Line data Source code
1 : !--------------------------------------------------------------------------------
2 : ! Copyright (c) 2016 Peter Grünberg Institut, Forschungszentrum Jülich, Germany
3 : ! This file is part of FLEUR and available as free software under the conditions
4 : ! of the MIT license as expressed in the LICENSE file in more detail.
5 : !--------------------------------------------------------------------------------
6 :
7 : MODULE m_wann_postproc
8 : CONTAINS
9 0 : SUBROUTINE wann_postproc(&
10 : DIMENSION,stars,vacuum,atoms,sphhar,input,kpts,sym,mpi,&
11 : lapw,oneD,noco,cell,vTot,enpara,sliceplot,eig_id,l_real,&
12 : wann, fullnkpts, l_proj,ef,l_sgwf,fullnqpts)
13 : ! < fermi_weights)
14 :
15 : !***********************************************
16 : ! Collection of those subroutines which may
17 : ! be called after the Wannier functions have
18 : ! been computed.
19 : ! Frank Freimuth
20 : !***********************************************
21 : USE m_types
22 : USE m_wann_dipole
23 : USE m_wann_dipole2
24 : USE m_wann_wannierize
25 : USE m_wann_hopping
26 : USE m_wann_plot_um_dat
27 : USE m_wannier_to_lapw
28 : USE m_wann_plot_from_lapw
29 : USE m_wann_nabla_rs
30 : USE m_wann_pauli_rs
31 : USE m_wann_nabla_pauli_rs
32 : USE m_wann_socmat_rs
33 : USE m_wann_perpmag_rs
34 : USE m_types
35 : USE m_wann_wigner_seitz
36 : USE m_wann_get_mp
37 : USE m_wann_get_kpts
38 : USE m_wann_fft4
39 : USE m_wann_fft5
40 : USE m_wann_rmat
41 : USE m_wann_nocoplot
42 : #ifdef CPP_TOPO
43 : USE m_wann_torque_rs
44 : USE m_wann_offdiposop_rs
45 : USE m_wann_fft6
46 : USE m_wann_fft3
47 : USE m_wann_nedrho
48 : #endif
49 :
50 : #ifdef DCPP_WANN_EXT
51 : USE m_wannier_to_lapw_kpts
52 : USE m_wannier_lapw_gfleur
53 : #endif
54 : IMPLICIT NONE
55 :
56 : TYPE(t_dimension),INTENT(IN) :: DIMENSION
57 : TYPE(t_stars),INTENT(IN) :: stars
58 : TYPE(t_vacuum),INTENT(IN) :: vacuum
59 : TYPE(t_atoms),INTENT(IN) :: atoms
60 : TYPE(t_sphhar),INTENT(IN) :: sphhar
61 : TYPE(t_input),INTENT(IN) :: input
62 : TYPE(t_kpts),INTENT(IN) :: kpts
63 : TYPE(t_sym),INTENT(IN) :: sym
64 : TYPE(t_mpi),INTENT(IN) :: mpi
65 : TYPE(t_lapw),INTENT(IN) :: lapw
66 : TYPE(t_oneD),INTENT(IN) :: oneD
67 : TYPE(t_noco),INTENT(IN) :: noco
68 : TYPE(t_cell),INTENT(IN) :: cell
69 : TYPE(t_potden),INTENT(IN) :: vTot
70 : TYPE(t_enpara),INTENT(IN) :: enpara
71 : type(t_sliceplot),INTENT(IN) :: sliceplot
72 :
73 : TYPE(t_wann), INTENT(in) :: wann
74 : LOGICAL, INTENT(in) :: l_real
75 : INTEGER, INTENT(in) :: eig_id
76 : INTEGER, INTENT(in) :: fullnkpts,fullnqpts
77 : LOGICAL, INTENT(in) :: l_proj
78 : REAL, INTENT (in) :: ef
79 : LOGICAL, INTENT (in) :: l_sgwf
80 : ! real,intent(inout) :: fermi_weights(:,:,:) !(dimension%neigd,nkptd,jspd)
81 :
82 : CHARACTER(len=12) :: fending
83 : INTEGER :: i,nkpts,ikpt,nkqpts,iqpt
84 : REAL :: delta3,time_lapw_expand,delta2,time_lapw_plot
85 : LOGICAL :: l_need_fft,l_file
86 : INTEGER :: hopmin_z,hopmax_z
87 : INTEGER :: hopmin_y,hopmax_y
88 : INTEGER :: hopmin_x,hopmax_x
89 : INTEGER :: ii
90 : INTEGER :: rvecnum,rvecind,num(3),int_dummy
91 0 : INTEGER,ALLOCATABLE :: rvec(:,:),ndegen(:)
92 : REAL :: scale
93 : REAL,ALLOCATABLE :: kpoints(:,:)!(3,fullnkpts)
94 : INTEGER :: r1,r2,r3,spinspin,num_angl
95 : LOGICAL :: l_nocosoc
96 :
97 0 : ALLOCATE(kpoints(3,fullnkpts))
98 0 : l_nocosoc=.FALSE.
99 0 : IF(noco%l_soc)l_nocosoc=.TRUE.
100 0 : IF(noco%l_noco)l_nocosoc=.TRUE.
101 :
102 : !***************************************************
103 : ! Read in the kpoints from w90kpts or kpts.
104 : !***************************************************
105 : CALL wann_get_kpts(input,kpts,&
106 : wann%l_bzsym,input%film,oneD%odi%d1,.FALSE.,&
107 0 : nkpts,kpoints)
108 0 : IF (nkpts /= fullnkpts)&
109 : CALL juDFT_error ('mismatch in number of kpoints',&
110 0 : calledby="wann_postproc")
111 :
112 : CALL wann_get_kpts(input,kpts,&
113 : wann%l_bzsym,input%film,oneD%odi%d1,.TRUE.,&
114 0 : nkpts,kpoints)
115 : !*********************************************************
116 : ! Find out the structure of k-point set.
117 : !*********************************************************
118 : CALL wann_get_mp(&
119 : fullnkpts,kpoints,&
120 0 : num)
121 :
122 0 : IF(wann%l_wannierize.AND.mpi%irank==0)THEN
123 : #ifndef CPP_WANN
124 0 : WRITE(*,*) 'At this point a wannierization has to be performed'
125 0 : WRITE(*,*) 'but the Wannier90 library is not linked!'
126 : CALL juDFT_error ('Wannierization without Wannier90 library',&
127 0 : calledby="wann_postproc")
128 : #else
129 : CALL wann_wannierize(&
130 : input%film,wann%l_bzsym,input%jspins,&
131 : atoms%nat,atoms%pos,cell%amat,cell%bmat,atoms%ntype,atoms%neq,atoms%zatom)
132 : #endif
133 : ENDIF
134 :
135 0 : IF(wann%l_dipole2.AND.mpi%irank==0)THEN
136 : CALL wann_dipole2(&
137 : input%jspins,atoms%pos,cell%omtil,atoms%nat,&
138 0 : (noco%l_soc.OR.noco%l_noco))
139 : ENDIF
140 :
141 0 : IF(wann%l_dipole.AND.mpi%irank==0)THEN
142 : CALL wann_dipole(&
143 : input%jspins,cell%omtil,atoms%nat,atoms%pos,cell%amat,&
144 0 : atoms%ntype,atoms%neq,atoms%zatom)
145 : ENDIF
146 :
147 : #ifdef CPP_TOPO
148 : IF(wann%l_nedrho.AND.mpi%irank==0)THEN
149 : CALL wann_nedrho(&
150 : fullnkpts,cell%area,ef,&
151 : fermi_weights)
152 : ENDIF
153 : #endif
154 :
155 0 : IF(wann%l_byenergy) i=3
156 0 : IF(wann%l_bynumber) i=2
157 0 : IF(wann%l_byindex) i=1
158 :
159 0 : IF(wann%l_plotw90)THEN
160 : CALL juDFT_error("not in this version",&
161 0 : calledby ="wann_postproc")
162 :
163 : ! call wann_plotw90(i,wann%band_min,wann%band_max,numbands,nwfs,
164 : ! > atoms%l_dulo,noco%l_noco,noco%l_ss,atoms%lmaxd,atoms%ntype,
165 : ! > dimension%neigd,atoms%nat,sym%nop,dimension%nvd,jspd,dimension%nbasfcn,atoms%llod,atoms%nlod,atoms%ntype,
166 : ! > nwdd,cell%omtil,atoms%nlo,atoms%llo,atoms%lapw_l,sym%invtab,sym%mrot,atoms%ngopr,atoms%neq,atoms%lmax,
167 : ! > atoms%invsat,atoms%invsatnr,kpts%nkpt,atoms%taual,atoms%rmt,cell%amat,cell%bmat,cell%bbmat,noco%alph,
168 : ! > noco%beta,noco%qss,stars%sk2,stars%phi2,oneD%odi,oneD%ods,mpi%irank,mpi%isize,stars%ng3,vacuum%nmzxyd,vacuum%nmzd,
169 : ! > size(atoms%rmsh,1),sphhar%nlhd,stars%ng3,vacuum%nvac,sym%invs,sym%invs2,input%film,sphhar%nlh,atoms%jri,sphhar%ntypsd,
170 : ! > atoms%ntypsy,input%jspins,kpts%nkpt,atoms%dx,stars%ng2,atoms%rmsh,sliceplot%e1s,sliceplot%e2s,atoms%ulo_der,
171 : ! > stars%ustep,stars%ig,stars%mx1,stars%mx2,stars%mx3,stars%rgphs,sliceplot%slice,sliceplot%kk,sliceplot%nnne,
172 : ! > cell%z1,dimension%nv2d,vacuum%nmzxy,vacuum%nmz,vacuum%delz,stars%ig2,cell%area,sym%tau,atoms%zatom,stars%ng2,sym%nop2,
173 : ! > cell%volint,sym%symor,atoms%pos,ef,wann%l_bzsym,irecl)
174 :
175 : ENDIF
176 :
177 0 : l_need_fft=.FALSE.
178 : IF(wann%l_hopping.OR.wann%l_nablars.OR.&
179 : wann%l_nablapaulirs.OR.wann%l_pauli.OR.&
180 : wann%l_perpmagrs.OR.wann%l_socmatrs.OR.&
181 : wann%l_torquers.OR.wann%l_offdiposoprs.OR.&
182 : wann%l_socspicomrs.OR.wann%l_spindisprs.OR.&
183 : wann%l_anglmomrs .OR.wann%l_perturbrs.OR.&
184 0 : wann%l_orbcomprs.OR.wann%l_rmat)l_need_fft=.TRUE.
185 :
186 0 : IF(l_need_fft.AND.mpi%irank==0)THEN
187 :
188 : IF(.FALSE.)THEN !specify r-mesh by its boundaries
189 : hopmin_z=-5;hopmax_z=5
190 : hopmin_x=0;hopmax_x=0
191 : hopmin_y=0;hopmax_y=0
192 : rvecnum=(hopmax_z-hopmin_z+1)
193 : IF(.NOT.oneD%odi%d1.AND.input%film)THEN
194 : hopmin_x=-5;hopmax_x=5
195 : hopmin_y=-5;hopmax_y=5
196 : hopmin_z=0; hopmax_z=0
197 : ELSE
198 : hopmin_x=-5;hopmax_x=5
199 : hopmin_y=-5;hopmax_y=5
200 : ENDIF
201 : rvecnum= (hopmax_z-hopmin_z+1)
202 : rvecnum=rvecnum*(hopmax_y-hopmin_y+1)
203 : rvecnum=rvecnum*(hopmax_x-hopmin_x+1)
204 :
205 : ALLOCATE(rvec(3,rvecnum))
206 : rvecind=0
207 : DO r3=hopmin_z,hopmax_z
208 : DO r2=hopmin_y,hopmax_y
209 : DO r1=hopmin_x,hopmax_x
210 : rvecind=rvecind+1
211 : IF (rvecind > rvecnum)&
212 : CALL juDFT_error ('mismatch in number of kpoints',&
213 : calledby="wann_postproc")
214 :
215 : rvec(1,rvecind)=r1
216 : rvec(2,rvecind)=r2
217 : rvec(3,rvecind)=r3
218 : ENDDO !r1
219 : ENDDO !r2
220 : ENDDO !r3
221 : ELSE !determine optimal r-mesh
222 : CALL wann_wigner_seitz(&
223 : .TRUE.,num,cell%amat,0,&
224 0 : rvecnum,rvec,ndegen)
225 0 : ALLOCATE(rvec(3,rvecnum))
226 0 : ALLOCATE(ndegen(rvecnum))
227 : CALL wann_wigner_seitz(&
228 : .FALSE.,num,cell%amat,rvecnum,&
229 0 : int_dummy,rvec,ndegen)
230 :
231 0 : OPEN(333,file='wig_vectors',recl=1000)
232 0 : DO ii=1,rvecnum
233 0 : WRITE(333,*)ii,rvec(1,ii),rvec(2,ii),rvec(3,ii),&
234 0 : ndegen(ii)
235 : ENDDO
236 0 : CLOSE(333)
237 :
238 : ENDIF
239 :
240 : ENDIF
241 :
242 0 : IF(wann%l_hopping.AND.mpi%irank==0) THEN
243 : CALL wann_hopping(&
244 : rvecnum,rvec,kpoints,&
245 : input%jspins,fullnkpts,wann%l_bzsym,input%film,oneD%odi%d1,&
246 : l_nocosoc,wann%band_min,wann%band_max,&
247 : DIMENSION%neigd,wann%l_socmmn0,wann%l_ndegen,ndegen,&
248 0 : wann%wan90version,wann%l_unformatted)
249 : ENDIF
250 :
251 0 : IF(wann%l_nablars.AND.mpi%irank==0) THEN
252 : CALL wann_nabla_rs(&
253 : rvecnum,rvec,kpoints,&
254 : input%jspins,fullnkpts,wann%l_bzsym,input%film,oneD%odi%d1,&
255 : noco%l_soc,wann%band_min,wann%band_max,&
256 : DIMENSION%neigd,.FALSE.,&
257 0 : wann%wan90version)
258 : ENDIF
259 :
260 0 : IF(wann%l_orbcomprs.AND.mpi%irank==0)THEN
261 0 : num_angl=9
262 0 : IF(wann%l_oc_f)num_angl=16
263 : CALL wann_fft5(&
264 : .FALSE.,&
265 : num_angl,wann%oc_num_orbs,&
266 : 'WF1.orbcomp','orbcomp.1',&
267 : rvecnum,rvec,kpoints,&
268 : 1,fullnkpts,input%film,&
269 : noco%l_soc,wann%band_min,wann%band_max,DIMENSION%neigd,&
270 0 : wann%wan90version)
271 0 : IF( input%jspins.EQ.2 )THEN
272 0 : spinspin=2
273 0 : IF(noco%l_soc.OR.noco%l_noco)spinspin=1
274 : CALL wann_fft5(&
275 : .FALSE.,&
276 : num_angl,wann%oc_num_orbs,&
277 : 'WF2.orbcomp','orbcomp.2',&
278 : rvecnum,rvec,kpoints,&
279 : spinspin,fullnkpts,input%film,&
280 : noco%l_soc,wann%band_min,wann%band_max,DIMENSION%neigd,&
281 0 : wann%wan90version)
282 : ENDIF
283 : ENDIF
284 :
285 0 : IF(wann%l_rmat)THEN
286 : CALL wann_rmat(&
287 : cell%bmat,cell%amat,&
288 : rvecnum,rvec,kpoints,&
289 : input%jspins,fullnkpts,wann%l_bzsym,input%film,oneD%odi%d1,&
290 : l_nocosoc,wann%band_min,wann%band_max,&
291 0 : DIMENSION%neigd,.FALSE.,wann%wan90version)
292 : ENDIF
293 :
294 :
295 0 : IF(wann%l_anglmomrs.AND.mpi%irank==0)THEN
296 : CALL wann_fft4(&
297 : 'WF1.anglmom',&
298 : 'anglmomrs.1',.FALSE.,&
299 : rvecnum,rvec,kpoints,&
300 : input%jspins,fullnkpts,wann%l_bzsym,input%film,oneD%odi%d1,&
301 : noco%l_soc,wann%band_min,wann%band_max,DIMENSION%neigd,&
302 0 : .FALSE.,wann%wan90version)
303 : ENDIF
304 :
305 : #ifdef CPP_TOPO
306 : IF(wann%l_offdiposoprs.AND.mpi%irank==0)THEN
307 : CALL wann_offdiposop_rs(&
308 : rvecnum,rvec,kpoints,&
309 : input%jspins,fullnkpts,wann%l_bzsym,input%film,oneD%odi%d1,&
310 : noco%l_soc,wann%band_min,wann%band_max,DIMENSION%neigd,&
311 : .FALSE.)
312 : ENDIF
313 :
314 : IF(wann%l_spindisprs.AND.mpi%irank==0)THEN
315 : CALL wann_fft5(&
316 : rvecnum,rvec,kpoints,&
317 : input%jspins,fullnkpts,wann%l_bzsym,input%film,oneD%odi%d1,&
318 : noco%l_soc,wann%band_min,wann%band_max,DIMENSION%neigd,&
319 : .FALSE.)
320 : ENDIF
321 :
322 : IF(wann%l_perturbrs.AND.mpi%irank==0)THEN
323 : CALL wann_fft3(&
324 : 'WF1.perturb' ,'perturbrs.1' ,.FALSE.,&
325 : rvecnum,rvec,kpoints,&
326 : input%jspins,fullnkpts,wann%l_bzsym,input%film,oneD%odi%d1,&
327 : noco%l_soc,wann%band_min,wann%band_max,DIMENSION%neigd,&
328 : .FALSE.)
329 : ENDIF
330 :
331 : IF(wann%l_socspicomrs.AND.mpi%irank==0)THEN
332 : IF(noco%l_soc)THEN
333 : CALL wann_fft4(&
334 : 'WF1.socspicom','socspicomrs.1',.TRUE.,&
335 : rvecnum,rvec,kpoints,&
336 : input%jspins,fullnkpts,wann%l_bzsym,input%film,oneD%odi%d1,&
337 : noco%l_soc,wann%band_min,wann%band_max,DIMENSION%neigd,&
338 : .FALSE.)
339 : ELSE
340 : CALL wann_fft6(&
341 : rvecnum,rvec,kpoints,&
342 : input%jspins,fullnkpts,wann%l_bzsym,input%film,oneD%odi%d1,&
343 : noco%l_soc,wann%band_min,wann%band_max,DIMENSION%neigd,&
344 : .FALSE.)
345 : ENDIF
346 : ENDIF
347 :
348 :
349 :
350 : IF(wann%l_torquers.AND.mpi%irank==0) THEN
351 : CALL wann_torque_rs(&
352 : atoms%ntype,atoms%neq,rvecnum,rvec,kpoints,&
353 : input%jspins,fullnkpts,wann%l_bzsym,input%film,oneD%odi%d1,&
354 : noco%l_soc,wann%band_min,wann%band_max,&
355 : DIMENSION%neigd,.FALSE.)
356 : ENDIF
357 : #endif
358 0 : IF (wann%l_nablapaulirs.AND.mpi%irank==0)THEN
359 : CALL wann_nabla_pauli_rs(&
360 : rvecnum,rvec,kpoints,&
361 : input%jspins,fullnkpts,wann%l_bzsym,input%film,oneD%odi%d1,&
362 : noco%l_soc,wann%band_min,wann%band_max,&
363 0 : DIMENSION%neigd,.FALSE.,wann%wan90version)
364 : ENDIF
365 :
366 0 : IF (wann%l_pauli.AND.mpi%irank==0)THEN
367 : CALL wann_pauli_rs(&
368 : rvecnum,rvec,kpoints,&
369 : input%jspins,fullnkpts,wann%l_bzsym,input%film,oneD%odi%d1,&
370 : l_nocosoc,wann%band_min,wann%band_max,&
371 : DIMENSION%neigd,.FALSE.,wann%l_ndegen,ndegen,&
372 0 : wann%wan90version,wann%l_unformatted)
373 : ENDIF
374 :
375 0 : IF (wann%l_perpmagrs.AND.mpi%irank==0)THEN
376 : CALL wann_perpmag_rs(&
377 : rvecnum,rvec,kpoints,&
378 : input%jspins,fullnkpts,wann%l_bzsym,input%film,oneD%odi%d1,&
379 : noco%l_soc,wann%band_min,wann%band_max,&
380 : DIMENSION%neigd,.FALSE.,wann%l_ndegen,ndegen,wann%wan90version,&
381 0 : wann%l_unformatted)
382 : ENDIF
383 :
384 0 : IF (wann%l_socmatrs.AND.mpi%irank==0)THEN
385 : CALL wann_socmat_rs(&
386 : rvecnum,rvec,kpoints,&
387 : input%jspins,fullnkpts,wann%l_bzsym,input%film,oneD%odi%d1,&
388 : noco%l_soc,wann%band_min,wann%band_max,&
389 0 : DIMENSION%neigd,.FALSE.,wann%wan90version)
390 : ENDIF
391 :
392 0 : IF(wann%l_plot_umdat)THEN
393 : CALL wann_plot_um_dat(&
394 : DIMENSION,stars,vacuum,atoms,sphhar,input,sym,mpi,&
395 : lapw,oneD,noco,cell,vTot,enpara,eig_id,l_real,&
396 : mpi%mpi_comm,i,wann%band_min,wann%band_max,noco%l_soc,&
397 : atoms%l_dulo,noco%l_noco,noco%l_ss,atoms%lmaxd,atoms%ntype,&
398 : DIMENSION%neigd,atoms%nat,sym%nop,DIMENSION%nvd,input%jspins,DIMENSION%nbasfcn,atoms%llod,atoms%nlod,atoms%ntype,&
399 : cell%omtil,atoms%nlo,atoms%llo,atoms%lapw_l,sym%invtab,sym%mrot,atoms%ngopr,atoms%neq,atoms%lmax,&
400 : atoms%invsat,sym%invsatnr,kpts%nkpt,atoms%taual,atoms%rmt,cell%amat,cell%bmat,cell%bbmat,noco%alph,&
401 : noco%beta,noco%qss,stars%sk2,stars%phi2,oneD%odi,oneD%ods,mpi%irank,mpi%isize,stars%ng3,vacuum%nmzxyd,vacuum%nmzd,&
402 : SIZE(atoms%rmsh,1),sphhar%nlhd,stars%ng3,vacuum%nvac,sym%invs,sym%invs2,input%film,sphhar%nlh,atoms%jri,sphhar%ntypsd,&
403 : atoms%ntypsy,input%jspins,kpts%nkpt,atoms%dx,stars%ng2,atoms%rmsh,sliceplot%e1s,sliceplot%e2s,atoms%ulo_der,&
404 : stars%ustep,stars%ig,stars%mx1,stars%mx2,stars%mx3,stars%rgphs,sliceplot%slice,sliceplot%kk,sliceplot%nnne,&
405 : cell%z1,DIMENSION%nv2d,vacuum%nmzxy,vacuum%nmz,vacuum%delz,stars%ig2,cell%area,sym%tau,atoms%zatom,stars%ng2,sym%nop2,&
406 : cell%volint,sym%symor,atoms%pos,ef,wann%l_bzsym,wann%l_proj_plot,&
407 0 : wann%wan90version)
408 : ENDIF
409 :
410 :
411 0 : CALL CPU_TIME(delta2)
412 0 : IF(wann%l_lapw.AND.mpi%irank==0)THEN
413 : CALL wannier_to_lapw(&
414 : mpi%mpi_comm,eig_id,l_real,&
415 : input,lapw,oneD,noco,sym,cell,atoms,stars,vacuum,sphhar,&
416 : vTot,&
417 : noco%l_soc,wann%unigrid,i,wann%band_min,wann%band_max,&
418 : atoms%l_dulo,noco%l_noco,noco%l_ss,atoms%lmaxd,atoms%ntype,&
419 : DIMENSION%neigd,atoms%nat,sym%nop,DIMENSION%nvd,input%jspins,DIMENSION%nbasfcn,atoms%llod,atoms%nlod,atoms%ntype,&
420 : cell%omtil,atoms%nlo,atoms%llo,atoms%lapw_l,sym%invtab,sym%mrot,atoms%ngopr,atoms%neq,atoms%lmax,&
421 : atoms%invsat,sym%invsatnr,kpts%nkpt,atoms%taual,atoms%rmt,cell%amat,cell%bmat,cell%bbmat,noco%alph,&
422 : noco%beta,noco%qss,stars%sk2,stars%phi2,oneD%odi,oneD%ods,mpi%irank,mpi%isize,stars%ng3,vacuum%nmzxyd,vacuum%nmzd,&
423 : SIZE(atoms%rmsh,1),sphhar%nlhd,stars%ng3,vacuum%nvac,sym%invs,sym%invs2,input%film,sphhar%nlh,atoms%jri,sphhar%ntypsd,&
424 : atoms%ntypsy,input%jspins,kpts%nkpt,atoms%dx,stars%ng2,atoms%rmsh,sliceplot%e1s,sliceplot%e2s,atoms%ulo_der,&
425 : stars%ustep,stars%ig,stars%mx1,stars%mx2,stars%mx3,stars%rgphs,sliceplot%slice,sliceplot%kk,sliceplot%nnne,&
426 : cell%z1,DIMENSION%nv2d,vacuum%nmzxy,vacuum%nmz,vacuum%delz,stars%ig2,cell%area,sym%tau,atoms%zatom,stars%ng2,sym%nop2,&
427 : cell%volint,sym%symor,atoms%pos,ef,wann%l_bzsym,wann%l_proj_plot,&
428 0 : wann%wan90version)
429 : ENDIF
430 :
431 0 : IF(wann%l_lapw_kpts)THEN
432 : #ifdef DCPP_WANN_EXT
433 : CALL wannier_to_lapw_kpts(&
434 : unigrid,i,wann%band_min,wann%band_max,&
435 : atoms%l_dulo,noco%l_noco,noco%l_ss,atoms%lmaxd,atoms%ntype,&
436 : DIMENSION%neigd,atoms%nat,sym%nop,DIMENSION%nvd,input%jspins,DIMENSION%nbasfcn,atoms%llod,atoms%nlod,atoms%ntype,&
437 : nwdd,cell%omtil,atoms%nlo,atoms%llo,atoms%lapw_l,sym%invtab,sym%mrot,atoms%ngopr,atoms%neq,atoms%lmax,&
438 : atoms%invsat,sym%invsatnr,kpts%nkpt,atoms%taual,atoms%rmt,cell%amat,cell%bmat,cell%bbmat,noco%alph,&
439 : noco%beta,noco%qss,stars%sk2,stars%phi2,oneD%odi,oneD%ods,mpi%irank,mpi%isize,stars%ng3,vacuum%nmzxyd,vacuum%nmzd,&
440 : SIZE(atoms%rmsh,1),sphhar%nlhd,stars%ng3,vacuum%nvac,sym%invs,sym%invs2,input%film,sphhar%nlh,atoms%jri,sphhar%ntypsd,&
441 : atoms%ntypsy,input%jspins,kpts%nkpt,atoms%dx,stars%ng2,atoms%rmsh,sliceplot%e1s,sliceplot%e2s,atoms%ulo_der,&
442 : stars%ustep,stars%ig,stars%mx1,stars%mx2,stars%mx3,stars%rgphs,sliceplot%slice,sliceplot%kk,sliceplot%nnne,&
443 : cell%z1,DIMENSION%nv2d,vacuum%nmzxy,vacuum%nmz,vacuum%delz,stars%ig2,cell%area,sym%tau,atoms%zatom,stars%ng2,sym%nop2,&
444 : cell%volint,sym%symor,atoms%pos,ef,wann%l_bzsym,wann%l_proj_plot,irecl)
445 : #else
446 : CALL juDFT_error("not yet tested in this release",calledby&
447 0 : ="wann_postproc")
448 : #endif
449 : ENDIF
450 0 : IF(wann%l_lapw_gfleur)THEN
451 : #ifdef DCPP_WANN_EXT
452 : CALL wannier_lapw_gfleur(&
453 : gfthick,gfcut,i,wann%band_min,wann%band_max,&
454 : atoms%l_dulo,noco%l_noco,noco%l_ss,atoms%lmaxd,atoms%ntype,&
455 : DIMENSION%neigd,atoms%nat,sym%nop,DIMENSION%nvd,input%jspins,DIMENSION%nbasfcn,atoms%llod,atoms%nlod,atoms%ntype,&
456 : nwdd,cell%omtil,atoms%nlo,atoms%llo,atoms%lapw_l,sym%invtab,sym%mrot,atoms%ngopr,atoms%neq,atoms%lmax,&
457 : atoms%invsat,sym%invsatnr,kpts%nkpt,atoms%taual,atoms%rmt,cell%amat,cell%bmat,cell%bbmat,noco%alph,&
458 : noco%beta,noco%qss,stars%sk2,stars%phi2,oneD%odi,oneD%ods,mpi%irank,mpi%isize,stars%ng3,vacuum%nmzxyd,vacuum%nmzd,&
459 : SIZE(atoms%rmsh,1),sphhar%nlhd,stars%ng3,vacuum%nvac,sym%invs,sym%invs2,input%film,sphhar%nlh,atoms%jri,sphhar%ntypsd,&
460 : atoms%ntypsy,input%jspins,kpts%nkpt,atoms%dx,stars%ng2,atoms%rmsh,sliceplot%e1s,sliceplot%e2s,atoms%ulo_der,&
461 : stars%ustep,stars%ig,stars%mx1,stars%mx2,stars%mx3,stars%rgphs,sliceplot%slice,sliceplot%kk,sliceplot%nnne,&
462 : cell%z1,DIMENSION%nv2d,vacuum%nmzxy,vacuum%nmz,vacuum%delz,stars%ig2,cell%area,sym%tau,atoms%zatom,stars%ng2,sym%nop2,&
463 : cell%volint,sym%symor,atoms%pos,ef,wann%l_bzsym,wann%l_proj_plot,irecl)
464 : #else
465 : CALL juDFT_error("not yet tested in this release",calledby&
466 0 : ="wann_postproc")
467 : #endif
468 : ENDIF
469 :
470 0 : CALL CPU_TIME(delta3)
471 0 : time_lapw_expand=delta3-delta2
472 :
473 0 : CALL CPU_TIME(delta2)
474 0 : IF(wann%l_plot_lapw.AND.mpi%irank==0)THEN
475 : CALL juDFT_error("not yet tested in this release",calledby&
476 0 : ="wann_postproc")
477 : ! call wann_plot_from_lapw(
478 : ! > dimension%nv2d,input%jspins,oneD%odi,oneD%ods,stars%ng3,vacuum%nmzxyd,stars%ng2,
479 : ! > sphhar%ntypsd,
480 : ! > atoms%ntype,atoms%lmaxd,size(atoms%rmsh,1),atoms%nat,vacuum%nmzd,atoms%neq,stars%ng3,vacuum%nvac,
481 : ! > vacuum%nmz,vacuum%nmzxy,stars%ng2,sym%nop,sym%nop2,cell%volint,input%film,sliceplot%slice,sym%symor,
482 : ! > sym%invs,sym%invs2,cell%z1,vacuum%delz,atoms%ngopr,atoms%ntypsy,atoms%jri,atoms%pos,atoms%zatom,
483 : ! > atoms%lmax,sym%mrot,sym%tau,atoms%rmsh,sym%invtab,cell%amat,cell%bmat,cell%bbmat,sliceplot%nnne,sliceplot%kk,
484 : ! > atoms%nlod,atoms%llod,lmd,cell%omtil,atoms%nlo,atoms%llo)
485 : ENDIF
486 0 : CALL CPU_TIME(delta3)
487 0 : time_lapw_plot=delta3-delta2
488 :
489 0 : WRITE(6,*)"time_lapw_expand=",time_lapw_expand
490 0 : WRITE(6,*)"time_lapw_plot=",time_lapw_plot
491 :
492 0 : IF(wann%l_finishnocoplot.AND.mpi%irank==0) THEN
493 : ! write(*,*)'doing the UNK mixing'
494 : ! write(*,*)'noco%alph',noco%alph
495 : ! write(*,*)'noco%beta',noco%beta
496 : ! nkqpts=fullnkpts
497 : ! if(l_sgwf) nkqpts=fullnkpts*fullnqpts
498 : CALL wann_nocoplot(atoms,sliceplot%slice,sliceplot%nnne,&!nslibd&
499 : cell%amat,cell%bmat,fullnkpts,oneD%odi,input%film,&
500 : atoms%nat,atoms%ntype,SIZE(atoms%rmsh,1),atoms%ntype,atoms%neq,atoms%pos,&
501 : atoms%jri,atoms%rmsh,noco%alph,noco%beta,fullnqpts,noco%qss,&
502 0 : cell%z1,atoms%zatom)
503 : ENDIF
504 :
505 0 : END SUBROUTINE wann_postproc
506 : END MODULE m_wann_postproc
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