eigen.F90 27.3 KB
Newer Older
1
2
3
4
5
6
!--------------------------------------------------------------------------------
! Copyright (c) 2016 Peter Grünberg Institut, Forschungszentrum Jülich, Germany
! This file is part of FLEUR and available as free software under the conditions
! of the MIT license as expressed in the LICENSE file in more detail.
!--------------------------------------------------------------------------------

7
8
9
10
MODULE m_eigen
  use m_juDFT
CONTAINS
  SUBROUTINE eigen(mpi,stars,sphhar,atoms,obsolete,xcpot,&
11
       sym,kpts,dimension, vacuum, input, cell, enpara_in,banddos, noco,jij, oneD,hybrid,&
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
       it,eig_id,results)
    !*********************************************************************
    !     sets up and solves the eigenvalue problem for a basis of lapws.
    !
    ! nv,   nvd     ... actual length & dimension of EV without LO's
    ! nmat, nbasfcn                                   including LO's
    !        g. bihlmayer '96
    !**********************************************************************
    USE m_constants, ONLY : pi_const,sfp_const
    USE m_types
    USE m_lodpot
    USE m_tlmplm
    USE m_tlmplm_store
    USE m_apws
    USE m_hsmt
    USE m_hsint
    USE m_hsvac
    USE m_od_hsvac
    USE m_usetup
31
    USE m_pot_io
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
    USE m_eigen_diag
#ifdef CPP_NOTIMPLEMENTED
    USE m_symm_hf,  ONLY : symm_hf_nkpt_EIBZ
    USE m_gen_bz
    USE m_gen_wavf
    USE m_hsfock
    USE m_read_core
    USE m_subvxc
    USE m_gweig
    USE m_gw_qsgw
    USE m_checkolap
#endif
    USE m_hsefunctional
    USE m_hybridmix    , ONLY: amix_pbe0,amix_hf
    USE m_util
47
    USE m_icorrkeys
48
    USE m_eig66_io, ONLY : open_eig, write_eig, close_eig,read_eig
49
    USE m_xmlOutput
50
51
52
53
54
55
56
57
58
59
60
61
62

    IMPLICIT NONE
    TYPE(t_results),INTENT(INOUT):: results
    TYPE(t_xcpot),INTENT(IN)     :: xcpot
    TYPE(t_mpi),INTENT(IN)       :: mpi
    TYPE(t_dimension),INTENT(IN) :: dimension
    TYPE(t_oneD),INTENT(IN)      :: oneD
    TYPE(t_hybrid),INTENT(IN)    :: hybrid
    TYPE(t_enpara),INTENT(INOUT) :: enpara_in
    TYPE(t_obsolete),INTENT(IN)  :: obsolete
    TYPE(t_input),INTENT(IN)     :: input
    TYPE(t_vacuum),INTENT(IN)    :: vacuum
    TYPE(t_noco),INTENT(IN)      :: noco
63
    TYPE(t_banddos),INTENT(IN)   :: banddos
64
    TYPE(t_jij),INTENT(IN)       :: jij
Daniel Wortmann's avatar
Daniel Wortmann committed
65
    TYPE(t_sym),INTENT(IN)       :: sym  
66
67
68
69
70
71
72
73
74
75
76
    TYPE(t_stars),INTENT(IN)     :: stars
    TYPE(t_cell),INTENT(IN)      :: cell
    TYPE(t_kpts),INTENT(IN)      :: kpts
    TYPE(t_sphhar),INTENT(IN)    :: sphhar
    TYPE(t_atoms),INTENT(INOUT)  :: atoms !in u_setup n_u might be modified

#ifdef CPP_MPI
    INCLUDE 'mpif.h'
#endif
    !     ..
    !     .. Scalar Arguments ..
77
    INTEGER,INTENT(IN) :: it
78
79
80
81
82
83
    INTEGER,INTENT(INOUT):: eig_id
    !     ..
    !-odim
    !+odim
    !     ..
    !     .. Local Scalars ..
84
    INTEGER jsp,nk,nred,ne_all,n_u_in,ne_found
85
86
87
    INTEGER iter,ne,matsize  ,nrec,lh0
    INTEGER nspins,isp,l,i,j,err,gwc
    INTEGER mlotot,mlolotot,mlot_d,mlolot_d,nlot_d
Daniel Wortmann's avatar
Daniel Wortmann committed
88
    LOGICAL l_wu,lcal_qsgw,l_file,l_real,l_zref
89
90
91
    REAL evac_sv(dimension%jspd)
    INTEGER ::eig_id_hf=-1
    INTEGER :: nu=8
92
    
93
94
95
96
    !     ..
    !     .. Local Arrays ..
    INTEGER, PARAMETER :: lmaxb=3
    INTEGER, ALLOCATABLE :: matind(:,:),kveclo(:)
97
    INTEGER, ALLOCATABLE :: nv2(:)
98
    REAL,    ALLOCATABLE :: bkpt(:)
99
    REAL,    ALLOCATABLE :: eig(:)
100

101
102
    COMPLEX, ALLOCATABLE :: vpw(:,:),vzxy(:,:,:,:)
    COMPLEX, ALLOCATABLE :: vpwtot(:,:)
103
    REAL,    ALLOCATABLE :: vz(:,:,:),vr(:,:,:,:)
104
105
106
    REAL,    ALLOCATABLE :: vrtot(:,:,:,:)

    COMPLEX, ALLOCATABLE :: vs_mmp(:,:,:,:)
107
108
109
110
111
112
    TYPE(t_tlmplm)  :: td
    TYPE(t_usdus)   :: ud
    TYPE(t_lapw)    :: lapw
    Type(t_enpara)  :: enpara
    TYPE(t_zMat)    :: zMat
    TYPE(t_hamOvlp) :: hamOvlp
113
    !
Daniel Wortmann's avatar
Daniel Wortmann committed
114
    INTEGER fh,nn,n
115
116
117
118
119
120
121
122
    INTEGER ierr(3)

    !
    !     .. variables for HF or hybrid functional calculation ..
    !
    !      - scalar -
#ifdef CPP_NEVER
    INTEGER, INTENT(IN)     ::  maxlcutm,maxindxm,maxbasm
123
124
    INTEGER, INTENT(IN)     ::  maxindxp
    INTEGER, INTENT(IN)     ::  bands
125
    !     - arrays -
Daniel Wortmann's avatar
Daniel Wortmann committed
126
127
128
    INTEGER, INTENT(IN)     ::  nindxm(0:maxlcutm,atoms%ntype)
    INTEGER, INTENT(IN)     ::  lcutm(atoms%ntype)
    REAL   , INTENT(IN)     ::  basm(atoms%jmtd,maxindxm,0:maxlcutm,atoms%ntype)
129
130
131
132
133
134
135
136
137
138
139
140
141
#endif
    !     - local scalar -
    INTEGER                 ::  itype,ispin,isym,iisym
    INTEGER                 ::  indx,ic
    INTEGER                 ::  ll,lm,l1,l2
    INTEGER                 ::  lmaxcd
    INTEGER                 ::  maxindxc,mnobd
    INTEGER                 ::  maxfac
    INTEGER                 ::  maxbands
    LOGICAL                 ::  l_hybrid
    !     - local arrays -
#ifdef CPP_NEVER
    INTEGER                 ::  nobd(kpts%nkptf)
Daniel Wortmann's avatar
Daniel Wortmann committed
142
    INTEGER                 ::  lmaxc(atoms%ntype)
143
    INTEGER                 ::  g(3)
Daniel Wortmann's avatar
Daniel Wortmann committed
144
    INTEGER                 ::  nindxp(0:maxlcutm,atoms%ntype)
145
    INTEGER , ALLOCATABLE   ::  nkpt_EIBZ(:)
146
147
148
149
    INTEGER , ALLOCATABLE   ::  nindxc(:,:)
    INTEGER , ALLOCATABLE   ::  kveclo_eig(:,:)
    INTEGER , ALLOCATABLE   ::  nbasm(:)
    INTEGER                 ::  comm(kpts%nkpt),irank2(kpts%nkpt),isize2(kpts%nkpt)
Daniel Wortmann's avatar
Daniel Wortmann committed
150
151
152
    REAL                    ::  el_eig(0:atoms%lmaxd,atoms%ntype), ello_eig(atoms%nlod,atoms%ntype),rarr(3)
    REAL                    ::  bas1_MT(hybrid%maxindx,0:atoms%lmaxd,atoms%ntype)
    REAL                    ::  drbas1_MT(hybrid%maxindx,0:atoms%lmaxd,atoms%ntype)
153
154
155
156
157
158
159
    REAL,    ALLOCATABLE    ::  eig_c(:,:,:)
    REAL,    ALLOCATABLE    ::  core1(:,:,:,:),core2(:,:,:,:)
    REAL,    ALLOCATABLE    ::  gauntarr(:,:,:,:,:,:)
    REAL,    ALLOCATABLE    ::  sfac(:),fac(:)
    REAL,    ALLOCATABLE    ::  prodm(:,:,:,:)
    TYPE(PRODTYPE),ALLOCATABLE :: prod(:,:,:)
#endif
Daniel Wortmann's avatar
Daniel Wortmann committed
160
    INTEGER                 ::  ne_eig(kpts%nkpt),nbands(kpts%nkpt)
161
    REAL,    ALLOCATABLE    ::  eig_irr(:,:),vr0(:,:,:)
Daniel Wortmann's avatar
Daniel Wortmann committed
162
163
    REAL                    ::  bas1(atoms%jmtd,hybrid%maxindx,0:atoms%lmaxd,atoms%ntype)
    REAL                    ::  bas2(atoms%jmtd,hybrid%maxindx,0:atoms%lmaxd,atoms%ntype)
164
165

#ifdef CPP_MPI
Daniel Wortmann's avatar
Daniel Wortmann committed
166
    INTEGER   :: sndreqd,sndreq(mpi%isize*kpts%nkpt)
167
168
169
#endif
    !
    !
170
    ! --> Allocate
171
    !
Daniel Wortmann's avatar
Daniel Wortmann committed
172
173
174
175
176
177
178
179
    ALLOCATE ( ud%uloulopn(atoms%nlod,atoms%nlod,atoms%ntype,dimension%jspd),nv2(dimension%jspd) )
    ALLOCATE ( ud%ddn(0:atoms%lmaxd,atoms%ntype,dimension%jspd),eig(dimension%neigd),bkpt(3) )
    ALLOCATE ( ud%us(0:atoms%lmaxd,atoms%ntype,dimension%jspd),ud%uds(0:atoms%lmaxd,atoms%ntype,dimension%jspd) )
    ALLOCATE ( ud%dus(0:atoms%lmaxd,atoms%ntype,dimension%jspd),ud%duds(0:atoms%lmaxd,atoms%ntype,dimension%jspd))
    ALLOCATE ( ud%ulos(atoms%nlod,atoms%ntype,dimension%jspd),ud%dulos(atoms%nlod,atoms%ntype,dimension%jspd) )
    ALLOCATE ( ud%uulon(atoms%nlod,atoms%ntype,dimension%jspd),ud%dulon(atoms%nlod,atoms%ntype,dimension%jspd) )
   ! ALLOCATE ( enpara%ello(atoms%nlod,atoms%ntype,dimension%jspd) )
   ! ALLOCATE ( enpara%el(0:atoms%lmaxd,atoms%ntype,dimension%jspd),enpara%evac(2,dimension%jspd) )
180
181
182
183
184
185
186
    ALLOCATE ( lapw%k1(dimension%nvd,dimension%jspd),lapw%k2(dimension%nvd,dimension%jspd),lapw%k3(dimension%nvd,dimension%jspd),lapw%rk(dimension%nvd,dimension%jspd) )
    !
    ! --> some parameters first
    !
    !     determine the total number of lo's : nlotot
    !
    mlotot = 0 ; mlolotot = 0
Daniel Wortmann's avatar
Daniel Wortmann committed
187
188
189
    DO nn = 1, atoms%ntype
       mlotot = mlotot + atoms%nlo(nn)
       mlolotot = mlolotot + atoms%nlo(nn)*(atoms%nlo(nn)+1)/2
190
191
192
193
194
195
196
197
198
199
200
201
    ENDDO
    nlot_d = atoms%nlotot !max(atoms%nlotot,1)
    ALLOCATE ( kveclo(nlot_d) )
    !     ..
    nbands     = 0
    bas1 = 0 ; bas2 = 0
    l_hybrid   = (&
         xcpot%icorr == icorr_pbe0 .OR.&
         xcpot%icorr == icorr_hse  .OR.&
         xcpot%icorr == icorr_vhse .OR.&
         xcpot%icorr == icorr_hf   .OR.&
         xcpot%icorr == icorr_exx)
202
203
204
    l_real=sym%invs.and..not.noco%l_noco
    if (noco%l_soc.and.l_real.and.l_hybrid ) THEN
       CALL juDFT_error('hybrid functional + SOC + inv.symmetry is not tested', calledby='eigen')
205
    END IF
206

207
208
209
210
211
212
213
214
215
216
217
218
219
220
221
222
223
224
225
226
227
228
229
230
231
232
    !
    !  if gw = 1 or 2, we are in the first or second run of a GW  calculation
    !  if gw = 1 we just proceed as normal (one round),
    !  if gw = 2 it's the second run: write out the eigenfunctions and
    !  the matrix elements with the xc-potential (needs two rounds)
    !  if gw = 3 energy-independet hermitian self-energy is read in from file
    !            spex.qsgw, transformed to the APW basis, and SCF is performed
    !
    gwc = 1
    fh = 0
    !
    ! look, if WU diagonalisation
    !
    IF (it.LT.input%isec1) THEN
       IF (mpi%irank.eq.0) WRITE (6,FMT=8110) it,input%isec1
8110   FORMAT (' IT=',i4,'  ISEC1=',i4,' standard diagonalization')
       l_wu = .false.
    ELSE
       IF (mpi%irank.eq.0) WRITE (6,FMT=8120) it,input%isec1
8120   FORMAT (' IT=',i4,'  ISEC1=',i4,' reduced diagonalization')
       l_wu = .true.
    END IF
    !
    ! load potential from file pottot (=unit 8)
    !
    ALLOCATE ( vpw(stars%n3d,dimension%jspd),vzxy(vacuum%nmzxyd,oneD%odi%n2d-1,2,dimension%jspd) )
Daniel Wortmann's avatar
Daniel Wortmann committed
233
234
    ALLOCATE ( vz(vacuum%nmzd,2,4), vr(atoms%jmtd,0:sphhar%nlhd,atoms%ntype,dimension%jspd) )
    ALLOCATE ( vr0(atoms%jmtd,atoms%ntype,dimension%jspd) ) ; vr0 = 0
235
    IF (input%gw.eq.2) THEN
Daniel Wortmann's avatar
Daniel Wortmann committed
236
       ALLOCATE ( vpwtot(stars%n3d,dimension%jspd), vrtot(atoms%jmtd,0:sphhar%nlhd,atoms%ntype,dimension%jspd) )
237
238
239
240
241
242
       IF ( mpi%irank == 0 ) WRITE(6,'(A/A/A/A)')&
            &  'Info: vxc matrix elements for GW will be calculated in gw_vxc',&
            &  'Info: and stored in "vxc", the values obtained from the',&
            &  'Info: original implementation are saved to "vxc.old".'
    ENDIF
999 CONTINUE
243
244
    CALL readPotential(stars,vacuum,atoms,sphhar,input,sym,POT_ARCHIVE_TYPE_TOT_const,&
                       iter,vr,vpw,vz,vzxy)
245
246
    IF (mpi%irank.EQ.0) CALL openXMLElementFormPoly('iteration',(/'numberForCurrentRun','overallNumber      '/),(/it,iter/),&
                                                    reshape((/19,13,5,5/),(/2,2/)))
247
248
249
250
251
252
253
254
255
256
257
258
259
260
261
262

    !
    ! some modifications for gw-calculations
    !
    IF (input%gw.eq.2.and.gwc.eq.1) THEN
       vrtot(:,:,:,:)  = vr  ! store potential for subroutine gw_vxc
       vpwtot(:,:) = vpw !
    ENDIF

    IF (gwc==1) THEN
       vr0(:,:,:) = vr(:,0,:,:)
       lh0 = 1
    ELSE IF (gwc==2) THEN
       lh0 = 0                         ! for a input%gw-calculation, we
                                       ! now evaluate matrix elements
       DO jsp = 1,input%jspins               ! with the coulomb potential
Daniel Wortmann's avatar
Daniel Wortmann committed
263
264
265
          DO nn = 1,atoms%ntype                ! but with explicit kinetic energy
             DO j = 1,atoms%jri(nn)
                vr(j,0,nn,jsp) = vr(j,0,nn,jsp)-vr0(j,nn,jsp)*sfp_const/atoms%rmsh(j,nn)
266
267
268
269
270
271
272
273
274
275
276
277
278
279
280
281
             ENDDO
          ENDDO
       ENDDO
    ENDIF

    INQUIRE(file='fleur.qsgw',EXIST=lcal_qsgw)
    lcal_qsgw = .not. lcal_qsgw

    !
    ! set energy parameters (normally to that, what we read in)
    !
    IF (gwc /= 2) THEN
       CALL lodpot(mpi,atoms,sphhar,obsolete,vacuum,&
            input, vr,vz, enpara_in, enpara)
    ENDIF
    !
282
   
283
284
285
286
287


    !---> set up and solve the eigenvalue problem
    !---> loop over energy windows

Daniel Wortmann's avatar
Daniel Wortmann committed
288
!check if z-reflection trick can be used
289

Daniel Wortmann's avatar
Daniel Wortmann committed
290
    l_zref=(sym%zrfs.AND.(SUM(ABS(kpts%bk(3,:kpts%nkpt))).LT.1e-9).and..not.noco%l_noco) 
291

Daniel Wortmann's avatar
Daniel Wortmann committed
292
293
294

#if ( defined(CPP_MPI))
    IF (mpi%n_size > 1) l_zref = .false.
295
    IF ( hybrid%l_calhf ) THEN
Daniel Wortmann's avatar
Daniel Wortmann committed
296
297
298
       call judft_error("BUG parallelization in HF case must be fixed")
       !n_start  = 1
       !n_stride = 1
299
300
    END IF
#endif
Daniel Wortmann's avatar
Daniel Wortmann committed
301
302
303
304
305
306
307
308
309
310
311
312
    !Count number of matrix columns on this PE
    n=0
    DO i=1+mpi%n_rank,dimension%nbasfcn,mpi%n_size
       n=n+1
    enddo
    IF (mpi%n_size>1) THEN
       matsize = dimension%nbasfcn * n
    ELSE
       matsize = (dimension%nbasfcn+1)*dimension%nbasfcn/2
    ENDIF
    ne = max(5,dimension%neigd)

313
314
315
316
317
    if (l_hybrid.or.hybrid%l_calhf) THEN
       eig_id_hf=eig_id
    endif
    eig_id=open_eig(&
         mpi%mpi_comm,dimension%nbasfcn,dimension%neigd,kpts%nkpt,dimension%jspd,atoms%lmaxd,&
Daniel Wortmann's avatar
Daniel Wortmann committed
318
         atoms%nlod,atoms%ntype,atoms%nlotot,noco%l_noco,.true.,l_real,noco%l_soc,.false.,mpi%n_size,layers=vacuum%layers,nstars=vacuum%nstars,ncored=dimension%nstd,nsld=atoms%nat,nat=atoms%nat,l_dos=banddos%dos.or.input%cdinf,l_mcd=banddos%l_mcd,l_orb=banddos%l_orb)
319
320

    IF (l_real) THEN
321
       ALLOCATE ( hamOvlp%a_r(matsize), stat = err )
322
    ELSE
323
       ALLOCATE ( hamOvlp%a_c(matsize), stat = err )
324
    endif
325
326
327
328
329
    IF (err.NE.0) THEN
       WRITE (*,*) 'eigen: an error occured during allocation of'
       WRITE (*,*) 'the Hamilton Matrix: ',err,'  size: ',matsize
       CALL juDFT_error("eigen: Error during allocation of Hamilton" //"matrix",calledby ="eigen")
    ENDIF
330
    if (l_real) THEN
331
       ALLOCATE ( hamOvlp%b_r(matsize), stat = err )
332
    else
333
       ALLOCATE ( hamOvlp%b_c(matsize), stat = err )
334
335
    endif

336
337
338
339
340
    IF (err.NE.0) THEN
       WRITE (*,*) 'eigen: an error occured during allocation of'
       WRITE (*,*) 'the overlap Matrix: ',err,'  size: ',matsize
       CALL juDFT_error("eigen: Error during allocation of overlap " //"matrix",calledby ="eigen")
    ENDIF
341
342
343
344

    hamOvlp%l_real = l_real
    hamOvlp%matsize = matsize

345
346
347
348
349
350
351
352
353
354
355
356
357
    ALLOCATE (  matind(dimension%nbasfcn,2) )
    !
    !--->    loop over spins
    nspins = input%jspins
    IF (noco%l_noco) nspins = 1
    !
    !        Append information about file eig to gwa
    IF(input%gw.eq.2.and.gwc.eq.1) THEN
       IF ( mpi%irank == 0 ) THEN
          OPEN(15,file='gwa',status='old',form='unformatted')
          READ(15)
          READ(15)
          READ(15)
Daniel Wortmann's avatar
Daniel Wortmann committed
358
          WRITE(15) mpi%n_start,mpi%n_stride,mpi%n_rank,mpi%n_size,dimension%nvd,&
359
360
361
362
363
364
               &                 dimension%nbasfcn,atoms%nlotot
          CLOSE(15)
       END IF
    ENDIF
    !  ..
    !  LDA+U
365
    n_u_in=atoms%n_u
366
367
    IF ((atoms%n_u.GT.0)) THEN
       ALLOCATE( vs_mmp(-lmaxb:lmaxb,-lmaxb:lmaxb,atoms%n_u,input%jspins) )
368
       CALL u_setup(sym,atoms,lmaxb,sphhar,input, enpara%el0(0:,:,:),vr,mpi, vs_mmp,results)
369
370
371
372
373
374
375
376
377
378
379
380
381
382
383
384
385
    ELSE
       ALLOCATE( vs_mmp(-lmaxb:-lmaxb,-lmaxb:-lmaxb,1,2) )
    ENDIF
    !
    !--->    loop over k-points: each can be a separate task

    DO jsp = 1,nspins
       !+do

       !-do

       !
       !--->       set up k-point independent t(l'm',lm) matrices
       !
       CALL timestart("tlmplm")
       err=0
       j = 1 ; IF (noco%l_noco) j = 2
Daniel Wortmann's avatar
Daniel Wortmann committed
386
387
388
389
       ALLOCATE(td%tuu(0:dimension%lmplmd,atoms%ntype,j),stat=err)
       ALLOCATE(td%tud(0:dimension%lmplmd,atoms%ntype,j),stat=err)
       ALLOCATE(td%tdd(0:dimension%lmplmd,atoms%ntype,j),stat=err)
       ALLOCATE(td%tdu(0:dimension%lmplmd,atoms%ntype,j),stat=err)
390
391
392
393
       mlot_d = max(mlotot,1) ; mlolot_d = max(mlolotot,1)
       ALLOCATE(td%tdulo(0:dimension%lmd,-atoms%llod:atoms%llod,mlot_d,j),stat=err)
       ALLOCATE(td%tuulo(0:dimension%lmd,-atoms%llod:atoms%llod,mlot_d,j),stat=err)
       ALLOCATE(td%tuloulo(-atoms%llod:atoms%llod,-atoms%llod:atoms%llod,mlolot_d,j), stat=err)
Daniel Wortmann's avatar
Daniel Wortmann committed
394
       ALLOCATE(td%ind(0:dimension%lmd,0:dimension%lmd,atoms%ntype,j),stat=err )
395
396
397
398
399
400
401
402
403
404
405
406
407
408
409
410
411
412
413
414
415
416
       IF (err.NE.0) THEN
          WRITE (*,*) 'eigen: an error occured during allocation of'
          WRITE (*,*) 'the tlmplm%tuu, tlmplm%tdd etc.: ',err,'  size: ',mlotot
          CALL juDFT_error("eigen: Error during allocation of tlmplm, tdd  etc.",calledby ="eigen")
       ENDIF
       CALL tlmplm(sphhar,atoms,dimension,enpara, jsp,1,mpi, vr(1,0,1,jsp),gwc,lh0,input, td,ud)
       IF (input%l_f) call write_tlmplm(td,vs_mmp,atoms%n_u>0,1,jsp,input%jspins)
       CALL timestop("tlmplm")

       !---> pk non-collinear
       !--->       call tlmplm again for the second spin direction in
       !--->       each MT, because the t-matrices are needed for both
       !--->       spins at once in hsmt
       IF (noco%l_noco) THEN
          isp = 2
          CALL timestart("tlmplm")
          CALL tlmplm(sphhar,atoms,dimension,enpara,isp,isp,mpi, vr(1,0,1,isp),gwc,lh0,input, td,ud)
          IF (input%l_f) call write_tlmplm(td,vs_mmp,atoms%n_u>0,2,2,input%jspins)
          CALL timestop("tlmplm")
       ENDIF
       !

417
#ifdef CPP_MPI
418
419
       ! check that all sending operations are completed
       IF ( hybrid%l_calhf ) CALL MPI_WAITALL(sndreqd,sndreq,MPI_STATUSES_IGNORE,ierr)
420
#endif
421

Daniel Wortmann's avatar
Daniel Wortmann committed
422
       k_loop:DO nk = mpi%n_start,kpts%nkpt,mpi%n_stride
423
#if defined(CPP_MPI)&&defined(CPP_NEVER)
424
425
426
427
428
429
          IF ( hybrid%l_calhf ) THEN
             ! jump to next k-point if this process is not present in communicator
             IF ( comm(nk) == MPI_COMM_NULL ) CYCLE
             ! allocate buffer for communication of the results
             IF ( irank2(nk) /= 0 ) CALL work_dist_reserve_buffer( nbands(nk) )
          END IF
430
#endif
431
432

          nrec =  kpts%nkpt*(jsp-1) + nk
Daniel Wortmann's avatar
Daniel Wortmann committed
433
          nrec = mpi%n_size*(nrec-1) + mpi%n_rank + 1
434
435
436
437
438
          !
          !--->         set up lapw list
          !
          call timestart("Setup of LAPW")
          lapw%rk = 0 ; lapw%k1 = 0 ; lapw%k2 = 0 ; lapw%k3 = 0
Daniel Wortmann's avatar
Daniel Wortmann committed
439
          CALL apws(dimension,input,noco, kpts,nk,cell,l_zref, mpi%n_size,jsp, bkpt,lapw,matind,nred)
440
441
442
443
444
445
446
447
448
449
450

          call timestop("Setup of LAPW")
          IF (noco%l_noco) THEN
             !--->         the file potmat contains the 2x2 matrix-potential in
             !--->         the interstitial region and the vacuum
             OPEN (25,FILE='potmat',FORM='unformatted', STATUS='old')
          ENDIF
          !
          !--->         set up interstitial hamiltonian and overlap matrices
          !
          call timestart("Interstitial Hamiltonian&Overlap")
Daniel Wortmann's avatar
Daniel Wortmann committed
451
          CALL hsint(input,noco,jij,stars, vpw(:,jsp),lapw,jsp, mpi%n_size,mpi%n_rank,kpts%bk(:,nk),cell,atoms,l_real,hamOvlp)
452

453
454
455
456
457
458
          call timestop("Interstitial Hamiltonian&Overlap")
          !
          !--->         update with sphere terms
          !
          IF (.not.l_wu) THEN
             call timestart("MT Hamiltonian&Overlap")
Daniel Wortmann's avatar
Daniel Wortmann committed
459
             CALL hsmt(dimension,atoms,sphhar,sym,enpara, mpi%SUB_COMM,mpi%n_size,mpi%n_rank,jsp,input,mpi,&
460
                  lmaxb,gwc, noco,cell, lapw, bkpt,vr, vs_mmp, oneD,ud, kveclo,td,l_real,hamOvlp)
461
462
463
464
465
466
467
468
             call timestop("MT Hamiltonian&Overlap")
          ENDIF
          !
#ifdef CPP_NOTIMPLEMENTED
          IF( l_hybrid ) THEN

             CALL hsfock(nk,atoms,lcutm,obsolete,lapw, dimension,kpts,jsp,input,hybrid,maxbasm,&
                  maxindxp,maxlcutm,maxindxm,nindxm, basm,bas1,bas2,bas1_MT,drbas1_MT,ne_eig,eig_irr,&
Daniel Wortmann's avatar
Daniel Wortmann committed
469
                  mpi%n_size,sym,cell, noco,noco,oneD, nbasp,nbasm, results,results,it,nbands(nk),maxbands,nobd,&
470
471
472
473
474
475
476
477
478
479
480
481
482
483
484
485
486
487
488
                  mnobd,xcpot, core1,core2,nindxc,maxindxc,lmaxc, lmaxcd, kveclo_eig,maxfac,fac,sfac,gauntarr,&
                  nindxp,prod,prodm,gwc, mpi,irank2(nk),isize2(nk),comm(nk), a)

             IF ( irank2(nk) /= 0 ) CYCLE

             IF( hybrid%l_subvxc ) THEN
                CALL subvxc(lapw,kpts(:,nk),obsolete,dimension, input,jsp,atoms, hybrid,matsize,enpara%el0,enpara%ello0,&
                     sym, nlot_d,kveclo, cell,sphhar, stars,stars, xcpot,mpi, irank2(nk),vacuum,&
                     oneD, vr(:,:,:,jsp),vpw(:,jsp), a)
             END IF

          END IF ! l_hybrid
#endif
          !
          !--->         update with vacuum terms
          !
          call timestart("Vacuum Hamiltonian&Overlap")
          IF (input%film .AND. .NOT.oneD%odi%d1) THEN
             CALL hsvac(vacuum,stars,dimension, atoms, jsp,input,vzxy(1,1,1,jsp),vz,enpara%evac0,cell, &
Daniel Wortmann's avatar
Daniel Wortmann committed
489
                  bkpt,lapw,sym, noco,jij, mpi%n_size,mpi%n_rank,nv2,l_real,hamOvlp)
490
491
492
          ELSEIF (oneD%odi%d1) THEN
             CALL od_hsvac(vacuum,stars,dimension, oneD,atoms, jsp,input,vzxy(1,1,1,jsp),vz, &
                  enpara%evac0,cell, bkpt,lapw, oneD%odi%M,oneD%odi%mb,oneD%odi%m_cyl,oneD%odi%n2d, &
Daniel Wortmann's avatar
Daniel Wortmann committed
493
                  mpi%n_size,mpi%n_rank,sym,noco,jij,nv2,l_real,hamOvlp)
494
495
496
497
498
499
500
501
502
503
504
505
506
507
508
509
510
511
512
513
514
515
516
517
518
519
          END IF
          call timestop("Vacuum Hamiltonian&Overlap")

#ifdef CPP_NOTIMPLEMENTED
          IF ( input%gw.eq.3.or.(input%gw.eq.2.and.gwc.eq.1.and..not.lcal_qsgw)) THEN

             CALL gw_qsgw ( lcal_qsgw, b,cell,sym,atoms,&
                  jsp,dimension,lapw, nk,kpts, matsize,oneD%tau,noco, a )


          END IF

          IF (gwc==2) THEN
             CALL gw_eig(eig_id,nk,kpts,atoms,dimension,neigd,sym,&
                  kveclo,cell, ud%us(0,1,jsp),ud%dus(0,1,jsp),ud%uds(0,1,jsp),&
                  ud%duds(0,1,jsp),ud%ddn(0,1,jsp),ud%ulos(1,1,jsp),ud%uulon(1,1,jsp),ud%dulon(1,1,jsp),&
                  ud%dulos(1,1,jsp),nrec,noco,jsp,matsize,a,sphhar,stars,stars,&
                  vrtot(1,0,1,jsp),vpwtot,vr,vpw,vs_mmp(-lmaxb,-lmaxb,1,jsp),lmaxb,oneD)
             CYCLE k_loop
          ENDIF
#endif
          IF (noco%l_noco) CLOSE (25)

          !write overlap matrix b to direct access file olap
          inquire(file='olap',exist=l_file)
          if (l_file) THEN
520
521
             if (l_real) THEN
                OPEN(88,file='olap',form='unformatted',access='direct', recl=matsize*8)
522
                WRITE(88,rec=nrec) hamOvlp%b_r
523
524
525
                CLOSE(88)
             else
                OPEN(88,file='olap',form='unformatted',access='direct', recl=matsize*16)
526
                WRITE(88,rec=nrec) hamOvlp%b_c
527
528
                CLOSE(88)
             endif
529
530
          endif

531
       
Daniel Wortmann's avatar
Daniel Wortmann committed
532
533
          CALL eigen_diag(jsp,eig_id,it,atoms,dimension,matsize,mpi, mpi%n_rank,mpi%n_size,ne,nk,lapw,input,&
               nred,mpi%sub_comm, sym,l_zref,matind,kveclo, noco,cell,bkpt,enpara%el0,jij,l_wu,&
534
               oneD,td,ud, eig,ne_found,hamOvlp,zMat)
535
          
536
537
538
539
          !
          !--->         output results
          !
          CALL timestart("EV output")
540
          ne_all=ne_found
541
542
#if defined(CPP_MPI)
          !Collect number of all eigenvalues
Daniel Wortmann's avatar
Daniel Wortmann committed
543
          CALL MPI_ALLREDUCE(ne_found,ne_all,1,MPI_INTEGER,MPI_SUM, mpi%sub_comm,ierr)
544
545
#endif
          !jij%eig_l = 0.0 ! need not be used, if hdf-file is present
546
547
          if (.not.l_real) THEN
             IF (.not.jij%l_J) THEN
548
                zMat%z_c(:lapw%nmat,:ne_found) = conjg(zMat%z_c(:lapw%nmat,:ne_found))
549
             ELSE
550
                zMat%z_c(:lapw%nmat,:ne_found) = cmplx(0.0,0.0)
551
552
553
554
555
556
             ENDIF
          endif
          if (l_real) THEN
             CALL write_eig(eig_id, nk,jsp,ne_found,ne_all,lapw%nv(jsp),lapw%nmat,&
                  lapw%k1(:lapw%nv(jsp),jsp),lapw%k2 (:lapw%nv(jsp),jsp),lapw%k3(:lapw%nv(jsp),jsp),&
                  bkpt, kpts%wtkpt(nk),eig(:ne_found),enpara%el0(0:,:,jsp), enpara%ello0(:,:,jsp),enpara%evac0(:,jsp),&
Daniel Wortmann's avatar
Daniel Wortmann committed
557
                  atoms%nlotot,kveclo,mpi%n_size,mpi%n_rank,z=zMat%z_r(:,:ne_found))
558
559
560
561
          else
             CALL write_eig(eig_id, nk,jsp,ne_found,ne_all,lapw%nv(jsp),lapw%nmat,&
                  lapw%k1(:lapw%nv(jsp),jsp),lapw%k2 (:lapw%nv(jsp),jsp),lapw%k3(:lapw%nv(jsp),jsp),&
                  bkpt, kpts%wtkpt(nk),eig(:ne_found),enpara%el0(0:,:,jsp), enpara%ello0(:,:,jsp),enpara%evac0(:,jsp),&
Daniel Wortmann's avatar
Daniel Wortmann committed
562
                  atoms%nlotot,kveclo,mpi%n_size,mpi%n_rank,z=zMat%z_c(:,:ne_found))
563
          endif
564
          IF (noco%l_noco) THEN
565
             CALL write_eig(eig_id, nk,2,ne_found,ne_all,lapw%nv(2),lapw%nmat,&
566
                  lapw%k1(:lapw%nv(2),2),lapw%k2 (:lapw%nv(2),2),lapw%k3(:lapw%nv(2),2),&
567
                  bkpt, kpts%wtkpt(nk),eig(:ne_found),enpara%el0(0:,:,2), enpara%ello0(:,:,2),enpara%evac0(:,2),&
568
569
570
                  atoms%nlotot,kveclo)
          ENDIF

571
#if defined(CPP_MPI)&&defined(CPP_NEVER)
572
573
574
575
576
577
578
579
580
581
582
583
584
585
586
          IF ( hybrid%l_calhf ) THEN
             IF ( isize2(nk) == 1 ) THEN
                WRITE(*,'(a,i6,a,i6,a)') 'HF: kpt ', nk, ' was done by rank ', mpi%irank, '.'
             ELSE
                WRITE(*,'(a,i6,a,i6,a,i6,a)')&
                     'HF: kpt ', nk, ' was done by rank ', mpi%irank, ' and ', isize2(nk)-1, ' more.'
             END IF
             !                ELSE
             !                  WRITE(*,'(a,i6,a,i6,a)')        '    kpt ', nk, ' was done by rank ', irank, '.'
          END IF
          !#             else
          !                WRITE (*,*) 'pe: ',irank,' wrote ',nrec
#             endif
          CALL timestop("EV output")
          !#ifdef CPP_MPI
587
          if (l_real) THEN
588
             DEALLOCATE ( zMat%z_r )
589
          else
590
             DEALLOCATE ( zMat%z_c )
591
endif
592
593
594
595
596
597
598
599
600
601
602
603
604
          !
       END DO  k_loop

       DEALLOCATE (td%tuu,td%tud,td%tdu,td%tdd)
       DEALLOCATE (td%ind,td%tuulo,td%tdulo)
       DEALLOCATE (td%tuloulo)
#ifdef CPP_NEVER
       IF ( hybrid%l_calhf ) THEN
          DEALLOCATE ( eig_irr,kveclo_eig )
       END IF
#endif
    END DO ! spin loop ends
    DEALLOCATE( vs_mmp )
605
606
    DEALLOCATE (matind)
    if (l_real) THEN
607
       deallocate(hamOvlp%a_r,hamOvlp%b_r)
608
    else
609
       deallocate(hamOvlp%a_c,hamOvlp%b_c)
610
    endif
611
612
613
614
615
616
#ifdef CPP_NEVER
    IF( hybrid%l_calhf ) THEN
       DEALLOCATE( fac,sfac,gauntarr )
       DEALLOCATE( nindxc,core1,core2,nbasm,eig_c )
    END IF
#endif
617
#if defined(CPP_MPI)&&defined(CPP_NEVER)
618
    IF ( hybrid%l_calhf ) DEALLOCATE (nkpt_EIBZ)
619
#endif
620
621
622
623
624
625
626
627
628
629
630
631
632
633
634
635
636
637
638
639
640
641
642
643
644
645
646
647
648
649
650
651
652
653
654
655
656
657
658
659
660
661
662
663
664
665
666
667
668
669
670
671
672

    IF ( input%gw.eq.2.AND.(gwc==1) )  THEN        ! go for another round
       OPEN (nu,file='potcoul',form='unformatted',status='old')
       !
       !       Generate input file abcoeff for subsequent GW calculation
       !       28.10.2003 Arno Schindlmayr
       !
       IF ( mpi%irank == 0 ) THEN
          WRITE(6,'(A)') 'Info: Write out vxc for GW and vxc.old.'
          WRITE(6,'(A)') 'Info: Write out abcoeff for GW.'
          WRITE(6,'(A)') 'Info: Write out radfun for gw_vxc and GW.'
       END IF
       OPEN (12,file='vxc.old',form='formatted',status='unknown') ! contains vxc from gw_eig
       OPEN (13,file='vxc',form='formatted',status='unknown')     ! contains vxc from gw_vxc
       OPEN (1013,file='vxcfull',form='unformatted',status='unknown')
       INQUIRE(file='fleur.qsgw',exist=l_file)
       IF(l_file) THEN
          WRITE(6,'(A)') 'Info: Write file qsgw for GW.'
          OPEN(1014,file='qsgw',form='unformatted')
       ENDIF
       OPEN (15,file='abcoeff',form='unformatted',status='unknown', action='write')
       OPEN (14,file='radfun',form='unformatted',status='unknown')
       WRITE(14) atoms%jri(1:atoms%ntype)
       OPEN (16,file='latharm',form='unformatted',status='unknown')
       WRITE(16) sphhar%nlhd,sphhar%memd
       l = 0
       DO i = 1,atoms%ntype
          j = atoms%ntypsy(sum(atoms%neq(:i-1))+1)
          WRITE(16) sphhar%nlh(j),sphhar%llh(:sphhar%nlh(j),j),sphhar%nmem(:sphhar%nlh(j),j),&
               sphhar%mlh(:sphhar%memd,:sphhar%nlh(j),j),sphhar%clnu(:sphhar%memd,:sphhar%nlh(j),j)
          DO j = 1,atoms%neq(i)
             l = l + 1
             IF(atoms%invsat(l).EQ.2) THEN
                WRITE(16) -atoms%ngopr(sym%invsatnr(l))
             ELSE
                WRITE(16)  atoms%ngopr(l)
             ENDIF
          ENDDO
       ENDDO
       CLOSE (16)
       gwc=2
       GOTO 999
    ELSE IF ( input%gw.eq.2.AND.(gwc==2) )  THEN
       CLOSE (12)
       CLOSE (13)
       CLOSE (1013)
       CLOSE (14)
       CLOSE (15)
       IF(.NOT.noco%l_soc)  THEN
          INQUIRE(1014,opened=l_file)
          IF(l_file) CLOSE(1014)
          INQUIRE(667,opened=l_file)
          IF(l_file) CLOSE(667)
673
          CALL juDFT_end("GW finished",mpi%irank)
674
675
676
677
678
679
680
       ENDIF
    ENDIF

    !     hf: write out radial potential vr0
    IF (l_hybrid.or.hybrid%l_calhf) THEN
       open(unit=120,file='vr0',form='unformatted')
       DO isp=1,dimension%jspd
Daniel Wortmann's avatar
Daniel Wortmann committed
681
          DO nn=1,atoms%ntype
682
             DO i=1,atoms%jmtd
Daniel Wortmann's avatar
Daniel Wortmann committed
683
                WRITE(120) vr0(i,nn,isp)
684
685
686
687
688
689
690
691
692
             END DO
          END DO
       END DO
       CLOSE(120)
    ENDIF

    DEALLOCATE ( vpw,vzxy,vz,vr,vr0 )

#ifdef CPP_MPI
693
    CALL MPI_BARRIER(mpi%MPI_COMM,ierr)
694
695
#endif
    if (l_hybrid.or.hybrid%l_calhf) CALL close_eig(eig_id_hf)
696
    atoms%n_u=n_u_in
697
698
699
700
701
702


    IF( input%jspins .EQ. 1 .AND. l_hybrid ) THEN
       results%te_hfex%valence = 2*results%te_hfex%valence
       results%te_hfex%core    = 2*results%te_hfex%core
    END IF
703
704
705
    enpara_in%epara_min = minval(enpara%el0)
    enpara_in%epara_min = min(minval(enpara%ello0),enpara_in%epara_min)
!    enpara_in=enpara
706
707
  END SUBROUTINE eigen
END MODULE m_eigen