmain.f90:828
modmain::nswplot
integer nswplot
Definition: modmain.f90:1075
modmain::tbdip
logical tbdip
Definition: modmain.f90:643
modmain::deapw
real(8) deapw
Definition: modmain.f90:764
modmain::spinorb
logical spinorb
Definition: modmain.f90:230
modmain::maxatpstp
integer maxatpstp
Definition: modmain.f90:1007
modmain::bfieldc0
real(8), dimension(3) bfieldc0
Definition: modmain.f90:271
modmain::tau0oep
real(8) tau0oep
Definition: modmain.f90:1142
modmain::dngridk
integer, dimension(3) dngridk
Definition: modmain.f90:448
readinput
subroutine readinput
Definition: readinput.f90:10
modmain::nspecies
integer nspecies
Definition: modmain.f90:34
modmain::np2d
integer, dimension(2) np2d
Definition: modmain.f90:1128
modmain::bsefull
logical bsefull
Definition: modmain.f90:1204
modmain::dmomfix
real(8), dimension(3) dmomfix
Definition: modmain.f90:253
modmain::autodlefe
logical autodlefe
Definition: modmain.f90:833
modmain::np3d
integer, dimension(3) np3d
Definition: modmain.f90:1132
modmain::reducek
integer reducek
Definition: modmain.f90:455
modmain::emaxelnes
real(8) emaxelnes
Definition: modmain.f90:1104
modmain::tau0latv
real(8) tau0latv
Definition: modmain.f90:1039
modmain::bdipscf
real(8) bdipscf
Definition: modmain.f90:645
modmain::autoswidth
logical autoswidth
Definition: modmain.f90:895
modmain::nkspolar
integer nkspolar
Definition: modmain.f90:485
modmain::reduceq
integer reduceq
Definition: modmain.f90:519
modmain::notes
character(256), dimension(:), allocatable notes
Definition: modmain.f90:1305
r3mv
pure subroutine r3mv(a, x, y)
Definition: r3mv.f90:10
modulr
Definition: modulr.f90:6
modmain::nwplot
integer nwplot
Definition: modmain.f90:1071
modmain::deltabf
real(8) deltabf
Definition: modmain.f90:281
modmain::mrmtav
integer mrmtav
Definition: modmain.f90:156
modmain::epsstress
real(8) epsstress
Definition: modmain.f90:1065
modmain::chgexs
real(8) chgexs
Definition: modmain.f90:724
modmain::demaxbnd
real(8) demaxbnd
Definition: modmain.f90:823
modmain::nvp1d
integer nvp1d
Definition: modmain.f90:1112
modmain::atposc
real(8), dimension(3, maxatoms, maxspecies) atposc
Definition: modmain.f90:54
genspecies
subroutine genspecies(fnum)
Definition: genspecies.f90:7
modmain::hdbse
logical hdbse
Definition: modmain.f90:1207
modmain::tasks
integer, dimension(maxtasks) tasks
Definition: modmain.f90:1295
modmain::npp1d
integer npp1d
Definition: modmain.f90:1114
modmain::molecule
logical molecule
Definition: modmain.f90:47
modmain::epsengy
real(8) epsengy
Definition: modmain.f90:1061
modmain::efieldc
real(8), dimension(3) efieldc
Definition: modmain.f90:312
modmain::dlmaxapw
integer dlmaxapw
Definition: modmain.f90:197
modmain::npfftgc
integer npfftgc
Definition: modmain.f90:408
modmain::nxoapwlo
integer nxoapwlo
Definition: modmain.f90:839
modmain::vklem
real(8), dimension(3) vklem
Definition: modmain.f90:479
modmain::hybridc
real(8) hybridc
Definition: modmain.f90:1152
modmain::dosocc
logical dosocc
Definition: modmain.f90:1081
modmain::trmt0
logical trmt0
Definition: modmain.f90:165
modmain::maxscl
integer maxscl
Definition: modmain.f90:1047
modmain::dgmaxvr
real(8) dgmaxvr
Definition: modmain.f90:384
modmain::spincore
logical spincore
Definition: modmain.f90:941
modmain::npmae0
integer npmae0
Definition: modmain.f90:302
modmain::isgkmax
integer isgkmax
Definition: modmain.f90:491
modmain::atdfc
real(8) atdfc
Definition: modmain.f90:66
modmain::primcell
logical primcell
Definition: modmain.f90:49
modmain::atpopt
integer atpopt
Definition: modmain.f90:1005
modmain::fracinr
real(8) fracinr
Definition: modmain.f90:209
modmain::deltast
real(8) deltast
Definition: modmain.f90:1020
modmain::fsmtype
integer fsmtype
Definition: modmain.f90:251
modmain::trdatdv
logical trdatdv
Definition: modmain.f90:62
modmain::gmaxvr
real(8) gmaxvr
Definition: modmain.f90:384
modmain::lmaxi
integer lmaxi
Definition: modmain.f90:205
modmain::bfdmag
logical bfdmag
Definition: modmain.f90:236