Line data Source code
1 : !!****m* ABINIT/m_invars2
2 : !! NAME
3 : !! m_invars2
4 : !!
5 : !! FUNCTION
6 : !!
7 : !!
8 : !! COPYRIGHT
9 : !! Copyright (C) 1999-2026 ABINIT group (XG)
10 : !! This file is distributed under the terms of the
11 : !! GNU General Public License, see ~abinit/COPYING
12 : !! or http://www.gnu.org/copyleft/gpl.txt .
13 : !!
14 : !! SOURCE
15 :
16 : #if defined HAVE_CONFIG_H
17 : #include "config.h"
18 : #endif
19 :
20 : #include "abi_common.h"
21 :
22 : module m_invars2
23 :
24 : use defs_basis
25 : use m_abicore
26 : use m_errors
27 : use m_xmpi
28 : use m_nctk
29 : use m_sort
30 : use m_dtset
31 : use libxc_functionals
32 : use netcdf
33 :
34 : use defs_datatypes, only : pspheader_type
35 : use m_time, only : timab
36 : use m_fstrings, only : sjoin, itoa, ltoa, tolower, toupper
37 : use m_matrix, only : matr3inv
38 : use m_parser, only : intagm, intagm_img
39 : use m_geometry, only : mkrdim, metric
40 : use m_gsphere, only : setshells
41 : use m_xcdata, only : get_auxc_ixc, get_xclevel
42 : use m_inkpts, only : inkpts
43 : use m_ingeo, only : invacuum
44 : use m_ipi, only : ipi_check_initial_consistency
45 : use m_crystal, only : crystal_t
46 : use m_bz_mesh, only : kmesh_t
47 : use m_drivexc, only : has_kxc
48 : use m_mep, only : MEP_SOLVER_STEEPEST,NEB_ALGO_CINEB
49 :
50 : implicit none
51 :
52 : private
53 : !!***
54 :
55 : public :: invars2m
56 : public :: invars2
57 : !!***
58 :
59 : contains
60 : !!***
61 :
62 : !!****f* ABINIT/invars2m
63 : !! NAME
64 : !! invars2m
65 : !!
66 : !! FUNCTION
67 : !! Initialisation phase - main input routine.
68 : !! Big loop on the datasets :
69 : !! - for each of the datasets, write one line about the crystallographic data
70 : !! - call invars2, that read the eventual single dataset input values;
71 : !! - compute mgfft,mpw,nfft,... for this data set;
72 : !! - compute quantities for the susceptibility computation
73 : !! - compute the memory needs for this data set.
74 : !!
75 : !! INPUTS
76 : !! bravais_(11,0:ndtset_alloc)=characteristics of Bravais lattice
77 : !! iout=unit number of output file
78 : !! lenstr=actual length of string
79 : !! mband_upper_(0:ndtset_alloc)=list of mband_upper values
80 : !! msym=default maximal number of symmetries
81 : !! ndtset= number of datasets to be read; if 0, no multi-dataset mode
82 : !! ndtset_alloc=number of datasets, corrected for allocation of at least
83 : !! one data set.
84 : !! npsp=number of pseudopotentials
85 : !! pspheads(npsp)=<type pspheader_type>all the important information from the
86 : !! pseudopotential file header, as well as the psp file name
87 : !! string*(*)=character string containing all the input data.
88 : !! Initialized previously in instrng.
89 : !! comm=MPI communicator
90 : !!
91 : !! OUTPUT
92 : !! dtsets(0:ndtset_alloc)=<type datafiles_type>contains all input variables,
93 : !! some of which are initialized here, while other were already
94 : !! initialized previously.
95 : !!
96 : !! NOTES
97 : !! The outputs of this routine are the values of input variables,
98 : !! their default value is stored at the index 0 of the last dimension
99 : !! of their multi-dataset representation.
100 : !!
101 : !! SOURCE
102 :
103 1428 : subroutine invars2m(dtsets,iout,lenstr,mband_upper_,msym,ndtset,ndtset_alloc,npsp,pspheads,string, comm)
104 :
105 : !Arguments ------------------------------------
106 : !scalars
107 : integer,intent(in) :: iout,lenstr,msym,ndtset,ndtset_alloc,npsp, comm
108 : character(len=*),intent(in) :: string
109 : !arrays
110 : integer,intent(in) :: mband_upper_(0:ndtset_alloc)
111 : type(dataset_type),intent(inout) :: dtsets(0:ndtset_alloc)
112 : type(pspheader_type),intent(in) :: pspheads(npsp)
113 :
114 : !Local variables -------------------------------
115 : !scalars
116 : integer :: idtset,jdtset,mband_upper,nsheps,nshsigx,nshwfn,usepaw
117 : !integer,parameter :: master = 0
118 : real(dp) :: ucvol
119 : !arrays
120 : integer :: bravais(11)
121 : real(dp) :: gmet(3,3),gprimd(3,3),rmet(3,3),rprimd(3,3)
122 1428 : real(dp),allocatable :: zionpsp(:)
123 : !*************************************************************************
124 :
125 8387 : do idtset=1,ndtset_alloc
126 6959 : jdtset=dtsets(idtset)%jdtset ; if(ndtset==0)jdtset=0
127 83508 : bravais(:)=dtsets(idtset)%bravais(:)
128 6959 : mband_upper =mband_upper_(idtset)
129 6959 : usepaw=dtsets(idtset)%usepaw
130 : ! Allocate arrays
131 20877 : ABI_MALLOC(zionpsp,(npsp))
132 15565 : zionpsp(:)=pspheads(1:npsp)%zionpsp
133 :
134 6959 : call mkrdim(dtsets(idtset)%acell_orig(1:3,1),dtsets(idtset)%rprim_orig(1:3,1:3,1),rprimd)
135 6959 : call metric(gmet,gprimd,-1,rmet,rprimd,ucvol)
136 :
137 : ! Here, nearly all the remaining input variables are initialized
138 6959 : call invars2(bravais,dtsets(idtset),iout,jdtset,lenstr,mband_upper,msym,npsp,string,usepaw,zionpsp,ucvol,comm)
139 :
140 6959 : ABI_FREE(zionpsp)
141 :
142 8387 : if (ANY(dtsets(idtset)%optdriver == [RUNL_SCREENING,RUNL_SIGMA,RUNL_BSE])) then
143 : ! For GW or BSE calculations, we only use (npwwfn|ecutwfn) G-vectors read from the KSS file,
144 : ! therefore the FFT box for the density should be defined according to ecut=ecutwfn.
145 :
146 378 : nshwfn=0
147 : call setshells(dtsets(idtset)%ecutwfn,dtsets(idtset)%npwwfn,nshwfn,&
148 378 : dtsets(idtset)%nsym,gmet,gprimd,dtsets(idtset)%symrel,'wfn',ucvol)
149 :
150 : ! MG: Hack to avoid portability problems under gfortran:
151 : ! getng and getmpw are indeed quite sensitive if ecut is small
152 : ! and, in the GW tests, mpw and ngfft might depend on the compiler used.
153 : ! the problem shows up if we use npwwfn instead of ecutwfn, a good reason for removing npwwfn!
154 378 : dtsets(idtset)%ecutwfn=dtsets(idtset)%ecutwfn-tol14
155 : ! MG: This is a kind of a hack, but the problem is ecutwfn that is too much redundant!
156 378 : dtsets(idtset)%ecut=dtsets(idtset)%ecutwfn
157 :
158 : ! Close the shell for (W|chi0)
159 378 : nsheps=0
160 : call setshells(dtsets(idtset)%ecuteps,dtsets(idtset)%npweps,nsheps,&
161 378 : dtsets(idtset)%nsym,gmet,gprimd,dtsets(idtset)%symrel,'eps',ucvol)
162 :
163 : ! Close the shell for the exchange term.
164 378 : nshsigx=0
165 : call setshells(dtsets(idtset)%ecutsigx,dtsets(idtset)%npwsigx,nshsigx,&
166 378 : dtsets(idtset)%nsym,gmet,gprimd,dtsets(idtset)%symrel,'sigx',ucvol)
167 : end if ! (SIGMA|SCREENING|SCGW|BSE|RDFTM)
168 :
169 : end do
170 :
171 1428 : end subroutine invars2m
172 : !!***
173 :
174 : !!****f* ABINIT/invars2
175 : !! NAME
176 : !! invars2
177 : !!
178 : !! FUNCTION
179 : !! Initialize variables for the ABINIT code, for one particular dataset, characterized by jdtset.
180 : !! Note: some parameters have already been read in invars0 and invars1,
181 : !! and were used to dimension the arrays needed here.
182 : !!
183 : !! INPUTS
184 : !! bravais(11): bravais(1)=iholohedry
185 : !! bravais(2)=center
186 : !! bravais(3:11)=coordinates of rprim in the axes
187 : !! of the conventional bravais lattice (*2 if center/=0)
188 : !! iout=unit number for echoed output
189 : !! jdtset=number of the dataset looked for
190 : !! lenstr=actual length of the string
191 : !! mband=maximum number of bands for any k-point
192 : !! msym=default maximal number of symmetries
193 : !! npsp=number of pseudopotentials
194 : !! string*(*)=character string containing all the input data.
195 : !! Initialized previously in instrng.
196 : !! usepaw= 0 for non paw calculation; =1 for paw calculation
197 : !! zionpsp(npsp)=valence charge of each type of atom (coming from the psp files)
198 : !! ucvol: Unit cell volume
199 : !! comm=MPI communicator
200 : !!
201 : !! OUTPUT
202 : !! (see side effects)
203 : !!
204 : !! SIDE EFFECTS
205 : !! Input/Output:
206 : !! dtset=<type datafiles_type>contains all input variables,
207 : !! some of which are initialized here, while other were already
208 : !! All rest of arguments given alphabetically from acell (length scales)
209 : !! to wtk (k-point weights), used to control running of the main routine.
210 : !! See abinit_help for definitions of these variables.
211 : !! These values become defined by being read from string,
212 : !! that contains all information from the input file,
213 : !! in a compressed, standardized, format
214 : !! At the input, they already contain a default value.
215 : !!
216 : !! SOURCE
217 :
218 6959 : subroutine invars2(bravais,dtset,iout,jdtset,lenstr,mband,msym,npsp,string,usepaw,zionpsp,ucvol,comm)
219 :
220 : !Arguments ------------------------------------
221 : !scalars
222 : integer,intent(in) :: iout,jdtset,lenstr,mband,msym,npsp,usepaw, comm
223 : character(len=*),intent(in) :: string
224 : type(dataset_type),intent(inout) :: dtset
225 : real(dp),intent(in) :: ucvol
226 : !arrays
227 : integer,intent(in) :: bravais(11)
228 : real(dp),intent(in) :: zionpsp(npsp)
229 :
230 : !Local variables-------------------------------
231 : !scalars
232 : integer,parameter :: master = 0
233 : integer :: bantot,berryopt,dmatsize,ndim,getocc,narr,nprocs
234 : integer :: iat,iatom,iband,ii,iimage,ikpt,intimage,ionmov,isppol,ixc_here
235 : integer :: densfor_pred,ipsp,iscf,isiz,itypat,jj,kptopt,lpawu,marr,natom,natomcor,nband1,nberry
236 : integer :: niatcon,nimage,nkpt,nkpthf,npspalch,nqpt,nsp,nspinor,nsppol,nsym,ntypalch,ntypat,ntyppure
237 : integer :: occopt,occopt_tmp,response,sumnbl,tfband,tnband,tread,tread_alt,tread_dft,tread_fock,tread_key,tread_extrael
238 : integer :: tread_brange, tread_erange, tread_kfilter, tread_qgbt, tread_cart
239 : integer :: itol, itol_gen, ds_input, ifreq, ncerr, ierr, image, tread_dipdip, my_rank
240 : integer :: itol_wfr, itol_gen_wfr
241 : logical :: xc_is_mgga,xc_is_pot_only,xc_need_kden,xc_has_kxc
242 : real(dp) :: areaxy,cellcharge_min,fband,kptrlen,nelectjell,sum_spinat
243 : real(dp) :: rhoavg,zelect,zval
244 : real(dp) :: toldfe_, tolrff_, toldff_, tolwfr_, tolvrs_, toldmag_
245 : real(dp) :: tolmxde_, tolmxf_
246 : character(len=500) :: msg
247 : character(len=fnlen) :: key_value
248 361868 : type(crystal_t) :: cryst
249 180934 : type(kmesh_t) :: kmesh, qmesh
250 : !arrays
251 : integer :: vacuum(3)
252 6959 : integer,allocatable :: iatcon(:),natcon(:), intarr(:)
253 : real(dp) :: tsec(2),rprimd(3,3) ! qgbt(3),
254 6959 : real(dp),allocatable :: dmatpawu_tmp(:), dprarr(:)
255 20877 : type(libxc_functional_type) :: xcfunc(2)
256 : ! *************************************************************************
257 :
258 6959 : call timab(191,1,tsec)
259 :
260 6959 : nprocs = xmpi_comm_size(comm); my_rank = xmpi_comm_rank(comm)
261 :
262 : ! Compute the maximum size of arrays intarr and dprarr
263 6959 : natom=dtset%natom
264 6959 : nimage=dtset%nimage
265 6959 : nkpt=dtset%nkpt
266 6959 : nkpthf=dtset%nkpthf
267 6959 : npspalch=dtset%npspalch
268 6959 : nspinor=dtset%nspinor
269 6959 : nsppol=dtset%nsppol
270 6959 : ntypat=dtset%ntypat
271 6959 : ntypalch=dtset%ntypalch
272 6959 : ntyppure=dtset%ntyppure
273 :
274 6959 : dmatsize=0 ! dmatpu not available for usepawu<0
275 6959 : if (dtset%usepawu>0.and.dtset%usedmatpu/=0) then
276 64 : do iatom=1,natom
277 49 : lpawu=dtset%lpawu(dtset%typat(iatom))
278 64 : if (lpawu/=-1) dmatsize=dmatsize+nsppol*nspinor*(2*lpawu+1)**2
279 : end do
280 : end if
281 :
282 : marr=max(3*natom,&
283 : nkpt*nsppol*mband,&
284 : 2*dtset%nkptgw*nsppol,&
285 : dmatsize,&
286 : 3*nkpt,&
287 : npsp,&
288 : ntypat,&
289 : 9*msym,&
290 : 60,100,&
291 : 3*dtset%nconeq*natom,&
292 : nimage,&
293 : 3*dtset%nqptdm,&
294 : 3*dtset%natsph_extra,&
295 : dtset%natvshift*nsppol*natom,&
296 6959 : 3*dtset%nzchempot*ntypat)
297 :
298 20877 : ABI_MALLOC(intarr,(marr))
299 20877 : ABI_MALLOC(dprarr,(marr))
300 :
301 : !----------------------------------------------------------------------------
302 :
303 : !**** Read parameters which set remaining array dimensions ****
304 :
305 : !Note: some parameters have already been read in invars0 and invars1
306 : !Also, some checking is needed here.
307 :
308 : !Read ngfft(1), ngfft(2), and ngfft(3), then ngfft(7)=fftalg and ngfft(8)=fftcache.
309 : !Read ngfftdg(1:3)
310 :
311 6959 : call intagm(dprarr,intarr,jdtset,marr,3,string(1:lenstr),'ngfft',tread,'INT')
312 8315 : if(tread==1) dtset%ngfft(1:3)=intarr(1:3)
313 :
314 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'fftalg',tread,'INT')
315 6959 : if(tread==1) then
316 261 : dtset%ngfft(7)=intarr(1)
317 261 : if (usepaw==1) dtset%ngfftdg(7)=intarr(1)
318 : end if
319 :
320 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'fftcache',tread,'INT')
321 :
322 6959 : if(tread==1) then
323 2 : dtset%ngfft(8)=intarr(1)
324 2 : if (usepaw==1) dtset%ngfftdg(8)=intarr(1)
325 : end if
326 :
327 6959 : call intagm(dprarr,intarr,jdtset,marr,3,string(1:lenstr),'ngfftdg',tread,'INT')
328 7577 : if(tread==1) dtset%ngfftdg(1:3)=intarr(1:3)
329 :
330 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'mqgrid',tread,'INT')
331 6959 : if(tread==1) dtset%mqgrid=intarr(1)
332 :
333 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'mqgriddg',tread,'INT')
334 6959 : if(tread==1) dtset%mqgriddg=intarr(1)
335 :
336 : ! Make special arrangements to check nband: may be a scalar
337 : ! (for occopt=0, 1 or 3, 4, 5, 6, 7, 8) or may be an array (for occopt=2)
338 :
339 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'occopt',tread,'INT')
340 6959 : if(tread==1) dtset%occopt=intarr(1)
341 6959 : occopt=dtset%occopt
342 :
343 : ! check for variables related to genetic algorithm. ga_n_rules has been already read
344 :
345 6959 : if (dtset%imgmov==4) then
346 1 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'ga_algor',tread,'INT')
347 1 : if(tread==1) dtset%ga_algor=intarr(1)
348 :
349 1 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'ga_fitness',tread,'INT')
350 1 : if(tread==1) dtset%ga_fitness=intarr(1)
351 :
352 1 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'ga_opt_percent',tread,'ENE')
353 1 : if(tread==1) dtset%ga_opt_percent=dprarr(1)
354 :
355 1 : call intagm(dprarr,intarr,jdtset,marr,dtset%ga_n_rules,string(1:lenstr),'ga_rules',tread,'INT')
356 1 : if(tread==1)then
357 5 : dtset%ga_rules(1:dtset%ga_n_rules)=intarr(1:dtset%ga_n_rules)
358 5 : do ii=1,dtset%ga_n_rules
359 5 : if(dtset%ga_rules(ii)<0)then
360 : write(msg, '(3a)' )&
361 0 : 'All values for Genetic rules must be greater than 0.',ch10,&
362 0 : 'Action: check the values of ga_rules.'
363 0 : ABI_ERROR(msg)
364 : end if
365 : end do
366 : end if
367 : end if
368 :
369 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'gwaclowrank',tread,'INT')
370 6959 : if(tread==1) dtset%gwaclowrank=intarr(1)
371 :
372 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'gwcalctyp',tread,'INT')
373 6959 : if(tread==1) dtset%gwcalctyp=intarr(1)
374 :
375 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'gwcomp',tread,'INT')
376 6959 : if(tread==1) dtset%gwcomp=intarr(1)
377 :
378 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'gwencomp',tread,'ENE')
379 6959 : if(tread==1) dtset%gwencomp=dprarr(1)
380 :
381 6959 : if (usepaw==1) then
382 1181 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'gw_sigxcore',tread,'INT')
383 1181 : if(tread==1) dtset%gw_sigxcore=intarr(1)
384 : end if
385 :
386 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'gwmem',tread,'INT')
387 6959 : if(tread==1) dtset%gwmem=intarr(1)
388 :
389 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'gwr_nstep',tread,'INT')
390 6959 : if(tread==1) dtset%gwr_nstep=intarr(1)
391 :
392 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'gwr_fit',tread,'INT')
393 6959 : if(tread==1) dtset%gwr_fit=intarr(1)
394 :
395 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'gwr_tolqpe',tread,'ENE')
396 6959 : if(tread==1) dtset%gwr_tolqpe=dprarr(1)
397 :
398 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'gwls_stern_kmax',tread,'INT')
399 6959 : if(tread==1) dtset%gwls_stern_kmax=intarr(1)
400 :
401 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'gwls_npt_gauss_quad',tread,'INT')
402 6959 : if(tread==1) dtset%gwls_npt_gauss_quad=intarr(1)
403 :
404 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'gwls_diel_model',tread,'INT')
405 6959 : if(tread==1) dtset%gwls_diel_model=intarr(1)
406 :
407 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'gwls_model_parameter',tread,'ENE')
408 6959 : if(tread==1) dtset%gwls_model_parameter=dprarr(1)
409 :
410 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'gwls_recycle',tread,'INT')
411 6959 : if(tread==1) dtset%gwls_recycle=intarr(1)
412 :
413 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'gwls_print_debug',tread,'INT')
414 6959 : if(tread==1) dtset%gwls_print_debug=intarr(1)
415 :
416 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'gwls_nseeds',tread,'INT')
417 6959 : if(tread==1) dtset%gwls_nseeds=intarr(1)
418 :
419 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'gwls_kmax_complement',tread,'INT')
420 6959 : if(tread==1) dtset%gwls_kmax_complement=intarr(1)
421 :
422 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'gwls_kmax_poles',tread,'INT')
423 6959 : if(tread==1) dtset%gwls_kmax_poles=intarr(1)
424 :
425 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'gwls_kmax_analytic',tread,'INT')
426 6959 : if(tread==1) dtset%gwls_kmax_analytic=intarr(1)
427 :
428 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'gwls_kmax_numeric',tread,'INT')
429 6959 : if(tread==1) dtset%gwls_kmax_numeric=intarr(1)
430 :
431 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'gwls_exchange',tread,'INT')
432 6959 : if(tread==1) dtset%gwls_exchange=intarr(1)
433 :
434 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'gwls_correlation',tread,'INT')
435 6959 : if(tread==1) dtset%gwls_correlation=intarr(1)
436 :
437 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'gwls_band_index',tread,'INT')
438 6959 : if(tread==1) dtset%gwls_band_index=intarr(1)
439 :
440 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'gw1rdm',tread,'INT')
441 6959 : if(tread==1) dtset%gw1rdm=intarr(1)
442 :
443 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'x1rdm',tread,'INT')
444 6959 : if(tread==1) dtset%x1rdm=intarr(1)
445 :
446 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'prtchkprdm',tread,'INT')
447 6959 : if(tread==1) dtset%prtchkprdm=intarr(1)
448 :
449 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'irdchkprdm',tread,'INT')
450 6959 : if(tread==1) dtset%irdchkprdm=intarr(1)
451 :
452 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'gwls_first_seed',tread,'INT')
453 6959 : if(tread==1) then
454 6 : dtset%gwls_first_seed=intarr(1)
455 : else
456 6953 : dtset%gwls_first_seed=dtset%gwls_band_index
457 : end if
458 :
459 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'extfpmd_nbcut',tread,'INT')
460 6959 : if(tread==1) dtset%extfpmd_nbcut=intarr(1)
461 :
462 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'extfpmd_nbdbuf',tread,'INT')
463 6959 : if(tread==1) dtset%extfpmd_nbdbuf=intarr(1)
464 :
465 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'extfpmd_nband',tread,'INT')
466 6959 : if(tread==1) dtset%extfpmd_nband=intarr(1)
467 :
468 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'extfpmd_pawsph',tread,'INT')
469 6959 : if(tread==1) dtset%extfpmd_pawsph=intarr(1)
470 :
471 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'extfpmd_prterr',tread,'INT')
472 6959 : if(tread==1) dtset%extfpmd_prterr=intarr(1)
473 :
474 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'rhoqpmix',tread,'DPR')
475 6959 : if(tread==1) dtset%rhoqpmix=dprarr(1)
476 :
477 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'rifcsph',tread,'DPR')
478 6959 : if(tread==1) dtset%rifcsph=dprarr(1)
479 :
480 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'nfreqim',tread,'INT')
481 6959 : if(tread==1) dtset%nfreqim=intarr(1)
482 6959 : if (dtset%cd_customnimfrqs/=0) then
483 : write(msg, '(3a)' )&
484 1 : 'cd_customnimfrqs not equal to zero and not equal to nfreqim',ch10,&
485 2 : 'setting nfreqim = cd_customnimfrqs'
486 1 : ABI_WARNING(msg)
487 1 : dtset%nfreqim = dtset%cd_customnimfrqs
488 : end if
489 :
490 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'nfreqim_conv',tread,'INT')
491 6959 : if(tread==1) dtset%nfreqim_conv=intarr(1)
492 :
493 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'freqim_alpha',tread,'DPR')
494 6959 : if(tread==1) dtset%freqim_alpha=dprarr(1)
495 :
496 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'freqremin',tread,'ENE')
497 6959 : if(tread==1) dtset%freqremin=dprarr(1)
498 :
499 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'freqremax',tread,'ENE')
500 6959 : if(tread==1) dtset%freqremax=dprarr(1)
501 :
502 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'nfreqre',tread,'INT')
503 6959 : if(tread==1) dtset%nfreqre=intarr(1)
504 :
505 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'nfreqsp',tread,'INT')
506 6959 : if(tread==1) dtset%nfreqsp=intarr(1)
507 :
508 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'freqspmax',tread,'ENE')
509 6959 : if(tread==1) dtset%freqspmax=dprarr(1)
510 :
511 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'freqspmin',tread,'ENE')
512 6959 : if(tread==1) then
513 : ! If found, set it
514 1 : dtset%freqspmin=dprarr(1)
515 : else
516 : ! Else give it the value -freqspmax
517 6958 : dtset%freqspmin=-dtset%freqspmax
518 : end if
519 :
520 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'gw_frqim_inzgrid',tread,'INT')
521 6959 : if(tread==1) dtset%gw_frqim_inzgrid=intarr(1)
522 :
523 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'gw_frqre_inzgrid',tread,'INT')
524 6959 : if(tread==1) dtset%gw_frqre_inzgrid=intarr(1)
525 :
526 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'gw_frqre_tangrid',tread,'INT')
527 6959 : if(tread==1) dtset%gw_frqre_tangrid=intarr(1)
528 :
529 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'gw_invalid_freq',tread,'INT')
530 6959 : if(tread==1) dtset%gw_invalid_freq=intarr(1)
531 :
532 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'gw_icutcoul',tread,'INT')
533 6959 : if(tread==1) dtset%gw_icutcoul=intarr(1)
534 :
535 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'gw_qprange',tread,'INT')
536 6959 : if(tread==1) dtset%gw_qprange=intarr(1)
537 :
538 6959 : if(dtset%cd_customnimfrqs/=0) then
539 1 : call intagm(dprarr,intarr,jdtset,marr,dtset%cd_customnimfrqs,string(1:lenstr),'cd_imfrqs',tread,'ENE')
540 1 : if(tread==1) then
541 5 : dtset%cd_imfrqs(1:dtset%cd_customnimfrqs)=dprarr(1:dtset%cd_customnimfrqs)
542 4 : do ifreq=1,dtset%cd_customnimfrqs-1
543 4 : if (dtset%cd_imfrqs(ifreq+1)<dtset%cd_imfrqs(ifreq)) then
544 : write(msg, '(3a)' )&
545 0 : 'The frequencies specified in cd_imfrqs must be strictly increasing',ch10,&
546 0 : 'Action: Correct this in your input file'
547 0 : ABI_ERROR(msg)
548 : end if
549 : end do
550 : end if
551 : end if
552 :
553 6959 : if(dtset%gw_customnfreqsp/=0) then
554 8 : call intagm(dprarr,intarr,jdtset,marr,dtset%gw_customnfreqsp,string(1:lenstr),'gw_freqsp',tread,'ENE')
555 8 : if(tread==1) then
556 23 : dtset%gw_freqsp(1:dtset%gw_customnfreqsp)=dprarr(1:dtset%gw_customnfreqsp)
557 15 : do ifreq=1,dtset%gw_customnfreqsp-1
558 15 : if (dtset%gw_freqsp(ifreq+1)<dtset%gw_freqsp(ifreq)) then
559 : write(msg, '(3a)' )&
560 0 : 'The frequencies specified in gw_freqsp must be strictly increasing',ch10,&
561 0 : 'Action: Correct this in your input file'
562 0 : ABI_ERROR(msg)
563 : end if
564 : end do
565 : end if
566 : end if
567 :
568 6959 : if(dtset%gwls_n_proj_freq/=0) then
569 0 : call intagm(dprarr,intarr,jdtset,marr,dtset%gwls_n_proj_freq,string(1:lenstr),'gwls_list_proj_freq',tread,'ENE')
570 0 : if(tread==1) then
571 0 : dtset%gwls_list_proj_freq(1:dtset%gwls_n_proj_freq)=dprarr(1:dtset%gwls_n_proj_freq)
572 : end if
573 : end if
574 :
575 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'cd_full_grid',tread,'INT')
576 6959 : if(tread==1) dtset%cd_full_grid=intarr(1)
577 :
578 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'cd_frqim_method',tread,'INT')
579 6959 : if(tread==1) dtset%cd_frqim_method=intarr(1)
580 :
581 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'cd_halfway_freq',tread,'ENE')
582 6959 : if(tread==1) dtset%cd_halfway_freq=dprarr(1)
583 :
584 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'cd_max_freq',tread,'ENE')
585 6959 : if(tread==1) dtset%cd_max_freq=dprarr(1)
586 :
587 6959 : call intagm(dprarr,intarr,jdtset,marr,2,string(1:lenstr),'cd_subset_freq',tread,'INT')
588 6959 : if(tread==1) dtset%cd_subset_freq(1:2)=intarr(1:2)
589 :
590 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'gwrpacorr',tread,'INT')
591 6959 : if(tread==1) dtset%gwrpacorr=intarr(1)
592 :
593 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'gwgmcorr',tread,'INT')
594 6959 : if(tread==1) dtset%gwgmcorr=intarr(1)
595 :
596 6959 : narr = size(dtset%gwr_np_kgts)
597 6959 : call intagm(dprarr, intarr, jdtset, marr, narr, string(1:lenstr), 'gwr_np_kgts', tread, 'INT')
598 6959 : if (tread == 1) dtset%gwr_np_kgts = intarr(1:narr)
599 :
600 6959 : narr = size(dtset%gwr_ucsc_batch)
601 6959 : call intagm(dprarr, intarr, jdtset, marr, narr, string(1:lenstr), 'gwr_ucsc_batch', tread, 'INT')
602 6959 : if (tread == 1) dtset%gwr_ucsc_batch = intarr(1:narr)
603 :
604 6959 : call intagm(dprarr, intarr, jdtset, marr, 1, string(1:lenstr), 'gwr_ntau', tread,'INT')
605 6959 : if (tread == 1) dtset%gwr_ntau = intarr(1)
606 :
607 6959 : call intagm(dprarr, intarr, jdtset, marr, 1, string(1:lenstr), 'gwr_chi_algo', tread,'INT')
608 6959 : if (tread == 1) dtset%gwr_chi_algo = intarr(1)
609 6959 : call intagm(dprarr, intarr, jdtset, marr, 1, string(1:lenstr), 'gwr_sigma_algo', tread,'INT')
610 6959 : if (tread == 1) dtset%gwr_sigma_algo = intarr(1)
611 6959 : call intagm(dprarr, intarr, jdtset, marr, 1, string(1:lenstr), 'gwr_rpa_ncut', tread,'INT')
612 6959 : if (tread == 1) dtset%gwr_rpa_ncut = intarr(1)
613 :
614 6959 : call intagm(dprarr, intarr, jdtset, marr, 1, string(1:lenstr), 'gwr_boxcutmin', tread, 'DPR')
615 6959 : if (tread == 1) dtset%gwr_boxcutmin = dprarr(1)
616 :
617 6959 : call intagm(dprarr, intarr, jdtset, marr, 1, string(1:lenstr), 'gwr_max_hwtene', tread, 'ENE')
618 6959 : if (tread == 1) dtset%gwr_max_hwtene = dprarr(1)
619 :
620 6959 : call intagm(dprarr, intarr, jdtset, marr, 1, string(1:lenstr), 'gwr_regterm', tread, 'DPR')
621 6959 : if (tread == 1) dtset%gwr_regterm = dprarr(1)
622 :
623 6959 : call intagm(dprarr, intarr, jdtset, marr, 1, string(1:lenstr), "gwr_task", tread, 'KEY', key_value=key_value)
624 6959 : if (tread == 1) dtset%gwr_task = toupper(trim(key_value))
625 :
626 : ! RESPFN integer input variables (needed here to get the value of response)
627 : ! Warning: rfddk,rfelfd,rfmagn,rfphon,rfstrs,rfsrs_ref,rf2_dkdk and rf2_dkde are also read in invars1
628 :
629 : !call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'rfasr',tread,'INT')
630 : !if(tread==1) dtset%rfasr=intarr(1)
631 :
632 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'asr',tread,'INT')
633 6959 : if(tread==1) dtset%asr=intarr(1)
634 :
635 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'chneut',tread,'INT')
636 6959 : if(tread==1) dtset%chneut=intarr(1)
637 :
638 :
639 6959 : call intagm(dprarr,intarr,jdtset,marr,2,string(1:lenstr),'rfatpol',tread,'INT')
640 7571 : if(tread==1) dtset%rfatpol(1:2)=intarr(1:2)
641 6959 : if(dtset%rfatpol(1)==-1)then
642 6653 : dtset%rfatpol(1)=1
643 : endif
644 6959 : if(dtset%rfatpol(2)==-1)then
645 6653 : dtset%rfatpol(2)=dtset%natom
646 : endif
647 :
648 6959 : call intagm(dprarr,intarr,jdtset,marr,2,string(1:lenstr),'mpatpol',tread,'INT')
649 6973 : if(tread==1) dtset%mpatpol(1:2)=intarr(1:2)
650 6959 : if(dtset%mpatpol(1)==-1)then
651 6952 : dtset%mpatpol(1)=1
652 : endif
653 6959 : if(dtset%mpatpol(2)==-1)then
654 6952 : dtset%mpatpol(2)=dtset%natom
655 : endif
656 :
657 6959 : call intagm(dprarr,intarr,jdtset,marr,3,string(1:lenstr),'rfdir',tread,'INT')
658 8495 : if(tread==1) dtset%rfdir(1:3)=intarr(1:3)
659 :
660 6959 : call intagm(dprarr,intarr,jdtset,marr,3,string(1:lenstr),'mpdir',tread,'INT')
661 6980 : if(tread==1) dtset%mpdir(1:3)=intarr(1:3)
662 :
663 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'rfddk',tread,'INT')
664 6959 : if(tread==1) dtset%rfddk=intarr(1)
665 :
666 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'rfelfd',tread,'INT')
667 6959 : if(tread==1) dtset%rfelfd=intarr(1)
668 :
669 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'rfmagn',tread,'INT')
670 6959 : if(tread==1) dtset%rfmagn=intarr(1)
671 :
672 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'rfmeth',tread,'INT')
673 6959 : if(tread==1) dtset%rfmeth=intarr(1)
674 :
675 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'rfphon',tread,'INT')
676 6959 : if(tread==1) dtset%rfphon=intarr(1)
677 :
678 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'rfstrs',tread,'INT')
679 6959 : if(tread==1) dtset%rfstrs=intarr(1)
680 :
681 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'rfstrs_ref',tread,'INT')
682 6959 : if(tread==1) dtset%rfstrs_ref=intarr(1)
683 :
684 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'rf2_dkdk',tread,'INT')
685 6959 : if(tread==1) dtset%rf2_dkdk=intarr(1)
686 :
687 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'rf2_dkde',tread,'INT')
688 6959 : if(tread==1) dtset%rf2_dkde=intarr(1)
689 :
690 6959 : call intagm(dprarr,intarr,jdtset,marr,3,string(1:lenstr),'rf2_pert1_dir',tread,'INT')
691 6974 : if(tread==1) dtset%rf2_pert1_dir(1:3)=intarr(1:3)
692 :
693 6959 : call intagm(dprarr,intarr,jdtset,marr,3,string(1:lenstr),'rf2_pert2_dir',tread,'INT')
694 6974 : if(tread==1) dtset%rf2_pert2_dir(1:3)=intarr(1:3)
695 :
696 : ! Set value of response to 1 and also set rfdir to 1 1 1 if we are doing
697 : ! response calculation but rfdir was left at default 0 0 0 value.
698 : ! For rf2_dkdk and rf2_dkde, we do the same for rf2_pert1_dir and rf2_pert2_dir
699 6959 : response=0
700 : if(dtset%rfddk/=0 .or. dtset%rf2_dkdk/=0 .or. dtset%rf2_dkde/=0 .or. dtset%rfelfd/=0 .or. &
701 6959 : dtset%rfphon/=0 .or. dtset%rfstrs/=0 ) then
702 709 : response=1
703 709 : if( (dtset%rfdir(1) == 0) .and. (dtset%rfdir(2) == 0) .and. (dtset%rfdir(3) == 0) ) dtset%rfdir(1:3) = 1
704 709 : if (dtset%rf2_dkdk/=0 .or. dtset%rf2_dkde/=0) then
705 100 : if (sum(abs(dtset%rf2_pert1_dir)) == 0) dtset%rf2_pert1_dir(:) = 1
706 100 : if (sum(abs(dtset%rf2_pert2_dir)) == 0) dtset%rf2_pert2_dir(:) = 1
707 : end if
708 : end if
709 :
710 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'rmm_diis',tread,'INT')
711 6959 : if(tread==1) dtset%rmm_diis=intarr(1)
712 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'rmm_diis_savemem',tread,'INT')
713 6959 : if(tread==1) dtset%rmm_diis_savemem=intarr(1)
714 :
715 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'nonlinear_info',tread,'INT')
716 6959 : if(tread==1) dtset%nonlinear_info=intarr(1)
717 :
718 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'nonlop_ylm_count',tread,'INT')
719 6959 : if(tread==1) dtset%nonlop_ylm_count=intarr(1)
720 :
721 : !Need always to be read, in order to change the default value.
722 6959 : call intagm(dprarr,intarr,jdtset,marr,2,string(1:lenstr),'d3e_pert1_atpol',tread,'INT')
723 6995 : if(tread==1) dtset%d3e_pert1_atpol(1:2)=intarr(1:2)
724 6959 : if(dtset%d3e_pert1_atpol(1)==-1)then
725 6941 : dtset%d3e_pert1_atpol(1)=1
726 : endif
727 6959 : if(dtset%d3e_pert1_atpol(2)==-1)then
728 6941 : dtset%d3e_pert1_atpol(2)=dtset%natom
729 : endif
730 :
731 6959 : call intagm(dprarr,intarr,jdtset,marr,2,string(1:lenstr),'d3e_pert2_atpol',tread,'INT')
732 6981 : if(tread==1) dtset%d3e_pert2_atpol(1:2)=intarr(1:2)
733 6959 : if(dtset%d3e_pert2_atpol(1)==-1)then
734 6948 : dtset%d3e_pert2_atpol(1)=1
735 : endif
736 6959 : if(dtset%d3e_pert2_atpol(2)==-1)then
737 6948 : dtset%d3e_pert2_atpol(2)=dtset%natom
738 : endif
739 :
740 6959 : call intagm(dprarr,intarr,jdtset,marr,2,string(1:lenstr),'d3e_pert3_atpol',tread,'INT')
741 6973 : if(tread==1) dtset%d3e_pert3_atpol(1:2)=intarr(1:2)
742 6959 : if(dtset%d3e_pert3_atpol(1)==-1)then
743 6952 : dtset%d3e_pert3_atpol(1)=1
744 : endif
745 6959 : if(dtset%d3e_pert3_atpol(2)==-1)then
746 6952 : dtset%d3e_pert3_atpol(2)=dtset%natom
747 : endif
748 :
749 :
750 6959 : call intagm(dprarr,intarr,jdtset,marr,3,string(1:lenstr),'d3e_pert1_dir',tread,'INT')
751 7070 : if(tread==1) dtset%d3e_pert1_dir(1:3)=intarr(1:3)
752 :
753 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'d3e_pert1_elfd',tread,'INT')
754 6959 : if(tread==1) dtset%d3e_pert1_elfd=intarr(1)
755 :
756 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'d3e_pert1_phon',tread,'INT')
757 6959 : if(tread==1) dtset%d3e_pert1_phon=intarr(1)
758 :
759 6959 : call intagm(dprarr,intarr,jdtset,marr,3,string(1:lenstr),'d3e_pert2_dir',tread,'INT')
760 7070 : if(tread==1) dtset%d3e_pert2_dir(1:3)=intarr(1:3)
761 :
762 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'d3e_pert2_elfd',tread,'INT')
763 6959 : if(tread==1) dtset%d3e_pert2_elfd=intarr(1)
764 :
765 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'d3e_pert2_phon',tread,'INT')
766 6959 : if(tread==1) dtset%d3e_pert2_phon=intarr(1)
767 :
768 6959 : call intagm(dprarr,intarr,jdtset,marr,3,string(1:lenstr),'d3e_pert3_dir',tread,'INT')
769 7055 : if(tread==1) dtset%d3e_pert3_dir(1:3)=intarr(1:3)
770 :
771 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'d3e_pert3_elfd',tread,'INT')
772 6959 : if(tread==1) dtset%d3e_pert3_elfd=intarr(1)
773 :
774 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'d3e_pert3_phon',tread,'INT')
775 6959 : if(tread==1) dtset%d3e_pert3_phon=intarr(1)
776 :
777 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'usepead',tread,'INT')
778 6959 : if(tread==1) dtset%usepead=intarr(1)
779 :
780 6959 : response=0
781 : if(dtset%rfddk/=0 .or. dtset%rfphon/=0 .or. dtset%rfelfd/=0 .or. &
782 : dtset%rfstrs/=0 .or. dtset%rf2_dkdk/=0 .or. dtset%rf2_dkde/=0 .or. &
783 : dtset%d3e_pert1_elfd/=0 .or. dtset%d3e_pert1_phon/=0 .or. &
784 : dtset%d3e_pert2_elfd/=0 .or. dtset%d3e_pert2_phon/=0 .or. &
785 6959 : dtset%d3e_pert3_elfd/=0 .or. dtset%d3e_pert3_phon/=0 ) response=1
786 :
787 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'prepanl',tread,'INT')
788 6959 : if(tread==1) dtset%prepanl=intarr(1)
789 :
790 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'prepgkk',tread,'INT')
791 6959 : if(tread==1) dtset%prepgkk=intarr(1)
792 :
793 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'use_nonscf_gkk',tread,'INT')
794 6959 : if(tread==1) dtset%use_nonscf_gkk=intarr(1)
795 :
796 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'use_yaml',tread,'INT')
797 6959 : if(tread==1) dtset%use_yaml=intarr(1)
798 :
799 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'use_oldchi',tread,'INT')
800 6959 : if(tread==1) dtset%use_oldchi=intarr(1)
801 :
802 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'brav',tread,'INT')
803 6959 : if(tread==1) dtset%brav=intarr(1)
804 :
805 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'boxcutmin',tread,'DPR')
806 6959 : if(tread==1) dtset%boxcutmin=dprarr(1)
807 :
808 : !Initialize cellcharge, that might differ for each image
809 6959 : cellcharge_min=huge(one)
810 14178 : do iimage=1,dtset%nimage
811 7219 : if (dtset%nimage /= 1) call wrtout(std_out, sjoin(' invars2: cellcharge, treat image number: ',itoa(iimage)))
812 :
813 : ! Read cellcharge for each image, but use it only to initialize cellcharge_min
814 : ! The old name 'charge' is still tolerated. Will be removed in due time.
815 7219 : dprarr(1)=dtset%cellcharge(iimage)
816 7219 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'cellcharge',tread,'DPR')
817 7219 : if(tread==1)then
818 34 : dtset%cellcharge(iimage)=dprarr(1)
819 : else
820 7185 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'charge',tread,'DPR')
821 7185 : if(tread==1) dtset%cellcharge(iimage)=dprarr(1)
822 : endif
823 : ! Possibly overwrite cellcharge from the first image with a specific value for the current image
824 7219 : call intagm_img(dprarr,iimage,jdtset,lenstr,dtset%nimage,1,string,'cellcharge',tread_alt,'DPR')
825 7219 : if(tread_alt==1)then
826 191 : dtset%cellcharge(iimage)=dprarr(1)
827 : else
828 7028 : call intagm_img(dprarr,iimage,jdtset,lenstr,dtset%nimage,1,string,'charge',tread_alt,'DPR')
829 7028 : if(tread_alt==1) dtset%cellcharge(iimage)=dprarr(1)
830 : endif
831 :
832 14178 : if(dtset%cellcharge(iimage) < cellcharge_min)cellcharge_min=dtset%cellcharge(iimage)
833 : end do
834 :
835 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'invovl_blksliced',tread,'INT')
836 6959 : if(tread==1)dtset%invovl_blksliced=intarr(1)
837 :
838 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'dosdeltae',tread,'ENE')
839 6959 : if(tread==1) dtset%dosdeltae=dprarr(1)
840 :
841 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'dtion',tread,'DPR')
842 6959 : if(tread==1) dtset%dtion=dprarr(1)
843 :
844 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'dtele',tread,'TIM')
845 6959 : if(tread==1) dtset%dtele=dprarr(1)
846 :
847 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'ecut',tread,'ENE')
848 6959 : if(tread==1) dtset%ecut=dprarr(1)
849 :
850 : ! With planewaves, ecut must use positive ecut
851 : ! Must perform the check here instead of chkinp else the code sigfaults in mpi_setup before calling chkinp
852 6959 : if(dtset%usewvl==0)then
853 6959 : if (dtset%ecut < tol2) then
854 : write(msg, '(3a)' )&
855 0 : 'The input keyword "ecut" is compulsory !',ch10,&
856 0 : 'Action: add a value for "ecut" in the input file.'
857 0 : ABI_ERROR(msg)
858 : end if
859 : end if
860 :
861 :
862 6959 : call intagm(dprarr,intarr,jdtset,marr,size(dtset%einterp),string(1:lenstr),'einterp',tread,'DPR')
863 6975 : if(tread==1) dtset%einterp=dprarr(1:size(dtset%einterp))
864 :
865 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'elph2_imagden',tread,'ENE')
866 6959 : if(tread==1) dtset%elph2_imagden=dprarr(1)
867 :
868 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'esmear',tread,'ENE')
869 6959 : if(tread==1) dtset%esmear=dprarr(1)
870 :
871 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'fermie_nest',tread,'ENE')
872 6959 : if(tread==1) dtset%fermie_nest=dprarr(1)
873 :
874 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'dfpt_sciss',tread,'ENE')
875 6959 : if(tread==1) dtset%dfpt_sciss=dprarr(1)
876 :
877 6959 : call intagm(dprarr,intarr,jdtset,marr,3,string(1:lenstr),'tmesh',tread,'DPR')
878 7193 : if(tread==1) dtset%tmesh=dprarr(1:3)
879 27836 : ABI_CHECK(all(dtset%tmesh >= zero), sjoin("Invalid tmesh containing T < 0:", ltoa(dtset%tmesh)))
880 :
881 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'tsmear',tread,'ENE')
882 6959 : if(tread==1) dtset%tsmear=dprarr(1)
883 :
884 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'vis',tread,'DPR')
885 6959 : if(tread==1) dtset%vis=dprarr(1)
886 :
887 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'vloc_rcut',tread,'LEN')
888 6959 : if(tread==1) dtset%vloc_rcut=dprarr(1)
889 :
890 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'ecutsm',tread,'ENE')
891 6959 : if(tread==1) dtset%ecutsm=dprarr(1)
892 :
893 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'ggtrcut',tread,'DPR')
894 6959 : if(tread==1) dtset%ggtrcut=dprarr(1)
895 :
896 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'exchmix',tread,'DPR')
897 6959 : if(tread==1) dtset%exchmix=dprarr(1)
898 :
899 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'dilatmx',tread,'DPR')
900 6959 : if(tread==1) dtset%dilatmx=dprarr(1)
901 :
902 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'fxcartfactor',tread,'DPR')
903 6959 : if(tread==1) dtset%fxcartfactor=dprarr(1)
904 :
905 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'strfact',tread,'DPR')
906 6959 : if(tread==1) dtset%strfact=dprarr(1)
907 :
908 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'effmass_free',tread,'DPR')
909 6959 : if(tread==1) dtset%effmass_free=dprarr(1)
910 :
911 6959 : call intagm(dprarr,intarr,jdtset,marr,2,string(1:lenstr),'mdtemp',tread,'DPR')
912 7037 : if(tread==1) dtset%mdtemp(1:2)=dprarr(1:2)
913 :
914 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'rfomega',tread,'ENE')
915 6959 : if(tread==1) dtset%rfomega=dprarr(1)
916 :
917 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'rfeta',tread,'ENE')
918 6959 : if(tread==1) dtset%rfeta=dprarr(1)
919 :
920 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'magpen',tread,'ENE')
921 6959 : if(tread==1) dtset%magpen=dprarr(1)
922 :
923 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'prt1mag',tread,'INT')
924 6959 : if(tread==1) dtset%prt1mag=intarr(1)
925 :
926 : !LONG WAVE integer input variables
927 6959 : call intagm(dprarr,intarr,jdtset,marr,2,string(1:lenstr),'d3e_pert1_magat',tread,'INT')
928 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'rf1magat',tread_alt,'INT')
929 6968 : if(tread==1.or.tread_alt==1) dtset%d3e_pert1_magat(1:2)=intarr(1:2)
930 6959 : if (tread_alt==1) tread_key=1
931 6959 : if(dtset%d3e_pert1_magat(1)==-1)then
932 6956 : dtset%d3e_pert1_magat(1)=1
933 : endif
934 6959 : if(dtset%d3e_pert1_magat(2)==-1)then
935 6956 : dtset%d3e_pert1_magat(2)=dtset%natom
936 : endif
937 :
938 6959 : call intagm(dprarr,intarr,jdtset,marr,2,string(1:lenstr),'d3e_pert2_magat',tread,'INT')
939 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'rf2magat',tread_alt,'INT')
940 6968 : if(tread==1.or.tread_alt==1) dtset%d3e_pert2_magat(1:2)=intarr(1:2)
941 6959 : if (tread_alt==1) tread_key=1
942 6959 : if(dtset%d3e_pert2_magat(1)==-1)then
943 6956 : dtset%d3e_pert2_magat(1)=1
944 : endif
945 6959 : if(dtset%d3e_pert2_magat(2)==-1)then
946 6956 : dtset%d3e_pert2_magat(2)=dtset%natom
947 : endif
948 :
949 : ! SCF-Preconditioning input variables
950 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'precon_in_memory',tread,'INT')
951 6959 : if(tread==1) dtset%precon_in_memory=intarr(1)
952 :
953 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'precon_ls_maxite',tread,'INT')
954 6959 : if(tread==1) dtset%precon_ls_maxite=intarr(1)
955 :
956 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'precon_ls_rtol',tread,'DPR')
957 6959 : if(tread==1) dtset%precon_ls_rtol=dprarr(1)
958 :
959 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'precon_tsmear',tread,'ENE')
960 6959 : if(tread==1) dtset%precon_tsmear=dprarr(1)
961 :
962 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'precon_verbose',tread,'INT')
963 6959 : if(tread==1) dtset%precon_verbose=intarr(1)
964 :
965 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'prepalw',tread,'INT')
966 6959 : if(tread==1) dtset%prepalw=intarr(1)
967 :
968 6959 : if(dtset%optdriver==RUNL_LONGWAVE) then
969 17 : tread_key=0
970 :
971 17 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'timdisp',tread,'INT')
972 17 : if(tread==1) dtset%timdisp=intarr(1)
973 :
974 17 : call intagm(dprarr,intarr,jdtset,marr,3,string(1:lenstr),'d3e_pert1_dir',tread,'INT')
975 37 : if(tread==1.or.tread_alt==1) dtset%d3e_pert1_dir(1:3)=intarr(1:3)
976 17 : if (tread_alt==1) tread_key=1
977 :
978 17 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'d3e_pert1_elfd',tread,'INT')
979 17 : if(tread==1.or.tread_alt==1) dtset%d3e_pert1_elfd=intarr(1)
980 17 : if (tread_alt==1) tread_key=1
981 :
982 17 : call intagm(dprarr,intarr,jdtset,marr,3,string(1:lenstr),'d3e_pert1_magdir',tread,'INT')
983 37 : if(tread==1.or.tread_alt==1) dtset%d3e_pert1_magdir(1:3)=intarr(1:3)
984 17 : if (tread_alt==1) tread_key=1
985 :
986 17 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'d3e_pert1_magn',tread,'INT')
987 17 : if(tread==1.or.tread_alt==1) dtset%d3e_pert1_magn=intarr(1)
988 17 : if (tread_alt==1) tread_key=1
989 :
990 17 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'d3e_pert1_phon',tread,'INT')
991 17 : if(tread==1.or.tread_alt==1) dtset%d3e_pert1_phon=intarr(1)
992 17 : if (tread_alt==1) tread_key=1
993 :
994 17 : call intagm(dprarr,intarr,jdtset,marr,3,string(1:lenstr),'d3e_pert2_dir',tread,'INT')
995 37 : if(tread==1.or.tread_alt==1) dtset%d3e_pert2_dir(1:3)=intarr(1:3)
996 17 : if (tread_alt==1) tread_key=1
997 :
998 17 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'d3e_pert2_elfd',tread,'INT')
999 17 : if(tread==1.or.tread_alt==1) dtset%d3e_pert2_elfd=intarr(1)
1000 17 : if (tread_alt==1) tread_key=1
1001 :
1002 17 : call intagm(dprarr,intarr,jdtset,marr,3,string(1:lenstr),'d3e_pert2_magdir',tread,'INT')
1003 37 : if(tread==1.or.tread_alt==1) dtset%d3e_pert2_magdir(1:3)=intarr(1:3)
1004 17 : if (tread_alt==1) tread_key=1
1005 :
1006 17 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'d3e_pert2_magn',tread,'INT')
1007 17 : if(tread==1.or.tread_alt==1) dtset%d3e_pert2_magn=intarr(1)
1008 17 : if (tread_alt==1) tread_key=1
1009 :
1010 17 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'d3e_pert2_phon',tread,'INT')
1011 17 : if(tread==1.or.tread_alt==1) dtset%d3e_pert2_phon=intarr(1)
1012 17 : if (tread_alt==1) tread_key=1
1013 :
1014 17 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'d3e_pert2_strs',tread,'INT')
1015 17 : if(tread==1.or.tread_alt==1) dtset%d3e_pert2_strs=intarr(1)
1016 17 : if (tread_alt==1) tread_key=1
1017 :
1018 17 : call intagm(dprarr,intarr,jdtset,marr,2,string(1:lenstr),'d3e_pert3_atpol',tread,'INT')
1019 17 : if(tread==1.or.tread_alt==1) dtset%d3e_pert3_atpol(1:2)=intarr(1:2)
1020 17 : if (tread_alt==1) tread_key=1
1021 :
1022 17 : call intagm(dprarr,intarr,jdtset,marr,3,string(1:lenstr),'d3e_pert3_dir',tread,'INT')
1023 17 : if(tread==1.or.tread_alt==1) dtset%d3e_pert3_dir(1:3)=intarr(1:3)
1024 17 : if (tread_alt==1) tread_key=1
1025 :
1026 17 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'d3e_pert3_elfd',tread,'INT')
1027 17 : if(tread==1.or.tread_alt==1) dtset%d3e_pert3_elfd=intarr(1)
1028 17 : if (tread_alt==1) tread_key=1
1029 :
1030 17 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'d3e_pert3_phon',tread,'INT')
1031 17 : if(tread==1.or.tread_alt==1) dtset%d3e_pert3_phon=intarr(1)
1032 17 : if (tread_alt==1) tread_key=1
1033 :
1034 17 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'lw_flexo',tread,'INT')
1035 17 : if(tread==1) dtset%lw_flexo=intarr(1)
1036 :
1037 17 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'lw_qdrpl',tread,'INT')
1038 17 : if(tread==1) dtset%lw_qdrpl=intarr(1)
1039 :
1040 17 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'lw_natopt',tread,'INT')
1041 17 : if(tread==1) dtset%lw_natopt=intarr(1)
1042 :
1043 17 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'ffnl_lw',tread,'INT')
1044 17 : if(tread==1) dtset%ffnl_lw=intarr(1)
1045 : end if
1046 :
1047 : ! Recursion input variables
1048 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'tfkinfunc',tread,'INT')
1049 6959 : if(tread==1) dtset%tfkinfunc=intarr(1)
1050 :
1051 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'recgratio',tread,'INT')
1052 6959 : if(tread==1) dtset%recgratio=intarr(1)
1053 :
1054 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'recefermi',tread,'ENE')
1055 6959 : if(tread==1) dtset%recefermi=dprarr(1)
1056 :
1057 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'recnpath',tread,'INT')
1058 6959 : if(tread==1) dtset%recnpath=intarr(1)
1059 :
1060 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'recnrec',tread,'INT')
1061 6959 : if(tread==1) dtset%recnrec=intarr(1)
1062 :
1063 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'recrcut',tread,'LEN')
1064 6959 : if(tread==1) dtset%recrcut=dprarr(1)
1065 :
1066 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'recptrott',tread,'INT')
1067 6959 : if(tread==1) dtset%recptrott=intarr(1)
1068 :
1069 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'rectesteg',tread,'INT')
1070 6959 : if(tread==1) dtset%rectesteg=intarr(1)
1071 :
1072 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'rectolden',tread,'DPR')
1073 6959 : if(tread==1) dtset%rectolden=dprarr(1)
1074 :
1075 : ! Constant NPT Molecular Dynamics Input variables
1076 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'noseinert',tread,'DPR')
1077 6959 : if(tread==1) dtset%noseinert=dprarr(1)
1078 :
1079 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'bmass',tread,'DPR')
1080 6959 : if(tread==1) dtset%bmass=dprarr(1)
1081 :
1082 6959 : call intagm(dprarr,intarr,jdtset,marr,dtset%nnos,string(1:lenstr),'qmass',tread,'DPR')
1083 6989 : if(tread==1) dtset%qmass(:)=dprarr(1:dtset%nnos)
1084 :
1085 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'tphysel',tread,'ENE')
1086 6959 : if(tread==1) dtset%tphysel=dprarr(1)
1087 :
1088 6959 : call intagm(dprarr,intarr,jdtset,marr,6,string(1:lenstr),'strtarget',tread,'DPR')
1089 7013 : if(tread==1) dtset%strtarget(1:6)=dprarr(1:6)
1090 :
1091 6959 : call intagm(dprarr,intarr,jdtset,marr,3,string(1:lenstr),'vcutgeo',tread,'DPR')
1092 7010 : if(tread==1) dtset%vcutgeo(1:3)=dprarr(1:3)
1093 :
1094 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'friction',tread,'DPR')
1095 6959 : if(tread==1) dtset%friction=dprarr(1)
1096 :
1097 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'frictionbar',tread,'DPR')
1098 6959 : if(tread==1) dtset%frictionbar=dprarr(1)
1099 :
1100 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'mdwall',tread,'LEN')
1101 6959 : if(tread==1) dtset%mdwall=dprarr(1)
1102 :
1103 : ! Path-Integral Molecular Dynamics Input variables
1104 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'adpimd',tread,'INT')
1105 6959 : if(tread==1) dtset%adpimd=intarr(1)
1106 :
1107 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'adpimd_gamma',tread,'DPR')
1108 6959 : if(tread==1) dtset%adpimd_gamma=dprarr(1)
1109 :
1110 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'pimd_constraint',tread,'INT')
1111 6959 : if(tread==1) dtset%pimd_constraint=intarr(1)
1112 :
1113 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'pitransform',tread,'INT')
1114 6959 : if(tread==1) dtset%pitransform=intarr(1)
1115 :
1116 : ! Default for pimass is amu
1117 15545 : dtset%pimass(1:ntypat)=dtset%amu_orig(1:ntypat,1)
1118 : ! NOTE: initialisation with the first image only. TO BE MODIFIED ....
1119 6959 : call intagm(dprarr,intarr,jdtset,marr,ntypat,string(1:lenstr),'pimass',tread,'DPR')
1120 6965 : if(tread==1) dtset%pimass(1:ntypat)=dprarr(1:ntypat)
1121 :
1122 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'spinmagntarget',tread,'DPR')
1123 6959 : if(tread==1) dtset%spinmagntarget=dprarr(1)
1124 :
1125 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'eshift',tread,'ENE')
1126 6959 : if(tread==1) dtset%eshift=dprarr(1)
1127 :
1128 6959 : call intagm(dprarr,intarr,jdtset,marr,3,string(1:lenstr),'boxcenter',tread,'DPR')
1129 7064 : if(tread==1) dtset%boxcenter(1:3)=dprarr(1:3)
1130 :
1131 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'ecuteps',tread,'ENE')
1132 6959 : if(tread==1) dtset%ecuteps=dprarr(1)
1133 :
1134 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'ecutsigx',tread,'ENE')
1135 6959 : if (any(dtset%optdriver == [RUNL_GWR])) dtset%ecutsigx = dtset%ecut
1136 6959 : if (tread==1) dtset%ecutsigx=dprarr(1)
1137 : !ABI_CHECK(dtset%ecutsigx <= four * dtset%ecut, "ecutwfn cannot be greater that 4*ecut")
1138 :
1139 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'ecutwfn',tread,'ENE')
1140 6959 : if (any(dtset%optdriver == [RUNL_SCREENING, RUNL_SIGMA, RUNL_GWR])) dtset%ecutwfn=dtset%ecut
1141 6959 : if (tread==1) dtset%ecutwfn = dprarr(1)
1142 : !ABI_CHECK(dtset%ecutwfn <= dtset%ecut, "ecutwfn cannot be greater that ecut")
1143 :
1144 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'omegasimax',tread,'ENE')
1145 6959 : if(tread==1) dtset%omegasimax=dprarr(1)
1146 :
1147 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'omegasrdmax',tread,'ENE')
1148 6959 : if(tread==1) dtset%omegasrdmax=dprarr(1)
1149 :
1150 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'mbpt_sciss',tread,'ENE')
1151 6959 : if(tread==1) dtset%mbpt_sciss=dprarr(1)
1152 :
1153 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'spbroad',tread,'ENE')
1154 6959 : if(tread==1) dtset%spbroad=dprarr(1)
1155 :
1156 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'stmbias',tread,'ENE')
1157 6959 : if(tread==1) dtset%stmbias=dprarr(1)
1158 :
1159 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'awtr',tread,'INT')
1160 6959 : if(tread==1) dtset%awtr=intarr(1)
1161 :
1162 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'inclvkb',tread,'INT')
1163 6959 : if(tread==1) dtset%inclvkb=intarr(1)
1164 :
1165 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'nomegasf',tread,'INT')
1166 6959 : if(tread==1) dtset%nomegasf=intarr(1)
1167 :
1168 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'spmeth',tread,'INT')
1169 6959 : if(tread==1) dtset%spmeth=intarr(1)
1170 :
1171 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'symchi',tread,'INT')
1172 6959 : if(tread==1) dtset%symchi=intarr(1)
1173 :
1174 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'getefmas',tread,'INT')
1175 6959 : if(tread==1) dtset%getefmas=intarr(1)
1176 :
1177 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'getscr',tread,'INT')
1178 6959 : if(tread==1) dtset%getscr=intarr(1)
1179 :
1180 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'getscr_filepath',tread,'KEY', key_value=key_value)
1181 6959 : if(tread==1) dtset%getscr_filepath = key_value
1182 :
1183 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'gwgamma',tread,'INT')
1184 6959 : if(tread==1) dtset%gwgamma=intarr(1)
1185 :
1186 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'gwpt_wmode',tread,'INT')
1187 6959 : if(tread==1) dtset%gwpt_wmode=intarr(1)
1188 :
1189 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'gwpt_g2mode',tread,'INT')
1190 6959 : if(tread==1) dtset%gwpt_g2mode=intarr(1)
1191 :
1192 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'irdefmas',tread,'INT')
1193 6959 : if(tread==1) dtset%irdefmas=intarr(1)
1194 :
1195 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'irdsuscep',tread,'INT')
1196 6959 : if(tread==1) dtset%irdsuscep=intarr(1)
1197 :
1198 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'irdscr',tread,'INT')
1199 6959 : if(tread==1) dtset%irdscr=intarr(1)
1200 :
1201 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'nomegasi',tread,'INT')
1202 6959 : if(tread==1) dtset%nomegasi=intarr(1)
1203 :
1204 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'ppmodel',tread,'INT')
1205 6959 : if(tread==1) dtset%ppmodel=intarr(1)
1206 :
1207 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'symsigma',tread,'INT')
1208 6959 : if(tread==1) dtset%symsigma=intarr(1)
1209 :
1210 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'symsigma_de',tread,'ENE')
1211 6959 : if(tread==1) dtset%symsigma_de=dprarr(1)
1212 :
1213 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'fftgw',tread,'INT')
1214 6959 : if(tread==1) dtset%fftgw=intarr(1)
1215 :
1216 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'fft_count',tread,'INT')
1217 6959 : if(tread==1) dtset%fft_count=intarr(1)
1218 :
1219 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'getsuscep',tread,'INT')
1220 6959 : if(tread==1) dtset%getsuscep=intarr(1)
1221 :
1222 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'getqps',tread,'INT')
1223 6959 : if(tread==1) dtset%getqps=intarr(1)
1224 :
1225 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'gwpara',tread,'INT')
1226 6959 : if(tread==1) dtset%gwpara=intarr(1)
1227 :
1228 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'irdqps',tread,'INT')
1229 6959 : if(tread==1) dtset%irdqps=intarr(1)
1230 :
1231 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'ppmfrq',tread,'ENE')
1232 6959 : if(tread==1) dtset%ppmfrq=dprarr(1)
1233 :
1234 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'rcut',tread,'LEN')
1235 6959 : if(tread==1) dtset%rcut=dprarr(1)
1236 :
1237 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'fock_rcut',tread,'LEN')
1238 6959 : if(tread==1) dtset%fock_rcut=dprarr(1)
1239 :
1240 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'gw_rcut',tread,'LEN')
1241 6959 : if(tread==1) dtset%gw_rcut=dprarr(1)
1242 :
1243 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'zcut',tread,'ENE')
1244 6959 : if(tread==1) dtset%zcut = dprarr(1)
1245 :
1246 : ! q-points for long wave-length limit.
1247 6959 : if (dtset%gw_nqlwl > 0) then
1248 1 : call intagm(dprarr,intarr,jdtset,marr,3*dtset%gw_nqlwl,string(1:lenstr),'gw_qlwl',tread,'DPR')
1249 7 : if(tread==1) dtset%gw_qlwl(1:3,1:dtset%gw_nqlwl) = reshape(dprarr(1:3*dtset%gw_nqlwl), [3, dtset%gw_nqlwl])
1250 : end if
1251 :
1252 : !@bethe_salpeter
1253 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'bs_nstates',tread,'INT')
1254 6959 : if(tread==1) dtset%bs_nstates=intarr(1)
1255 :
1256 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'bs_algorithm',tread,'INT')
1257 6959 : if(tread==1) dtset%bs_algorithm=intarr(1)
1258 :
1259 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'bs_haydock_niter',tread,'INT')
1260 6959 : if(tread==1) dtset%bs_haydock_niter=intarr(1)
1261 :
1262 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'bs_hayd_term',tread,'INT')
1263 6959 : if(tread==1) dtset%bs_hayd_term=intarr(1)
1264 :
1265 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'bs_exchange_term',tread,'INT')
1266 6959 : if(tread==1) dtset%bs_exchange_term=intarr(1)
1267 :
1268 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'bs_calctype',tread,'INT')
1269 6959 : if(tread==1) dtset%bs_calctype=intarr(1)
1270 :
1271 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'bs_coulomb_term',tread,'INT')
1272 6959 : if(tread==1) dtset%bs_coulomb_term=intarr(1)
1273 :
1274 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'bs_coupling',tread,'INT')
1275 6959 : if(tread==1) dtset%bs_coupling=intarr(1)
1276 :
1277 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'irdbseig',tread,'INT')
1278 6959 : if(tread==1) dtset%irdbseig=intarr(1)
1279 :
1280 : !call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'irdbsr',tread,'INT')
1281 : !if(tread==1) dtset%irdbsr=intarr(1)
1282 :
1283 : !call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'irdbsc',tread,'INT')
1284 : !if(tread==1) dtset%irdbsc=intarr(1)
1285 :
1286 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'getbseig',tread,'INT')
1287 6959 : if(tread==1) dtset%getbseig=intarr(1)
1288 :
1289 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'getbsreso',tread,'INT')
1290 6959 : if(tread==1) dtset%getbsreso=intarr(1)
1291 :
1292 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'getbscoup',tread,'INT')
1293 6959 : if(tread==1) dtset%getbscoup=intarr(1)
1294 :
1295 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'gethaydock',tread,'INT')
1296 6959 : if(tread==1) dtset%gethaydock=intarr(1)
1297 :
1298 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'bs_interp_method',tread,'INT')
1299 6959 : if(tread==1) dtset%bs_interp_method=intarr(1)
1300 :
1301 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'bs_interp_mode',tread,'INT')
1302 6959 : if(tread==1) dtset%bs_interp_mode=intarr(1)
1303 :
1304 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'bs_interp_prep',tread,'INT')
1305 6959 : if(tread==1) dtset%bs_interp_prep=intarr(1)
1306 :
1307 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'bs_interp_m3_width',tread,'DPR')
1308 6959 : if(tread==1) dtset%bs_interp_m3_width=dprarr(1)
1309 :
1310 6959 : call intagm(dprarr,intarr,jdtset,marr,dtset%nsppol,string(1:lenstr),'bs_loband',tread,'INT')
1311 7018 : if(tread==1) dtset%bs_loband=intarr(1:dtset%nsppol)
1312 :
1313 6959 : call intagm(dprarr,intarr,jdtset,marr,3,string(1:lenstr),'bs_interp_kmult',tread,'INT')
1314 6977 : if(tread==1) dtset%bs_interp_kmult(1:3) = intarr(1:3)
1315 :
1316 6959 : call intagm(dprarr,intarr,jdtset,marr,2,string(1:lenstr),'bs_eh_cutoff',tread,'ENE')
1317 6959 : if(tread==1) dtset%bs_eh_cutoff(1:2)=dprarr(1:2)
1318 :
1319 6959 : call intagm(dprarr,intarr,jdtset,marr,3,string(1:lenstr),'bs_freq_mesh',tread,'ENE')
1320 7040 : if(tread==1) dtset%bs_freq_mesh(1:3)=dprarr(1:3)
1321 :
1322 6959 : call intagm(dprarr,intarr,jdtset,marr,2,string(1:lenstr),'bs_haydock_tol',tread,'DPR')
1323 6997 : if(tread==1) dtset%bs_haydock_tol=dprarr(1:2)
1324 :
1325 6959 : ntypalch=dtset%ntypalch
1326 6959 : npspalch=dtset%npspalch
1327 :
1328 : ! Compute ziontypat. When the pseudo-atom is pure, simple copy
1329 6959 : if(ntyppure>0)then
1330 15515 : do itypat=1,ntyppure
1331 15515 : dtset%ziontypat(itypat)=zionpsp(itypat)
1332 : end do
1333 : end if
1334 :
1335 : ! When the pseudo-atom is alchemical, must make mixing
1336 6959 : if(ntypalch>0)then
1337 40 : do itypat=ntyppure+1,ntypat
1338 20 : dtset%ziontypat(itypat)=zero
1339 80 : do ipsp=ntyppure+1,npsp
1340 : dtset%ziontypat(itypat)=dtset%ziontypat(itypat) &
1341 60 : + dtset%mixalch_orig(ipsp-ntyppure,itypat-ntyppure,1)*zionpsp(ipsp)
1342 : end do
1343 : end do
1344 : end if
1345 :
1346 6959 : dtset%nh_qFD=zero
1347 6959 : dtset%ne_qFD=zero
1348 6959 : dtset%ivalence=0
1349 :
1350 6959 : if (occopt==0 .or. occopt==1 .or. (occopt>=3 .and. occopt<=9) ) then
1351 6745 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'nband',tnband,'INT')
1352 6745 : if(tnband==1) then
1353 4561 : nband1=intarr(1)
1354 : else
1355 : ! Default value in the metallic case, or in the insulating case
1356 2184 : fband=0.5_dp
1357 2184 : if(occopt==1)fband=0.125_dp
1358 2184 : if((occopt/=1).and.(dtset%accuracy==5.or.dtset%accuracy==6)) fband =0.75_dp
1359 2184 : if (dtset%usewvl == 1) fband = zero
1360 2184 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'fband',tfband,'DPR')
1361 2184 : if(tfband==1)then
1362 3 : fband=dprarr(1)
1363 3 : write(msg, '(a,es16.8,a)' )' invars2: read the value of fband=',fband,' from input file.'
1364 : else
1365 2181 : write(msg, '(a,es16.8)' )' invars2: take the default value of fband=',fband
1366 : end if
1367 2184 : dtset%fband=fband
1368 2184 : call wrtout(std_out,msg,'COLL')
1369 : ! First compute the total valence charge
1370 2184 : zval=zero
1371 2184 : sum_spinat=zero
1372 29232 : do iatom=1,natom
1373 27048 : zval=zval+dtset%ziontypat(dtset%typat(iatom))
1374 29232 : sum_spinat=sum_spinat+dtset%spinat(3,iatom)
1375 : end do
1376 2184 : zelect=zval-cellcharge_min
1377 : ! Then select the minimum number of bands, and add the required number.
1378 : ! Note that this number might be smaller than the one computed
1379 : ! by a slightly different formula in invars1 (difference in fband).
1380 : nband1=dtset%nspinor * ((ceiling(zelect-tol10)+1)/2 + ceiling( fband*natom - tol10 )) &
1381 2184 : & + (nsppol-1)*(ceiling(half*(sum_spinat -tol10)))
1382 : end if
1383 :
1384 : ! Set nband to same input number for each k point and spin
1385 : ! where nband1 is the eventual input, computed value, or default
1386 123631 : do ikpt=1,nkpt*nsppol
1387 123631 : dtset%nband(ikpt)=nband1
1388 : end do
1389 :
1390 6745 : if (occopt==9)then
1391 : !Read the valence band index
1392 1 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'ivalence',tread,'INT')
1393 1 : if (tread==1) dtset%ivalence=intarr(1)
1394 1 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'nqfd',tread,'DPR')
1395 1 : if (tread==1)then
1396 1 : dtset%nqfd=dprarr(1)
1397 1 : dtset%ne_qFD=dprarr(1)
1398 1 : dtset%nh_qFD=dprarr(1)
1399 : ! Here we assume that number of excited electrons = number of excited holes.
1400 : ! Potentially can be relaxed in the future if consistent changes with the
1401 : ! cellcharge tag are made.
1402 : end if
1403 : end if
1404 :
1405 214 : else if (occopt==2) then
1406 : ! Give nband explicitly for each k point and spin
1407 214 : call intagm(dprarr,intarr,jdtset,nkpt*nsppol,nkpt*nsppol,string(1:lenstr),'nband',tnband,'INT')
1408 728 : if(tnband==1) dtset%nband(1:nkpt*nsppol)=intarr(1:nkpt*nsppol)
1409 :
1410 : else
1411 0 : write(msg, '(a,i0,3a)' )'occopt=',occopt,' not allowed.',ch10,'Action: correct your input file.'
1412 0 : ABI_ERROR(msg)
1413 : end if
1414 :
1415 : !----------------------------------------------------------------------------
1416 : ! Read other parameters
1417 : ! ALL CHECKING SHOULD BE DONE IN m_chkinp.F90
1418 :
1419 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'builtintest',tread,'INT')
1420 6959 : if(tread==1) dtset%builtintest=intarr(1)
1421 :
1422 : ! Here we set the values of the different chk* flags depending on the value of expert_user.
1423 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'expert_user',tread,'INT')
1424 6959 : if(tread==1) dtset%expert_user=intarr(1)
1425 :
1426 6959 : if (dtset%expert_user > 0) then
1427 : ! Set all flags to zero although we still allow users to activate particular tests via explicit values.
1428 25 : dtset%chkdilatmx=0
1429 25 : dtset%chkparal=0
1430 25 : dtset%chkprim=0
1431 25 : dtset%chksymbreak=0
1432 25 : dtset%chksymtnons=0
1433 : end if
1434 :
1435 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'chkdilatmx',tread,'INT')
1436 6959 : if(tread==1) dtset%chkdilatmx=intarr(1)
1437 :
1438 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'chkparal',tread,'INT')
1439 6959 : if(tread==1) dtset%chkparal=intarr(1)
1440 :
1441 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'chkprim',tread,'INT')
1442 6959 : if(tread==1) dtset%chkprim=intarr(1)
1443 :
1444 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'chksymbreak',tread,'INT')
1445 6959 : if(tread==1) dtset%chksymbreak=intarr(1)
1446 :
1447 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'chksymtnons',tread,'INT')
1448 6959 : if(tread==1) dtset%chksymtnons=intarr(1)
1449 :
1450 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'fockoptmix',tread,'INT')
1451 6959 : if(tread==1) dtset%fockoptmix=intarr(1)
1452 :
1453 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'getocc',tread,'INT')
1454 6959 : if(tread==1) dtset%getocc=intarr(1)
1455 6959 : getocc=dtset%getocc
1456 :
1457 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'getwfk',tread,'INT')
1458 6959 : if(tread==1) dtset%getwfk=intarr(1)
1459 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'getwfk_filepath',tread,'KEY', key_value=key_value)
1460 6959 : if(tread==1) dtset%getwfk_filepath = key_value
1461 :
1462 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'getwfkfine',tread,'INT')
1463 6959 : if(tread==1) dtset%getwfkfine=intarr(1)
1464 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'getwfkfine_filepath',tread,'KEY', key_value=key_value)
1465 6959 : if(tread==1) dtset%getwfkfine_filepath = key_value
1466 :
1467 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'getxcart',tread,'INT')
1468 6959 : if(tread==1) dtset%getxcart=intarr(1)
1469 :
1470 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'getxred',tread,'INT')
1471 6959 : if(tread==1) dtset%getxred=intarr(1)
1472 :
1473 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'getabiwan',tread,'INT')
1474 6959 : if(tread==1) dtset%getabiwan=intarr(1)
1475 :
1476 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'getctqmcdata',tread,'INT')
1477 6959 : if(tread==1) dtset%getctqmcdata=intarr(1)
1478 :
1479 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'getgwan',tread,'INT')
1480 6959 : if(tread==1) dtset%getgwan=intarr(1)
1481 :
1482 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'getddb',tread,'INT')
1483 6959 : if(tread==1) dtset%getddb=intarr(1)
1484 :
1485 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'getdvdb',tread,'INT')
1486 6959 : if(tread==1) dtset%getdvdb=intarr(1)
1487 :
1488 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'getdrhodb',tread,'INT')
1489 6959 : if(tread==1) dtset%getdrhodb=intarr(1)
1490 :
1491 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'getden',tread,'INT')
1492 6959 : if(tread==1) dtset%getden=intarr(1)
1493 :
1494 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'getden_filepath',tread,'KEY', key_value=key_value)
1495 6959 : if(tread==1) dtset%getden_filepath = key_value
1496 :
1497 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'getpawden',tread,'INT')
1498 6959 : if(tread==1) dtset%getpawden=intarr(1)
1499 :
1500 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'getabiwan_filepath',tread,'KEY', key_value=key_value)
1501 6959 : if(tread==1) dtset%getabiwan_filepath = key_value
1502 :
1503 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'getgwan_filepath',tread,'KEY', key_value=key_value)
1504 6959 : if(tread==1) dtset%getgwan_filepath = key_value
1505 :
1506 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'getddb_filepath',tread,'KEY', key_value=key_value)
1507 6959 : if(tread==1) dtset%getddb_filepath = key_value
1508 :
1509 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'getdvdb_filepath',tread,'KEY', key_value=key_value)
1510 6959 : if(tread==1) dtset%getdvdb_filepath = key_value
1511 :
1512 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'getdrhodb_filepath',tread,'KEY', key_value=key_value)
1513 6959 : if(tread==1) dtset%getdrhodb_filepath = key_value
1514 :
1515 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'getpot_filepath',tread,'KEY', key_value=key_value)
1516 6959 : if(tread==1) dtset%getpot_filepath = key_value
1517 :
1518 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'getsigeph_filepath',tread,'KEY', key_value=key_value)
1519 6959 : if(tread==1) dtset%getsigeph_filepath = key_value
1520 :
1521 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'getgstore_filepath',tread,'KEY', key_value=key_value)
1522 6959 : if(tread==1) dtset%getgstore_filepath = key_value
1523 :
1524 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'getqpdata_filepath',tread,'KEY', key_value=key_value)
1525 6959 : if(tread==1) dtset%getqpdata_filepath = key_value
1526 :
1527 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'getcell',tread,'INT')
1528 6959 : if(tread==1) dtset%getcell=intarr(1)
1529 :
1530 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'getgam_eig2nkq',tread,'INT')
1531 6959 : if(tread==1) dtset%getgam_eig2nkq=intarr(1)
1532 :
1533 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'getwfmq',tread,'INT')
1534 6959 : if(tread==1) dtset%getwfmq=intarr(1)
1535 :
1536 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'getwfmq_filepath',tread,'KEY', key_value=key_value)
1537 6959 : if(tread==1) dtset%getwfmq_filepath = key_value
1538 :
1539 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'getself',tread,'INT')
1540 6959 : if(tread==1) dtset%getself=intarr(1)
1541 :
1542 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'getvpq',tread,'INT')
1543 6959 : if(tread==1) dtset%getvpq=intarr(1)
1544 :
1545 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'getvpq_filepath',tread,'KEY', key_value=key_value)
1546 6959 : if(tread==1) dtset%getvpq_filepath = key_value
1547 :
1548 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'getwfq',tread,'INT')
1549 6959 : if(tread==1) dtset%getwfq=intarr(1)
1550 :
1551 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'getwfq_filepath',tread,'KEY', key_value=key_value)
1552 6959 : if(tread==1) dtset%getwfq_filepath = key_value
1553 :
1554 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'get1wf',tread,'INT')
1555 6959 : if(tread==1) dtset%get1wf=intarr(1)
1556 : ! TODO
1557 : !call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'get1wf_filepath',tread,'KEY', key_value=key_value)
1558 : !if(tread==1) dtset%get1wf_filepath = key_value
1559 :
1560 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'getddk',tread,'INT')
1561 6959 : if(tread==1) dtset%getddk=intarr(1)
1562 :
1563 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'getdelfd',tread,'INT')
1564 6959 : if(tread==1) dtset%getdelfd=intarr(1)
1565 :
1566 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'getdkdk',tread,'INT')
1567 6959 : if(tread==1) dtset%getdkdk=intarr(1)
1568 :
1569 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'getdkde',tread,'INT')
1570 6959 : if(tread==1) dtset%getdkde=intarr(1)
1571 :
1572 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'getvel',tread,'INT')
1573 6959 : if(tread==1) dtset%getvel=intarr(1)
1574 :
1575 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'get1den',tread,'INT')
1576 6959 : if(tread==1) dtset%get1den=intarr(1)
1577 :
1578 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'iomode',tread,'INT')
1579 6959 : if(tread==1) dtset%iomode=intarr(1)
1580 :
1581 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'enunit',tread,'INT')
1582 6959 : if(tread==1) dtset%enunit=intarr(1)
1583 :
1584 : ! eph variables
1585 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'dipdip',tread_dipdip,'INT')
1586 6959 : if(tread_dipdip==1) dtset%dipdip=intarr(1)
1587 :
1588 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'symdynmat',tread,'INT')
1589 6959 : if(tread==1) dtset%symdynmat=intarr(1)
1590 :
1591 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'symv1scf',tread,'INT')
1592 6959 : if(tread==1) dtset%symv1scf = intarr(1)
1593 :
1594 6959 : call intagm(dprarr,intarr,jdtset,marr,2,string(1:lenstr),'scr_wrange',tread,'INT')
1595 6967 : if(tread==1) dtset%scr_wrange = intarr(1:2)
1596 :
1597 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'eph_prtscratew',tread,'INT')
1598 6959 : if(tread==1) dtset%eph_prtscratew = intarr(1)
1599 :
1600 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'eph_task',tread,'INT')
1601 6959 : if(tread==1) dtset%eph_task=intarr(1)
1602 :
1603 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'eph_restart',tread,'INT')
1604 6959 : if(tread==1) then
1605 12 : dtset%eph_restart = intarr(1)
1606 : else
1607 6947 : if (any(dtset%eph_task == [13, -13])) then
1608 : ! In VARPEQ, restart must be activated explicitly.
1609 11 : dtset%eph_restart = 0
1610 : end if
1611 : end if
1612 :
1613 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'eph_mustar',tread,'DPR')
1614 6959 : if(tread==1) dtset%eph_mustar=dprarr(1)
1615 :
1616 6959 : call intagm(dprarr,intarr,jdtset,marr,2,string(1:lenstr),'eph_tols_idelta',tread,'DPR')
1617 6963 : if (tread == 1) dtset%eph_tols_idelta = dprarr(1:2)
1618 :
1619 6959 : call intagm(dprarr,intarr,jdtset,marr,3,string(1:lenstr),'eph_fix_wavevec',tread,'DPR')
1620 6965 : if (tread == 1) dtset%eph_fix_wavevec = dprarr(1:3)
1621 :
1622 6959 : call intagm(dprarr,intarr,jdtset,marr,2,string(1:lenstr),'eph_phrange',tread,'INT')
1623 6961 : if (tread == 1) dtset%eph_phrange = intarr(1:2)
1624 :
1625 6959 : call intagm(dprarr,intarr,jdtset,marr,2,string(1:lenstr),'eph_phrange_w',tread,'ENE')
1626 6961 : if (tread == 1) dtset%eph_phrange_w = dprarr(1:2)
1627 :
1628 41751 : if (any(abs(dtset%eph_phrange) /= 0) .and. any(abs(dtset%eph_phrange_w) > tol16)) then
1629 0 : ABI_ERROR("eph_phrange and eph_phrange_w are mutually exclusive")
1630 : end if
1631 :
1632 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'eph_intmeth',tread,'INT')
1633 6959 : if (tread == 1) then
1634 27 : dtset%eph_intmeth = intarr(1)
1635 : else
1636 : ! eph_intmeth depends on eph_task.
1637 : !if (abs(dtset%eph_task) == 4) dtset%eph_intmeth = 1
1638 6932 : if (dtset%eph_task == +4) dtset%eph_intmeth = 1
1639 6932 : if (dtset%eph_task == -4 .and. dtset%symsigma == 0) dtset%eph_intmeth = 1
1640 : end if
1641 :
1642 : ! Allow use to dope the system or to shift artificially the Fermi level
1643 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'eph_extrael',tread_extrael,'DPR')
1644 6959 : if (tread_extrael == 1) dtset%eph_extrael = dprarr(1)
1645 :
1646 6959 : call intagm(dprarr, intarr, jdtset, marr, 1, string(1:lenstr), 'eph_doping', tread, 'DPR')
1647 6959 : if (tread == 1) then
1648 13 : ABI_CHECK(tread_extrael == 0, "eph_extrael and eph_doping are mutually exclusive!")
1649 : ! Units of eph_doping is e_charge / cm^3
1650 13 : dtset%eph_extrael = - dprarr(1) * ucvol * (Bohr_meter * 100) ** 3
1651 : end if
1652 :
1653 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'eph_ahc_type',tread,'INT')
1654 6959 : if(tread==1) dtset%eph_ahc_type=intarr(1)
1655 :
1656 6959 : call intagm(dprarr,intarr,jdtset,marr,2,string(1:lenstr),'eph_path_brange',tread,'INT')
1657 6963 : if(tread==1) dtset%eph_path_brange=intarr(1:2)
1658 :
1659 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'eph_fermie',tread,'ENE')
1660 6959 : if(tread==1) dtset%eph_fermie=dprarr(1)
1661 :
1662 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'eph_frohlichm',tread,'INT')
1663 6959 : if(tread==1) dtset%eph_frohlichm=intarr(1)
1664 :
1665 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'eph_frohl_ntheta',tread,'INT')
1666 6959 : if(tread==1) dtset%eph_frohl_ntheta=intarr(1)
1667 :
1668 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'eph_fsmear',tread,'ENE')
1669 6959 : if(tread==1) dtset%eph_fsmear=dprarr(1)
1670 :
1671 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'eph_fsewin',tread,'ENE')
1672 6959 : if(tread==1) dtset%eph_fsewin=dprarr(1)
1673 :
1674 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'eph_ecutosc',tread,'ENE')
1675 6959 : if(tread==1) dtset%eph_ecutosc=dprarr(1)
1676 :
1677 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'eph_phwinfact',tread,'DPR')
1678 6959 : if(tread==1) dtset%eph_phwinfact = dprarr(1)
1679 :
1680 6959 : call intagm(dprarr,intarr,jdtset,marr,3,string(1:lenstr),'eph_ngkpt_fine',tread,'INT')
1681 6959 : if(tread==1) dtset%eph_ngkpt_fine=intarr(1:3)
1682 :
1683 6959 : call intagm(dprarr,intarr,jdtset,marr,3,string(1:lenstr),'eph_ngqpt_fine',tread,'INT')
1684 7112 : if(tread==1) dtset%eph_ngqpt_fine=intarr(1:3)
1685 :
1686 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'eph_nshiftk_fine',tread,'INT')
1687 6959 : if(tread==1) dtset%eph_nshiftk_fine=intarr(1)
1688 6959 : if (dtset%eph_nshiftk_fine < 1 .or. dtset%eph_nshiftk_fine > MAX_NSHIFTK) then
1689 : write(msg, '(a,i0,2a,i0,3a)') &
1690 0 : 'The only allowed values of eph_nshiftk_fine are between 1 and ', MAX_NSHIFTK, ch10, &
1691 0 : 'while it is found to be ', dtset%eph_nshiftk_fine, '.', ch10, &
1692 0 : 'Action: change the value of eph_nshiftk_fine in your input file.'
1693 0 : ABI_ERROR(msg)
1694 : end if
1695 :
1696 6959 : ABI_CHECK(3 * dtset%eph_nshiftk_fine <= marr, "3 * eph_nshiftk_fine > marr")
1697 6959 : call intagm(dprarr,intarr,jdtset,marr,3*dtset%eph_nshiftk_fine,string(1:lenstr),'eph_shiftk_fine',tread,'DPR')
1698 6959 : ABI_SFREE(dtset%eph_shiftk_fine)
1699 48713 : ABI_CALLOC(dtset%eph_shiftk_fine, (3, dtset%eph_nshiftk_fine))
1700 6959 : if(tread==1) dtset%eph_shiftk_fine = reshape(dprarr(1:3*dtset%eph_nshiftk_fine), [3, dtset%eph_nshiftk_fine])
1701 :
1702 6959 : narr = size(dtset%eph_np_pqbks)
1703 6959 : call intagm(dprarr,intarr,jdtset,marr,narr,string(1:lenstr),'eph_np_pqbks',tread,'INT')
1704 6959 : if (tread==1) dtset%eph_np_pqbks = intarr(1:narr)
1705 :
1706 6959 : narr = size(dtset%gwpt_np_wpqbks)
1707 6959 : call intagm(dprarr,intarr,jdtset,marr,narr,string(1:lenstr),'gwpt_np_wpqbks',tread,'INT')
1708 6959 : if (tread==1) dtset%gwpt_np_wpqbks = intarr(1:narr)
1709 :
1710 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'eph_stern',tread,'INT')
1711 6959 : if(tread==1) dtset%eph_stern = intarr(1)
1712 :
1713 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'eph_use_ftinterp',tread,'INT')
1714 6959 : if(tread==1) dtset%eph_use_ftinterp = intarr(1)
1715 :
1716 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'eph_transport',tread,'INT')
1717 6959 : if(tread==1) dtset%eph_transport=intarr(1)
1718 :
1719 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'ph_wstep',tread,'ENE')
1720 6959 : if(tread==1) dtset%ph_wstep=dprarr(1)
1721 :
1722 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'ph_intmeth',tread,'INT')
1723 6959 : if(tread==1) dtset%ph_intmeth=intarr(1)
1724 :
1725 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'ph_smear',tread,'ENE')
1726 6959 : if(tread==1) dtset%ph_smear=dprarr(1)
1727 :
1728 6959 : call intagm(dprarr,intarr,jdtset,marr,3,string(1:lenstr),'ddb_ngqpt',tread,'INT')
1729 7292 : if(tread==1) dtset%ddb_ngqpt=intarr(1:3)
1730 :
1731 6959 : call intagm(dprarr,intarr,jdtset,marr,3,string(1:lenstr),'ddb_shiftq',tread,'DPR')
1732 6965 : if(tread==1) dtset%ddb_shiftq=dprarr(1:3)
1733 :
1734 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'dvdb_qdamp',tread,'DPR')
1735 6959 : if(tread==1) dtset%dvdb_qdamp = dprarr(1)
1736 :
1737 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'dvdb_rspace_cell',tread, 'INT')
1738 6959 : if(tread==1) dtset%dvdb_rspace_cell = intarr(1)
1739 :
1740 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'dvdb_add_lr',tread,'INT')
1741 6959 : if(tread==1) dtset%dvdb_add_lr = intarr(1)
1742 :
1743 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'ph_ndivsm',tread,'INT')
1744 6959 : if(tread==1) dtset%ph_ndivsm=intarr(1)
1745 :
1746 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'ph_nqpath',tread,'INT')
1747 6959 : if(tread==1) dtset%ph_nqpath=intarr(1)
1748 :
1749 6959 : if (dtset%ph_nqpath > 0) then
1750 : ! Read qpath for phonons
1751 117 : ABI_MALLOC(dtset%ph_qpath, (3, dtset%ph_nqpath))
1752 39 : ABI_CHECK(3 * dtset%ph_nqpath <= marr, "3 * dtset%ph_nqpath > marr!")
1753 39 : call intagm(dprarr,intarr,jdtset,marr,3*dtset%ph_nqpath,string(1:lenstr),'ph_qpath',tread,'DPR')
1754 39 : if (tread == 0) then
1755 0 : ABI_ERROR("When ph_nqpath > 0, ph_qpath should be specified")
1756 : end if
1757 684 : dtset%ph_qpath = reshape(dprarr(1:3*dtset%ph_nqpath), [3, dtset%ph_nqpath])
1758 : end if
1759 :
1760 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'ph_nqshift',tread,'INT')
1761 6959 : if(tread==1) dtset%ph_nqshift=intarr(1)
1762 :
1763 6959 : if (dtset%ph_nqshift > 0) then
1764 : ! Read ph_qshift for phonons, default is [0,0,0]
1765 48713 : ABI_CALLOC(dtset%ph_qshift, (3, dtset%ph_nqshift))
1766 6959 : if (tread == 1) then
1767 22 : ABI_CHECK(3 * dtset%ph_nqshift <= marr, "3 * dtset%ph_nqshift > marr!")
1768 22 : call intagm(dprarr,intarr,jdtset,marr,3*dtset%ph_nqshift,string(1:lenstr),'ph_qshift',tread,'DPR')
1769 22 : if (tread == 0) then
1770 0 : ABI_ERROR("When ph_nqshift > 0, ph_qshift should be specified")
1771 : end if
1772 176 : dtset%ph_qshift = reshape(dprarr(1:3*dtset%ph_nqshift), [3, dtset%ph_nqshift])
1773 : end if
1774 : end if
1775 :
1776 6959 : call intagm(dprarr,intarr,jdtset,marr,3,string(1:lenstr),'ph_ngqpt',tread,'INT')
1777 7028 : if(tread==1) dtset%ph_ngqpt=intarr(1:3)
1778 : !end e-ph variables
1779 :
1780 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'exchn2n3d',tread,'INT')
1781 6959 : if(tread==1) dtset%exchn2n3d=intarr(1)
1782 :
1783 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'extrapwf',tread,'INT')
1784 6959 : if(tread==1) dtset%extrapwf=intarr(1)
1785 :
1786 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'ibte_abs_tol',tread,'DPR')
1787 6959 : if(tread==1) dtset%ibte_abs_tol=dprarr(1)
1788 :
1789 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'ibte_alpha_mix',tread,'DPR')
1790 6959 : if(tread==1) dtset%ibte_alpha_mix=dprarr(1)
1791 :
1792 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'ibte_niter',tread,'INT')
1793 6959 : if(tread==1) dtset%ibte_niter=intarr(1)
1794 :
1795 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'ibte_prep',tread,'INT')
1796 : ! ibte_prep is only available when we compute the imaginary part.
1797 6959 : if(tread==1 .and. dtset%eph_task == -4) dtset%ibte_prep=intarr(1)
1798 :
1799 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'iboxcut',tread,'INT')
1800 6959 : if(tread==1) dtset%iboxcut=intarr(1)
1801 :
1802 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'icutcoul',tread,'INT')
1803 6959 : if(tread==1) dtset%icutcoul=intarr(1)
1804 :
1805 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'fock_icutcoul',tread,'INT')
1806 6959 : if(tread==1) dtset%fock_icutcoul=intarr(1)
1807 :
1808 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'imgwfstor',tread,'INT')
1809 6959 : if(tread==1) dtset%imgwfstor=intarr(1)
1810 :
1811 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'mdf_epsinf',tread,'DPR')
1812 6959 : if(tread==1) dtset%mdf_epsinf=dprarr(1)
1813 :
1814 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'mem_test',tread,'INT')
1815 6959 : if(tread==1) dtset%mem_test=intarr(1)
1816 :
1817 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'mixprec',tread,'INT')
1818 6959 : if (tread==1) dtset%mixprec = intarr(1)
1819 :
1820 6959 : if (dtset%imgmov==0.or.dtset%imgmov==2.or.dtset%imgmov==5) then
1821 6944 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'mep_mxstep',tread,'LEN')
1822 6944 : if(tread==1) then
1823 4 : dtset%mep_mxstep=dprarr(1)
1824 6940 : else if(dtset%imgmov==5) then
1825 1 : dtset%mep_mxstep=0.4_dp
1826 : end if
1827 : end if
1828 6959 : if (dtset%imgmov==2.or.dtset%imgmov==5) then
1829 28 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'mep_solver',tread,'INT')
1830 28 : if(tread==1) then
1831 5 : dtset%mep_solver=intarr(1)
1832 23 : else if(dtset%imgmov==2) then
1833 23 : dtset%mep_solver=MEP_SOLVER_STEEPEST
1834 0 : else if(dtset%imgmov==5) then
1835 0 : dtset%mep_solver=MEP_SOLVER_STEEPEST
1836 : end if
1837 28 : if (dtset%imgmov==2) then
1838 24 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'string_algo',tread,'INT')
1839 24 : if(tread==1) dtset%string_algo=intarr(1)
1840 : end if
1841 28 : if (dtset%imgmov==5) then
1842 4 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'neb_algo',tread,'INT')
1843 4 : if(tread==1) dtset%neb_algo=intarr(1)
1844 4 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'neb_cell_algo',tread,'INT')
1845 4 : if(tread==1) dtset%neb_cell_algo=intarr(1)
1846 4 : call intagm(dprarr,intarr,jdtset,marr,2,string(1:lenstr),'neb_spring',tread,'DPR')
1847 4 : if(tread==1) then
1848 3 : dtset%neb_spring(1:2)=dprarr(1:2)
1849 3 : else if (dtset%neb_algo==NEB_ALGO_CINEB) then
1850 0 : dtset%neb_spring(1:2)=(/0.02_dp,0.15_dp/)
1851 : end if
1852 4 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'cineb_start',tread,'INT')
1853 4 : if(tread==1) dtset%cineb_start=intarr(1)
1854 : end if
1855 : end if
1856 :
1857 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'istatimg',tread,'INT')
1858 6959 : if(tread==1) dtset%istatimg=intarr(1)
1859 :
1860 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'quadquad',tread,'INT')
1861 6959 : if(tread==1) dtset%quadquad=intarr(1)
1862 :
1863 : ! variables for random positions in unit cell
1864 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'random_atpos',tread,'INT')
1865 6959 : if(tread==1) dtset%random_atpos=intarr(1)
1866 :
1867 : ! parsing GEOmetryOPTimization keys to internal variable ionmov
1868 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'geoopt',tread,'KEY',key_value=key_value)
1869 6959 : if(tread==1) dtset%geoopt = tolower(key_value)
1870 6959 : if (dtset%geoopt.ne.'none') then
1871 53 : if(INDEX(dtset%geoopt,'viscous').gt.0) then
1872 0 : dtset%ionmov=1
1873 53 : elseif(INDEX(dtset%geoopt,'bfgs').gt.0) then
1874 53 : dtset%ionmov=2
1875 0 : elseif(INDEX(dtset%geoopt,'lbfgs').gt.0) then
1876 0 : dtset%ionmov=22
1877 0 : elseif(INDEX(dtset%geoopt,'mdmin').gt.0) then
1878 0 : dtset%ionmov=5
1879 0 : elseif(INDEX(dtset%geoopt,'quenched').gt.0) then
1880 0 : dtset%ionmov=7
1881 0 : elseif(INDEX(dtset%geoopt,'fire').gt.0) then
1882 0 : dtset%ionmov=15
1883 : end if
1884 : end if
1885 :
1886 : ! parsing MOLecularDYNamics keys to internal variable ionmov
1887 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'moldyn',tread,'KEY',key_value=key_value)
1888 6959 : if(tread==1) dtset%moldyn = tolower(key_value)
1889 6959 : if(dtset%moldyn.ne.'none') then
1890 4 : if(INDEX(dtset%moldyn,'nve_verlet').gt.0) then
1891 0 : dtset%ionmov=6
1892 4 : elseif(INDEX(dtset%moldyn,'nve_velverlet').gt.0) then
1893 0 : dtset%ionmov=24
1894 4 : elseif(INDEX(dtset%moldyn,'nvt_isokin').gt.0) then
1895 2 : dtset%ionmov=12
1896 2 : elseif(INDEX(dtset%moldyn,'nvt_langevin').gt.0) then
1897 1 : dtset%ionmov=16
1898 1 : elseif(INDEX(dtset%moldyn,'npt_langevin').gt.0) then
1899 1 : dtset%ionmov=16
1900 0 : elseif(INDEX(dtset%moldyn,'nst_langevin').gt.0) then
1901 0 : dtset%ionmov=16
1902 0 : elseif(INDEX(dtset%moldyn,'nvt_nose').gt.0) then
1903 0 : dtset%ionmov=13
1904 0 : elseif(INDEX(dtset%moldyn,'npt_martyna').gt.0) then
1905 0 : dtset%ionmov=13
1906 0 : elseif(INDEX(dtset%moldyn,'nst_martyna').gt.0) then
1907 0 : dtset%ionmov=13
1908 : end if
1909 : end if
1910 :
1911 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'ionmov',tread,'INT')
1912 6959 : if(tread==1) dtset%ionmov=intarr(1)
1913 :
1914 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'paral_slice',tread,'INT')
1915 6959 : if(tread==1) dtset%paral_slice=intarr(1)
1916 :
1917 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'intxc',tread,'INT')
1918 6959 : if(tread==1) dtset%intxc=intarr(1)
1919 :
1920 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'densfor_pred',tread,'INT')
1921 6959 : if(tread==1) then
1922 67 : dtset%densfor_pred=intarr(1)
1923 : else
1924 6892 : if (dtset%paral_kgb==1) dtset%densfor_pred=6
1925 : end if
1926 :
1927 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'hmcsst',tread,'INT')
1928 6959 : if(tread==1) dtset%hmcsst=intarr(1)
1929 :
1930 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'hmctt',tread,'INT')
1931 6959 : if(tread==1) dtset%hmctt=intarr(1)
1932 :
1933 : ! For the moment LOTF does not use different from 2
1934 6959 : if(dtset%ionmov==23) then
1935 : #ifdef HAVE_LOTF
1936 : if(dtset%densfor_pred/=2)then
1937 : densfor_pred=2
1938 : dtset%densfor_pred=densfor_pred
1939 : write(msg, '(4a)' )&
1940 : 'When ionmov==23, densfor_pred must be 2.',ch10,&
1941 : 'Set densfor_pred to 2.',ch10
1942 : ABI_COMMENT(msg)
1943 : end if
1944 : #else
1945 0 : dtset%ionmov=12
1946 : write(msg, '(4a)' )&
1947 0 : 'LOTF is disabled, ionmov can not be 23.',ch10,&
1948 0 : 'Set ionmov to 12.',ch10
1949 0 : ABI_COMMENT(msg)
1950 : #endif
1951 : end if
1952 :
1953 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'iprcel',tread,'INT')
1954 6959 : if(tread==1) dtset%iprcel=intarr(1)
1955 :
1956 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'iprcfc',tread,'INT')
1957 6959 : if(tread==1) dtset%iprcfc=intarr(1)
1958 :
1959 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'irandom',tread,'INT')
1960 6959 : if(tread==1) dtset%irandom=intarr(1)
1961 :
1962 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'irdddb',tread,'INT')
1963 6959 : if(tread==1) dtset%irdddb=intarr(1)
1964 :
1965 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'irdden',tread,'INT')
1966 6959 : if(tread==1) dtset%irdden=intarr(1)
1967 :
1968 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'irddvdb',tread,'INT')
1969 6959 : if(tread==1) dtset%irddvdb = intarr(1)
1970 :
1971 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'irddrhodb',tread,'INT')
1972 6959 : if(tread==1) dtset%irddrhodb = intarr(1)
1973 :
1974 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'irdpawden',tread,'INT')
1975 6959 : if(tread==1) dtset%irdpawden=intarr(1)
1976 :
1977 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'irdhaydock',tread,'INT')
1978 6959 : if(tread==1) dtset%irdhaydock=intarr(1)
1979 :
1980 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'irdvdw',tread,'INT')
1981 6959 : if(tread==1) dtset%irdvdw=intarr(1)
1982 :
1983 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'irdwfk',tread,'INT')
1984 6959 : if(tread==1) dtset%irdwfk=intarr(1)
1985 :
1986 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'irdwfkfine',tread,'INT')
1987 6959 : if(tread==1) dtset%irdwfkfine=intarr(1)
1988 :
1989 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'isecur',tread,'INT')
1990 6959 : if(tread==1) dtset%isecur=intarr(1)
1991 :
1992 : ! Reading ixc must be immediately followed by reading xcname
1993 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'ixc',tread,'INT')
1994 6959 : if(tread==1) dtset%ixc=intarr(1)
1995 :
1996 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),"xcname",tread_key,'KEY',key_value=key_value)
1997 6959 : if(tread_key==1)then
1998 1 : if(tread==1)then
1999 : write(msg, '(5a)' )&
2000 0 : 'ixc and xcname cannot be specified simultaneously',ch10,&
2001 0 : 'for the same dataset.',ch10,'Action: check the input file.'
2002 0 : ABI_ERROR(msg)
2003 : else
2004 : !Note that xcname is a 'key' variable : its value is stored in keyw at output of intagm
2005 1 : if(trim(key_value) == 'PW92') then
2006 1 : dtset%ixc=7
2007 : else
2008 0 : ABI_ERROR(sjoin("Don't know how to convert xcname", key_value, "to ixc"))
2009 : end if
2010 : tread=1
2011 : end if
2012 : end if
2013 6959 : ixc_here=dtset%ixc
2014 :
2015 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'ixcrot',tread,'INT')
2016 6959 : if(tread==1) dtset%ixcrot=intarr(1)
2017 :
2018 : ! Read the ixc for an advanced functional
2019 : ! If present, and relevant (only specific values for gcalctyp),
2020 : ! the other internal variable will be adjusted to this other functional)
2021 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'ixc_sigma',tread,'INT')
2022 6959 : if(tread==1)then
2023 79 : dtset%ixc_sigma=intarr(1)
2024 79 : if (dtset%optdriver==RUNL_SIGMA.and.mod(dtset%gwcalctyp,10)==5) ixc_here=dtset%ixc_sigma
2025 : end if
2026 :
2027 : ! Initialize here data related to exchange-correlation functional
2028 6959 : if (ixc_here<0) then
2029 1175 : call libxc_functionals_init(ixc_here,dtset%nspden,xc_functionals=xcfunc,xc_tb09_c=dtset%xc_tb09_c)
2030 : end if
2031 6959 : call get_xclevel(ixc_here, dtset%xclevel, usefock=dtset%usefock)
2032 6959 : xc_has_kxc=has_kxc(ixc_here,xc_funcs=xcfunc)
2033 : ! Meta-GGA
2034 6959 : if (ixc_here<0) then
2035 1175 : xc_is_mgga=libxc_functionals_ismgga(xc_functionals=xcfunc)
2036 1175 : xc_is_pot_only=libxc_functionals_is_potential_only(xc_functionals=xcfunc)
2037 1175 : xc_need_kden=libxc_functionals_needs_tau(xc_functionals=xcfunc)
2038 : else
2039 5784 : xc_is_mgga=(ixc_here>=31.and.ixc_here<=35)
2040 5784 : xc_is_pot_only=.false.
2041 5784 : xc_need_kden=(ixc_here==31.or.ixc_here==34.or.ixc_here==35)
2042 : end if
2043 : ! Hybrids
2044 6959 : if (dtset%usefock==1) then
2045 146 : if(ixc_here==40.or.ixc_here==41.or.ixc_here==42) then
2046 82 : dtset%hyb_mixing_sr=zero
2047 82 : dtset%hyb_range_dft=zero ; dtset%hyb_range_fock=zero
2048 82 : if(ixc_here==40)dtset%hyb_mixing=one
2049 82 : if(ixc_here==41)dtset%hyb_mixing=quarter
2050 82 : if(ixc_here==42)dtset%hyb_mixing=third
2051 64 : else if(ixc_here==-427)then
2052 : ! Special case of HSE03
2053 8 : dtset%hyb_mixing=zero ; dtset%hyb_mixing_sr=quarter
2054 8 : dtset%hyb_range_dft=0.15_dp*two**third ; dtset%hyb_range_fock=0.15_dp*sqrt(half)
2055 56 : else if (ixc_here<0) then
2056 : call libxc_functionals_get_hybridparams(hyb_mixing=dtset%hyb_mixing,hyb_mixing_sr=dtset%hyb_mixing_sr,&
2057 56 : hyb_range=dtset%hyb_range_dft,xc_functionals=xcfunc)
2058 56 : dtset%hyb_range_fock=dtset%hyb_range_dft
2059 : end if
2060 : end if
2061 : ! Hybrids: auxiliary functional
2062 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'auxc_scal',tread,'DPR')
2063 6959 : if(tread==1) dtset%auxc_scal=dprarr(1)
2064 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'auxc_ixc',tread,'INT')
2065 6959 : if(tread==1) dtset%auxc_ixc=intarr(1)
2066 : ! If the default value had been given, possibly switch on
2067 : ! the auxc_ixc corresponding to ixc, if the latter is an hybrid
2068 6959 : if (dtset%auxc_ixc==0) then
2069 0 : call get_auxc_ixc(dtset%auxc_ixc,ixc_here)
2070 : end if
2071 6959 : if (ixc_here<0) then
2072 1175 : call libxc_functionals_end(xc_functionals=xcfunc)
2073 : end if
2074 :
2075 : ! Now take care of the parameters for hybrid functionals
2076 6959 : if(dtset%usefock==1)then
2077 :
2078 : ! Warning: the user-defined parameters for hybrids are by convention stored as negative numbers
2079 : ! This trick will allow to echo them, and only them.
2080 146 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'hyb_mixing',tread,'DPR')
2081 146 : if(tread==1)then
2082 16 : if(dprarr(1)<-tol14)then
2083 : write(msg, '(a,es16.8,2a)' )&
2084 0 : 'A negative value for hyb_mixing is not allowed, while at input hyb_mixing=',dprarr(1),ch10,&
2085 0 : 'Action: modify hyb_mixing in the input file.'
2086 0 : ABI_ERROR(msg)
2087 : end if
2088 16 : dtset%hyb_mixing=-dprarr(1) ! Note the minus sign
2089 : end if
2090 :
2091 146 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'hyb_mixing_sr',tread,'DPR')
2092 146 : if(tread==1)then
2093 3 : if(dprarr(1)<-tol14)then
2094 : write(msg, '(a,es16.8,2a)' )&
2095 0 : 'A negative value for hyb_mixing_sr is not allowed, while at input hyb_mixing_sr=',dprarr(1),ch10,&
2096 0 : 'Action: modify hyb_mixing_sr in the input file.'
2097 0 : ABI_ERROR(msg)
2098 : end if
2099 3 : dtset%hyb_mixing_sr=-dprarr(1) ! Note the minus sign
2100 : end if
2101 :
2102 146 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'hyb_range_dft',tread_dft,'DPR')
2103 146 : if(tread_dft==1)then
2104 6 : if(dprarr(1)<-tol14)then
2105 : write(msg, '(a,es16.8,2a)' )&
2106 0 : 'A negative value for hyb_range_dft is not allowed, while at input hyb_range_dft=',dprarr(1),ch10,&
2107 0 : 'Action: modify hyb_range_dft in the input file.'
2108 0 : ABI_ERROR(msg)
2109 : end if
2110 6 : dtset%hyb_range_dft=-dprarr(1) ! Note the minus sign
2111 : end if
2112 :
2113 146 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'hyb_range_fock',tread_fock,'DPR')
2114 146 : if(tread_fock==1)then
2115 12 : if(dprarr(1)<-tol14)then
2116 : write(msg, '(a,es16.8,2a)' )&
2117 0 : 'A negative value for hyb_range_fock is not allowed, while at input hyb_range_fock=',dprarr(1),ch10,&
2118 0 : 'Action: modify hyb_range_fock in the input file.'
2119 0 : ABI_ERROR(msg)
2120 : end if
2121 12 : dtset%hyb_range_fock=-dprarr(1) ! Note the minus sign
2122 : end if
2123 :
2124 146 : if(tread_fock==1 .and. tread_dft==0)dtset%hyb_range_dft=dtset%hyb_range_fock
2125 146 : if(tread_fock==0 .and. tread_dft==1)dtset%hyb_range_fock=dtset%hyb_range_dft
2126 :
2127 : end if
2128 :
2129 : !Note iscf has to be read after ixc, usewvl, optdriver, optforces, densfor_pred
2130 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'iscf',tread,'INT')
2131 6959 : if(tread==1) then
2132 825 : dtset%iscf=intarr(1)
2133 825 : if (dtset%usewvl==1) then
2134 : !wvl_bigdft_comp should be 1 for iscf=0, 0 for iscf>0, except if it is set by the user
2135 0 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'wvl_bigdft_comp',tread,'INT')
2136 0 : if (tread==0.and.dtset%iscf==0) dtset%wvl_bigdft_comp=1
2137 0 : if (tread==0.and.dtset%iscf >0) dtset%wvl_bigdft_comp=0
2138 : end if
2139 6134 : else if (dtset%optdriver==RUNL_GWLS) then
2140 : !For GWLS, iscf=-2 is mandatory
2141 8 : dtset%iscf=-2
2142 6126 : else if (dtset%optdriver==RUNL_RESPFN.and.dtset%iscf>=10) then
2143 : !Only potential mixing available for response function
2144 68 : dtset%iscf=dtset%iscf-10
2145 6058 : else if (dtset%optdriver==RUNL_GSTATE.and.dtset%iscf>=10.and.xc_is_pot_only) then
2146 : !For the TB09 xc functional, the potential mixing seems to be better
2147 3 : dtset%iscf=dtset%iscf-10
2148 3 : msg='Automatically switching to potential mixing (iscf<10); seems to be better for BJ/TB09 XC...'
2149 3 : ABI_COMMENT(msg)
2150 : else if (dtset%optdriver==RUNL_GSTATE.and.dtset%iscf>=10.and. &
2151 6055 : & dtset%densfor_pred/=0.and.abs(dtset%densfor_pred)/=5) then
2152 : !In case of density mixing (iscf>=10) and correction of forces (densfor_pred/=0 and 5)
2153 : ! we need Kxc. If it is not available, we switch to potential mixing (iscf<10)
2154 941 : if (.not.xc_has_kxc) then
2155 7 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'optforces',tread,'INT')
2156 7 : if (dtset%optforces/=0.or.intarr(1)/=0) then
2157 7 : dtset%iscf=dtset%iscf-10
2158 7 : ABI_COMMENT('Automatically switching to potential mixing (iscf<10), because XC functional doe snot provide Kxc!')
2159 : end if
2160 : end if
2161 : end if
2162 :
2163 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'vdw_df_acutmin',tread,'DPR')
2164 6959 : if(tread==1) dtset%vdw_df_acutmin=dprarr(1)
2165 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'vdw_df_aratio',tread,'DPR')
2166 6959 : if(tread==1) dtset%vdw_df_aratio=dprarr(1)
2167 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'vdw_df_damax',tread,'DPR')
2168 6959 : if(tread==1) dtset%vdw_df_damax=dprarr(1)
2169 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'vdw_df_damin',tread,'DPR')
2170 6959 : if(tread==1) dtset%vdw_df_damin=dprarr(1)
2171 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'vdw_df_dcut',tread,'DPR')
2172 6959 : if(tread==1) dtset%vdw_df_dcut=dprarr(1)
2173 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'vdw_df_dratio',tread,'DPR')
2174 6959 : if(tread==1) dtset%vdw_df_dratio=dprarr(1)
2175 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'vdw_df_dsoft',tread,'DPR')
2176 6959 : if(tread==1) dtset%vdw_df_dsoft=dprarr(1)
2177 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'vdw_df_gcut',tread,'DPR')
2178 6959 : if(tread==1) dtset%vdw_df_gcut=dprarr(1)
2179 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'vdw_df_ndpts',tread,'INT')
2180 6959 : if(tread==1) dtset%vdw_df_ndpts=intarr(1)
2181 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'vdw_df_ngpts',tread,'INT')
2182 6959 : if(tread==1) dtset%vdw_df_ngpts=intarr(1)
2183 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'vdw_df_nqpts',tread,'INT')
2184 6959 : if(tread==1) dtset%vdw_df_nqpts=intarr(1)
2185 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'vdw_df_nrpts',tread,'INT')
2186 6959 : if(tread==1) dtset%vdw_df_nrpts=intarr(1)
2187 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'vdw_df_nsmooth',tread,'INT')
2188 6959 : if(tread==1) dtset%vdw_df_nsmooth=intarr(1)
2189 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'vdw_df_phisoft',tread,'DPR')
2190 6959 : if(tread==1) dtset%vdw_df_phisoft=dprarr(1)
2191 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'vdw_df_qcut',tread,'DPR')
2192 6959 : if(tread==1) dtset%vdw_df_qcut=dprarr(1)
2193 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'vdw_df_qratio',tread,'DPR')
2194 6959 : if(tread==1) dtset%vdw_df_qratio=dprarr(1)
2195 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'vdw_df_rcut',tread,'DPR')
2196 6959 : if(tread==1) dtset%vdw_df_rcut=dprarr(1)
2197 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'vdw_df_rsoft',tread,'DPR')
2198 6959 : if(tread==1) dtset%vdw_df_rsoft=dprarr(1)
2199 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'vdw_df_tolerance',tread,'DPR')
2200 6959 : if(tread==1) dtset%vdw_df_tolerance=dprarr(1)
2201 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'vdw_df_threshold',tread,'DPR',ds_input)
2202 6959 : if(tread==1) dtset%vdw_df_threshold=dprarr(1)
2203 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'vdw_df_tweaks',tread,'INT')
2204 6959 : if(tread==1) dtset%vdw_df_tweaks=intarr(1)
2205 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'vdw_df_zab',tread,'DPR')
2206 6959 : if(tread==1) dtset%vdw_df_zab=dprarr(1)
2207 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'vdw_xc',tread,'INT')
2208 6959 : if(tread==1) dtset%vdw_xc=intarr(1)
2209 :
2210 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'posdoppler',tread,'INT')
2211 6959 : if(tread==1) dtset%posdoppler=intarr(1)
2212 :
2213 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'positron',tread,'INT')
2214 6959 : if(tread==1) dtset%positron=intarr(1)
2215 :
2216 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'ixcpositron',tread,'INT')
2217 6959 : if(tread==1) dtset%ixcpositron=intarr(1)
2218 :
2219 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'posnstep',tread,'INT')
2220 6959 : if(tread==1) dtset%posnstep=intarr(1)
2221 :
2222 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'posocc',tread,'DPR')
2223 6959 : if(tread==1) dtset%posocc=dprarr(1)
2224 :
2225 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'frzfermi',tread,'INT')
2226 6959 : if(tread==1) dtset%frzfermi=intarr(1)
2227 :
2228 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'nqpt',tread,'INT')
2229 6959 : if(tread==1) dtset%nqpt=intarr(1)
2230 :
2231 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'efmas',tread,'INT')
2232 6959 : if(tread==1) dtset%efmas=intarr(1)
2233 :
2234 6959 : if(dtset%efmas>0) then
2235 17 : call intagm(dprarr,intarr,jdtset,marr,2*nkpt,string(1:lenstr),'efmas_bands',tread,'INT')
2236 17 : if(tread==1) then
2237 123 : dtset%efmas_bands(1:2,1:nkpt)=reshape(intarr(1:2*nkpt), [2,nkpt])
2238 : else
2239 0 : dtset%efmas_bands(1,:)=1
2240 0 : dtset%efmas_bands(2,:)=dtset%nband(:)
2241 : end if
2242 : end if
2243 :
2244 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'efmas_deg',tread,'INT')
2245 6959 : if(tread==1) dtset%efmas_deg=intarr(1)
2246 :
2247 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'efmas_deg_tol',tread,'ENE')
2248 6959 : if(tread==1) dtset%efmas_deg_tol=dprarr(1)
2249 :
2250 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'efmas_dim',tread,'INT')
2251 6959 : if(tread==1) dtset%efmas_dim=intarr(1)
2252 :
2253 6959 : if(dtset%efmas_calc_dirs/=0 .and. dtset%efmas_n_dirs>0) then
2254 14 : ndim=2+MERGE(1,0,ABS(dtset%efmas_calc_dirs)<3)
2255 14 : call intagm(dprarr,intarr,jdtset,marr,ndim*dtset%efmas_n_dirs,string(1:lenstr),'efmas_dirs',tread,'DPR')
2256 14 : if(tread==1) then
2257 276 : dtset%efmas_dirs(1:ndim,1:dtset%efmas_n_dirs)=reshape(dprarr(1:ndim*dtset%efmas_n_dirs),(/ndim,dtset%efmas_n_dirs/))
2258 : end if
2259 : end if
2260 :
2261 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'efmas_ntheta',tread,'INT')
2262 6959 : if(tread==1) dtset%efmas_ntheta=intarr(1)
2263 :
2264 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'ieig2rf',tread,'INT')
2265 6959 : if(tread==1) dtset%ieig2rf=intarr(1)
2266 :
2267 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'smdelta',tread,'INT')
2268 6959 : if(tread==1) dtset%smdelta=intarr(1)
2269 :
2270 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'bdeigrf',tread,'INT')
2271 6959 : if(tread==1) dtset%bdeigrf=intarr(1)
2272 :
2273 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'restartxf',tread,'INT')
2274 6959 : if(tread==1) dtset%restartxf=intarr(1)
2275 :
2276 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'optcell',tread,'INT')
2277 6959 : if(tread==1) dtset%optcell=intarr(1)
2278 :
2279 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'irdwfmq',tread,'INT')
2280 6959 : if(tread==1) dtset%irdwfmq=intarr(1)
2281 :
2282 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'irdwfq',tread,'INT')
2283 6959 : if(tread==1) dtset%irdwfq=intarr(1)
2284 :
2285 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'ird1den',tread,'INT')
2286 6959 : if(tread==1) dtset%ird1den=intarr(1)
2287 :
2288 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'ird1wf',tread,'INT')
2289 6959 : if(tread==1) dtset%ird1wf=intarr(1)
2290 :
2291 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'irdddk',tread,'INT')
2292 6959 : if(tread==1) dtset%irdddk=intarr(1)
2293 :
2294 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'irddelfd',tread,'INT')
2295 6959 : if(tread==1) dtset%irddelfd=intarr(1)
2296 :
2297 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'irddkdk',tread,'INT')
2298 6959 : if(tread==1) dtset%irddkdk=intarr(1)
2299 :
2300 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'irddkde',tread,'INT')
2301 6959 : if(tread==1) dtset%irddkde=intarr(1)
2302 :
2303 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'kptopt',tread,'INT')
2304 6959 : if(tread==1) dtset%kptopt=intarr(1)
2305 :
2306 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'chkexit',tread,'INT')
2307 6959 : if(tread==1) dtset%chkexit=intarr(1)
2308 :
2309 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'nbdblock',tread,'INT')
2310 6959 : if(tread==1) dtset%nbdblock=intarr(1)
2311 :
2312 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'nbdbuf',tread,'INT')
2313 6959 : if(tread==1)then
2314 1216 : dtset%nbdbuf=intarr(1)
2315 : ! A negative value is interpreted as percentage of nband, except -101. Anyhow, nbdbuf must be strictly bigger than -102
2316 1216 : ABI_CHECK(dtset%nbdbuf > -102, "nbdbuf should be > -102")
2317 1216 : if (dtset%nbdbuf < 0) then
2318 20 : if (dtset%nbdbuf/=-101) then
2319 98 : dtset%nbdbuf = max(nint(abs(dtset%nbdbuf) / 100.0_dp * maxval(dtset%nband)), 1)
2320 : else
2321 15 : ABI_CHECK(response==0,'nbdbuf=-101 is not implemented for DFPT')
2322 : end if
2323 : end if
2324 : else
2325 5743 : if(response/=1 .and. dtset%iscf<0) then
2326 249 : dtset%nbdbuf=2*dtset%nspinor
2327 : write(msg, "(5a)") &
2328 249 : "nbdbuf is not specified in input, using `nbdbuf = 2*nspinor` that may be too small!", ch10, &
2329 249 : "As a consequence, the NSCF cycle may have problems to converge the last bands within nstep iterations.", ch10, &
2330 498 : "To avoid this problem specify nbdbuf in the input file and adjust nband accordingly."
2331 249 : ABI_WARNING(msg)
2332 : end if
2333 5743 : if(response==1 .and. 3<=occopt .and. occopt<=8 )dtset%nbdbuf=2*dtset%nspinor
2334 : end if
2335 :
2336 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'localrdwf',tread,'INT')
2337 6959 : if(tread==1) dtset%localrdwf=intarr(1)
2338 :
2339 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'magconon',tread,'INT')
2340 6959 : if(tread==1) dtset%magconon=intarr(1)
2341 :
2342 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'magcon_lambda',tread,'DPR')
2343 6959 : if(tread==1) dtset%magcon_lambda=dprarr(1)
2344 :
2345 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'ratopt',tread,'INT')
2346 6959 : if(tread==1) dtset%ratopt=intarr(1)
2347 :
2348 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'ratsm',tread,'DPR')
2349 6959 : if(tread==1) dtset%ratsm=dprarr(1)
2350 :
2351 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'optforces',tread,'INT')
2352 6959 : if(tread==1) then
2353 334 : dtset%optforces=intarr(1)
2354 6625 : else if (xc_is_pot_only) then
2355 12 : dtset%optforces=0
2356 : write(msg, '(7a)' ) &
2357 12 : & 'When the selected XC functional is a potential-only functional (Becke-Johnson or Tran-Blaha),',ch10,&
2358 12 : & 'calculations cannot be self-consistent with respect to the total energy.',ch10,&
2359 12 : & 'For that reason, neither forces nor stresses can be computed.',ch10,&
2360 24 : & 'optforces and optstress are automatically set to 0.'
2361 12 : ABI_COMMENT(msg)
2362 : end if
2363 :
2364 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'optstress',tread,'INT')
2365 6959 : if(tread==1) then
2366 281 : dtset%optstress=intarr(1)
2367 6678 : else if (xc_is_pot_only) then
2368 12 : dtset%optstress=0
2369 : end if
2370 : ! ABINIT cannot calculate stress when fock_icutcoul is not zero (not implemented)
2371 6959 : if (dtset%optstress==1.and.dtset%fock_icutcoul/=0) then
2372 : write(msg, '(3a)' ) &
2373 1 : 'Stress can only be calculated (as of today) when fock_icutcoul=0',ch10,&
2374 2 : 'If you really want the stress, change fock_icutcoul.'
2375 1 : if(tread==1) then
2376 0 : ABI_ERROR(msg)
2377 : else
2378 1 : ABI_COMMENT(msg)
2379 1 : dtset%optstress=0
2380 : endif
2381 : end if
2382 :
2383 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'optnlxccc',tread,'INT')
2384 6959 : if(tread==1) dtset%optnlxccc=intarr(1)
2385 :
2386 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'nberry',tread,'INT')
2387 6959 : if(tread==1) dtset%nberry=intarr(1)
2388 :
2389 : !call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'nb_protected',tread,'INT')
2390 : !if(tread==1) dtset%nb_protected=intarr(1)
2391 :
2392 : !call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'nb_per_slice',tread,'INT')
2393 : !if(tread==1) dtset%nb_per_slice=intarr(1)
2394 :
2395 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'nc_xccc_gspace',tread,'INT')
2396 6959 : if(tread==1) dtset%nc_xccc_gspace=intarr(1)
2397 :
2398 6959 : call intagm(dprarr,intarr,jdtset,marr,2*nsppol,string(1:lenstr),'bdberry',tread,'INT')
2399 6959 : if(tread==1) then
2400 0 : dtset%bdberry(1)=intarr(1); dtset%bdberry(2)=intarr(2)
2401 0 : if(nsppol==2)then
2402 0 : dtset%bdberry(3)=intarr(3); dtset%bdberry(4)=intarr(4)
2403 : end if
2404 : end if
2405 :
2406 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'berrystep',tread,'INT')
2407 6959 : if(tread==1) dtset%berrystep=intarr(1)
2408 :
2409 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'delayperm',tread,'INT')
2410 6959 : if(tread==1) dtset%delayperm=intarr(1)
2411 :
2412 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'signperm',tread,'INT')
2413 6959 : if(tread==1) dtset%signperm=intarr(1)
2414 :
2415 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'nbandkss',tread,'INT')
2416 6959 : if(tread==1) dtset%nbandkss=intarr(1)
2417 : !This overloading of usepawu should be replaced by something cleaner ...
2418 : ! if ( dtset%usedmft > 0 .and. (dtset%nbandkss==0.or.dtset%iscf<0)) then
2419 : ! if (dtset%usepawu==4.or.dtset%usepawu==14) dtset%usepawu=14
2420 : ! if (dtset%usepawu/=4.and.dtset%usepawu/=14) dtset%usepawu=10
2421 : ! end if
2422 :
2423 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'npwkss',tread,'INT')
2424 6959 : if(tread==1) dtset%npwkss=intarr(1)
2425 :
2426 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'kssform',tread,'INT')
2427 6959 : if(tread==1) dtset%kssform=intarr(1)
2428 :
2429 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'td_mexcit',tread,'INT')
2430 6959 : if(tread==1) dtset%td_mexcit=intarr(1)
2431 :
2432 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'td_exp_order',tread,'INT')
2433 6959 : if(tread==1) dtset%td_exp_order=intarr(1)
2434 :
2435 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'td_scnmax',tread,'INT')
2436 6959 : if(tread==1) dtset%td_scnmax=intarr(1)
2437 :
2438 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'td_prtstr',tread,'INT')
2439 6959 : if(tread==1) dtset%td_prtstr=intarr(1)
2440 :
2441 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'td_restart',tread,'INT')
2442 6959 : if(tread==1) dtset%td_restart=intarr(1)
2443 :
2444 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'td_propagator',tread,'INT')
2445 6959 : if(tread==1) dtset%td_propagator=intarr(1)
2446 :
2447 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'td_scthr',tread,'DPR')
2448 6959 : if(tread==1) dtset%td_scthr=dprarr(1)
2449 :
2450 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'td_ef_type',tread,'INT')
2451 6959 : if(tread==1) dtset%td_ef_type=intarr(1)
2452 :
2453 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'td_ef_induced_vecpot',tread,'INT')
2454 6959 : if(tread==1) dtset%td_ef_induced_vecpot=intarr(1)
2455 :
2456 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'td_ef_tzero',tread,'TIM')
2457 6959 : if(tread==1) dtset%td_ef_tzero=dprarr(1)
2458 :
2459 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'td_ef_tau',tread,'TIM')
2460 6959 : if(tread==1) dtset%td_ef_tau=dprarr(1)
2461 :
2462 6959 : call intagm(dprarr,intarr,jdtset,marr,3,string(1:lenstr),'td_ef_pol',tread,'DPR')
2463 6959 : if(tread==1) dtset%td_ef_pol(1:3)=dprarr(1:3)
2464 :
2465 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'td_ef_lambda',tread,'LEN')
2466 6959 : if(tread==1) dtset%td_ef_lambda=dprarr(1)
2467 :
2468 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'td_ef_ezero',tread,'DPR')
2469 6959 : if(tread==1) dtset%td_ef_ezero=dprarr(1)
2470 :
2471 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'npvel',tread,'INT')
2472 6959 : if(tread==1) dtset%npvel=intarr(1)
2473 :
2474 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'npulayit',tread,'INT')
2475 6959 : if(tread==1) dtset%npulayit=intarr(1)
2476 :
2477 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'diismemory',tread,'INT')
2478 6959 : if(tread==1) dtset%diismemory=intarr(1)
2479 :
2480 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'dipquad',tread,'INT')
2481 6959 : if(tread==1) dtset%dipquad=intarr(1)
2482 :
2483 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'goprecon',tread,'INT')
2484 6959 : if(tread==1) dtset%goprecon=intarr(1)
2485 :
2486 6959 : call intagm(dprarr,intarr,jdtset,marr,3,string(1:lenstr),'goprecprm',tread,'DPR')
2487 6980 : if(tread==1) dtset%goprecprm(1:3)=dprarr(1:3)
2488 :
2489 6959 : call intagm(dprarr, intarr, jdtset, marr, 1, string(1:lenstr), 'gstore_with_vk', tread, 'INT')
2490 6959 : if (tread == 1) dtset%gstore_with_vk = intarr(1)
2491 :
2492 6959 : call intagm(dprarr, intarr, jdtset, marr, 1, string(1:lenstr), 'gstore_iv1p_comm', tread, 'INT')
2493 6959 : if (tread == 1) dtset%gstore_iv1p_comm = intarr(1)
2494 :
2495 6959 : call intagm(dprarr, intarr, jdtset, marr, 1, string(1:lenstr), 'gstore_use_lgk', tread, 'INT')
2496 6959 : if (tread == 1) dtset%gstore_use_lgk = intarr(1)
2497 :
2498 6959 : call intagm(dprarr, intarr, jdtset, marr, 1, string(1:lenstr), 'gstore_use_lgq', tread, 'INT')
2499 6959 : if (tread == 1) dtset%gstore_use_lgq = intarr(1)
2500 :
2501 6959 : call intagm(dprarr, intarr, jdtset, marr, 1, string(1:lenstr), 'gstore_sym', tread, 'INT')
2502 6959 : if (tread == 1) dtset%gstore_sym = intarr(1)
2503 :
2504 6959 : call intagm(dprarr, intarr, jdtset, marr, 1, string(1:lenstr), 'gstore_kzone', tread, 'KEY', key_value=key_value)
2505 6959 : if (tread == 1) dtset%gstore_kzone = tolower(key_value)
2506 :
2507 6959 : call intagm(dprarr, intarr, jdtset, marr, 1, string(1:lenstr), 'gstore_qzone', tread, 'KEY', key_value=key_value)
2508 6959 : if (tread == 1) dtset%gstore_qzone = tolower(key_value)
2509 :
2510 6959 : call intagm(dprarr, intarr, jdtset, marr, 1, string(1:lenstr), 'gstore_kfilter', tread_kfilter, 'KEY', key_value=key_value)
2511 6959 : if (tread_kfilter == 1) dtset%gstore_kfilter = tolower(key_value)
2512 :
2513 6959 : call intagm(dprarr, intarr, jdtset, marr, 1, string(1:lenstr), 'gstore_gname', tread, 'KEY', key_value=key_value)
2514 6959 : if (tread == 1) dtset%gstore_gname = tolower(key_value)
2515 :
2516 6959 : call intagm(dprarr, intarr, jdtset, marr, 1, string(1:lenstr), 'gstore_convert', tread, 'KEY', key_value=key_value)
2517 6959 : if (tread == 1) dtset%gstore_convert = tolower(key_value)
2518 :
2519 6959 : narr = 2 * nsppol
2520 6959 : call intagm(dprarr, intarr, jdtset, marr, narr, string(1:lenstr), 'gstore_brange', tread_brange, 'INT')
2521 6959 : if (tread_brange == 1) then
2522 12 : if (nsppol == 1) dtset%gstore_brange(:, 1) = intarr(1:narr)
2523 4 : if (nsppol == 2) dtset%gstore_brange = reshape(intarr(1:narr), [2, nsppol])
2524 : end if
2525 :
2526 6959 : narr = 2 * nsppol
2527 6959 : call intagm(dprarr, intarr, jdtset, marr, narr, string(1:lenstr), 'gstore_erange', tread_erange, 'ENE')
2528 6959 : if (tread_erange == 1) then
2529 3 : if (nsppol == 1) dtset%gstore_erange(:, 1) = dprarr(1:narr)
2530 1 : if (nsppol == 2) dtset%gstore_erange = reshape(dprarr(1:narr), [2, nsppol])
2531 : end if
2532 :
2533 6959 : if (tread_erange == 1 .and. tread_brange == 1) then
2534 0 : ABI_ERROR("gstore_erange and gstore_brange are mutually exclusive!")
2535 : end if
2536 6959 : if (tread_erange == 1 .and. tread_kfilter == 1) then
2537 0 : ABI_ERROR("gstore_erange and gstore_kfilter are mutually exclusive!")
2538 : end if
2539 :
2540 6959 : call intagm(dprarr, intarr, jdtset, marr, 1, string(1:lenstr), 'vpq_aseed', tread, 'KEY', key_value=key_value)
2541 6959 : if (tread == 1) dtset%vpq_aseed = tolower(trim(key_value))
2542 :
2543 6959 : call intagm(dprarr, intarr, jdtset, marr, 1, string(1:lenstr), 'vpq_mode', tread, 'KEY', key_value=key_value)
2544 6959 : if (tread == 1) dtset%vpq_mode = tolower(trim(key_value))
2545 :
2546 6959 : call intagm(dprarr, intarr, jdtset, marr, 1, string(1:lenstr), 'vpq_pkind', tread, 'KEY', key_value=key_value)
2547 6959 : if (tread == 1) dtset%vpq_pkind = tolower(trim(key_value))
2548 :
2549 6959 : call intagm(dprarr, intarr, jdtset, marr, 1, string(1:lenstr), 'vpq_atloc', tread, 'INT')
2550 6959 : if (tread == 1) dtset%vpq_atloc = intarr(1)
2551 :
2552 6959 : call intagm(dprarr, intarr, jdtset, marr, 1, string(1:lenstr), 'vpq_avg_g', tread, 'INT')
2553 6959 : if (tread == 1) dtset%vpq_avg_g = intarr(1)
2554 :
2555 6959 : call intagm(dprarr, intarr, jdtset, marr, 1, string(1:lenstr), 'vpq_translate', tread, 'INT')
2556 6959 : if (tread == 1) dtset%vpq_translate = intarr(1)
2557 :
2558 6959 : call intagm(dprarr, intarr, jdtset, marr, 1, string(1:lenstr), 'vpq_interp', tread, 'INT')
2559 6959 : if (tread == 1) dtset%vpq_interp = intarr(1)
2560 :
2561 6959 : call intagm(dprarr, intarr, jdtset, marr, 1, string(1:lenstr), 'vpq_nstates', tread, 'INT')
2562 6959 : if (tread == 1) dtset%vpq_nstates = intarr(1)
2563 :
2564 6959 : call intagm(dprarr, intarr, jdtset, marr, 1, string(1:lenstr), 'vpq_hop_nstep', tread, 'INT')
2565 6959 : if (tread == 1) dtset%vpq_hop_nstep = intarr(1)
2566 :
2567 6959 : call intagm(dprarr, intarr, jdtset, marr, 1, string(1:lenstr), 'vpq_hop_from_ip', tread, 'INT')
2568 6959 : if (tread == 1) dtset%vpq_hop_from_ip = intarr(1)
2569 :
2570 6959 : call intagm(dprarr, intarr, jdtset, marr, 1, string(1:lenstr), 'vpq_hop_to_ip', tread, 'INT')
2571 6959 : if (tread == 1) dtset%vpq_hop_to_ip = intarr(1)
2572 :
2573 6959 : call intagm(dprarr, intarr, jdtset, marr, 1, string(1:lenstr), 'vpq_nstep', tread, 'INT')
2574 6959 : if (tread == 1) dtset%vpq_nstep = intarr(1)
2575 :
2576 6959 : call intagm(dprarr, intarr, jdtset, marr, 1, string(1:lenstr), 'vpq_nstep_ort', tread, 'INT')
2577 6959 : if (tread == 1) dtset%vpq_nstep_ort = intarr(1)
2578 :
2579 6959 : call intagm(dprarr, intarr, jdtset, marr, 1, string(1:lenstr), 'vpq_select', tread, 'INT')
2580 6959 : if (tread == 1) dtset%vpq_select = intarr(1)
2581 :
2582 6959 : call intagm(dprarr, intarr, jdtset, marr, 1, string(1:lenstr), 'vpq_mesh_fact', tread, 'INT')
2583 6959 : if (tread == 1) dtset%vpq_mesh_fact = intarr(1)
2584 :
2585 6959 : call intagm(dprarr, intarr, jdtset, marr, 1, string(1:lenstr), 'vpq_hop_tolgrs', tread, 'DPR')
2586 6959 : if(tread==1) dtset%vpq_hop_tolgrs = dprarr(1)
2587 :
2588 6959 : call intagm(dprarr, intarr, jdtset, marr, 1, string(1:lenstr), 'vpq_hop_ts', tread, 'DPR')
2589 6959 : if(tread==1) dtset%vpq_hop_ts = dprarr(1)
2590 :
2591 6959 : call intagm(dprarr, intarr, jdtset, marr, 1, string(1:lenstr), 'vpq_mix_fact', tread, 'DPR')
2592 6959 : if(tread==1) dtset%vpq_mix_fact = dprarr(1)
2593 :
2594 6959 : call intagm(dprarr, intarr, jdtset, marr, 1, string(1:lenstr), 'vpq_tolgrs', tread, 'DPR')
2595 6959 : if(tread==1) dtset%vpq_tolgrs = dprarr(1)
2596 :
2597 6959 : call intagm(dprarr, intarr, jdtset, marr, 3, string(1:lenstr), 'vpq_trvec', tread, 'INT')
2598 6962 : if (tread == 1) dtset%vpq_trvec = intarr(1:3)
2599 :
2600 6959 : call intagm(dprarr, intarr, jdtset, marr, 3, string(1:lenstr), 'vpq_hop_from_site', tread, 'INT')
2601 6962 : if (tread == 1) dtset%vpq_hop_from_site = intarr(1:3)
2602 :
2603 6959 : call intagm(dprarr, intarr, jdtset, marr, 3, string(1:lenstr), 'vpq_hop_to_site', tread, 'INT')
2604 6962 : if (tread == 1) dtset%vpq_hop_to_site = intarr(1:3)
2605 :
2606 6959 : call intagm(dprarr, intarr, jdtset, marr, 3, string(1:lenstr), 'vpq_hop_vec', tread, 'INT')
2607 6962 : if (tread == 1) dtset%vpq_hop_vec = intarr(1:3)
2608 :
2609 6959 : call intagm(dprarr, intarr, jdtset, marr, 2, string(1:lenstr), 'vpq_gpr_energy', tread, 'DPR')
2610 6975 : if (tread == 1) dtset%vpq_gpr_energy = dprarr(1:2)
2611 :
2612 6959 : call intagm(dprarr, intarr, jdtset, marr, 3, string(1:lenstr), 'vpq_gpr_length', tread, 'DPR')
2613 6959 : if (tread == 1) dtset%vpq_gpr_length = dprarr(1:3)
2614 :
2615 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'vpq_hop_from_filepath',tread,'KEY', key_value=key_value)
2616 6959 : if(tread==1) dtset%vpq_hop_from_filepath = key_value
2617 :
2618 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'vpq_hop_to_filepath',tread,'KEY', key_value=key_value)
2619 6959 : if(tread==1) dtset%vpq_hop_to_filepath = key_value
2620 :
2621 6959 : call intagm(dprarr, intarr, jdtset, marr, 1, string(1:lenstr), 'vpq_efilter', tread, 'ENE')
2622 6959 : if(tread==1) dtset%vpq_efilter = dprarr(1)
2623 :
2624 6959 : call intagm(dprarr,intarr,jdtset,marr,ntypat,string(1:lenstr),'lambsig',tread,'DPR')
2625 7000 : if(tread==1) dtset%lambsig(1:ntypat)=dprarr(1:ntypat)
2626 :
2627 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'nwfshist',tread,'INT')
2628 6959 : if(tread==1) dtset%nwfshist=intarr(1)
2629 :
2630 6959 : call intagm(dprarr, intarr, jdtset, marr, 1, string(1:lenstr), 'nscforder', tread, 'INT')
2631 6959 : if (tread == 1) dtset%nscforder = intarr(1)
2632 :
2633 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'nomegasrd',tread,'INT')
2634 6959 : if(tread==1) dtset%nomegasrd=intarr(1)
2635 :
2636 6959 : call intagm(dprarr,intarr,jdtset,marr,ntypat,string(1:lenstr),'corecs',tread,'DPR')
2637 6959 : if(tread==1)then
2638 0 : dtset%corecs(1:ntypat)=dprarr(1:ntypat)
2639 : end if
2640 :
2641 6959 : call intagm(dprarr,intarr,jdtset,marr,ntypat,string(1:lenstr),'ptcharge',tread,'DPR')
2642 6959 : if(tread==1)then
2643 3 : dtset%ptcharge(1:ntypat)=dprarr(1:ntypat)
2644 : end if
2645 :
2646 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'pulayhiststore',tread,'INT')
2647 6959 : if(tread==1) dtset%pulayhiststore=intarr(1)
2648 :
2649 6959 : call intagm(dprarr,intarr,jdtset,marr,ntypat,string(1:lenstr),'quadmom',tread,'DPR')
2650 6959 : if(tread==1)then
2651 26 : dtset%quadmom(1:ntypat)=dprarr(1:ntypat)
2652 : end if
2653 :
2654 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'paw_add_core',tread,'INT')
2655 6959 : if(tread==1) dtset%paw_add_core=intarr(1)
2656 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'pawcpxocc',tread,'INT')
2657 6959 : if(tread==1) then
2658 40 : dtset%pawcpxocc=intarr(1)
2659 6919 : else if(dtset%nspinor==2.and.(dtset%usepawu/=0.or.(dtset%usedmft>0.and.dtset%usedmft/=10))) then
2660 28 : dtset%pawcpxocc=2
2661 6891 : else if (dtset%pawspnorb>0.and.(dtset%kptopt<=0.or.dtset%kptopt>=3)) then
2662 89 : if (dtset%optdriver/=RUNL_GSTATE.or.dtset%ionmov<6.or.dtset%iscf<10) dtset%pawcpxocc=2
2663 224690 : else if (ANY(ABS(dtset%nucdipmom)>tol8)) then
2664 2 : dtset%pawcpxocc=2
2665 : end if
2666 :
2667 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'pawcross',tread,'INT')
2668 6959 : if(tread==1) dtset%pawcross=intarr(1)
2669 :
2670 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'pawecutdg',tread,'ENE')
2671 6959 : if(tread==1) then
2672 1254 : dtset%pawecutdg=dprarr(1)
2673 5705 : else if (dtset%accuracy==1.or.dtset%accuracy==2) then
2674 0 : dtset%pawecutdg=dtset%ecut
2675 5705 : else if (dtset%accuracy==3.) then
2676 0 : dtset%pawecutdg=1.2_dp*dtset%ecut
2677 5705 : else if (dtset%accuracy==4) then
2678 0 : dtset%pawecutdg=1.5_dp*dtset%ecut
2679 5705 : else if (dtset%accuracy==5.or.dtset%accuracy==6) then
2680 2 : dtset%pawecutdg=two*dtset%ecut
2681 : ! NOT YET ACTIVATED
2682 : ! else if (dtset%accuracy==0.and.usepaw==1.and.dtset%usewvl==0) then
2683 : ! dtset%pawecutdg=1.5_dp*dtset%ecut
2684 : end if
2685 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'pawlcutd',tread,'INT')
2686 6959 : if(tread==1) dtset%pawlcutd=intarr(1)
2687 :
2688 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'pawlmix',tread,'INT')
2689 6959 : if(tread==1) dtset%pawlmix=intarr(1)
2690 :
2691 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'pawmixdg',tread,'INT')
2692 6959 : if(tread==1) then
2693 51 : dtset%pawmixdg=intarr(1)
2694 6908 : else if (dtset%npfft>1.and.usepaw==1) then
2695 0 : dtset%pawmixdg=1
2696 6908 : else if (dtset%usewvl==1.and.usepaw==1) then
2697 0 : dtset%pawmixdg=1
2698 : end if
2699 :
2700 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'pawnhatxc',tread,'INT')
2701 6959 : if(tread==1) dtset%pawnhatxc=intarr(1)
2702 :
2703 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'pawntheta',tread,'INT')
2704 6959 : if(tread==1) dtset%pawntheta=intarr(1)
2705 :
2706 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'pawnphi',tread,'INT')
2707 6959 : if(tread==1) dtset%pawnphi=intarr(1)
2708 :
2709 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'pawnzlm',tread,'INT')
2710 6959 : if(tread==1) dtset%pawnzlm=intarr(1)
2711 :
2712 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'pawoptmix',tread,'INT')
2713 6959 : if(tread==1) then
2714 27 : dtset%pawoptmix=intarr(1)
2715 : else
2716 6932 : if (usepaw==1.and.dtset%iscf<10.and.(dtset%positron==1.or.dtset%positron<0)) dtset%pawoptmix=1
2717 : end if
2718 :
2719 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'pawoptosc',tread,'INT')
2720 6959 : if(tread==1) dtset%pawoptosc=intarr(1)
2721 :
2722 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'pawovlp',tread,'DPR')
2723 6959 : if(tread==1) dtset%pawovlp=dprarr(1)
2724 :
2725 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'pawprtdos',tread,'INT')
2726 6959 : if(tread==1) dtset%pawprtdos=intarr(1)
2727 :
2728 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'pawprtvol',tread,'INT')
2729 6959 : if(tread==1) dtset%pawprtvol=intarr(1)
2730 :
2731 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'pawprtwf',tread,'INT')
2732 6959 : if(tread==1) dtset%pawprtwf=intarr(1)
2733 :
2734 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'pawprt_k',tread,'INT')
2735 6959 : if(tread==1) dtset%pawprt_k=intarr(1)
2736 :
2737 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'pawprt_b',tread,'INT')
2738 6959 : if(tread==1) dtset%pawprt_b=intarr(1)
2739 :
2740 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'pawstgylm',tread,'INT')
2741 6959 : if(tread==1) dtset%pawstgylm=intarr(1)
2742 :
2743 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'pawsushat',tread,'INT')
2744 6959 : if(tread==1) dtset%pawsushat=intarr(1)
2745 :
2746 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'pawusecp',tread,'INT')
2747 6959 : if(tread==1) dtset%pawusecp=intarr(1)
2748 :
2749 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'pawxcdev',tread,'INT')
2750 6959 : if(tread==1) then
2751 58 : dtset%pawxcdev=intarr(1)
2752 6901 : else if (usepaw==1.and.xc_is_mgga) then
2753 36 : dtset%pawxcdev=0
2754 : end if
2755 :
2756 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'spnorbscl',tread,'DPR')
2757 6959 : if(tread==1) dtset%spnorbscl=dprarr(1)
2758 :
2759 6959 : if (dtset%usedmft>0.and.dtset%usedmft/=10) then
2760 43 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'dmft_solv',tread,'INT')
2761 43 : if(tread==1) dtset%dmft_solv=intarr(1)
2762 43 : if (dtset%dmft_solv==6.or.dtset%dmft_solv==7) then ! change some default values for TRIQS
2763 0 : dtset%dmft_dc=0
2764 0 : dtset%dmft_iter=-1
2765 0 : if (dtset%dmft_solv==6) dtset%dmft_triqs_pauli_prob = 1.0_dp
2766 : end if
2767 43 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'dmft_dc',tread,'INT')
2768 43 : if(tread==1) dtset%dmft_dc=intarr(1)
2769 : ! XG20220322 - Should not impose dmft_dc on the flight. Should check in m_chkinp, and possibly stop.
2770 : ! if (dtset%usepawu==14.and.dtset%dmft_dc/=5.and.dtset%dmft_dc/=6) then
2771 : ! write(msg, '(a,a,a)' )&
2772 : ! 'usepawu == 4 and usedmft == 1, dmft_dc should be equal to 5 or 6 ',ch10,&
2773 : ! 'imposing dmft_dc = 5'
2774 : ! ABI_WARNING(msg)
2775 : ! dtset%dmft_dc=5
2776 : ! end if
2777 43 : if (dtset%dmft_dc == 7) then
2778 0 : call intagm(dprarr,intarr,jdtset,marr,natom,string(1:lenstr),'dmft_nominal',tread,'INT')
2779 0 : if(tread==1) dtset%dmft_nominal(:)=intarr(1:natom)
2780 : end if
2781 43 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'dmft_fermi_step',tread,'ENE')
2782 43 : if(tread==1) dtset%dmft_fermi_step=dprarr(1)
2783 43 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'dmft_hybri_limit',tread,'INT')
2784 43 : if(tread==1) dtset%dmft_hybri_limit=intarr(1)
2785 43 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'dmft_iter',tread,'INT')
2786 43 : if(tread==1) dtset%dmft_iter=intarr(1)
2787 43 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'dmft_kspectralfunc',tread,'INT')
2788 43 : if(tread==1) dtset%dmft_kspectralfunc=intarr(1)
2789 43 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'dmft_magnfield',tread,'INT')
2790 43 : if(tread==1) dtset%dmft_magnfield=intarr(1)
2791 43 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'dmft_magnfield_b',tread,'DPR')
2792 43 : if(tread==1) dtset%dmft_magnfield_b=dprarr(1)
2793 43 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'dmft_mxsf',tread,'DPR')
2794 43 : if(tread==1) dtset%dmft_mxsf=dprarr(1)
2795 43 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'dmft_nwli',tread,'INT')
2796 43 : if(tread==1) dtset%dmft_nwli=intarr(1)
2797 43 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'dmft_nwlo',tread,'INT')
2798 43 : if(tread==1) dtset%dmft_nwlo=intarr(1)
2799 43 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'dmft_occnd_imag',tread,'INT')
2800 43 : if(tread==1) dtset%dmft_occnd_imag=intarr(1)
2801 43 : call intagm(dprarr,intarr,jdtset,marr,ntypat,string(1:lenstr),'dmft_orbital',tread,'INT')
2802 43 : if(tread==1) dtset%dmft_orbital(:)=intarr(1:ntypat)
2803 43 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),"dmft_orbital_filepath",tread,'KEY',key_value=key_value)
2804 43 : if (tread==1) dtset%dmft_orbital_filepath=key_value
2805 43 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'dmft_prt_maxent',tread,'INT')
2806 43 : if(tread==1) dtset%dmft_prt_maxent=intarr(1)
2807 43 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'dmft_prtself',tread,'INT')
2808 43 : if(tread==1) dtset%dmft_prtself=intarr(1)
2809 43 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'dmft_prtwan',tread,'INT')
2810 43 : if(tread==1) dtset%dmft_prtwan=intarr(1)
2811 43 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'dmft_read_occnd',tread,'INT')
2812 43 : if(tread==1) dtset%dmft_read_occnd=intarr(1)
2813 43 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'dmft_rslf',tread,'INT')
2814 43 : if(tread==1) dtset%dmft_rslf=intarr(1)
2815 43 : call intagm(dprarr,intarr,jdtset,marr,natom,string(1:lenstr),'dmft_shiftself',tread,'ENE')
2816 43 : if(tread==1) dtset%dmft_shiftself(:)=dprarr(1:natom)
2817 43 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'dmft_t2g',tread,'INT')
2818 43 : if(tread==1) dtset%dmft_t2g=intarr(1)
2819 :
2820 43 : natomcor=0
2821 139 : do iatom=1,dtset%natom
2822 139 : if(dtset%lpawu(dtset%typat(iatom))>0) natomcor=natomcor+1
2823 : enddo
2824 43 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'dmft_full_chipsi',tread,'INT')
2825 43 : if(tread==1) dtset%dmft_full_chipsi=intarr(1)
2826 :
2827 43 : if(natomcor>1.and.dtset%dmft_solv/=6.and.dtset%dmft_solv/=7) dtset%dmft_wanorthnorm=2
2828 43 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'dmft_wanorthnorm',tread,'INT')
2829 43 : if(tread==1) dtset%dmft_wanorthnorm=intarr(1)
2830 43 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'dmft_wanrad',tread,'LEN')
2831 43 : if(tread==1) dtset%dmft_wanrad=dprarr(1)
2832 43 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'dmft_x2my2d',tread,'INT')
2833 43 : if(tread==1) dtset%dmft_x2my2d=intarr(1)
2834 43 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'dmft_yukawa_epsilon',tread,'DPR')
2835 43 : if(tread==1) dtset%dmft_yukawa_epsilon=dprarr(1)
2836 43 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'dmft_yukawa_lambda',tread,'DPR')
2837 43 : if(tread==1) dtset%dmft_yukawa_lambda=dprarr(1)
2838 43 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'dmft_yukawa_param',tread,'INT')
2839 43 : if(tread==1) dtset%dmft_yukawa_param=intarr(1)
2840 43 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'dmft_tolfreq',tread,'DPR')
2841 43 : if(tread==1) dtset%dmft_tolfreq=dprarr(1)
2842 43 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'dmft_tollc',tread,'DPR')
2843 43 : if(tread==1) dtset%dmft_tollc=dprarr(1)
2844 43 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'dmft_charge_prec',tread,'DPR')
2845 43 : if(tread==1) dtset%dmft_charge_prec=dprarr(1)
2846 43 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'dmftbandi',tread,'INT')
2847 43 : if(tread==1) dtset%dmftbandi=intarr(1)
2848 43 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'dmftbandf',tread,'INT')
2849 43 : if(tread==1) dtset%dmftbandf=intarr(1)
2850 : if(((dtset%dmftbandf-dtset%dmftbandi+1)<2*maxval(dtset%lpawu(:))+1.and.&
2851 111 : & (dtset%dmft_t2g==0).and.(dtset%dmft_x2my2d==0)).or.&
2852 : & ((dtset%dmftbandf-dtset%dmftbandi+1)<3.and.dtset%dmft_t2g==1)) then
2853 : write(msg, '(4a,i2,2a)' )&
2854 0 : ' dmftbandf-dmftbandi+1<2*max(lpawu(:))+1',ch10, &
2855 0 : ' Number of bands to construct Wannier functions is not', &
2856 0 : ' sufficient to build Wannier functions for l=',maxval(dtset%lpawu(:)),ch10, &
2857 0 : ' Action: select a correct number of KS bands with dmftbandi and dmftbandf.'
2858 0 : ABI_ERROR(msg)
2859 : end if
2860 :
2861 43 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'dmftcheck',tread,'INT')
2862 43 : if(tread==1) dtset%dmftcheck=intarr(1)
2863 43 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'dmft_entropy',tread,'INT')
2864 43 : if(tread==1) dtset%dmft_entropy=intarr(1)
2865 43 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'dmft_nlambda',tread,'INT')
2866 43 : if(tread==1) dtset%dmft_nlambda=intarr(1)
2867 :
2868 43 : if(dtset%dmft_solv>=5.and.dtset%dmft_solv/=6.and.dtset%dmft_solv/=7) then
2869 :
2870 26 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'dmftqmc_n',tread,'DPR')
2871 26 : if(tread==1) dtset%dmftqmc_n=dprarr(1)
2872 26 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'dmftqmc_l',tread,'INT')
2873 26 : if(tread==1) dtset%dmftqmc_l=intarr(1)
2874 26 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'dmftqmc_seed',tread,'INT')
2875 26 : if(tread==1) dtset%dmftqmc_seed=intarr(1)
2876 26 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'dmftqmc_therm',tread,'INT')
2877 26 : if(tread==1) dtset%dmftqmc_therm=intarr(1)
2878 26 : if(dtset%dmft_solv>=5.and.dtset%dmft_solv<=10) then
2879 26 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'dmftctqmc_check',tread,'INT')
2880 26 : if(tread==1) dtset%dmftctqmc_check =intarr(1)
2881 26 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'dmftctqmc_correl',tread,'INT')
2882 26 : if(tread==1) dtset%dmftctqmc_correl =intarr(1)
2883 26 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'dmftctqmc_gmove',tread,'INT')
2884 26 : if(tread==1) dtset%dmftctqmc_gmove =intarr(1)
2885 26 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'dmftctqmc_grnns',tread,'INT')
2886 26 : if(tread==1) dtset%dmftctqmc_grnns =intarr(1)
2887 26 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'dmftctqmc_localprop',tread,'INT')
2888 26 : if(tread==1) dtset%dmftctqmc_localprop =intarr(1)
2889 26 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'dmftctqmc_meas',tread,'INT')
2890 26 : if(tread==1) dtset%dmftctqmc_meas =intarr(1)
2891 26 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'dmftctqmc_mrka',tread,'INT')
2892 26 : if(tread==1) dtset%dmftctqmc_mrka =intarr(1)
2893 26 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'dmftctqmc_mov',tread,'INT')
2894 26 : if(tread==1) dtset%dmftctqmc_mov =intarr(1)
2895 26 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'dmftctqmc_chains',tread,'INT')
2896 26 : if(tread==1) dtset%dmftctqmc_chains=intarr(1)
2897 26 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'dmftctqmc_order',tread,'INT')
2898 26 : if(tread==1) dtset%dmftctqmc_order =intarr(1)
2899 26 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'dmftctqmc_basis',tread,'INT')
2900 26 : if(tread==1) dtset%dmftctqmc_basis =intarr(1)
2901 : end if
2902 17 : elseif(dtset%dmft_solv>=6.and.dtset%dmft_solv<=7) then
2903 0 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'dmft_triqs_off_diag',tread,'INT')
2904 0 : if(tread==1) dtset%dmft_triqs_off_diag=intarr(1)
2905 0 : if (dtset%dmft_triqs_off_diag==1) then
2906 0 : dtset%dmft_triqs_measure_density_matrix = 0
2907 0 : dtset%dmft_triqs_time_invariance = 0
2908 0 : dtset%dmft_triqs_move_double = 1
2909 : end if
2910 :
2911 0 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'dmft_triqs_basis',tread,'INT')
2912 0 : if(tread==1) dtset%dmft_triqs_basis=intarr(1)
2913 0 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'dmft_triqs_chiloc',tread,'INT')
2914 0 : if(tread==1) dtset%dmft_triqs_chiloc =intarr(1)
2915 0 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'dmft_triqs_chiloc_ins',tread,'INT')
2916 0 : if(tread==1) dtset%dmft_triqs_chiloc_ins =intarr(1)
2917 0 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'dmft_triqs_compute_integral',tread,'INT')
2918 0 : if(tread==1) dtset%dmft_triqs_compute_integral=intarr(1)
2919 0 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'dmft_triqs_det_init_size',tread,'INT')
2920 0 : if(tread==1) dtset%dmft_triqs_det_init_size=intarr(1)
2921 0 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'dmft_triqs_det_n_operations_before_check',tread,'INT')
2922 0 : if(tread==1) dtset%dmft_triqs_det_n_operations_before_check=intarr(1)
2923 0 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'dmft_triqs_det_precision_error',tread,'DPR')
2924 0 : if(tread==1) dtset%dmft_triqs_det_precision_error=dprarr(1)
2925 0 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'dmft_triqs_det_precision_warning',tread,'DPR')
2926 0 : if(tread==1) dtset%dmft_triqs_det_precision_warning=dprarr(1)
2927 0 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'dmft_triqs_det_singular_threshold',tread,'DPR')
2928 0 : if(tread==1) dtset%dmft_triqs_det_singular_threshold=dprarr(1)
2929 0 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'dmft_triqs_dlr_epsilon',tread,'DPR')
2930 0 : if(tread==1) dtset%dmft_triqs_dlr_epsilon=dprarr(1)
2931 0 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'dmft_triqs_dlr_wmax',tread,'ENE')
2932 0 : if(tread==1) dtset%dmft_triqs_dlr_wmax=dprarr(1)
2933 0 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'dmft_triqs_entropy',tread,'INT')
2934 0 : if(tread==1) dtset%dmft_triqs_entropy=intarr(1)
2935 0 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'dmft_triqs_gaussorder',tread,'INT')
2936 0 : if(tread==1) dtset%dmft_triqs_gaussorder=intarr(1)
2937 0 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'dmft_triqs_imag_threshold',tread,'DPR')
2938 0 : if(tread==1) dtset%dmft_triqs_imag_threshold=dprarr(1)
2939 0 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'dmft_triqs_length_cycle',tread,'INT')
2940 0 : if(tread==1) dtset%dmft_triqs_length_cycle=intarr(1)
2941 0 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'dmft_triqs_loc_n_min',tread,'INT')
2942 0 : if(tread==1) dtset%dmft_triqs_loc_n_min=intarr(1)
2943 0 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'dmft_triqs_loc_n_max',tread,'INT')
2944 0 : if(tread==1) dtset%dmft_triqs_loc_n_max=intarr(1)
2945 0 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'dmft_triqs_measure_density_matrix',tread,'INT')
2946 0 : if(tread==1) dtset%dmft_triqs_measure_density_matrix=intarr(1)
2947 0 : if(dtset%dmft_triqs_measure_density_matrix==0) then
2948 0 : dtset%dmft_triqs_time_invariance=0
2949 0 : dtset%dmft_triqs_use_norm_as_weight=0
2950 : end if
2951 0 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'dmft_triqs_measure_g_l',tread,'INT')
2952 0 : if(tread==1) dtset%dmft_triqs_measure_g_l=intarr(1)
2953 0 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'dmft_triqs_move_double',tread,'INT')
2954 0 : if(tread==1) dtset%dmft_triqs_move_double=intarr(1)
2955 0 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'dmft_triqs_move_shift',tread,'INT')
2956 0 : if(tread==1) dtset%dmft_triqs_move_shift=intarr(1)
2957 0 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'dmft_triqs_n_cycles',tread,'INT')
2958 0 : if(tread==1) dtset%dmft_triqs_n_cycles=intarr(1)
2959 0 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'dmft_triqs_n_iw',tread,'INT')
2960 0 : if(tread==1) dtset%dmft_triqs_n_iw=intarr(1)
2961 0 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'dmft_triqs_n_l',tread,'INT')
2962 0 : if(tread==1) dtset%dmft_triqs_n_l=intarr(1)
2963 0 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'dmft_triqs_n_tau',tread,'INT')
2964 0 : if(tread==1) dtset%dmft_triqs_n_tau=intarr(1)
2965 0 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'dmft_triqs_n_warmup_cycles_init',tread,'INT')
2966 0 : if(tread==1) dtset%dmft_triqs_n_warmup_cycles_init=intarr(1)
2967 0 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'dmft_triqs_n_warmup_cycles_restart',tread,'INT')
2968 0 : if(tread==1) dtset%dmft_triqs_n_warmup_cycles_restart=intarr(1)
2969 0 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'dmft_triqs_nsubdivisions',tread,'INT')
2970 0 : if(tread==1) dtset%dmft_triqs_nsubdivisions=intarr(1)
2971 0 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'dmft_triqs_pauli_prob',tread,'DPR')
2972 0 : if(tread==1) dtset%dmft_triqs_pauli_prob=dprarr(1)
2973 0 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'dmft_triqs_prt_entropy',tread,'INT')
2974 0 : if(tread==1) dtset%dmft_triqs_prt_entropy=intarr(1)
2975 0 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'dmft_triqs_random_seed_a',tread,'INT')
2976 0 : if(tread==1) dtset%dmft_triqs_random_seed_a=intarr(1)
2977 0 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'dmft_triqs_random_seed_b',tread,'INT')
2978 0 : if(tread==1) dtset%dmft_triqs_random_seed_b=intarr(1)
2979 0 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'dmft_triqs_read_ctqmcdata',tread,'INT')
2980 0 : if(tread==1) dtset%dmft_triqs_read_ctqmcdata=intarr(1)
2981 0 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'dmft_triqs_shift_mu',tread,'ENE')
2982 0 : if(tread==1) dtset%dmft_triqs_shift_mu=dprarr(1)
2983 0 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'dmft_triqs_time_invariance',tread,'INT')
2984 0 : if(tread==1) dtset%dmft_triqs_time_invariance=intarr(1)
2985 0 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'dmft_triqs_tol_block',tread,'DPR')
2986 0 : if(tread==1) dtset%dmft_triqs_tol_block=dprarr(1)
2987 0 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'dmft_triqs_use_norm_as_weight',tread,'INT')
2988 0 : if(tread==1) dtset%dmft_triqs_use_norm_as_weight=intarr(1)
2989 : end if
2990 6916 : elseif (dtset%usedmft==10) then
2991 0 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'dmftbandi',tread,'INT')
2992 0 : if(tread==1) dtset%dmftbandi=intarr(1)
2993 0 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'dmftbandf',tread,'INT')
2994 0 : if(tread==1) dtset%dmftbandf=intarr(1)
2995 : end if
2996 :
2997 6959 : if (dtset%usepawu/=0.or.(dtset%usedmft>0.and.dtset%usedmft/=10)) then
2998 153 : call intagm(dprarr,intarr,jdtset,marr,ntypat,string(1:lenstr),'f4of2_sla',tread,'ENE')
2999 155 : if(tread==1) dtset%f4of2_sla(1:ntypat)=dprarr(1:ntypat)
3000 153 : call intagm(dprarr,intarr,jdtset,marr,ntypat,string(1:lenstr),'f6of2_sla',tread,'ENE')
3001 155 : if(tread==1) dtset%f6of2_sla(1:ntypat)=dprarr(1:ntypat)
3002 : end if
3003 6959 : if (dtset%usepawu>0.or.(dtset%usedmft>0.and.dtset%usedmft/=10)) then
3004 142 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'dmatpuopt',tread,'INT')
3005 142 : if(tread==1) dtset%dmatpuopt=intarr(1)
3006 142 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'dmatudiag',tread,'INT')
3007 142 : if(tread==1) dtset%dmatudiag=intarr(1)
3008 : end if
3009 :
3010 6959 : if (dtset%macro_uj>0) then
3011 160 : dtset%pawujat=minval(pack((/ (ii,ii=1,dtset%natom) /) ,dtset%lpawu(dtset%typat(:))>0))
3012 10 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'pawujat',tread,'INT')
3013 10 : if(tread==1) dtset%pawujat=intarr(1)
3014 :
3015 10 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'pawujrad',tread,'LEN')
3016 10 : if(tread==1) dtset%pawujrad=dprarr(1)
3017 :
3018 10 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'pawujv',tread,'ENE')
3019 10 : if(tread==1) dtset%pawujv=dprarr(1)
3020 : end if
3021 :
3022 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'pawfatbnd',tread,'INT')
3023 6959 : if(tread==1) dtset%pawfatbnd=intarr(1)
3024 :
3025 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'bxctmindg',tread,'DPR')
3026 6959 : if(tread==1) then
3027 1 : dtset%bxctmindg=dprarr(1)
3028 6958 : else if(usepaw==1.and.dtset%accuracy==0)then
3029 1171 : dtset%bxctmindg=dtset%boxcutmin
3030 : end if
3031 :
3032 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'usexcnhat',tread,'INT')
3033 6959 : if(tread==1) dtset%usexcnhat_orig=intarr(1)
3034 :
3035 : ! gemm_nonlop (must read it before useylm)
3036 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'use_gemm_nonlop',tread,'INT')
3037 6959 : if(tread==1) dtset%use_gemm_nonlop=intarr(1)
3038 :
3039 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'chebfi_oracle',tread,'INT')
3040 6959 : if(tread==1) dtset%chebfi_oracle=intarr(1)
3041 :
3042 6959 : if (dtset%chebfi_oracle==2) then
3043 24 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'oracle_factor',tread,'DPR')
3044 24 : if(tread==1) dtset%oracle_factor = dprarr(1)
3045 : end if
3046 :
3047 6959 : if (dtset%chebfi_oracle>0.and.dtset%nbdbuf==-101) then
3048 14 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'oracle_min_occ',tread,'DPR')
3049 14 : if(tread==1) dtset%oracle_min_occ = dprarr(1)
3050 : end if
3051 :
3052 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'cprj_in_memory',tread,'INT')
3053 6959 : if(tread==1) then
3054 319 : dtset%cprj_in_memory=intarr(1)
3055 6640 : else if (dtset%wfoptalg==111.and.dtset%gpu_option==ABI_GPU_DISABLED) then
3056 1 : dtset%cprj_in_memory=1 ! cprj_in_memory set to 1 by default if chebfi2 and CPU
3057 : end if
3058 6959 : if (dtset%cprj_in_memory/=0.and.dtset%optdriver/=RUNL_GSTATE) then
3059 0 : dtset%cprj_in_memory=0
3060 : write(msg,'(a)') 'cprj_in_memory/=0 is implemented only for ground state (optdriver=0).&
3061 0 : & cprj_in_memory is set to 0 for this dataset.'
3062 0 : ABI_WARNING(msg)
3063 : end if
3064 :
3065 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'cprj_update_lvl',tread,'INT')
3066 6959 : if(tread==1) dtset%cprj_update_lvl=intarr(1)
3067 :
3068 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'xg_nonlop_option',tread,'INT')
3069 6959 : if(tread==1) dtset%xg_nonlop_option=intarr(1)
3070 :
3071 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'useylm',tread,'INT')
3072 6959 : if(tread==1) dtset%useylm=intarr(1)
3073 :
3074 : ! Here we set useylm automatically to 1
3075 6959 : if (dtset%use_gemm_nonlop == 1) dtset%useylm = 1
3076 6959 : if (usepaw==1) dtset%useylm=1
3077 6959 : if (usepaw==1 .and. dtset%usewvl==1) dtset%useylm=0
3078 6959 : if (dtset%efmas==1 .or. dtset%rf2_dkdk/=0 .or. dtset%rf2_dkde/=0) dtset%useylm=1
3079 6959 : if (dtset%gpu_option /= ABI_GPU_DISABLED .and. dtset%optdriver /= RUNL_GWR) dtset%useylm=1
3080 6959 : if(dtset%tfkinfunc==2 .and. dtset%usewvl==0 ) then
3081 6 : dtset%useylm=1
3082 6 : dtset%userec=1
3083 : end if
3084 6959 : if (dtset%cprj_in_memory/=0) dtset%useylm=1
3085 :
3086 6959 : ionmov=dtset%ionmov ; densfor_pred=dtset%densfor_pred ; iscf=dtset%iscf ; nqpt=dtset%nqpt
3087 6959 : kptopt=dtset%kptopt; nberry=dtset%nberry ; berryopt=dtset%berryopt
3088 :
3089 : ! Dielectric real(dp) input variables
3090 : ! Reading of diemix/diemixmag must be inserted after iprcel
3091 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'diecut',tread,'ENE')
3092 6959 : if(tread==1) dtset%diecut=dprarr(1)
3093 : ! Special treatment if iscf==-1
3094 6959 : if(iscf==-1) dtset%diecut=four*dtset%ecut
3095 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'dielng',tread,'LEN')
3096 6959 : if(tread==1) dtset%dielng=dprarr(1)
3097 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'diemac',tread,'DPR')
3098 6959 : if(tread==1) dtset%diemac=dprarr(1)
3099 :
3100 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'diemix',tread,'DPR')
3101 6959 : if(tread==1) then
3102 916 : dtset%diemix=dprarr(1)
3103 : else
3104 6043 : if (mod(dtset%iprcel,100)>19) dtset%diemix=one
3105 : end if
3106 :
3107 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'diemixmag',tread,'DPR')
3108 6959 : if(tread==1) then
3109 20 : dtset%diemixmag=dprarr(1)
3110 : else
3111 6939 : if (dtset%iscf<10.or.dtset%nspden==1.or.dtset%iprcel==0.or.(dtset%iprcel>70.and.dtset%iprcel<80)) then
3112 6937 : dtset%diemixmag=dtset%diemix
3113 : else
3114 2 : dtset%diemixmag=-dtset%diemix
3115 : end if
3116 : end if
3117 :
3118 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'diegap',tread,'ENE')
3119 6959 : if(tread==1) dtset%diegap=dprarr(1)
3120 :
3121 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'dielam',tread,'DPR')
3122 6959 : if(tread==1) dtset%dielam=dprarr(1)
3123 :
3124 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'maxestep',tread,'DPR')
3125 6959 : if(tread==1) dtset%maxestep=dprarr(1)
3126 :
3127 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'td_maxene',tread,'DPR')
3128 6959 : if(tread==1) dtset%td_maxene=dprarr(1)
3129 :
3130 6959 : if((iscf==5.or.iscf==6) .and. ionmov==4 .and. densfor_pred/=3 )then
3131 1 : densfor_pred=3
3132 1 : dtset%densfor_pred=densfor_pred
3133 : write(msg, '(3a)' )&
3134 1 : 'When ionmov is [4, 5, 6], densfor_pred must be 3.',ch10,&
3135 2 : 'Set densfor_pred to 3.'
3136 1 : ABI_COMMENT(msg)
3137 : end if
3138 :
3139 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'mffmem',tread,'INT')
3140 6959 : if(tread==1) dtset%mffmem=intarr(1)
3141 :
3142 : ! Set default values of 0 for occupation numbers and k pt wts
3143 6959 : bantot = 0
3144 : ! nkpt and nband must be defined to execute following loop
3145 6959 : if ( tnband == 1 ) then
3146 115327 : do ikpt=1,nkpt*nsppol
3147 982795 : do ii=1,dtset%nband(ikpt)
3148 867468 : bantot=bantot+1
3149 1850342 : dtset%occ_orig(bantot,:)=zero
3150 : end do
3151 : end do
3152 : end if
3153 :
3154 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'nloc_alg',tread,'INT')
3155 6959 : if(tread==1) dtset%nloalg(1)=intarr(1)
3156 :
3157 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'nloc_mem',tread,'INT')
3158 6959 : if(tread==1) then
3159 4 : dtset%nloalg(2)=1 ; if(intarr(1)<0)dtset%nloalg(2)=-1
3160 4 : dtset%nloalg(3)=abs(intarr(1))-1
3161 : end if
3162 :
3163 : ! LOOP variables
3164 :
3165 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'mdeg_filter',tread_alt,'INT')
3166 6959 : if(tread_alt==1) dtset%mdeg_filter=intarr(1)
3167 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'nline',tread,'INT')
3168 6959 : if (tread==1) dtset%nline=intarr(1)
3169 6959 : if (tread_alt/=1.and.tread==1) dtset%mdeg_filter = dtset%nline
3170 6959 : if (mod(dtset%wfoptalg,10) == 1) then
3171 : ! For Chebyshev filtering algo, nline is the degree of the Chebyshev polynomial (but is obsolete)
3172 199 : if (tread_alt==1.and.tread/=1) dtset%nline = dtset%mdeg_filter
3173 : end if
3174 :
3175 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'nslice',tread,'INT')
3176 6959 : if(tread==1) dtset%nslice=intarr(1)
3177 :
3178 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'nblock_lobpcg',tread,'INT')
3179 6959 : if(tread==1) dtset%nblock_lobpcg=intarr(1)
3180 :
3181 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'nnsclo',tread,'INT')
3182 6959 : if(tread==1) dtset%nnsclo=intarr(1)
3183 :
3184 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'nnsclohf',tread,'INT')
3185 6959 : if(tread==1) dtset%nnsclohf=intarr(1)
3186 :
3187 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'nstep',tread,'INT')
3188 6959 : if(tread==1) dtset%nstep=intarr(1)
3189 :
3190 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'nstep_mixed',tread,'INT')
3191 6959 : if(tread==1) dtset%nstep_mixed=intarr(1)
3192 :
3193 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'ntime',tread,'INT')
3194 6959 : if(tread==1) dtset%ntime=intarr(1)
3195 :
3196 6959 : if (tread == 0) then
3197 : ! if ntime is not given but ionmov > 0 and imgmv is != 0, use a reasonable number of iterations!
3198 6449 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'ionmov',tread,'INT')
3199 6449 : if (tread == 1 .and. intarr(1) /= 0 .and. dtset%imgmov == 0) then
3200 0 : dtset%ntime = 1000
3201 0 : ABI_COMMENT("Found ionmov /= 0 without ntime in the input. ntime has been set automatically to 1000")
3202 : end if
3203 : end if
3204 :
3205 6959 : if (ionmov == 28) then
3206 : ! i-pi driver mode: check whether initial geometry from server agrees with input file")
3207 : !dtset%ntime = 10000
3208 0 : image = 1
3209 0 : call ipi_check_initial_consistency(natom, dtset%rprimd_orig(:,:,image), dtset%xred_orig(:,:,image), ierr)
3210 0 : ABI_CHECK(ierr == 0, "Initial structure sent by i-pi server does not match the one read from file! See messages above")
3211 : end if
3212 :
3213 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'nctime',tread,'INT')
3214 6959 : if(tread==1) dtset%nctime=intarr(1)
3215 :
3216 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'nucefg',tread,'INT')
3217 6959 : if(tread==1) dtset%nucefg=intarr(1)
3218 :
3219 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'nucfc',tread,'INT')
3220 6959 : if(tread==1) dtset%nucfc=intarr(1)
3221 :
3222 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'orbmag',tread,'INT')
3223 6959 : if(tread==1) dtset%orbmag=intarr(1)
3224 :
3225 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'prt_lorbmag',tread,'INT')
3226 6959 : if(tread==1) dtset%prt_lorbmag=intarr(1)
3227 :
3228 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'ortalg',tread,'INT')
3229 6959 : if(tread==1) then
3230 17 : dtset%ortalg=intarr(1)
3231 6942 : else if (dtset%wfoptalg>=10 .and. dtset%ortalg>0) then
3232 181 : dtset%ortalg=-dtset%ortalg
3233 : end if
3234 :
3235 : ! Print variables
3236 6959 : call intagm(dprarr,intarr,jdtset,marr,natom,string(1:lenstr),'prtatlist',tread,'INT')
3237 6959 : if(tread==1) then
3238 102 : dtset%prtatlist=intarr(1:natom)
3239 3 : call sort_int(natom,dtset%prtatlist,intarr)
3240 : end if
3241 :
3242 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'prtbbb',tread,'INT')
3243 6959 : if(tread==1) dtset%prtbbb=intarr(1)
3244 :
3245 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'prtbltztrp',tread,'INT')
3246 6959 : if(tread==1) dtset%prtbltztrp=intarr(1)
3247 :
3248 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'prtcif',tread,'INT')
3249 6959 : if(tread==1) dtset%prtcif=intarr(1)
3250 :
3251 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'prtcurrent',tread,'INT')
3252 6959 : if(tread==1) dtset%prtcurrent=intarr(1)
3253 :
3254 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'prtden',tread,'INT')
3255 6959 : if(tread==1) dtset%prtden=intarr(1)
3256 :
3257 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'prtdipole',tread,'INT')
3258 6959 : if(tread==1) dtset%prtdipole=intarr(1)
3259 :
3260 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'prtevk',tread,'INT')
3261 6959 : if(tread==1) dtset%prtevk=intarr(1)
3262 :
3263 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'prtdos',tread,'INT')
3264 6959 : if(tread==1) dtset%prtdos=intarr(1)
3265 :
3266 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'prtdosm',tread,'INT')
3267 6959 : if(tread==1) dtset%prtdosm=intarr(1)
3268 :
3269 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'prtebands',tread,'INT')
3270 6959 : if(tread==1) dtset%prtebands=intarr(1)
3271 :
3272 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'prtefmas',tread,'INT')
3273 6959 : if(tread==1) dtset%prtefmas=intarr(1)
3274 :
3275 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'prteig',tread,'INT')
3276 6959 : if(tread==1) dtset%prteig=intarr(1)
3277 :
3278 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'prtelf',tread,'INT')
3279 6959 : if(tread==1) dtset%prtelf=intarr(1)
3280 :
3281 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'prteliash',tread,'INT')
3282 6959 : if(tread==1) dtset%prteliash=intarr(1)
3283 :
3284 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'prtfull1wf',tread,'INT')
3285 6959 : if(tread==1) dtset%prtfull1wf=intarr(1)
3286 :
3287 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'prtfsurf',tread,'INT')
3288 6959 : if(tread==1) dtset%prtfsurf=intarr(1)
3289 :
3290 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'prtgsr',tread,'INT')
3291 6959 : if(tread==1) dtset%prtgsr=intarr(1)
3292 :
3293 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'prtgden',tread,'INT')
3294 6959 : if(tread==1) dtset%prtgden=intarr(1)
3295 :
3296 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'prtgeo',tread,'INT')
3297 6959 : if(tread==1) dtset%prtgeo=intarr(1)
3298 :
3299 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'prtgkk',tread,'INT')
3300 6959 : if(tread==1) dtset%prtgkk=intarr(1)
3301 :
3302 : ! Read usekden and set prtkden to 1 by default.
3303 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'usekden',tread,'INT')
3304 6959 : if(tread==1) then
3305 44 : dtset%usekden=intarr(1)
3306 : else
3307 13798 : dtset%usekden=merge(1,0,xc_need_kden)
3308 : end if
3309 6959 : if (dtset%usekden == 1 .and. dtset%nimage == 1) dtset%prtkden = 1
3310 :
3311 : ! Some variables need usekden before being red
3312 6959 : if (dtset%usekden==1) then
3313 76 : dtset%getkden=dtset%getden
3314 76 : dtset%irdkden=dtset%irdden
3315 76 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'getkden',tread,'INT')
3316 76 : if(tread==1) dtset%getkden=intarr(1)
3317 76 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'irdkden',tread,'INT')
3318 76 : if(tread==1) dtset%irdkden=intarr(1)
3319 : end if
3320 :
3321 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'prtkden',tread,'INT')
3322 6959 : if(tread==1) dtset%prtkden=intarr(1)
3323 :
3324 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'prtlden',tread,'INT')
3325 6959 : if(tread==1) dtset%prtlden=intarr(1)
3326 :
3327 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'prtnabla',tread,'INT')
3328 6959 : if(tread==1) dtset%prtnabla=intarr(1)
3329 :
3330 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'prtnest',tread,'INT')
3331 6959 : if(tread==1) dtset%prtnest=intarr(1)
3332 :
3333 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'prtocc',tread,'INT')
3334 6959 : if(tread==1) dtset%prtocc=intarr(1)
3335 :
3336 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'prtphbands',tread,'INT')
3337 6959 : if(tread==1) dtset%prtphbands=intarr(1)
3338 :
3339 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'prtphdos',tread,'INT')
3340 6959 : if(tread==1) dtset%prtphdos=intarr(1)
3341 :
3342 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'prtphsurf',tread,'INT')
3343 6959 : if(tread==1) dtset%prtphsurf=intarr(1)
3344 :
3345 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'prtposcar',tread,'INT')
3346 6959 : if(tread==1) dtset%prtposcar=intarr(1)
3347 :
3348 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'prtprocar',tread,'INT')
3349 6959 : if(tread==1) dtset%prtprocar=intarr(1)
3350 :
3351 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'prtpot',tread,'INT')
3352 6959 : if (dtset%optdriver == RUNL_RESPFN) dtset%prtpot = 1
3353 6959 : if(tread==1) dtset%prtpot=intarr(1)
3354 :
3355 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'prtpsps',tread,'INT')
3356 6959 : if(tread==1) dtset%prtpsps=intarr(1)
3357 :
3358 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'prtspcur',tread,'INT')
3359 6959 : if(tread==1) dtset%prtspcur=intarr(1)
3360 :
3361 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'prtsuscep',tread,'INT')
3362 6959 : if(tread==1) dtset%prtsuscep=intarr(1)
3363 :
3364 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'prtstm',tread,'INT')
3365 6959 : if(tread==1) dtset%prtstm=intarr(1)
3366 :
3367 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'prt1dm',tread,'INT')
3368 6959 : if(tread==1) dtset%prt1dm=intarr(1)
3369 :
3370 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'prtvclmb',tread,'INT')
3371 6959 : if(tread==1) dtset%prtvclmb=intarr(1)
3372 :
3373 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'prtvdw',tread,'INT')
3374 6959 : if(tread==1) dtset%prtvdw=intarr(1)
3375 :
3376 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'prtvha',tread,'INT')
3377 6959 : if(tread==1) dtset%prtvha=intarr(1)
3378 :
3379 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'prtvhxc',tread,'INT')
3380 6959 : if(tread==1) dtset%prtvhxc=intarr(1)
3381 :
3382 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'prtkbff',tread,'INT')
3383 6959 : if(tread==1) dtset%prtkbff=intarr(1)
3384 :
3385 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'prtvol',tread,'INT')
3386 6959 : if(tread==1) dtset%prtvol=intarr(1)
3387 :
3388 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'prtvolimg',tread,'INT')
3389 6959 : if(tread==1) dtset%prtvolimg=intarr(1)
3390 :
3391 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'prtvpsp',tread,'INT')
3392 6959 : if(tread==1) dtset%prtvpsp=intarr(1)
3393 :
3394 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'prtvxc',tread,'INT')
3395 6959 : if(tread==1) dtset%prtvxc=intarr(1)
3396 :
3397 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'prtwant',tread,'INT')
3398 6959 : if(tread==1) dtset%prtwant=intarr(1)
3399 :
3400 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'prtwf',tread,'INT')
3401 6959 : if(tread==1) then
3402 1102 : dtset%prtwf=intarr(1)
3403 5857 : else if (dtset%tfkinfunc==2)then
3404 6 : dtset%prtwf=0
3405 : endif
3406 :
3407 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'prtwf_full',tread,'INT')
3408 6959 : if (tread==1) dtset%prtwf_full=intarr(1)
3409 :
3410 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'prtxml',tread,'INT')
3411 6959 : if(tread==1) dtset%prtxml=intarr(1)
3412 :
3413 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'ratsph_extra',tread,'DPR')
3414 6959 : if(tread==1) dtset%ratsph_extra=dprarr(1)
3415 :
3416 6959 : call intagm(dprarr,intarr,jdtset,marr,3,string(1:lenstr),'qprtrb',tread,'INT')
3417 6983 : if(tread==1) dtset%qprtrb(:)=intarr(1:3)
3418 :
3419 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'strprecon',tread,'DPR')
3420 6959 : if(tread==1) dtset%strprecon=dprarr(1)
3421 :
3422 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'tim1rev',tread,'INT')
3423 6959 : if (tread==1) dtset%tim1rev=intarr(1)
3424 :
3425 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'xc_denpos',tread,'DPR')
3426 6959 : if(tread==1) dtset%xc_denpos=dprarr(1)
3427 :
3428 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'xc_taupos',tread,'DPR')
3429 6959 : if(tread==1) then
3430 1 : dtset%xc_taupos=dprarr(1)
3431 : else
3432 6958 : dtset%xc_taupos=dtset%xc_denpos
3433 : end if
3434 :
3435 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'xc_tb09_c',tread,'DPR')
3436 6959 : if(tread==1) dtset%xc_tb09_c=dprarr(1)
3437 :
3438 6959 : call intagm(dprarr,intarr,jdtset,marr,3*dtset%natsph_extra,string(1:lenstr),'xredsph_extra',tread,'DPR')
3439 7010 : if(tread==1) dtset%xredsph_extra=reshape(dprarr(1:3*dtset%natsph_extra), (/3,dtset%natsph_extra/))
3440 :
3441 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'wfinit',tread,'INT')
3442 6959 : if(tread==1) dtset%wfinit=intarr(1)
3443 :
3444 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'wfmix',tread,'DPR')
3445 6959 : if(tread==1) dtset%wfmix=dprarr(1)
3446 :
3447 : ! WVL - Wavelets related values
3448 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'wvl_hgrid',tread,'DPR')
3449 6959 : if(tread==1) dtset%wvl_hgrid=dprarr(1)
3450 :
3451 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'wvl_crmult',tread,'DPR')
3452 6959 : if(tread==1) dtset%wvl_crmult=dprarr(1)
3453 :
3454 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'wvl_frmult',tread,'DPR')
3455 6959 : if(tread==1) dtset%wvl_frmult=dprarr(1)
3456 :
3457 6959 : call intagm(dprarr,intarr,jdtset,marr,2,string(1:lenstr),'wvl_ngauss',tread,'INT')
3458 6959 : if(tread==1) dtset%wvl_ngauss(1:2)=intarr(1:2)
3459 :
3460 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'wvl_nprccg',tread,'INT')
3461 6959 : if(tread==1) dtset%wvl_nprccg=intarr(1)
3462 :
3463 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'tl_nprccg',tread,'INT')
3464 6959 : if(tread==1) dtset%tl_nprccg=intarr(1)
3465 :
3466 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'tl_radius',tread,'DPR')
3467 6959 : if(tread==1) dtset%tl_radius=dprarr(1)
3468 :
3469 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'eph_fix_korq',tread,'KEY', key_value=key_value)
3470 6959 : if(tread==1) dtset%eph_fix_korq = key_value(1:1)
3471 :
3472 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'cwfs_wouth',tread,'INT')
3473 6959 : if(tread==1) dtset%cwfs_wouth = intarr(1)
3474 :
3475 : ! RCPAW variables
3476 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'use_rcpaw',tread,'INT')
3477 6959 : if(tread==1) dtset%use_rcpaw = intarr(1)
3478 :
3479 6959 : if(dtset%use_rcpaw==1) then
3480 3 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'rcpaw_frocc',tread,'INT')
3481 3 : if(tread==1) dtset%rcpaw_frocc = intarr(1)
3482 :
3483 3 : call intagm(dprarr,intarr,jdtset,marr,2,string(1:lenstr),'rcpaw_updatepaw',tread,'INT')
3484 3 : if(tread==1) dtset%rcpaw_updatepaw(1:2) = intarr(1:2)
3485 :
3486 3 : dtset%rcpaw_updatetnc=dtset%nstep
3487 3 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'rcpaw_updatetnc',tread,'INT')
3488 3 : if(tread==1) dtset%rcpaw_updatetnc = intarr(1)
3489 :
3490 3 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'rcpaw_tolnc',tread,'DPR')
3491 3 : if(tread==1) dtset%rcpaw_tolnc = dprarr(1)
3492 :
3493 3 : call intagm(dprarr,intarr,jdtset,marr,ntypat,string(1:lenstr),'rcpaw_rctypat',tread,'INT')
3494 3 : if(tread==1) dtset%rcpaw_rctypat(1:ntypat) = intarr(1:ntypat)
3495 :
3496 3 : call intagm(dprarr,intarr,jdtset,marr,ntypat,string(1:lenstr),'rcpaw_sc',tread,'DPR')
3497 3 : if(tread==1) dtset%rcpaw_sc(1:ntypat) = dprarr(1:ntypat)
3498 :
3499 3 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'rcpaw_elin',tread,'INT')
3500 3 : if(tread==1) dtset%rcpaw_elin = intarr(1)
3501 :
3502 3 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'rcpaw_prtpaw',tread,'INT')
3503 3 : if(tread==1) dtset%rcpaw_prtpaw = intarr(1)
3504 :
3505 3 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'rcpaw_tpaw',tread,'INT')
3506 3 : if(tread==1) dtset%rcpaw_tpaw = intarr(1)
3507 :
3508 3 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'rcpaw_vhtnzc',tread,'INT')
3509 3 : if(tread==1) dtset%rcpaw_vhtnzc = intarr(1)
3510 : endif
3511 :
3512 : ! Print variables
3513 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'write_files',tread,'KEY', key_value=key_value)
3514 6959 : if(tread==1) dtset%write_files = key_value
3515 6959 : if(dtset%write_files=='default') then
3516 : !!!EMPTY ON PURPOSE
3517 67 : else if(dtset%write_files=='all') then
3518 0 : dtset%ncout = 1 !Already the default but good to keep track
3519 0 : dtset%prtddb = 1
3520 0 : dtset%prtden = 1
3521 : !dtset%prtdos = 1
3522 0 : dtset%prtebands = 1 !DEFAULT in all set to xgr
3523 0 : dtset%prteig = 1
3524 0 : dtset%prtelf = 1 ! TO BE CHECKED FOR CONSISTENCY
3525 0 : dtset%prtevk = 1
3526 : #ifndef HAVE_NETCDF_MPI
3527 : if (dtset%paral_rf==1) dtset%prtevk = 0
3528 : #endif
3529 : !dtset%prtfsurf = 1 ! TO BE CHECKED FOR CONSISTENCY
3530 : !dtset%prtgden = 1 ! TO BE CHECKED FOR CONSISTENCY
3531 0 : dtset%prtgeo = 1
3532 0 : dtset%prtgkk = 1
3533 0 : dtset%prtgsr = 1
3534 0 : dtset%prthist = 1
3535 0 : dtset%prtkbff = 1
3536 : !dtset%prtkden = 1 ! TO BE CHECKED FOR CONSISTENCY
3537 0 : dtset%prtlden = 1 ! TO BE CHECKED FOR CONSISTENCY
3538 0 : dtset%prtpot = 1
3539 : !dtset%prtpsps = 1 ! TO BE CHECKED FOR CONSISTENCY
3540 : !dtset%prtstm = 1 ! TO BE CHECKED FOR CONSISTENCY
3541 0 : dtset%prtsuscep = 1 ! TO BE CHECKED FOR CONSISTENCY
3542 0 : dtset%prtvclmb = 2 ! NC default
3543 0 : dtset%prtvha = 1
3544 0 : dtset%prtvhxc = 1
3545 : dtset%prtvhxc = 1
3546 0 : dtset%prtvpsp = 1 ! TO BE CHECKED FOR CONSISTENCY
3547 0 : dtset%prtvxc = 1
3548 : !dtset%prtwant = 1 ! TO BE CHECKED FOR CONSISTENCY
3549 0 : dtset%prtwf = 1
3550 0 : dtset%prtxml = 1
3551 67 : else if(dtset%write_files=='none') then
3552 29 : dtset%ncout = 0
3553 29 : dtset%prtddb = 0
3554 29 : dtset%prtden = 0
3555 29 : dtset%prtdos = 0
3556 29 : dtset%prtebands = 0
3557 29 : dtset%prteig = 0
3558 29 : dtset%prtelf = 0
3559 29 : dtset%prtevk = 0
3560 29 : dtset%prtfsurf = 0
3561 29 : dtset%prtgden = 0
3562 29 : dtset%prtgeo = 0
3563 29 : dtset%prtgkk = 0
3564 29 : dtset%prtgsr = 0
3565 29 : dtset%prthist = 0
3566 29 : dtset%prtkbff = 0
3567 29 : dtset%prtkden = 0
3568 29 : dtset%prtlden = 0
3569 29 : dtset%prtpot = 0
3570 29 : dtset%prtpsps = 0
3571 29 : dtset%prtstm = 0
3572 29 : dtset%prtsuscep = 0
3573 29 : dtset%prtvclmb = 0
3574 29 : dtset%prtvha = 0
3575 29 : dtset%prtvhxc = 0
3576 : dtset%prtvhxc = 0
3577 29 : dtset%prtvpsp = 0
3578 29 : dtset%prtvxc = 0
3579 29 : dtset%prtwant = 0
3580 29 : dtset%prtwf = 0
3581 29 : dtset%prtxml = 0
3582 : !!!PLEASE ADD IN ALPHABETICAL ORDER THE FUTURE OPTIONS BELOW!!!
3583 : else if (dtset%write_files.ne.'none' .or. dtset%write_files.ne.'all' .or. dtset%write_files.ne.'default' ) then
3584 38 : if (INDEX(dtset%write_files,'ddb') .gt. 0) then
3585 1 : dtset%prtddb = 1
3586 : else
3587 37 : dtset%prtddb = 0
3588 : end if
3589 38 : if (INDEX(dtset%write_files,'den_1') .gt. 0) then
3590 1 : dtset%prtden = 1
3591 37 : else if (INDEX(dtset%write_files,'den_2') .gt. 0) then
3592 0 : dtset%prtden = 2
3593 37 : else if (INDEX(dtset%write_files,'den_3') .gt. 0) then
3594 0 : dtset%prtden = 3
3595 37 : else if (INDEX(dtset%write_files,'den_4') .gt. 0) then
3596 0 : dtset%prtden = 4
3597 37 : else if (INDEX(dtset%write_files,'den_5') .gt. 0) then
3598 0 : dtset%prtden = 5
3599 37 : else if (INDEX(dtset%write_files,'den_6') .gt. 0) then
3600 0 : dtset%prtden = 6
3601 37 : else if (INDEX(dtset%write_files,'den_7') .gt. 0) then
3602 0 : dtset%prtden = 7
3603 : else
3604 37 : dtset%prtden = 0
3605 : end if
3606 38 : if ( (INDEX(dtset%write_files,'dos_1') .gt. 0) .AND. (dtset%occopt .ge. 3 .AND. dtset%occopt .le. 7 ) )then
3607 1 : dtset%prtdos = 1
3608 37 : else if ( (INDEX(dtset%write_files,'dos_1') .gt. 0) .AND. (dtset%iscf .eq. -3 ) )then
3609 0 : dtset%prtdos = 1
3610 37 : else if ( INDEX(dtset%write_files,'dos_2') .gt. 0 )then
3611 1 : dtset%prtdos = 2
3612 36 : else if ( INDEX(dtset%write_files,'dos_3') .gt. 0 )then
3613 2 : dtset%prtdos = 3
3614 34 : else if ( INDEX(dtset%write_files,'dos_4') .gt. 0 )then
3615 1 : dtset%prtdos = 4
3616 33 : else if ( (INDEX(dtset%write_files,'dos_5') .gt. 0 ) .AND. (dtset%nspinor .eq. 2 ) )then
3617 0 : dtset%prtdos = 5
3618 : else
3619 33 : dtset%prtdos = 0
3620 : end if
3621 38 : if ( (INDEX(dtset%write_files,'dosm_1') .gt. 0) .AND. (dtset%prtdos .eq. 3 ) )then
3622 1 : dtset%prtdosm = 1
3623 1 : dtset%prtdos = 3
3624 : else
3625 37 : dtset%prtdosm = 0
3626 : end if
3627 38 : if (INDEX(dtset%write_files,'ebands_1') .gt. 0) then
3628 1 : dtset%prtebands = 1
3629 37 : else if (INDEX(dtset%write_files,'ebands_2') .gt. 0) then
3630 1 : dtset%prtebands = 2
3631 : else
3632 36 : dtset%prtebands = 0
3633 : end if
3634 38 : if (INDEX(dtset%write_files,'eig') .gt. 0) then
3635 2 : dtset%prteig = 1
3636 : else
3637 36 : dtset%prteig = 0
3638 : end if
3639 38 : if (INDEX(dtset%write_files,'elf') .gt. 0) then
3640 1 : dtset%prtelf = 1
3641 : else
3642 37 : dtset%prtelf = 0
3643 : end if
3644 38 : if (INDEX(dtset%write_files,'evk') .gt. 0) then
3645 0 : dtset%prtevk = 1
3646 : end if
3647 38 : if (INDEX(dtset%write_files,'fsurf') .gt. 0) then
3648 0 : dtset%prtfsurf = 1
3649 : else
3650 38 : dtset%prtfsurf = 0
3651 : end if
3652 38 : if (INDEX(dtset%write_files,'gden') .gt. 0) then
3653 1 : dtset%prtgden = 1
3654 : else
3655 37 : dtset%prtgden = 0
3656 : end if
3657 38 : if (INDEX(dtset%write_files,'geo_1') .gt. 0) then
3658 0 : dtset%prtgeo = 1
3659 38 : else if (INDEX(dtset%write_files,'geo_2') .gt. 0) then
3660 0 : dtset%prtgeo = 2
3661 38 : else if (INDEX(dtset%write_files,'geo_3') .gt. 0) then
3662 0 : dtset%prtgeo = 3
3663 38 : else if (INDEX(dtset%write_files,'geo') .gt. 0) then
3664 1 : dtset%prtgeo = 1
3665 : else
3666 37 : dtset%prtgeo = 0
3667 : end if
3668 38 : if (INDEX(dtset%write_files,'gkk') .gt. 0) then
3669 0 : dtset%prtgkk = 1
3670 : else
3671 38 : dtset%prtgkk = 0
3672 : end if
3673 38 : if (INDEX(dtset%write_files,'gsr') .gt. 0) then
3674 7 : dtset%prtgsr = 1
3675 : else
3676 31 : dtset%prtgsr = 0
3677 : end if
3678 38 : if (INDEX(dtset%write_files,'hist') .gt. 0) then
3679 0 : dtset%prthist = 1
3680 : else
3681 38 : dtset%prthist = 0
3682 : end if
3683 38 : if ( (INDEX(dtset%write_files,'kbff') .gt. 0) .AND. (dtset%iomode .eq. 3) )then
3684 0 : dtset%prtkbff = 1
3685 : else
3686 38 : dtset%prtkbff = 0
3687 : end if
3688 38 : if (INDEX(dtset%write_files,'kden') .gt. 0) then
3689 0 : dtset%prtkden = 1
3690 : else
3691 38 : dtset%prtkden = 0
3692 : end if
3693 38 : if (INDEX(dtset%write_files,'lden') .gt. 0) then
3694 0 : dtset%prtlden = 1
3695 : else
3696 38 : dtset%prtlden = 0
3697 : end if
3698 38 : if (INDEX(dtset%write_files,'ncout') .gt. 0) then
3699 0 : dtset%ncout = 1
3700 : else
3701 38 : dtset%ncout = 0
3702 : end if
3703 38 : if (INDEX(dtset%write_files,'pot') .gt. 0) then
3704 1 : dtset%prtpot = 1
3705 : else
3706 37 : dtset%prtpot = 0
3707 : end if
3708 38 : if (INDEX(dtset%write_files,'psps_1') .gt. 0) then
3709 0 : dtset%prtpsps = 1
3710 38 : else if (INDEX(dtset%write_files,'psps_-1') .gt. 0) then
3711 0 : dtset%prtpsps = -1
3712 : else
3713 38 : dtset%prtpsps = 0
3714 : end if
3715 38 : if (INDEX(dtset%write_files,'stm') .gt. 0) then
3716 0 : dtset%prtstm = 1
3717 : else
3718 38 : dtset%prtstm = 0
3719 : end if
3720 38 : if (INDEX(dtset%write_files,'suscep') .gt. 0) then
3721 0 : dtset%prtsuscep = 1
3722 : else
3723 38 : dtset%prtsuscep = 0
3724 : end if
3725 38 : if (INDEX(dtset%write_files,'vclmb_1') .gt. 0) then
3726 1 : dtset%prtvclmb = 1
3727 37 : else if (INDEX(dtset%write_files,'vclmb_2') .gt. 0) then
3728 1 : dtset%prtvclmb = 2
3729 : else
3730 36 : dtset%prtvha = 0
3731 : end if
3732 38 : if (INDEX(dtset%write_files,'vha') .gt. 0) then
3733 3 : dtset%prtvha = 1
3734 : else
3735 35 : dtset%prtvha = 0
3736 : end if
3737 38 : if (INDEX(dtset%write_files,'vhxc') .gt. 0) then
3738 1 : dtset%prtvhxc = 1
3739 : else
3740 37 : dtset%prtvhxc = 0
3741 : end if
3742 38 : if (INDEX(dtset%write_files,'vpsp') .gt. 0) then
3743 0 : dtset%prtvpsp = 1
3744 : else
3745 38 : dtset%prtvpsp = 0
3746 : end if
3747 38 : if (INDEX(dtset%write_files,'vxc') .gt. 0) then
3748 1 : dtset%prtvxc = 1
3749 : else
3750 37 : dtset%prtvxc = 0
3751 : end if
3752 38 : if (INDEX(dtset%write_files,'want_1') .gt. 0) then
3753 0 : dtset%prtwant = 1
3754 38 : else if (INDEX(dtset%write_files,'want_2') .gt. 0) then
3755 0 : dtset%prtwant = 2
3756 38 : else if (INDEX(dtset%write_files,'want_3') .gt. 0) then
3757 0 : dtset%prtwant = 3
3758 : else
3759 38 : dtset%prtwant = 0
3760 : end if
3761 38 : if (INDEX(dtset%write_files,'wf_1') .gt. 0) then
3762 6 : dtset%prtwf = 1
3763 6 : if (INDEX(dtset%write_files,'wf_full_1') .gt. 0) then
3764 0 : dtset%prtwf_full = 1
3765 : end if
3766 32 : else if (INDEX(dtset%write_files,'wf_2') .gt. 0) then
3767 0 : dtset%prtwf = 2
3768 32 : else if (INDEX(dtset%write_files,'wf_3') .gt. 0) then
3769 0 : dtset%prtwf = 3
3770 32 : else if (INDEX(dtset%write_files,'wf_-1') .gt. 0) then
3771 0 : dtset%prtwf = -1
3772 : else
3773 32 : dtset%prtwf = 0
3774 : end if
3775 38 : if (INDEX(dtset%write_files,'xml') .gt. 0) then
3776 0 : dtset%prtxml = 1
3777 : else
3778 38 : dtset%prtxml = 0
3779 : end if
3780 : end if
3781 :
3782 : ! Wannier90 interface related variables
3783 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'w90iniprj',tread,'INT')
3784 6959 : if(tread==1) then
3785 15 : dtset%w90iniprj=intarr(1)
3786 : ! These checks should be moved to m_chkinp.F90
3787 15 : if ( usepaw == 0 .and. ( dtset%w90iniprj /= 2 .and. dtset%w90iniprj/=0 .and. dtset%w90iniprj /= 1 )) then
3788 : write(msg, '(a,i0,2a)' )&
3789 0 : 'w90iniprj should be set to 0, 1 or 2, however, it was ',dtset%w90iniprj,ch10,&
3790 0 : 'Action: check the values of w90iniprj.'
3791 0 : ABI_ERROR(msg)
3792 : end if
3793 : ! These checks should be moved to m_chkinp.F90
3794 : if ( usepaw == 1 .and. ( dtset%w90iniprj < 2 .or. dtset%w90iniprj>6 ) &
3795 15 : .and. ( dtset%w90iniprj /= 1 .and. dtset%w90iniprj/=0 )) then
3796 : write(msg, '(a,i0,2a)' )&
3797 0 : 'In the PAW case, the only valid values for w90iniprj are 0, 1, 2, 5 and 6 however, it was ',dtset%w90iniprj,ch10,&
3798 0 : 'Action: check the values of w90iniprj.'
3799 0 : ABI_ERROR(msg)
3800 : end if
3801 : end if
3802 :
3803 : ! w90prtunk
3804 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'w90prtunk',tread,'INT')
3805 6959 : if(tread==1) then
3806 10 : dtset%w90prtunk=intarr(1)
3807 : ! if ( dtset%w90prtunk < 0 ) then
3808 : ! write(msg, '(4a)' )&
3809 : ! 'w90prtunk should be greater or equal to zero, however, it was ',dtset%w90prtunk,ch10,&
3810 : ! 'Action: check the values of w90prtunk.'
3811 : ! ABI_ERROR(msg)
3812 : ! end if
3813 : end if
3814 :
3815 : ! Wannier90 - GW quasiparticle interface
3816 6959 : if(dtset%prtwant==3) then
3817 1 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'getqps',tread,'INT')
3818 1 : if(tread==1) dtset%getqps=intarr(1)
3819 1 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'irdqps',tread,'INT')
3820 1 : if(tread==1) dtset%irdqps=intarr(1)
3821 : end if
3822 :
3823 : !van der Waals with DFT-D approach
3824 6959 : if(dtset%vdw_xc==5.or.dtset%vdw_xc==6.or.dtset%vdw_xc==7) then
3825 8 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'vdw_tol',tread,'DPR')
3826 8 : if(tread==1) dtset%vdw_tol=dprarr(1)
3827 8 : if (dtset%vdw_xc==6.or.dtset%vdw_xc==7) then
3828 7 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'vdw_tol_3bt',tread,'DPR')
3829 7 : if(tread==1) dtset%vdw_tol_3bt=dprarr(1)
3830 : end if
3831 : end if
3832 :
3833 : ! van der Waals with Wannier functions (Silvestrelli's approach versions 1,2 and 3)
3834 6959 : if(dtset%vdw_xc==10.or.dtset%vdw_xc==11.or.dtset%vdw_xc==12.or.dtset%vdw_xc==14) then
3835 4 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'vdw_nfrag',tread,'INT')
3836 4 : if(tread==1) dtset%vdw_nfrag=intarr(1)
3837 :
3838 4 : call intagm(dprarr,intarr,jdtset,marr,dtset%natom,string(1:lenstr),'vdw_typfrag',tread,'INT')
3839 4 : if(tread==1)then
3840 8 : dtset%vdw_typfrag(1:dtset%natom)=intarr(1:dtset%natom)
3841 : ! These checks should be moved to m_chkinp.F90
3842 8 : do ii=1,dtset%natom
3843 8 : if(dtset%vdw_typfrag(ii)<0)then
3844 : write(msg, '(a,a,a,i0,a,i0,a,a)' )&
3845 0 : 'All the components of vdw_typfrag must be greater than 0.',ch10,&
3846 0 : 'The component',ii,' is equal to ',dtset%vdw_typfrag(ii),ch10,&
3847 0 : 'Action: check the values of vdw_typfrag.'
3848 0 : ABI_ERROR(msg)
3849 : end if
3850 : end do
3851 : end if
3852 : end if
3853 6959 : if(dtset%vdw_xc==10.or.dtset%vdw_xc==11.or.dtset%vdw_xc==12.or.dtset%vdw_xc==14) then
3854 4 : call intagm(dprarr,intarr,jdtset,marr,3,string(1:lenstr),'vdw_supercell',tread,'INT')
3855 4 : if(tread==1)then
3856 12 : dtset%vdw_supercell(1:3)=intarr(1:3)
3857 : ! These checks should be moved to m_chkinp.F90
3858 3 : if (dtset%vdw_supercell(1)<zero.and.dtset%vdw_supercell(2)<zero) then
3859 : write(msg, '(7a)' )&
3860 0 : ' only one component of vdw_supercell could be < 0, however, it was ',ch10,&
3861 0 : dtset%vdw_supercell(1),dtset%vdw_supercell(2),dtset%vdw_supercell(3),ch10,&
3862 0 : 'Action: check the components of vdw_supercell.'
3863 0 : ABI_ERROR(msg)
3864 : end if
3865 3 : if (dtset%vdw_supercell(2)<zero.and.dtset%vdw_supercell(3)<zero) then
3866 : write(msg, '(7a)' )&
3867 0 : 'only one component of vdw_supercell could be < 0, however, it was ',ch10,&
3868 0 : dtset%vdw_supercell(1),dtset%vdw_supercell(2),dtset%vdw_supercell(3),ch10,&
3869 0 : 'Action: check the components of vdw_supercell.'
3870 0 : ABI_ERROR(msg)
3871 : end if
3872 3 : if (dtset%vdw_supercell(1)<zero.and.dtset%vdw_supercell(3)<zero) then
3873 : write(msg, '(7a)' )&
3874 0 : 'only one component of vdw_supercell could be < 0, however, it was ',ch10,&
3875 0 : dtset%vdw_supercell(1),dtset%vdw_supercell(2),dtset%vdw_supercell(3),ch10,&
3876 0 : 'Action: check the components of vdw_supercell.'
3877 0 : ABI_ERROR(msg)
3878 : end if
3879 : end if
3880 :
3881 : end if !vdw_xc==10 or vdw_xc==11 or vdw_xc==12 or vdw_xc==14
3882 :
3883 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'ucrpa',tread,'INT')
3884 6959 : if(tread==1) dtset%ucrpa=intarr(1)
3885 :
3886 6959 : call intagm(dprarr,intarr,jdtset,marr,2,string(1:lenstr),'ucrpa_bands',tread_key,'INT')
3887 6959 : if(tread_key==1) then
3888 0 : if(dtset%nsym/=1) then
3889 : write(msg,"(a,i0,3a)")&
3890 0 : 'Value of nsym different from 1 when ucrpa_bands is used is under test ',dtset%nsym,&
3891 0 : ' (because symmetry is not yet used)',ch10,&
3892 0 : 'Action: check your calculation with nsym=1'
3893 0 : ABI_WARNING(msg)
3894 : end if
3895 0 : dtset%ucrpa_bands(1:2)=intarr(1:2)
3896 : end if
3897 :
3898 6959 : call intagm(dprarr,intarr,jdtset,marr,2,string(1:lenstr),'ucrpa_window',tread,'ENE')
3899 6959 : if(tread==1) then
3900 0 : if(dtset%nsym/=1) then
3901 : write(msg,*)&
3902 0 : 'Value of nsym different from 1 when ucrpa_windows is used is under test ',dtset%nsym,&
3903 0 : ' (because symmetry is not yet used)',ch10,&
3904 0 : 'Action: check your calculation with nsym=1'
3905 0 : ABI_WARNING(msg)
3906 : end if
3907 0 : dtset%ucrpa_window(1:2)=dprarr(1:2)
3908 : end if
3909 :
3910 6959 : if(tread==1.and.tread_key==1) then
3911 : write(msg, '(a,a,a,a,a)' )&
3912 0 : 'ucrpa_bands and ucrpa_window cannot be specified simultaneously',ch10,&
3913 0 : 'for the same dataset.',ch10,&
3914 0 : 'Action: check the input file.'
3915 0 : ABI_ERROR(msg)
3916 : end if
3917 :
3918 : ! Tolerance variables
3919 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'tolimg',tread,'ENE')
3920 6959 : if(tread==1) dtset%tolimg=dprarr(1)
3921 :
3922 : ! find which tolerance is used for the ionic relaxations
3923 6959 : tolmxde_=dtset%tolmxde
3924 6959 : tolmxf_=dtset%tolmxf
3925 6959 : itol=0
3926 6959 : itol_gen=0
3927 :
3928 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'tolmxde',tread,'ENE',ds_input)
3929 6959 : if(tread==1) then
3930 1 : if (ds_input == 0) then
3931 1 : tolmxde_=dprarr(1)
3932 1 : if(abs(dprarr(1))>tiny(0._dp))itol_gen=itol_gen+1
3933 : else
3934 0 : dtset%tolmxde=dprarr(1)
3935 0 : if(abs(dprarr(1))>tiny(0._dp))itol=itol+1
3936 : end if
3937 : end if
3938 :
3939 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'tolmxf',tread,'DPR',ds_input)
3940 6959 : if(tread==1) then
3941 280 : if (ds_input == 0) then
3942 178 : tolmxf_=dprarr(1)
3943 178 : if(abs(dprarr(1))>tiny(0._dp))itol_gen=itol_gen+1
3944 : else
3945 102 : dtset%tolmxf=dprarr(1)
3946 102 : if(abs(dprarr(1))>tiny(0._dp))itol=itol+1
3947 : end if
3948 : else
3949 6679 : itol_gen=itol_gen+1
3950 : end if
3951 :
3952 : ! check for definitions of tolmxf and tolmxde for the present dataset
3953 6959 : if (itol > 1 .or. itol_gen > 1) then
3954 : write(msg, '(5a)' )&
3955 0 : 'Only one of the tolmxf/tolmxde variables may be defined at once.',ch10,&
3956 0 : 'Action: check values of tolmxf, tolmxde. If you want to use ',ch10,&
3957 0 : 'tolmxde, you should explicitly put tolmxf to 0.0.'
3958 0 : ABI_ERROR(msg)
3959 : end if
3960 :
3961 : ! if no value is given for jdtset, use defaults
3962 6959 : if (itol == 0 .and. itol_gen == 1) then
3963 6857 : dtset%tolmxde=tolmxde_
3964 6857 : dtset%tolmxf=tolmxf_
3965 : end if
3966 :
3967 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'tolcum',tread,'DPR',ds_input)
3968 6959 : if(tread==1) dtset%tolcum=dprarr(1)
3969 :
3970 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'focktoldfe',tread,'DPR')
3971 6959 : if(tread==1) dtset%focktoldfe=dprarr(1)
3972 :
3973 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'tolrde',tread,'DPR')
3974 6959 : if(tread==1) dtset%tolrde=dprarr(1)
3975 :
3976 : ! find which tolXXX are defined generically and for this jdtset
3977 6959 : tolwfr_=zero
3978 6959 : toldfe_=zero
3979 6959 : toldff_=zero
3980 6959 : toldmag_=zero
3981 6959 : tolrff_=zero
3982 6959 : tolvrs_=zero
3983 6959 : itol=0
3984 6959 : itol_gen=0
3985 6959 : itol_wfr=0
3986 6959 : itol_gen_wfr=0
3987 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'tolwfr',tread,'DPR',ds_input)
3988 6959 : if(tread==1) then
3989 2104 : if (ds_input == 0) then
3990 1308 : tolwfr_=dprarr(1)
3991 1308 : if(abs(dprarr(1))>tiny(0._dp)) then
3992 1308 : itol_gen_wfr=itol_gen_wfr+1
3993 : ! Set tolwfr_diago to tolwfr by default.
3994 : ! Will be overwritten below if tolwfr_diago is specified by the user
3995 1308 : dtset%tolwfr_diago=dprarr(1)
3996 : end if
3997 : else
3998 796 : dtset%tolwfr=dprarr(1)
3999 796 : if(abs(dprarr(1))>tiny(0._dp)) then
4000 788 : itol_wfr=itol_wfr+1
4001 : ! Set tolwfr_diago to tolwfr by default.
4002 : ! Will be overwritten below if tolwfr_diago is specified by the user
4003 788 : dtset%tolwfr_diago=dprarr(1)
4004 : end if
4005 : end if
4006 : end if
4007 :
4008 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'toldff',tread,'DPR',ds_input)
4009 6959 : if(tread==1) then
4010 404 : if (ds_input == 0) then
4011 305 : toldff_=dprarr(1)
4012 305 : if(abs(dprarr(1))>tiny(0._dp))itol_gen=itol_gen+1
4013 : else
4014 99 : dtset%toldff=dprarr(1)
4015 99 : if(abs(dprarr(1))>tiny(0._dp))itol=itol+1
4016 : end if
4017 404 : dtset%optforces=1
4018 : end if
4019 :
4020 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'toldmag',tread,'DPR',ds_input)
4021 6959 : if(tread==1) then
4022 2 : if (ds_input == 0) then
4023 0 : toldmag_=dprarr(1)
4024 0 : if(abs(dprarr(1))>tiny(0._dp))itol_gen=itol_gen+1
4025 : else
4026 2 : dtset%toldmag=dprarr(1)
4027 2 : if(abs(dprarr(1))>tiny(0._dp))itol=itol+1
4028 : end if
4029 : end if
4030 :
4031 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'tolrff',tread,'DPR',ds_input)
4032 6959 : if(tread==1) then
4033 41 : if (ds_input == 0) then
4034 38 : tolrff_=dprarr(1)
4035 38 : if(abs(dprarr(1))>tiny(0._dp))itol_gen=itol_gen+1
4036 : else
4037 3 : dtset%tolrff=dprarr(1)
4038 3 : if(abs(dprarr(1))>tiny(0._dp))itol=itol+1
4039 : end if
4040 41 : dtset%optforces=1
4041 : end if
4042 :
4043 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'toldfe',tread,'ENE',ds_input)
4044 6959 : if(tread==1) then
4045 2605 : if (ds_input == 0) then
4046 2254 : toldfe_=dprarr(1)
4047 2254 : if(abs(dprarr(1))>tiny(0._dp))itol_gen=itol_gen+1
4048 : else
4049 351 : dtset%toldfe=dprarr(1)
4050 351 : if(abs(dprarr(1))>tiny(0._dp))itol=itol+1
4051 : ! A negative value is interpreted as energy per atom.
4052 351 : if (dtset%toldfe < zero) dtset%toldfe = abs(dtset%toldfe) * dtset%natom
4053 : end if
4054 : end if
4055 :
4056 : if((dtset%accuracy>0).and.(itol>0.or.itol_gen>0)) tolvrs_=zero
4057 :
4058 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'tolvrs',tread,'DPR',ds_input)
4059 6959 : if(tread==1) then
4060 1661 : if (ds_input == 0) then
4061 1303 : tolvrs_=dprarr(1)
4062 1303 : if(abs(dprarr(1))>tiny(0._dp))itol_gen=itol_gen+1
4063 : else
4064 358 : dtset%tolvrs=dprarr(1)
4065 358 : if(abs(dprarr(1))>tiny(0._dp))itol=itol+1
4066 : end if
4067 : end if
4068 :
4069 : !write(ab_out,*)"GGGGG", itol_gen,itol
4070 : ! check for multiple definitions of tolXXX for the present dataset
4071 6959 : if (itol > 1 .or. itol_gen > 1) then
4072 : write(msg, '(3a)' )&
4073 0 : 'Only one of the tolXXX variables may be defined at once.',ch10,&
4074 0 : 'Action: check values of tolvrs, toldfe, tolrff, toldmag and toldff.'
4075 0 : ABI_ERROR(msg)
4076 : end if
4077 :
4078 : ! Now we take into account that tolwfr can be coupled with an other tolerance,
4079 : ! ONLY if both tolerances are given for this dataset, or both generic values are defined
4080 : !if tol/=tolwfr is set without tolwfr, tolwfr should be 0
4081 6959 : if (itol == 1 .and. itol_wfr == 0) then
4082 804 : dtset%tolwfr=zero
4083 804 : dtset%tolwfr_diago=zero
4084 : end if
4085 : !if tolwfr is set without tol/=tolwfr, tol/=tolwfr should be 0
4086 6959 : if (itol == 0 .and. itol_wfr == 1) then
4087 779 : dtset%toldfe=zero
4088 779 : dtset%toldff=zero
4089 779 : dtset%toldmag=zero
4090 779 : dtset%tolrff=zero
4091 779 : dtset%tolvrs=zero
4092 : end if
4093 :
4094 : ! up to here:
4095 : ! -- dtset%tolXXX is set if given for this dataset (itol or itol_wfr>0)
4096 : ! -- tolXXX_ is non-zero if a generic value is defined (itol_gen or itol_wfr_gen>0)
4097 : !if no value is given for jdtset, use defaults:
4098 6959 : if (itol == 0 .and. itol_wfr == 0) then
4099 5367 : if (itol_gen == 1) then
4100 3774 : dtset%toldfe=toldfe_
4101 3774 : dtset%toldff=toldff_
4102 3774 : dtset%toldmag=toldmag_
4103 3774 : dtset%tolrff=tolrff_
4104 3774 : dtset%tolvrs=tolvrs_
4105 : end if
4106 5367 : if (itol_gen_wfr == 1) then
4107 1299 : dtset%tolwfr=tolwfr_
4108 : end if
4109 : end if
4110 :
4111 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'tolwfr_diago',tread,'DPR')
4112 6959 : if(tread==1) dtset%tolwfr_diago = dprarr(1)
4113 :
4114 : ! Tolerance variable for TFW initialization step
4115 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'tfw_toldfe',tread,'ENE',ds_input)
4116 6959 : if(tread==1) then
4117 1 : dtset%tfw_toldfe=dprarr(1)
4118 6958 : else if (dtset%tfkinfunc>10.and.dtset%toldfe>tiny(0._dp)) then
4119 0 : dtset%tfw_toldfe=dtset%toldfe
4120 : end if
4121 :
4122 : ! Tolerance variables for electrons-positron tc-dft
4123 6959 : toldfe_=zero;toldff_=zero
4124 6959 : itol=0;itol_gen=0
4125 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'postoldff',tread,'DPR',ds_input)
4126 6959 : if(tread==1) then
4127 1 : if (ds_input == 0) then
4128 0 : toldff_=dprarr(1)
4129 0 : if(abs(dprarr(1))>tiny(0._dp))itol_gen=itol_gen+1
4130 : else
4131 1 : dtset%postoldff=dprarr(1)
4132 1 : if(abs(dprarr(1))>tiny(0._dp))itol=itol+1
4133 : end if
4134 1 : dtset%postoldfe=zero
4135 : end if
4136 :
4137 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'postoldfe',tread,'ENE',ds_input)
4138 6959 : if(tread==1) then
4139 9 : if (ds_input == 0) then
4140 9 : toldfe_=dprarr(1)
4141 9 : if(abs(dprarr(1))>tiny(0._dp))itol_gen=itol_gen+1
4142 : else
4143 0 : dtset%postoldfe=dprarr(1)
4144 0 : if(abs(dprarr(1))>tiny(0._dp))itol=itol+1
4145 : end if
4146 : end if
4147 6959 : if (itol > 1.or.itol_gen >1) then
4148 : write(msg, '(3a)' )&
4149 0 : 'Only one of the postolXXX variables may be defined at once.',ch10,&
4150 0 : 'Action: check values of postoldfe and postoldff.'
4151 0 : ABI_ERROR(msg)
4152 : end if
4153 6959 : if (itol==0.and.itol_gen==1) then
4154 8 : dtset%postoldfe=toldfe_
4155 8 : dtset%postoldff=toldff_
4156 : end if
4157 :
4158 6959 : call intagm(dprarr,intarr,jdtset,marr,2,string(1:lenstr),'vprtrb',tread,'ENE')
4159 6975 : if(tread==1) dtset%vprtrb(:)=dprarr(1:2)
4160 :
4161 : !TODO: should this test be just on natsph without caring about the others? natsph might be used for other purposes
4162 6959 : if((dtset%pawfatbnd>0.or.dtset%prtdos==3) .and. dtset%natsph>0)then
4163 42 : call intagm(dprarr,intarr,jdtset,marr,dtset%natsph,string(1:lenstr),'iatsph',tread,'INT')
4164 70 : if(tread==1) dtset%iatsph(1:dtset%natsph)=intarr(1:dtset%natsph)
4165 : end if
4166 :
4167 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'prtdensph',tread,'INT')
4168 6959 : if(tread==1) then
4169 17 : dtset%prtdensph=intarr(1)
4170 6942 : else if (dtset%nsppol==1.and.dtset%nspden==2) then
4171 34 : dtset%prtdensph=1
4172 : end if
4173 :
4174 : ! Initialize atvshift
4175 6959 : if(dtset%natvshift>0)then
4176 15 : call intagm(dprarr,intarr,jdtset,marr,dtset%natvshift*nsppol*dtset%natom,string(1:lenstr),'atvshift',tread,'ENE')
4177 15 : if(tread==1) dtset%atvshift(1:dtset%natvshift,1:nsppol,1:dtset%natom)=&
4178 111 : & reshape(dprarr(1:dtset%natvshift*nsppol*dtset%natom),(/dtset%natvshift,nsppol,dtset%natom/))
4179 : end if
4180 :
4181 : ! Initialize wtatcon
4182 6959 : if(dtset%nconeq>0)then
4183 :
4184 : ! Read and check natcon
4185 15 : ABI_MALLOC(natcon,(dtset%nconeq))
4186 5 : call intagm(dprarr,intarr,jdtset,marr,dtset%nconeq,string(1:lenstr),'natcon',tread,'INT')
4187 5 : if(tread==1)then
4188 10 : natcon(:)=intarr(1:dtset%nconeq)
4189 : else
4190 : write(msg, '(3a)' )&
4191 0 : 'When nconeq is positive, natcon MUST be defined.',ch10,&
4192 0 : 'Action: check the values of nconeq and natcon.'
4193 0 : ABI_ERROR(msg)
4194 : end if
4195 10 : do ii=1,dtset%nconeq
4196 10 : if(natcon(ii)<0)then
4197 : write(msg, '(3a,i0,a,i0,2a)' )&
4198 0 : 'All the components of natcon must be greater than 0.',ch10,&
4199 0 : 'The component',ii,' is equal to ',natcon(ii),ch10,&
4200 0 : 'Action: check the values of natcon.'
4201 0 : ABI_ERROR(msg)
4202 : end if
4203 : end do
4204 10 : niatcon=sum(natcon(:))
4205 :
4206 : ! Read and check iatcon
4207 15 : ABI_MALLOC(iatcon,(niatcon))
4208 5 : call intagm(dprarr,intarr,jdtset,marr,niatcon,string(1:lenstr),'iatcon',tread,'INT')
4209 5 : if(tread==1)then
4210 14 : iatcon(:)=intarr(1:niatcon)
4211 : else
4212 : write(msg, '(3a)' )&
4213 0 : 'When nconeq is positive, natcon MUST be defined.',ch10,&
4214 0 : 'Action: check the values of nconeq and natcon.'
4215 0 : ABI_ERROR(msg)
4216 : end if
4217 14 : do ii=1,niatcon
4218 14 : if(iatcon(ii)<0)then
4219 : write(msg, '(a,a,a,i4,a,i4,a,a)' )&
4220 0 : 'All the components of iatcon must be greater than 0.',ch10,&
4221 0 : 'The component',ii,' is equal to ',iatcon(ii),ch10,&
4222 0 : 'Action: check the values of iatcon.'
4223 0 : ABI_ERROR(msg)
4224 : end if
4225 : end do
4226 :
4227 : ! Read wtatcon, and unfold it.
4228 5 : call intagm(dprarr,intarr,jdtset,marr,3*niatcon,string(1:lenstr),'wtatcon',tread,'DPR')
4229 5 : if(tread/=1)then
4230 : write(msg, '(3a)' )&
4231 0 : 'When nconeq is positive, wtatcon MUST be defined.',ch10,&
4232 0 : 'Action: check the values of nconeq and wtatcon.'
4233 0 : ABI_ERROR(msg)
4234 : end if
4235 5 : iat=0
4236 10 : do ii=1,dtset%nconeq
4237 14 : do jj=1,natcon(ii)
4238 41 : dtset%wtatcon(1:3,iatcon(jj+iat),ii)=dprarr(1+3*(jj+iat-1):3+3*(jj+iat-1))
4239 : end do
4240 10 : iat=iat+natcon(ii)
4241 : end do
4242 :
4243 5 : ABI_FREE(iatcon)
4244 5 : ABI_FREE(natcon)
4245 : end if
4246 :
4247 : ! Initialize chempot
4248 6959 : if(dtset%nzchempot>0)then
4249 7 : call intagm(dprarr,intarr,jdtset,marr,3*dtset%nzchempot*ntypat,string(1:lenstr),'chempot',tread,'DPR')
4250 7 : if(tread==1) dtset%chempot(1:3,1:dtset%nzchempot,1:ntypat)=&
4251 154 : & reshape(dprarr(1:3*dtset%nzchempot*ntypat),(/3,dtset%nzchempot,ntypat/))
4252 : end if
4253 :
4254 : ! Initialize the list of k points, as well as wtk and istwfk
4255 6959 : intimage=1 ; if(nimage>2)intimage=(1+nimage)/2
4256 6959 : call invacuum(jdtset,lenstr,natom,dtset%rprimd_orig(1:3,1:3,intimage),string,vacuum,dtset%xred_orig(1:3,1:natom,intimage))
4257 :
4258 : ! reset rfdir to 1 1 1 in case it was left at the default of 0 0 0 for berryopt -1
4259 : if( (dtset%berryopt == -1) .AND. &
4260 : & (dtset%rfdir(1) == 0) .AND. &
4261 6959 : & (dtset%rfdir(2) == 0) .AND. &
4262 0 : & (dtset%rfdir(3) == 0) ) dtset%rfdir(1:3) = 1
4263 :
4264 : !In case of a Berryphase calculation put response = 1
4265 : !in order to set istwfk = 1 at all k-points
4266 6959 : if ( dtset%berryopt/=0 ) then
4267 83 : response = 1
4268 : end if
4269 :
4270 : !In case of longwave calculation put response = 1
4271 : !in order to set istwfk = 1 at all k-points
4272 6959 : if ( dtset%optdriver==RUNL_LONGWAVE ) then
4273 17 : response = 1
4274 : end if
4275 :
4276 6959 : nsym=dtset%nsym
4277 6959 : ii=0;if (mod(dtset%wfoptalg,10)==4) ii=2
4278 : #ifdef HAVE_DFTI
4279 6959 : if (dtset%wfoptalg==114.or.dtset%wfoptalg==111) ii=0 ! allow any istwfk for LOBPCG or Chebfi with xg_tools
4280 : #else
4281 : if (dtset%wfoptalg==114.or.dtset%wfoptalg==111) ii=2 ! allow only istwfk=1 or 2 for LOBPCG or Chebfi with xg_tools
4282 : #endif
4283 6959 : if(dtset%ngfft(7)==314)ii=1
4284 6959 : if(dtset%usefock==1.and.dtset%optdriver/=RUNL_SIGMA.and.mod(dtset%wfoptalg,10)/=5.and.nkpt>1) ii=1
4285 : !Enforce istwfk = 1 for all k-points in RT-TDDFT calculations
4286 6959 : if(dtset%optdriver==RUNL_RTTDDFT) ii=1
4287 :
4288 : call inkpts(bravais,dtset%chksymbreak,dtset%fockdownsampling,iout,iscf,dtset%istwfk(1:nkpt),jdtset,&
4289 : dtset%kpt(:,1:nkpt),dtset%kptns_hf(:,1:nkpthf),kptopt,dtset%kptnrm,&
4290 : dtset%kptrlatt_orig,dtset%kptrlatt,kptrlen,lenstr,nsym, dtset%getkerange_filepath, &
4291 : nkpt,nkpthf,nqpt,dtset%ngkpt,dtset%nshiftk,dtset%nshiftk_orig,dtset%shiftk_orig,nsym,&
4292 : occopt,dtset%qptn,response,dtset%rprimd_orig(1:3,1:3,intimage),dtset%shiftk,string,&
4293 6959 : dtset%symafm(1:nsym),dtset%symrel(:,:,1:nsym),vacuum,dtset%wtk(1:nkpt), comm, impose_istwf_1=ii)
4294 :
4295 6959 : dtset%kptrlen=kptrlen
4296 :
4297 460183 : dtset%kptns(:,1:nkpt)=dtset%kpt(:,1:nkpt)/dtset%kptnrm
4298 6959 : if(nqpt>=1 .and. dtset%optdriver/=RUNL_RESPFN.and.dtset%optdriver/=RUNL_LONGWAVE)then
4299 4223 : dtset%kptns(1,1:nkpt)=dtset%kptns(1,1:nkpt)+dtset%qptn(1)
4300 4223 : dtset%kptns(2,1:nkpt)=dtset%kptns(2,1:nkpt)+dtset%qptn(2)
4301 4223 : dtset%kptns(3,1:nkpt)=dtset%kptns(3,1:nkpt)+dtset%qptn(3)
4302 : end if
4303 :
4304 6959 : if(nkpthf/=0)then
4305 3007314 : dtset%kptns_hf(:,1:nkpthf)=dtset%kptns_hf(:,1:nkpthf)/dtset%kptnrm
4306 : end if
4307 :
4308 : ! Read variables defining the k-path
4309 : ! If kptopt < 0 --> Band structure and kptbounds size is given by abs(kptopt)
4310 : ! If kptopt >= 0 --> We may have a k-path specified by nkpath and kptbounds (used by post-processing tools)
4311 : ! TODO: ndivk?
4312 :
4313 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'ndivsm',tread,'INT')
4314 6959 : if (tread == 1) dtset%ndivsm = intarr(1)
4315 :
4316 6959 : if (dtset%kptopt < 0) then
4317 142 : dtset%nkpath = abs(dtset%kptopt)
4318 : else
4319 6817 : dtset%nkpath = 0
4320 6817 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'nkpath',tread,'INT')
4321 6817 : if (tread==1) dtset%nkpath = intarr(1)
4322 : end if
4323 :
4324 6959 : if (dtset%nkpath /= 0) then
4325 145 : call intagm(dprarr,intarr,jdtset,marr,3*dtset%nkpath,string(1:lenstr),'kptbounds',tread,'DPR')
4326 :
4327 145 : if (tread == 1) then
4328 435 : ABI_MALLOC(dtset%kptbounds, (3, dtset%nkpath))
4329 2200 : dtset%kptbounds = reshape(dprarr(1:3*dtset%nkpath), [3, dtset%nkpath])
4330 : else
4331 0 : ABI_ERROR("When nkpath /= 0 or kptopt < 0, kptbounds must be defined in the input file.")
4332 : end if
4333 : else
4334 6814 : ABI_MALLOC(dtset%kptbounds, (0,0))
4335 : end if
4336 :
4337 : ! if prtkpt==-2, write the k-points in netcdf format and exit here so that AbiPy can read the data.
4338 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'prtkpt',tread,'INT')
4339 6959 : if (tread == 1 .and. intarr(1) == -2) then
4340 0 : if (my_rank == 0) then
4341 0 : ncerr= nctk_write_ibz("kpts.nc", dtset%kptns(:,1:nkpt), dtset%wtk(1:nkpt))
4342 0 : NCF_CHECK(ncerr)
4343 : end if
4344 0 : call xmpi_barrier(comm)
4345 0 : ABI_ERROR_NODUMP("kpts.nc file written. Aborting now")
4346 : end if
4347 :
4348 6959 : if (dtset%nkptgw>0) then
4349 : ! Read bdgw.
4350 292 : call intagm(dprarr,intarr,jdtset,marr,2*dtset%nkptgw*dtset%nsppol,string(1:lenstr),'bdgw',tread,'INT')
4351 292 : if (tread==1) then
4352 : dtset%bdgw(1:2,1:dtset%nkptgw,1:dtset%nsppol) = &
4353 4411 : reshape(intarr(1:2*dtset%nkptgw*dtset%nsppol),[2,dtset%nkptgw,dtset%nsppol])
4354 : end if
4355 :
4356 : ! Test bdgw values.
4357 292 : if (any(dtset%optdriver == [RUNL_SIGMA, RUNL_EPH])) then
4358 1977 : if (any(dtset%bdgw(1:2,1:dtset%nkptgw,1:dtset%nsppol) <= 0)) then
4359 0 : ABI_ERROR("bdgw entries cannot be <= 0. Check input file")
4360 : end if
4361 927 : if (any(dtset%bdgw(1,1:dtset%nkptgw,1:dtset%nsppol) > dtset%bdgw(2,1:dtset%nkptgw,1:dtset%nsppol))) then
4362 0 : ABI_ERROR("First band index in bdgw cannot be greater than the second index")
4363 : end if
4364 : end if
4365 :
4366 292 : call intagm(dprarr,intarr,jdtset,marr,3*dtset%nkptgw,string(1:lenstr),'kptgw',tread,'DPR')
4367 4772 : if(tread==1) dtset%kptgw(1:3,1:dtset%nkptgw) = reshape(dprarr(1:3*dtset%nkptgw), [3, dtset%nkptgw])
4368 : end if
4369 :
4370 6959 : if (dtset%nqptdm > 0) then
4371 3 : call intagm(dprarr,intarr,jdtset,marr,3*dtset%nqptdm,string(1:lenstr),'qptdm',tread,'DPR')
4372 33 : if(tread==1) dtset%qptdm(1:3,1:dtset%nqptdm)=reshape(dprarr(1:3*dtset%nqptdm), [3, dtset%nqptdm])
4373 : end if
4374 :
4375 6959 : if(dtset%npvel>0) then
4376 2 : call intagm(dprarr,intarr,jdtset,marr,3,string(1:lenstr),'pvelmax',tread,'DPR')
4377 8 : if(tread==1) dtset%pvelmax(1:3)=dprarr(1:3)
4378 : end if
4379 :
4380 6959 : if(dtset%imgmov==6)then
4381 6 : call intagm(dprarr,intarr,jdtset,marr,dtset%nimage,string(1:lenstr),'mixesimgf',tread,'DPR')
4382 18 : if(tread==1)dtset%mixesimgf(1:dtset%nimage)=dprarr(1:dtset%nimage)
4383 : endif
4384 :
4385 : ! Read remaining input variables depending on images : occ_orig, upawu, jpawu.
4386 : ! MT oct 15: these lines are inspired from invars1 but are not really understood
4387 6959 : intimage=2 ; if(dtset%nimage==1)intimage=1
4388 14223 : do ii=1,dtset%nimage+1
4389 14178 : iimage=ii
4390 14178 : if(dtset%nimage==1 .and. ii==2)exit
4391 7269 : if(dtset%nimage==2 .and. ii==3)exit
4392 7264 : if(dtset%nimage> 2 .and. ii==intimage)cycle ! Will do the intermediate reference image at the last reading
4393 7219 : if(dtset%nimage>=2 .and. ii==dtset%nimage+1)iimage=intimage
4394 :
4395 : ! Only read occ if (iscf >0 or iscf=-1 or iscf=-3) and (occopt==0 or occopt==2)
4396 7219 : if (iscf>=0.or.iscf==-1.or.iscf==-3) then
4397 6725 : if (occopt==2 .and. getocc==0) then
4398 : ! Read occ(nband(kpt)*nkpt*nsppol) explicitly
4399 200 : call wrtout(std_out,' invars2: reading occ(nband*nkpt*nsppol) explicitly','COLL')
4400 200 : call intagm(dprarr,intarr,jdtset,marr,bantot,string(1:lenstr),'occ',tread,'DPR')
4401 1837 : if(tread==1) dtset%occ_orig(1:bantot,iimage)=dprarr(1:bantot)
4402 200 : call intagm_img(dprarr(1:bantot),iimage,jdtset,lenstr,dtset%nimage,bantot,string,'occ',tread_alt,'DPR')
4403 200 : if(tread_alt==1) dtset%occ_orig(1:bantot,iimage)=dprarr(1:bantot)
4404 6525 : else if(occopt==0) then
4405 256 : nband1=dtset%nband(1)
4406 : ! Read usual occupancy--same for all k points but might differ for spins
4407 256 : call intagm(dprarr,intarr,jdtset,marr,nband1*nsppol,string(1:lenstr),'occ',tread,'DPR')
4408 2630 : if(tread==1) dtset%occ_orig(1:nband1*nsppol,iimage)=dprarr(1:nband1*nsppol)
4409 256 : call intagm_img(dprarr(1:nband1*nsppol),iimage,jdtset,lenstr,dtset%nimage,nband1*nsppol,string,'occ',tread_alt,'DPR')
4410 608 : if(tread_alt==1) dtset%occ_orig(1:nband1*nsppol,iimage)=dprarr(1:nband1*nsppol)
4411 : ! Fill in full occ array using input values for each k and spin
4412 : ! (make a separate copy for each k point and spin)
4413 256 : if(nkpt>1)then
4414 218 : do isppol=nsppol,1,-1
4415 674 : do ikpt=1,nkpt
4416 : dtset%occ_orig(1+(ikpt-1)*nband1+nkpt*nband1*(isppol-1):ikpt*nband1+nkpt*nband1*(isppol-1),iimage)=&
4417 13484 : & dtset%occ_orig(1+nband1*(isppol-1):nband1*isppol,iimage)
4418 : end do
4419 : end do
4420 : endif
4421 : end if
4422 : end if
4423 :
4424 14178 : if (dtset%usepawu/=0.or.(dtset%usedmft>0.and.dtset%usedmft/=10)) then
4425 :
4426 386 : dprarr(1:ntypat)=dtset%upawu(1:ntypat,iimage)
4427 153 : call intagm(dprarr,intarr,jdtset,marr,ntypat,string(1:lenstr),'upawu',tread,'ENE')
4428 368 : if(tread==1) dtset%upawu(1:ntypat,iimage)=dprarr(1:ntypat)
4429 153 : call intagm_img(dprarr(1:ntypat),iimage,jdtset,lenstr,dtset%nimage,ntypat,string,'upawu',tread_alt,'ENE')
4430 153 : if(tread_alt==1) dtset%upawu(1:ntypat,iimage)=dprarr(1:ntypat)
4431 :
4432 386 : dprarr(1:ntypat)=dtset%jpawu(1:ntypat,iimage)
4433 153 : call intagm(dprarr,intarr,jdtset,marr,ntypat,string(1:lenstr),'jpawu',tread,'ENE')
4434 350 : if(tread==1) dtset%jpawu(1:ntypat,iimage)=dprarr(1:ntypat)
4435 153 : call intagm_img(dprarr(1:ntypat),iimage,jdtset,lenstr,dtset%nimage,ntypat,string,'jpawu',tread_alt,'ENE')
4436 153 : if(tread_alt==1) dtset%jpawu(1:ntypat,iimage)=dprarr(1:ntypat)
4437 :
4438 153 : if (dtset%usedmatpu/=0.and.dmatsize>0) then
4439 15 : nsp=nsppol*nspinor
4440 15 : call intagm(dprarr,intarr,jdtset,marr,dmatsize,string(1:lenstr),'dmatpawu',tread,'DPR')
4441 15 : if(tread==1) then
4442 15 : iat=1;jj=1
4443 64 : do iatom=1,natom
4444 49 : lpawu=dtset%lpawu(dtset%typat(iatom))
4445 64 : if (lpawu/=-1) then
4446 26 : isiz=nsp*(2*lpawu+1)**2
4447 : dtset%dmatpawu(1:2*lpawu+1,1:2*lpawu+1,1:nsp,iat,iimage)= &
4448 1448 : & reshape(dprarr(jj:jj+isiz),(/2*lpawu+1,2*lpawu+1,nsp/))
4449 26 : iat=iat+1;jj=jj+isiz
4450 : end if
4451 : end do
4452 : end if
4453 :
4454 45 : ABI_MALLOC(dmatpawu_tmp,(dmatsize))
4455 15 : iat=1;jj=1
4456 64 : do iatom=1,natom
4457 49 : lpawu=dtset%lpawu(dtset%typat(iatom))
4458 64 : if (lpawu/=-1) then
4459 26 : isiz=nsp*(2*lpawu+1)**2
4460 : dmatpawu_tmp(jj:jj+isiz-1)= &
4461 52 : & reshape(dtset%dmatpawu(1:2*lpawu+1,1:2*lpawu+1,1:nsp,iat,iimage),(/isiz/))
4462 26 : iat=iat+1;jj=jj+isiz
4463 : end if
4464 : end do
4465 15 : call intagm_img(dmatpawu_tmp,iimage,jdtset,lenstr,dtset%nimage,dmatsize, string,'dmatpawu',tread_alt,'DPR')
4466 15 : if(tread_alt==1) then
4467 0 : iat=1;jj=1
4468 0 : do iatom=1,natom
4469 0 : lpawu=dtset%lpawu(dtset%typat(iatom))
4470 0 : if (lpawu/=-1) then
4471 0 : isiz=nsp*(2*lpawu+1)**2
4472 : dtset%dmatpawu(1:2*lpawu+1,1:2*lpawu+1,1:nsp,iat,iimage)= &
4473 0 : & reshape(dmatpawu_tmp(jj:jj+isiz-1),(/2*lpawu+1,2*lpawu+1,nsp/))
4474 0 : iat=iat+1;jj=jj+isiz
4475 : end if
4476 : end do
4477 : end if
4478 15 : ABI_FREE(dmatpawu_tmp)
4479 :
4480 15 : if (tread/=1.and.tread_alt/=1) then
4481 : write(msg, '(3a)' )&
4482 0 : 'When LDA/GGA+U is activated and usedmatpu/=0, dmatpawu MUST be defined.',ch10,&
4483 0 : 'Action: add dmatpawu keyword in input file.'
4484 0 : ABI_ERROR(msg)
4485 : end if
4486 : end if
4487 :
4488 : end if
4489 :
4490 : end do
4491 :
4492 6959 : nelectjell=zero
4493 6959 : if(dtset%jellslab/=0)then
4494 6 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'slabwsrad',tread,'LEN')
4495 6 : if(tread==1) dtset%slabwsrad=dprarr(1)
4496 :
4497 : ! Update number of electrons taking into account jellium
4498 : ! Suppose that the cell has z axis perpendicular to x and y axes.
4499 : ! This will be checked later
4500 6 : areaxy=abs(dtset%rprimd_orig(1,1,1)*dtset%rprimd_orig(2,2,1)-dtset%rprimd_orig(1,2,1)*dtset%rprimd_orig(2,1,1))
4501 6 : rhoavg=three/(four_pi*dtset%slabwsrad**3)
4502 6 : nelectjell=areaxy*(dtset%slabzend-dtset%slabzbeg)*rhoavg
4503 : end if
4504 :
4505 : ! Initialize occ if occopt==1 or 3 ... 8,
4506 : ! while if getocc/=0, make a fake initialization
4507 : ! If iscf>0, check the charge of the system, and compute nelect.
4508 6959 : occopt_tmp=occopt
4509 6959 : if(getocc/=0)occopt_tmp=1
4510 6959 : call dtset%initocc_chkneu(nelectjell,occopt_tmp)
4511 :
4512 : ! Now that the occupation numbers have been initialized, can meaningfully define nbandhf.
4513 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'nbandhf',tread,'INT')
4514 6959 : if(tread==1) then
4515 13 : dtset%nbandhf=intarr(1)
4516 : else
4517 : ! If the occupation numbers might change, must keep the maximum number of bands
4518 6946 : if(occopt>=3 .and. occopt<=9)then
4519 50269 : dtset%nbandhf=maxval(dtset%nband(1:nkpt*nsppol))
4520 4414 : else if(occopt==0 .or. occopt==1 .or. occopt==2) then
4521 : ! Eliminate all the bands that are never occupied
4522 4414 : nband1=0 ; bantot=0
4523 9209 : do isppol=1,dtset%nsppol
4524 78816 : do ikpt=1,dtset%nkpt
4525 608570 : do iband=1,dtset%nband(ikpt+(isppol-1)*dtset%nkpt)
4526 534168 : bantot=bantot+1
4527 1676842 : if(maxval(abs(dtset%occ_orig(bantot,:)))>tol8)then
4528 534168 : if(iband>nband1)nband1=iband
4529 : end if
4530 : end do
4531 : end do
4532 : end do
4533 4414 : dtset%nbandhf=nband1
4534 : else
4535 0 : write(msg, '(a,i0,3a)' )'occopt=',occopt,' not allowed.',ch10,'Action: correct your input file.'
4536 0 : ABI_ERROR(msg)
4537 : end if
4538 : end if
4539 :
4540 : ! Initialize Berry phase vectors
4541 : ! Should check that nberry is smaller than 20
4542 6959 : if(berryopt>0 .and. nberry>0)then
4543 26 : call intagm(dprarr,intarr,jdtset,marr,3*nberry,string(1:lenstr),'kberry',tread,'INT')
4544 26 : if(tread==1) dtset%kberry(1:3,1:nberry)=reshape(intarr(1:3*nberry), [3,nberry])
4545 : end if
4546 :
4547 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'ddamp',tread,'DPR')
4548 6959 : if (tread==1) dtset%ddamp = dprarr(1)
4549 :
4550 6959 : call intagm(dprarr,intarr,jdtset,marr,3,string(1:lenstr),'polcen',tread,'DPR')
4551 6959 : if (tread==1) dtset%polcen(1:3) = dprarr(1:3)
4552 :
4553 6959 : call intagm(dprarr,intarr,jdtset,marr,ntypat,string(1:lenstr),'densty',tread,'DPR')
4554 7047 : if(tread==1) dtset%densty(1:ntypat,1)=dprarr(1:ntypat)
4555 :
4556 6959 : call intagm(dprarr,intarr,jdtset,marr,npsp,string(1:lenstr),'so_psp',tread,'INT')
4557 7156 : if (tread==1.and.dtset%usepaw==0) dtset%so_psp(1:npsp) = intarr(1:npsp)
4558 :
4559 : ! LOTF variables
4560 : #if defined HAVE_LOTF
4561 : if(dtset%ionmov==23) then
4562 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'lotf_classic',tread,'INT')
4563 : if(tread==1) dtset%lotf_classic=intarr(1)
4564 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'lotf_nitex',tread,'INT')
4565 : if(tread==1) dtset%lotf_nitex=intarr(1)
4566 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'lotf_nneigx',tread,'INT')
4567 : if(tread==1) dtset%lotf_nneigx=intarr(1)
4568 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'lotf_version',tread,'INT')
4569 : if(tread==1) dtset%lotf_version=intarr(1)
4570 : end if
4571 : #endif
4572 :
4573 : !Read input variables related to Projected Local Orbitals Wannier functions (plowan)
4574 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'plowan_bandi',tread,'INT')
4575 6959 : if(tread==1) dtset%plowan_bandi=intarr(1)
4576 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'plowan_bandf',tread,'INT')
4577 6959 : if(tread==1) dtset%plowan_bandf=intarr(1)
4578 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'plowan_realspace',tread,'INT')
4579 6959 : if(tread==1) dtset%plowan_realspace=intarr(1)
4580 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'plowan_natom',tread,'INT')
4581 6959 : if(tread==1) dtset%plowan_natom=intarr(1)
4582 6959 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'plowan_nt',tread,'INT')
4583 6959 : if(tread==1) dtset%plowan_nt=intarr(1)
4584 :
4585 : ! if (dtset%plowan_compute>0) then
4586 6959 : call intagm(dprarr,intarr,jdtset,marr,3*dtset%plowan_nt,string(1:lenstr),'plowan_it',tread,'INT')
4587 6959 : if(tread==1) dtset%plowan_it(1:3*dtset%plowan_nt)=intarr(1:3*dtset%plowan_nt)
4588 :
4589 6959 : call intagm(dprarr,intarr,jdtset,marr,dtset%plowan_natom,string(1:lenstr),'plowan_iatom',tread,'INT')
4590 6959 : if(tread==1) dtset%plowan_iatom(1:dtset%plowan_natom)=intarr(1:dtset%plowan_natom)
4591 :
4592 6959 : call intagm(dprarr,intarr,jdtset,marr,dtset%plowan_natom,string(1:lenstr),'plowan_nbl',tread,'INT')
4593 6959 : if(tread==1) dtset%plowan_nbl(1:dtset%plowan_natom)=intarr(1:dtset%plowan_natom)
4594 61731 : sumnbl=sum(dtset%plowan_nbl(:))
4595 :
4596 6959 : call intagm(dprarr,intarr,jdtset,marr,sumnbl,string(1:lenstr),'plowan_lcalc',tread,'INT')
4597 6959 : if(tread==1) dtset%plowan_lcalc(1:sumnbl)=intarr(1:sumnbl)
4598 :
4599 6959 : call intagm(dprarr,intarr,jdtset,marr,sumnbl,string(1:lenstr),'plowan_projcalc',tread,'INT')
4600 6959 : if(tread==1) dtset%plowan_projcalc(1:sumnbl)=intarr(1:sumnbl)
4601 : ! end if
4602 :
4603 :
4604 6959 : if ((dtset%ucrpa > 0 .and. dtset%plowan_compute >=0 )) then
4605 : ! dtset%plowan_natom=1
4606 : ! dtset%plowan_nbl(:)=1
4607 0 : dtset%plowan_nt=1
4608 0 : dtset%plowan_it(:)=0
4609 0 : dtset%plowan_realspace=1
4610 : ! call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'dmft_t2g',tread,'INT')
4611 : ! if(tread==1) dtset%dmft_t2g=intarr(1)
4612 : ! do iatom=1,dtset%natom
4613 : ! lpawu=dtset%lpawu(dtset%typat(iatom))
4614 : ! if (lpawu/=-1) then
4615 : ! dtset%plowan_lcalc(:)=lpawu
4616 : ! dtset%plowan_iatom(:)=iatom
4617 : ! dtset%plowan_projcalc(:)=-2
4618 : ! end if
4619 : ! end do
4620 : ! dtset%plowan_bandi=dtset%dmftbandi
4621 : ! dtset%plowan_bandf=dtset%dmftbandf
4622 : ! if (dtset%nbandkss /= 0 .and. dtset%usedmft/=0) then
4623 : ! dtset%plowan_compute=1
4624 : ! dtset%usedmft=0
4625 : ! else if (dtset%optdriver==3) then
4626 : ! dtset%plowan_compute=10
4627 : ! else if(dtset%optdriver==4) then
4628 : ! dtset%plowan_compute=10
4629 : ! end if
4630 : end if
4631 :
4632 : ! band range for self-energy sum
4633 6959 : call intagm(dprarr, intarr, jdtset, marr, 2, string(1:lenstr), 'sigma_bsum_range', tread, 'INT')
4634 6959 : if (tread == 1) then
4635 6 : dtset%sigma_bsum_range = intarr(1:2)
4636 6 : ABI_CHECK(all(dtset%sigma_bsum_range > 0), "sigma_bsum_range cannot be negative")
4637 2 : ABI_CHECK(dtset%sigma_bsum_range(2) >= dtset%sigma_bsum_range(1), "sigma_bsum_range(2) must be >= (1)")
4638 : end if
4639 :
4640 : ! band range for self-energy corrections.
4641 6959 : call intagm(dprarr, intarr, jdtset, marr, 2, string(1:lenstr), 'sigma_erange', tread, 'ENE')
4642 6959 : if (tread == 1) then
4643 57 : dtset%sigma_erange = dprarr(1:2)
4644 : !if (all(dtset%sigma_erange < zero) .and. .not. tread_dipdip == 1) dtset%dipdip = 0
4645 : end if
4646 :
4647 : ! IBZ k-points for transport calculation in terms of transport_ngkpt
4648 6959 : call intagm(dprarr, intarr, jdtset, marr, 3, string(1:lenstr), 'transport_ngkpt', tread, 'INT')
4649 6962 : if (tread == 1) dtset%transport_ngkpt = intarr(1:3)
4650 :
4651 : ! IBZ k-points for electron self-energy given in terms of sigma_ngkpt
4652 6959 : call intagm(dprarr, intarr, jdtset, marr, 3, string(1:lenstr), 'sigma_ngkpt', tread, 'INT')
4653 :
4654 6959 : if (tread == 1) then
4655 : ! sigma_ngkpt mode --> initialize shifts, provide default if not given in input
4656 : ! Consistency check: nkptgw must be zero, sigma_erange should not be given.
4657 8 : ABI_CHECK(dtset%nkptgw == 0, "nkptgw and sigma_ngkpt are mutually exclusive.")
4658 :
4659 32 : dtset%sigma_ngkpt = intarr(1:3)
4660 8 : call intagm(dprarr, intarr, jdtset, marr, 1, string(1:lenstr), 'sigma_nshiftk', tread, 'INT')
4661 8 : if (tread == 1) dtset%sigma_nshiftk = intarr(1)
4662 8 : if (dtset%sigma_nshiftk < 1 .or. dtset%sigma_nshiftk > MAX_NSHIFTK ) then
4663 : write(msg, '(a,i0,2a,i0,3a)' ) &
4664 0 : 'The only allowed values of nshiftk are between 1 and ',MAX_NSHIFTK,ch10,&
4665 0 : 'while it is found to be ',dtset%sigma_nshiftk,'.',ch10,&
4666 0 : 'Action: change the value of sigma_nshiftk in your input file, or change kptopt.'
4667 0 : ABI_ERROR(msg)
4668 : end if
4669 :
4670 8 : call intagm(dprarr, intarr, jdtset, marr, 3*dtset%sigma_nshiftk, string(1:lenstr), 'sigma_shiftk', tread, 'DPR')
4671 : ! Yes, I know that multidatasets will likely crash if sigma_nshiftk changes...
4672 56 : ABI_CALLOC(dtset%sigma_shiftk, (3, dtset%sigma_nshiftk))
4673 8 : if (tread == 1) then
4674 14 : dtset%shiftk(:,1:dtset%sigma_nshiftk) = reshape(dprarr(1:3*dtset%sigma_nshiftk), [3,dtset%sigma_nshiftk])
4675 : end if
4676 : end if
4677 :
4678 6959 : call intagm(dprarr, intarr, jdtset, marr, 1, string(1:lenstr), "wfk_task", tread, 'KEY', key_value=key_value)
4679 6959 : if (tread==1) dtset%wfk_task = str2wfktask(tolower(key_value))
4680 6959 : if (dtset%optdriver == RUNL_WFK .and. dtset%wfk_task == WFK_TASK_NONE) then
4681 0 : ABI_ERROR(sjoin("A valid wfk_task must be specified when optdriver= ", itoa(dtset%optdriver), ", Received:", key_value))
4682 : end if
4683 :
4684 6959 : if (dtset%use_gbt /= 0) then
4685 8 : call intagm(dprarr, intarr, jdtset, marr, 3, string(1:lenstr), 'qgbt', tread_qgbt, 'DPR')
4686 32 : if (tread_qgbt == 1) dtset%qgbt(1:3) = dprarr(1:3)
4687 8 : call intagm(dprarr, intarr, jdtset, marr, 3, string(1:lenstr), 'qgbt_cart', tread_cart, 'DPR')
4688 8 : if (tread_qgbt ==1 .and. tread_cart == 1) then
4689 0 : ABI_ERROR("Both 'qgbt' and 'qgbt_cart' are defined, choose to define only one of these.")
4690 8 : else if (tread_cart == 1) then
4691 0 : dtset%qgbt_cart = dprarr(1:3)
4692 0 : call mkrdim(dtset%acell_orig(1:3,1),dtset%rprim_orig(1:3,1:3,1),rprimd)
4693 0 : dtset%qgbt(1:3) = MATMUL(TRANSPOSE(rprimd)/two_pi, dtset%qgbt_cart)
4694 : end if
4695 : end if
4696 :
4697 6959 : ABI_FREE(intarr)
4698 6959 : ABI_FREE(dprarr)
4699 :
4700 6959 : if (dtset%nqptdm == -1) then
4701 0 : cryst = dtset%get_crystal(1)
4702 : !call cryst%print(mode_paral='COLL')
4703 0 : call Kmesh%init(Cryst, dtset%nkpt, dtset%kptns, Dtset%kptopt, wrap_1zone=.FALSE.)
4704 :
4705 : ! Some required information are not filled up inside kmesh_init
4706 : ! So doing it here, even though it is not clean
4707 0 : Kmesh%kptrlatt(:,:) = Dtset%kptrlatt(:,:)
4708 0 : Kmesh%nshift = Dtset%nshiftk
4709 0 : ABI_MALLOC(Kmesh%shift, (3, Kmesh%nshift))
4710 0 : Kmesh%shift(:,:) = Dtset%shiftk(:,1:Dtset%nshiftk)
4711 : !call Kmesh%print("K-mesh for the wavefunctions",ab_out, dtset%prtvol)
4712 0 : call Qmesh%find_qmesh(Cryst, Kmesh)
4713 0 : if (my_rank == master) then
4714 0 : NCF_CHECK(nctk_write_ibz("qptdms.nc", qmesh%ibz, qmesh%wt))
4715 : end if
4716 0 : call xmpi_barrier(comm)
4717 0 : ABI_ERROR_NODUMP("Aborting now")
4718 : end if
4719 :
4720 6959 : call timab(191,2,tsec)
4721 :
4722 6959 : end subroutine invars2
4723 : !!***
4724 :
4725 : end module m_invars2
4726 : !!***
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