cdnval.F90 44.7 KB
Newer Older
1 2 3 4 5
MODULE m_cdnval
  use m_juDFT
CONTAINS
  SUBROUTINE cdnval(eig_id, mpi,kpts,jspin,sliceplot,noco, input,banddos,cell,atoms,enpara,stars,&
       vacuum,dimension, sphhar, sym,obsolete, igq_fft,vr, vz, oneD, n_mmp,results, qpw,rhtxy,&
6
       rho,rht,cdom,cdomvz,cdomvxy,qvac,qvlay,qa21, chmom,clmom)
7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46
    !
    !     ***********************************************************
    !         this subroutin is a modified version of cdnval.F.
    !         it calculates a layer charge distribution and an orbital
    !         composition for each state in a film.
    !         this information is written in the  'ek_orbcomp'  file
    !                                    Yu.Koroteev  01.12.2003
    !     ***********************************************************
    !     flapw7 valence density generator
    !                                         c.l.fu
    !     zelec used to calculate ne - 6.12.95 r.pentcheva
    !
    !     changed subroutine to allow parallel writing of vacdos&dosinp
    !     used temporary direct access file 84,tmp_dos to store data used
    !     in cdninf
    !     call of cdninf changed, sympsi is called from cdnval now
    !     look for 'ifdef CPP_MPI' -blocks!               d.wortmann 6.5.99
    !
    !******** ABBREVIATIONS ************************************************
    !     nbands   : number of bands in the energy window
    !     noccbd   : number of occupied bands
    !     slice    : when set to .true. the charge density of a enery range
    !                (slice) or a single state is calculated
    !     e1s,e2s  : (used if slice) energy range for the slice. if both
    !                are set to 0.0 the charge density of the band nr. nnne
    !                is calculated
    !     pallst   : (used if slice) if set to .true. bands above the
    !                Fermi-Energy are taken into account
    !     nnne     : (used if slice) number of the band of which the charge
    !                density is calculated if e1s and e2s are 0.0
    !     kk       : (used if slice) if set to 0 all k-points are used to
    !                calculate the charge density of the slice, otherwise
    !                only k-points kk is taken into account
    !     nslibd   : number of bands in slice
    !     ener     : band energy averaged over all bands and k-points,
    !                wheighted with the l-like charge of each atom type
    !     sqal     : l-like charge of each atom type. sum over all k-points
    !                and bands
    !***********************************************************************
    !
47
    USE m_eig66_io,ONLY: write_dos
48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74
    USE m_radfun
    USE m_radflo
    USE m_rhomt
    USE m_rhonmt
    USE m_rhomtlo
    USE m_rhonmtlo
    USE m_mcdinit
    USE m_sphpts
    USE m_points
    USE m_sympsi
    USE m_enpara, ONLY : w_enpara,mix_enpara
    USE m_eparas      ! energy parameters and partial charges
    USE m_qal21       ! off-diagonal part of partial charges
    USE m_abcof
    USE m_topulay
    USE m_nmat        ! calculate density matrix for LDA + U
    USE m_vacden
    USE m_nstm3
    USE m_pwden
    USE m_forcea8
    USE m_forcea12
    USE m_forcea21
    USE m_checkdop    ! check continuity of density on MT radius R
    USE m_int21       ! integrate (spin) off-diagonal radial functions
    USE m_int21lo     ! -"- for u_lo
    USE m_rhomt21     ! calculate (spin) off-diagonal MT-density coeff's
    USE m_rhonmt21    ! -"-                       non-MT-density coeff's
75
    USE m_cdnmt       ! calculate the density and orbital moments etc.
76 77 78 79 80 81 82 83 84 85 86
    USE m_orbmom      ! coeffd for orbital moments
    USE m_qmtsl       ! These subroutines divide the input%film into vacuum%layers
    USE m_qintsl      ! (slabs) and intergate the DOS in these vacuum%layers
    USE m_slabdim     ! (mt + interstitial)
    USE m_slabgeom    ! (written by Yu.Koroteev, 2003/2004)
    USE m_orbcomp     ! calculate corbital composition (like p_x,p_y,p_z)
    USE m_Ekwritesl   ! and write to file.
    USE m_abcrot2
    USE m_doswrite
    USE m_cylpts
    USE m_cdnread, ONLY : cdn_read0, cdn_read
87 88 89
    USE m_corespec, only : l_cs    ! calculation of core spectra (EELS)
    USE m_corespec_io, only : corespec_init
    USE m_corespec_eval, only : corespec_gaunt,corespec_rme,corespec_dos,corespec_ddscs
90
#ifdef CPP_MPI
91
    USE m_mpi_col_den ! collect density data from parallel nodes
92 93
#endif
    USE m_types
94
    USE m_xmlOutput
95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116
    IMPLICIT NONE
    TYPE(t_results),INTENT(INOUT)   :: results
    TYPE(t_mpi),INTENT(IN)   :: mpi
    TYPE(t_dimension),INTENT(IN)   :: dimension
    TYPE(t_oneD),INTENT(IN)   :: oneD
    TYPE(t_enpara),INTENT(INOUT)   :: enpara
    TYPE(t_obsolete),INTENT(IN)   :: obsolete
    TYPE(t_banddos),INTENT(IN)   :: banddos
    TYPE(t_sliceplot),INTENT(IN)   :: sliceplot
    TYPE(t_input),INTENT(IN)   :: input
    TYPE(t_vacuum),INTENT(IN)   :: vacuum
    TYPE(t_noco),INTENT(IN)   :: noco
    TYPE(t_sym),INTENT(IN)   :: sym
    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(IN)   :: atoms
    !     .. Scalar Arguments ..
    INTEGER, INTENT (IN) :: eig_id,jspin

    !     .. Array Arguments ..
117
    COMPLEX, INTENT(INOUT) :: qpw(stars%ng3,dimension%jspd)
118
    COMPLEX, INTENT(INOUT) :: rhtxy(vacuum%nmzxyd,oneD%odi%n2d-1,2,dimension%jspd)
119
    COMPLEX, INTENT(INOUT) :: cdom(stars%ng3)
120 121
    COMPLEX, INTENT(INOUT) :: cdomvz(vacuum%nmzd,2)
    COMPLEX, INTENT(INOUT) :: cdomvxy(vacuum%nmzxyd,oneD%odi%n2d-1,2)
Daniel Wortmann's avatar
Daniel Wortmann committed
122
    COMPLEX, INTENT(INOUT) :: qa21(atoms%ntype)
123
    INTEGER, INTENT (IN) :: igq_fft(0:stars%kq1_fft*stars%kq2_fft*stars%kq3_fft-1)
124
    REAL, INTENT    (IN) :: vz(vacuum%nmzd,2)
Daniel Wortmann's avatar
Daniel Wortmann committed
125 126 127
    REAL, INTENT    (IN) :: vr(atoms%jmtd,0:sphhar%nlhd,atoms%ntype,dimension%jspd)
    REAL, INTENT   (OUT) :: chmom(atoms%ntype,dimension%jspd),clmom(3,atoms%ntype,dimension%jspd)
    REAL, INTENT (INOUT) :: rho(atoms%jmtd,0:sphhar%nlhd,atoms%ntype,dimension%jspd)
128
    REAL, INTENT (INOUT) :: rht(vacuum%nmzd,2,dimension%jspd)
129 130
    REAL, INTENT (INOUT) :: qvac(dimension%neigd,2,kpts%nkpt,dimension%jspd)
    REAL, INTENT (INOUT) :: qvlay(dimension%neigd,vacuum%layerd,2,kpts%nkpt,dimension%jspd)
131 132 133 134 135 136 137 138 139 140
    COMPLEX, INTENT(INOUT) :: n_mmp(-3:3,-3:3,atoms%n_u)

#ifdef CPP_MPI
    INCLUDE 'mpif.h'
#endif
    !     .. Local Scalars ..
    TYPE(t_lapw):: lapw
    INTEGER :: llpd
    REAL wk,wronk,sign,emcd_lo,emcd_up
    INTEGER i,ie,iv,ivac,j,k,l,l1,lh ,n,ilo,isp,nat,&
141 142
         nbands,noded,nodeu,noccbd,nslibd,na,&
         ikpt,npd ,jsp_start,jsp_end,ispin
143 144 145 146 147
    INTEGER  skip_t,skip_tt
    INTEGER n_size,i_rec,n_rank ,ncored,n_start,n_end,noccbd_l
    COMPLEX,parameter:: czero=(0.0,0.0)
    LOGICAL l_fmpl,l_mcd,l_evp,l_orbcomprot
    !     ...Local Arrays ..
Daniel Wortmann's avatar
Daniel Wortmann committed
148 149 150 151
    INTEGER n_bands(0:dimension%neigd),ncore(atoms%ntype)
    REAL    cartk(3),bkpt(3),xp(3,dimension%nspd),e_mcd(atoms%ntype,input%jspins,dimension%nstd)
    REAL    ello(atoms%nlod,atoms%ntype,dimension%jspd),evac(2,dimension%jspd)
    REAL    epar(0:atoms%lmaxd,atoms%ntype,dimension%jspd),evdu(2,dimension%jspd)
152 153
    REAL    eig(dimension%neigd)
    REAL    vz0(2)
Daniel Wortmann's avatar
Daniel Wortmann committed
154 155
    REAL    uuilon(atoms%nlod,atoms%ntype),duilon(atoms%nlod,atoms%ntype)
    REAL    ulouilopn(atoms%nlod,atoms%nlod,atoms%ntype)
156 157

    INTEGER, PARAMETER :: n2max_nstm3=13
158

159 160 161 162 163
    INTEGER nsld,nsl
    !
    INTEGER, ALLOCATABLE :: nmtsl(:,:),nslat(:,:)
    REAL,    ALLOCATABLE :: zsl(:,:),volsl(:)
    REAL,    ALLOCATABLE :: volintsl(:)
164 165
    REAL,    ALLOCATABLE :: qintsl(:,:),qmtsl(:,:)
    REAL,    ALLOCATABLE :: orbcomp(:,:,:),qmtp(:,:)
166
    REAL,    ALLOCATABLE :: qis(:,:,:)
167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197
    !-new_sl
    !-dw
    INTEGER, ALLOCATABLE :: gvac1d(:),gvac2d(:) ,kveclo(:)
    INTEGER, ALLOCATABLE :: jsym(:),ksym(:)

    REAL,    ALLOCATABLE :: aclo(:,:,:),acnmt(:,:,:,:,:)
    REAL,    ALLOCATABLE :: bclo(:,:,:),bcnmt(:,:,:,:,:)
    REAL,    ALLOCATABLE :: cclo(:,:,:,:),ccnmt(:,:,:,:,:),we(:)
    REAL,    ALLOCATABLE :: f(:,:,:,:),g(:,:,:,:),flo(:,:,:,:)
    REAL,    ALLOCATABLE :: uloulopn(:,:,:,:),uloulopn21(:,:,:)
    REAL,    ALLOCATABLE :: uu(:,:,:),dd(:,:,:),du(:,:,:)
    REAL,    ALLOCATABLE :: uunmt(:,:,:,:),ddnmt(:,:,:,:)
    REAL,    ALLOCATABLE :: dunmt(:,:,:,:),udnmt(:,:,:,:),sqlo(:,:,:)
    REAL,    ALLOCATABLE :: qal(:,:,:,:),sqal(:,:,:),ener(:,:,:)
    REAL,    ALLOCATABLE :: svac(:,:),pvac(:,:),mcd(:,:,:)
    REAL,    ALLOCATABLE :: enerlo(:,:,:),qmat(:,:,:,:)
    COMPLEX, ALLOCATABLE :: acof(:,:,:,:),bcof(:,:,:,:),ccof(:,:,:,:,:)
    COMPLEX, ALLOCATABLE :: acoflo(:,:,:,:),bcoflo(:,:,:,:)
    COMPLEX, ALLOCATABLE :: cveccof(:,:,:,:,:),f_a12(:,:)
    COMPLEX, ALLOCATABLE :: e1cof(:,:,:),e2cof(:,:,:),f_a21(:,:)
    COMPLEX, ALLOCATABLE :: f_b4(:,:),f_b8(:,:)
    COMPLEX, ALLOCATABLE :: aveccof(:,:,:,:),bveccof(:,:,:,:)
    COMPLEX, ALLOCATABLE :: uloulop21(:,:,:)
    COMPLEX, ALLOCATABLE :: uunmt21(:,:,:),ddnmt21(:,:,:)
    COMPLEX, ALLOCATABLE :: dunmt21(:,:,:),udnmt21(:,:,:)
    COMPLEX, ALLOCATABLE :: qstars(:,:,:,:),m_mcd(:,:,:,:)
    TYPE (t_orb),  ALLOCATABLE :: orb(:,:,:,:)
    TYPE (t_orbl), ALLOCATABLE :: orbl(:,:,:,:)
    TYPE (t_orblo),ALLOCATABLE :: orblo(:,:,:,:,:)
    TYPE (t_mt21), ALLOCATABLE :: mt21(:,:)
    TYPE (t_lo21), ALLOCATABLE :: lo21(:,:)
198 199
    TYPE (t_usdus)             :: usdus
    TYPE (t_zMat)              :: zMat
200

201
    zmat%l_real=sym%invs.AND.(.NOT.noco%l_soc).AND.(.NOT.noco%l_noco)
202 203 204 205 206 207 208 209 210 211 212 213 214 215
    !     ..
    !     ..
    llpd=(atoms%lmaxd*(atoms%lmaxd+3))/2
    !---> l_fmpl is meant as a switch to to a plot of the full magnet.
    !---> density without the atomic sphere approximation for the magnet.
    !---> density. It is not completely implemented (lo's missing).
    l_fmpl = .false.
    IF (noco%l_mperp) THEN
       !--->    when the off-diag. part of the desinsity matrix, i.e. m_x and
       !--->    m_y, is calculated inside the muffin-tins (l_mperp = T), cdnval
       !--->    is called only once. therefore, several spin loops have been
       !--->    added. if l_mperp = F, these loops run only from jspin - jspin.
       jsp_start = 1
       jsp_end   = 2
Daniel Wortmann's avatar
Daniel Wortmann committed
216 217 218 219
       ALLOCATE ( mt21(0:atoms%lmaxd,atoms%ntype),lo21(atoms%nlod,atoms%ntype) )  ! Deallocation at end of subroutine
       ALLOCATE ( uloulopn21(atoms%nlod,atoms%nlod,atoms%ntype) )
       ALLOCATE ( uloulop21(atoms%nlod,atoms%nlod,atoms%ntype) )
       ALLOCATE ( qmat(0:3,atoms%ntype,dimension%neigd,4) )
220
       IF (l_fmpl) THEN
Daniel Wortmann's avatar
Daniel Wortmann committed
221 222 223 224
          ALLOCATE ( uunmt21((atoms%lmaxd+1)**2,sphhar%nlhd,atoms%ntype) )
          ALLOCATE ( ddnmt21((atoms%lmaxd+1)**2,sphhar%nlhd,atoms%ntype) )
          ALLOCATE ( dunmt21((atoms%lmaxd+1)**2,sphhar%nlhd,atoms%ntype) )
          ALLOCATE ( udnmt21((atoms%lmaxd+1)**2,sphhar%nlhd,atoms%ntype) )
225 226 227 228 229 230 231 232 233 234 235 236
       ELSE
          ALLOCATE ( uunmt21(1,1,1),ddnmt21(1,1,1) )
          ALLOCATE ( dunmt21(1,1,1),udnmt21(1,1,1) )
       ENDIF
    ELSE
       jsp_start = jspin
       jsp_end   = jspin
       ALLOCATE ( mt21(1,1),lo21(1,1),uunmt21(1,1,1) )
       ALLOCATE ( ddnmt21(1,1,1),dunmt21(1,1,1),udnmt21(1,1,1) )
       ALLOCATE ( uloulopn21(1,1,1),uloulop21(1,1,1),qmat(1,1,1,1) )
    ENDIF
    !
237
    !---> if l_mperp = F, these variables are only needed for one spin
238 239 240 241
    !---> at a time, otherwise for both spins:
    !
    ALLOCATE ( f(atoms%jmtd,2,0:atoms%lmaxd,jsp_start:jsp_end) )      ! Deallocation before mpi_col_den
    ALLOCATE ( g(atoms%jmtd,2,0:atoms%lmaxd,jsp_start:jsp_end) )
Daniel Wortmann's avatar
Daniel Wortmann committed
242 243 244 245 246
    ALLOCATE (   usdus%us(0:atoms%lmaxd,atoms%ntype,jsp_start:jsp_end) )
    ALLOCATE (  usdus%uds(0:atoms%lmaxd,atoms%ntype,jsp_start:jsp_end) )
    ALLOCATE (  usdus%dus(0:atoms%lmaxd,atoms%ntype,jsp_start:jsp_end) )
    ALLOCATE ( usdus%duds(0:atoms%lmaxd,atoms%ntype,jsp_start:jsp_end) )
    ALLOCATE ( usdus%ddn(0:atoms%lmaxd,atoms%ntype,jsp_start:jsp_end) )
247
    ALLOCATE ( lapw%k1(dimension%nvd,dimension%jspd),lapw%k2(dimension%nvd,dimension%jspd),lapw%k3(dimension%nvd,dimension%jspd) )
248 249
    ALLOCATE ( jsym(dimension%neigd),ksym(dimension%neigd) )
    ALLOCATE ( gvac1d(dimension%nv2d),gvac2d(dimension%nv2d) )
Daniel Wortmann's avatar
Daniel Wortmann committed
250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266
    ALLOCATE (  usdus%ulos(atoms%nlod,atoms%ntype,jsp_start:jsp_end) )
    ALLOCATE ( usdus%dulos(atoms%nlod,atoms%ntype,jsp_start:jsp_end) )
    ALLOCATE ( usdus%uulon(atoms%nlod,atoms%ntype,jsp_start:jsp_end) )
    ALLOCATE ( usdus%dulon(atoms%nlod,atoms%ntype,jsp_start:jsp_end) )
    ALLOCATE ( usdus%uloulopn(atoms%nlod,atoms%nlod,atoms%ntype,jsp_start:jsp_end) )
    ALLOCATE ( uu(0:atoms%lmaxd,atoms%ntype,jsp_start:jsp_end) )
    ALLOCATE ( dd(0:atoms%lmaxd,atoms%ntype,jsp_start:jsp_end) )
    ALLOCATE ( du(0:atoms%lmaxd,atoms%ntype,jsp_start:jsp_end) )
    ALLOCATE ( uunmt(0:llpd,sphhar%nlhd,atoms%ntype,jsp_start:jsp_end) )
    ALLOCATE ( ddnmt(0:llpd,sphhar%nlhd,atoms%ntype,jsp_start:jsp_end) )
    ALLOCATE ( dunmt(0:llpd,sphhar%nlhd,atoms%ntype,jsp_start:jsp_end) )
    ALLOCATE ( udnmt(0:llpd,sphhar%nlhd,atoms%ntype,jsp_start:jsp_end) )
    ALLOCATE ( qal(0:3,atoms%ntype,dimension%neigd,jsp_start:jsp_end) )
    ALLOCATE ( sqal(0:3,atoms%ntype,jsp_start:jsp_end) )
    ALLOCATE ( ener(0:3,atoms%ntype,jsp_start:jsp_end) )
    ALLOCATE (   sqlo(atoms%nlod,atoms%ntype,jsp_start:jsp_end) )
    ALLOCATE ( enerlo(atoms%nlod,atoms%ntype,jsp_start:jsp_end) )
267 268 269 270 271 272 273 274
    ALLOCATE ( svac(2,jsp_start:jsp_end) )
    ALLOCATE ( pvac(2,jsp_start:jsp_end) )
    ALLOCATE ( qstars(vacuum%nstars,dimension%neigd,vacuum%layerd,2) )
    !
    ! --> Initializations
    !
    uu(:,:,:) = 0.0 ; dd(:,:,:) = 0.0 ; du(:,:,:) = 0.0
    IF (noco%l_mperp) THEN
275 276
       mt21(:,:)%uu = czero ; mt21(:,:)%ud = czero
       mt21(:,:)%du = czero ; mt21(:,:)%dd = czero
277 278 279 280 281 282 283 284 285 286 287 288 289 290 291
       lo21(:,:)%uulo = czero ; lo21(:,:)%ulou = czero
       lo21(:,:)%dulo = czero ; lo21(:,:)%ulod = czero
       uloulop21(:,:,:) = czero
    ENDIF
    uunmt(:,:,:,:) = 0.0 ; ddnmt(:,:,:,:) = 0.0
    udnmt(:,:,:,:) = 0.0 ; dunmt(:,:,:,:) = 0.0
    IF (l_fmpl) THEN
       IF (.not.noco%l_mperp)  CALL juDFT_error("for fmpl set noco%l_mperp = T!" ,calledby ="cdnval")
       uunmt21(:,:,:) = czero ; ddnmt21(:,:,:) = czero
       udnmt21(:,:,:) = czero ; dunmt21(:,:,:) = czero
    ENDIF
    svac(:,:) = 0.0 ; pvac(:,:) = 0.0
    sqal(:,:,:) = 0.0 ; ener(:,:,:) = 0.0
    !+soc
    IF (noco%l_soc) THEN
Daniel Wortmann's avatar
Daniel Wortmann committed
292 293 294
       ALLOCATE ( orb(0:atoms%lmaxd,-atoms%lmaxd:atoms%lmaxd,atoms%ntype,jsp_start:jsp_end) )
       ALLOCATE ( orbl(atoms%nlod,-atoms%llod:atoms%llod,atoms%ntype,jsp_start:jsp_end)     )
       ALLOCATE ( orblo(atoms%nlod,atoms%nlod,-atoms%llod:atoms%llod,atoms%ntype,jsp_start:jsp_end))
295 296 297 298 299 300 301 302 303 304 305 306 307 308 309
       orb(:,:,:,:)%uu = 0.0 ; orb(:,:,:,:)%dd = 0.0
       orb(:,:,:,:)%uum = czero ; orb(:,:,:,:)%uup = czero
       orb(:,:,:,:)%ddm = czero ; orb(:,:,:,:)%ddp = czero
       orbl(:,:,:,:)%uulo = 0.0 ; orbl(:,:,:,:)%dulo = 0.0
       orbl(:,:,:,:)%uulom = czero ; orbl(:,:,:,:)%uulop = czero
       orbl(:,:,:,:)%dulom = czero ; orbl(:,:,:,:)%dulop = czero
       orblo(:,:,:,:,:)%z = 0.0
       orblo(:,:,:,:,:)%p = czero ; orblo(:,:,:,:,:)%m = czero
    ELSE
       ALLOCATE ( orb(0:0,-atoms%lmaxd:-atoms%lmaxd,1,jsp_start:jsp_end) )
       ALLOCATE ( orbl(1,-atoms%llod:-atoms%llod,1,jsp_start:jsp_end) )
       ALLOCATE ( orblo(1,1,-atoms%llod:-atoms%llod,1,jsp_start:jsp_end) )
    ENDIF
    !+for
    IF (input%l_f) THEN
Daniel Wortmann's avatar
Daniel Wortmann committed
310 311
       ALLOCATE ( f_a12(3,atoms%ntype),f_a21(3,atoms%ntype) )
       ALLOCATE ( f_b4(3,atoms%ntype),f_b8(3,atoms%ntype) )
312 313 314 315 316 317 318 319 320 321 322
       f_b4(:,:) = czero  ; f_a12(:,:) = czero
       f_b8(:,:) = czero  ; f_a21(:,:) = czero
    ELSE
       ALLOCATE ( f_b8(1,1) )
    ENDIF
    !
    INQUIRE (file='mcd_inp',exist=l_mcd)
    IF (l_mcd) THEN
       OPEN (23,file='mcd_inp',STATUS='old',FORM='formatted')
       READ (23,*) emcd_lo,emcd_up
       CLOSE (23)
Daniel Wortmann's avatar
Daniel Wortmann committed
323 324
       ALLOCATE ( m_mcd(dimension%nstd,(3+1)**2,3*atoms%ntype,2) )
       ALLOCATE ( mcd(3*atoms%ntype,dimension%nstd,dimension%neigd) )
325 326 327 328
       IF (.not.banddos%dos) WRITE (*,*) 'For mcd-spectra set banddos%dos=T!'
    ELSE
       ALLOCATE ( m_mcd(1,1,1,1),mcd(1,1,1) )
    ENDIF
329

330 331
! calculation of core spectra (EELS) initializations -start-
    CALL corespec_init(atoms)
Gregor Michalicek's avatar
Gregor Michalicek committed
332
    IF(l_cs.AND.(mpi%isize.NE.1)) CALL juDFT_error('EELS + MPI not implemented', calledby = 'cdnval')
333 334 335
    IF(l_cs.AND.jspin.EQ.1) CALL corespec_gaunt()
! calculation of core spectra (EELS) initializations -end-

336 337
    ALLOCATE ( kveclo(atoms%nlotot) )

338 339 340
    IF (mpi%irank==0) THEN
       WRITE (6,FMT=8000) jspin
       WRITE (16,FMT=8000) jspin
341
       CALL openXMLElementPoly('mtCharges',(/'spin'/),(/jspin/))
342
    END IF
343 344 345 346 347 348 349 350 351
8000 FORMAT (/,/,10x,'valence density: spin=',i2)

    CALL cdn_read0(&
         eig_id,&
         mpi%irank,mpi%isize,jspin,dimension%jspd,&
         noco%l_noco,&
         ello,evac,epar,bkpt,wk,n_bands,n_size)!keep

    !+lo
352
    !---> if local orbitals are used, the eigenvector has a higher
353
    !---> dimension then nvd
Daniel Wortmann's avatar
Daniel Wortmann committed
354 355 356 357 358 359
    ALLOCATE ( aclo(atoms%nlod,atoms%ntype,jsp_start:jsp_end), &
         bclo(atoms%nlod,atoms%ntype,jsp_start:jsp_end),&
         cclo(atoms%nlod,atoms%nlod,atoms%ntype,jsp_start:jsp_end),&
         acnmt(0:atoms%lmaxd,atoms%nlod,sphhar%nlhd,atoms%ntype,jsp_start:jsp_end), &
         bcnmt(0:atoms%lmaxd,atoms%nlod,sphhar%nlhd,atoms%ntype,jsp_start:jsp_end), &
         ccnmt(atoms%nlod,atoms%nlod,sphhar%nlhd,atoms%ntype,jsp_start:jsp_end) )
360 361 362
    aclo(:,:,:) = 0.0 ; bclo(:,:,:) = 0.0 ; ccnmt(:,:,:,:,:) = 0.0
    acnmt(:,:,:,:,:)=0.0 ; bcnmt(:,:,:,:,:)=0.0 ; cclo(:,:,:,:)=0.0

363
    ALLOCATE ( qis(dimension%neigd,kpts%nkpt,dimension%jspd))
364

365 366 367 368 369 370 371 372
    skip_tt = dot_product(enpara%skiplo(:atoms%ntype,jspin),atoms%neq(:atoms%ntype))
    IF (noco%l_soc.OR.noco%l_noco)  skip_tt = 2 * skip_tt
    !-lo
    !---> set up l-dependent m.t. wavefunctions
    na = 1
    ncored = 0

    ALLOCATE ( flo(atoms%jmtd,2,atoms%nlod,dimension%jspd) )
373
    DO n = 1,atoms%ntype
374 375 376 377 378 379 380 381 382 383 384
       IF (input%cdinf.AND.mpi%irank==0) WRITE (6,FMT=8001) n
       DO  l = 0,atoms%lmax(n)
          DO ispin = jsp_start,jsp_end
             CALL radfun(&
                  l,n,ispin,epar(l,n,ispin),vr(1,0,n,ispin),atoms,&
                  f(1,1,l,ispin),g(1,1,l,ispin),usdus,&
                  nodeu,noded,wronk)
             IF (input%cdinf.AND.mpi%irank==0) WRITE (6,FMT=8002) l,&
                  epar(l,n,ispin),usdus%us(l,n,ispin),usdus%dus(l,n,ispin),nodeu,&
                  usdus%uds(l,n,ispin),usdus%duds(l,n,ispin),noded,usdus%ddn(l,n,ispin),&
                  wronk
385
          END DO
386 387 388 389 390 391
          IF (noco%l_mperp) THEN
             CALL int_21(&
                  f,g,atoms,n,l,&
                  mt21(l,n)%uun,mt21(l,n)%udn,&
                  mt21(l,n)%dun,mt21(l,n)%ddn)
          END IF
392 393 394 395 396 397 398 399
       END DO
       IF (l_mcd) THEN
          CALL mcd_init(&
               atoms,input,dimension,&
               vr(:,0,:,:),g,f,emcd_up,emcd_lo,n,jspin,&
               ncore,e_mcd,m_mcd)
          ncored = max(ncore(n),ncored)
       END IF
400 401 402 403 404

       IF(l_cs) CALL corespec_rme(atoms,input,n,dimension%nstd,&
                                  input%jspins,jspin,results%ef,&
                                  dimension%msh,vr(:,0,:,:),f,g)

405 406 407 408 409 410 411
       !
       !--->   generate the extra wavefunctions for the local orbitals,
       !--->   if there are any.
       !
       IF ( atoms%nlo(n) > 0 ) THEN
          DO ispin = jsp_start,jsp_end
             CALL radflo(atoms,n,ispin, ello(1,1,ispin),vr(:,0,n,ispin), f(1,1,0,ispin),&
412
                  g(1,1,0,ispin),mpi, usdus, uuilon,duilon,ulouilopn, flo(:,:,:,ispin))
413 414 415 416 417 418
          END DO
       END IF

       DO ilo = 1, atoms%nlo(n)
          IF (noco%l_mperp) THEN
             CALL int_21lo(f,g,atoms,n, flo,ilo,&
419 420 421
                  lo21(ilo,n)%uulon,lo21(ilo,n)%dulon,&
                  lo21(ilo,n)%uloun,lo21(ilo,n)%ulodn,&
                  uloulopn21(1,1,n))
422 423 424 425 426 427 428
          END IF
       END DO

       na = na + atoms%neq(n)
    END DO
    DEALLOCATE (flo)
8001 FORMAT (1x,/,/,' wavefunction parameters for atom type',i3,':',/,&
429 430 431 432
         t32,'radial function',t79,'energy derivative',/,t3,'l',t8,&
         'energy',t26,'value',t39,'derivative',t53,'nodes',t68,&
         'value',t81,'derivative',t95,'nodes',t107,'norm',t119,&
         'wronskian')
433 434 435
8002 FORMAT (i3,f10.5,2 (5x,1p,2e16.7,i5),1p,2e16.7)

    IF (input%film) vz0(:) = vz(vacuum%nmz,:)
436
    nsld=1
437 438 439 440
    !+q_sl
    IF ((banddos%ndir.EQ.-3).AND.banddos%dos) THEN
       IF (oneD%odi%d1)  CALL juDFT_error("layer-resolved feature does not work with 1D",calledby ="cdnval")
       CALL slab_dim(atoms, nsld)
Daniel Wortmann's avatar
Daniel Wortmann committed
441
       ALLOCATE ( nmtsl(atoms%ntype,nsld),nslat(atoms%nat,nsld) )
442 443 444
       ALLOCATE ( zsl(2,nsld),volsl(nsld) )
       ALLOCATE ( volintsl(nsld) )
       CALL slabgeom(&
445 446
            atoms,cell,nsld,&
            nsl,zsl,nmtsl,nslat,volsl,volintsl)
447 448 449

       ALLOCATE ( qintsl(nsld,dimension%neigd))
       ALLOCATE ( qmtsl(nsld,dimension%neigd))
Daniel Wortmann's avatar
Daniel Wortmann committed
450 451
       ALLOCATE ( orbcomp(dimension%neigd,23,atoms%nat) )
       ALLOCATE ( qmtp(dimension%neigd,atoms%nat) )
452
       IF (.NOT.input%film) qvac(:,:,:,jspin) = 0.0
453 454 455
    ELSE
       ALLOCATE(nmtsl(1,1),nslat(1,1),zsl(1,1),volsl(1),volintsl(1))
       ALLOCATE(qintsl(1,1),qmtsl(1,1),orbcomp(1,1,1),qmtp(1,1))
456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493
    END IF
    !-q_sl
    !
    !-->   loop over k-points: each can be a separate task
    !
    IF (kpts%nkpt < mpi%isize) THEN
       l_evp = .true.
       IF (l_mcd) THEN
          mcd(:,:,:) = 0.0
       ENDIF
       ener(:,:,:) = 0.0
       sqal(:,:,:) = 0.0
       qal(:,:,:,:) = 0.0
       enerlo(:,:,:) = 0.0
       sqlo(:,:,:) = 0.0
    ELSE
       l_evp = .false.
    END IF
    ALLOCATE ( we(dimension%neigd) )
    i_rec = 0 ; n_rank = 0
    DO ikpt = 1,kpts%nkpt
       i_rec = i_rec + 1
       IF ((mod(i_rec-1,mpi%isize).EQ.mpi%irank).OR.l_evp) THEN
          !-t3e
          we=0.0
          !--->    determine number of occupied bands and set weights (we)
          noccbd = 0
          DO i = 1,dimension%neigd ! nbands
             we(i) = results%w_iks(n_bands(n_rank)+i,ikpt,jspin)
             IF (noco%l_noco) we(i) = results%w_iks(i,ikpt,1)
             IF ((we(i).GE.1.e-8).OR.input%pallst) THEN
                noccbd = noccbd + 1
             ELSE
                we(i)=0.0
             END IF
          END DO
          ! uncomment this so that cdinf plots works for all states
          ! noccbd = neigd
494 495

          !
496
          ! -> Gu test: distribute ev's among the processors...
497
          !
498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523
          skip_t = skip_tt
          IF (l_evp.AND.(mpi%isize.GT.1)) THEN
             IF (banddos%dos) THEN
                noccbd_l = CEILING( real(n_bands(1)) / mpi%isize )
                n_start = mpi%irank*noccbd_l + 1
                n_end   = min( (mpi%irank+1)*noccbd_l , n_bands(1) )
             ELSE
                noccbd_l = CEILING( real(noccbd) / mpi%isize )
                n_start = mpi%irank*noccbd_l + 1
                n_end   = min( (mpi%irank+1)*noccbd_l , noccbd )
             END IF
             noccbd = n_end - n_start + 1
             IF (noccbd<1) THEN
                noccbd=0
             ELSE
                we(1:noccbd) = we(n_start:n_end)
             END IF
             IF (n_start > skip_tt) THEN
                skip_t  = 0
             END IF
             IF (n_end <= skip_tt) THEN
                skip_t  = noccbd
             END IF
             IF ((n_start <= skip_tt).AND.(n_end > skip_tt)) THEN
                skip_t  = mod(skip_tt,noccbd)
             END IF
524
          ELSE
525 526 527 528 529 530 531 532 533 534
             n_start = 1
             IF (banddos%dos) THEN
                noccbd_l = n_bands(1)
                n_end    = n_bands(1)
                noccbd   = n_bands(1)
             ELSE
                noccbd_l = noccbd
                n_end    = noccbd
             END IF
          END IF
535
          IF (zmat%l_real) THEN
536 537 538 539 540 541
             IF (.NOT.ALLOCATED(zMat%z_r)) THEN
                ALLOCATE (zMat%z_r(dimension%nbasfcn,dimension%neigd))
                zMat%nbasfcn = dimension%nbasfcn
                zMat%nbands = dimension%neigd
             END IF
             zMat%z_r = 0
542
          ELSE
543 544 545 546 547 548
             IF (.NOT.ALLOCATED(zMat%z_c)) THEN
                ALLOCATE (zMat%z_c(dimension%nbasfcn,dimension%neigd))
                zMat%nbasfcn = dimension%nbasfcn
                zMat%nbands = dimension%neigd
             END IF
             zMat%z_c = 0
549 550
          endif
          CALL cdn_read(&
551 552 553 554
               eig_id,dimension%nvd,dimension%jspd,mpi%irank,mpi%isize,&
               ikpt,jspin,dimension%nbasfcn,noco%l_ss,noco%l_noco,&
               noccbd,n_start,n_end,&
               lapw%nmat,lapw%nv,ello,evdu,epar,kveclo,&
555
               lapw%k1,lapw%k2,lapw%k3,bkpt,wk,nbands,eig,zMat)
556 557 558 559
#ifdef CPP_MPI
          ! Sinchronizes the RMA operations
          if (l_evp) CALL MPI_BARRIER(mpi%mpi_comm,ie)
#endif
560 561 562 563 564 565
          !IF (l_evp.AND.(isize.GT.1)) THEN
          !  eig(1:noccbd) = eig(n_start:n_end)
          !ENDIF
          !
          IF (vacuum%nstm.EQ.3.AND.input%film) THEN
             CALL nstm3(&
566 567 568 569 570
                  sym,atoms,vacuum,stars,ikpt,lapw%nv(jspin),&
                  input,jspin,kpts,&
                  cell,wk,lapw%k1(:,jspin),lapw%k2(:,jspin),&
                  evac(1,jspin),vz,vz0,&
                  gvac1d,gvac2d)
571
          END IF
572

573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594
          IF (noccbd.EQ.0) GO TO 199
          !
          !--->    if slice, only a certain bands are taken into account
          !--->    in order to do this the coresponding eigenvalues, eigenvectors
          !--->    and weights have to be copied to the beginning of the arrays
          !--->    eig, z and we and the number of occupied bands (noccbd) has to
          !--->    changed
          IF (sliceplot%slice) THEN
             IF (mpi%irank==0) WRITE (16,FMT=*) 'NNNE',sliceplot%nnne
             IF (mpi%irank==0) WRITE (16,FMT=*) 'sliceplot%kk',sliceplot%kk
             nslibd = 0
             IF (input%pallst) we(:nbands) = wk
             IF (sliceplot%kk.EQ.0) THEN
                IF (mpi%irank==0) THEN
                   WRITE (16,FMT='(a)') 'ALL K-POINTS ARE TAKEN IN SLICE'
                   WRITE (16,FMT='(a,i2)') ' sliceplot%slice: k-point nr.',ikpt
                END IF
                DO i = 1,nbands
                   IF (eig(i).GE.sliceplot%e1s .AND. eig(i).LE.sliceplot%e2s) THEN
                      nslibd = nslibd + 1
                      eig(nslibd) = eig(i)
                      we(nslibd) = we(i)
595
                      if (zmat%l_real) THEN
596
                         zMat%z_r(:,nslibd) = zMat%z_r(:,i)
597
                      else
598
                         zMat%z_c(:,nslibd) = zMat%z_c(:,i)
599
                      endif
600 601 602 603 604 605 606
                   END IF
                END DO
                IF (mpi%irank==0) WRITE (16,'(a,i3)') ' eigenvalues in sliceplot%slice:',nslibd
             ELSE IF (sliceplot%kk.EQ.ikpt) THEN
                IF (mpi%irank==0) WRITE (16,FMT='(a,i2)') ' sliceplot%slice: k-point nr.',ikpt
                IF ((sliceplot%e1s.EQ.0.0) .AND. (sliceplot%e2s.EQ.0.0)) THEN
                   IF (mpi%irank==0) WRITE (16,FMT='(a,i5,f10.5)') 'slice: eigenvalue nr.',&
607
                        sliceplot%nnne,eig(sliceplot%nnne)
608 609 610
                   nslibd = nslibd + 1
                   eig(nslibd) = eig(sliceplot%nnne)
                   we(nslibd) = we(sliceplot%nnne)
611
                   if (zmat%l_real) Then
612
                      zMat%z_r(:,nslibd) = zMat%z_r(:,sliceplot%nnne)
613
                   else
614
                      zMat%z_c(:,nslibd) = zMat%z_c(:,sliceplot%nnne)
615
                   endif
616 617 618
                ELSE
                   DO i = 1,nbands
                      IF (eig(i).GE.sliceplot%e1s .AND. eig(i).LE.sliceplot%e2s) THEN
619
                         nslibd = nslibd + 1
620 621
                         eig(nslibd) = eig(i)
                         we(nslibd) = we(i)
622
                         if (zmat%l_real) THEN
623
                            zMat%z_r(:,nslibd) = zMat%z_r(:,i)
624
                         else
625
                            zMat%z_c(:,nslibd) = zMat%z_c(:,i)
626
                         endif
627
                      END IF
628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650
                   END DO
                   IF (mpi%irank==0) WRITE (16,FMT='(a,i3)')' eigenvalues in sliceplot%slice:',nslibd
                END IF
             END IF
             noccbd = nslibd
             IF (nslibd.EQ.0) GO TO 199 !200
          END IF ! sliceplot%slice

          !--->    in normal iterations the charge density of the unoccupied
          !--->    does not need to be calculated (in pwden, vacden and abcof)
          IF (banddos%dos.AND. .NOT.(l_evp.AND.(mpi%isize.GT.1)) ) THEN
             noccbd=nbands
          END IF
          !     ----> add in spin-doubling factor
          we(:noccbd) = 2.*we(:noccbd)/input%jspins

          !---> pk non-collinear
          !--->    valence density in the interstitial and vacuum region
          !--->    has to be called only once (if jspin=1) in the non-collinear
          !--->    case
          !     ----> valence density in the interstitial region
          IF (.NOT.((jspin.EQ.2) .AND. noco%l_noco)) THEN
             CALL timestart("cdnval: pwden")
651
             CALL pwden(stars,kpts,banddos,oneD, input,mpi,noco,cell,atoms,sym,ikpt,&
652
                  jspin,lapw,noccbd,igq_fft,we, eig,bkpt,qpw,cdom,qis,results%force,f_b8,zMat)
653 654 655 656 657 658
             CALL timestop("cdnval: pwden")
          END IF
          !+new
          !--->    charge of each valence state in this k-point of the SBZ
          !--->    in the layer interstitial region of the film
          !
659
          IF (banddos%dos.AND.(banddos%ndir.EQ.-3)) THEN
660
             IF (.NOT.((jspin.EQ.2) .AND. noco%l_noco)) THEN
661
                CALL q_int_sl(jspin,stars,atoms,sym, volsl,volintsl,&
662
                     cell,noccbd,lapw, nsl,zsl,nmtsl,oneD, qintsl(:,:),zMat)
663 664
               
      !
665 666 667 668 669 670 671
             END IF
          END IF
          !-new c
          !--->    valence density in the vacuum region
          IF (input%film) THEN
             IF (.NOT.((jspin.EQ.2) .AND. noco%l_noco)) THEN
                CALL timestart("cdnval: vacden")
672 673
                CALL vacden(vacuum,dimension,stars,oneD, kpts,input, cell,atoms,noco,banddos,&
                        gvac1d,gvac2d, we,ikpt,jspin,vz,vz0, noccbd,bkpt,lapw, evac,eig,&
674
                        rhtxy,rht,qvac,qvlay, qstars,cdomvz,cdomvxy,zMat)
675 676 677 678 679 680 681 682 683 684 685
                CALL timestop("cdnval: vacden")
             END IF
             !--->       perform Brillouin zone integration and summation over the
             !--->       bands in order to determine the vacuum energy parameters.
             DO ispin = jsp_start,jsp_end
                DO ivac = 1,vacuum%nvac
                   pvac(ivac,ispin)=pvac(ivac,ispin)+dot_product(eig(:noccbd)*qvac(:noccbd,ivac,ikpt,ispin),we(:noccbd))
                   svac(ivac,ispin)=svac(ivac,ispin)+dot_product(qvac(:noccbd,ivac,ikpt,ispin),we(:noccbd))
                END DO
             END DO
          END IF
686

687 688 689
          !--->    valence density in the atomic spheres
          !--->    construct a(tilta) and b(tilta)
          IF (noco%l_mperp) THEN
Daniel Wortmann's avatar
Daniel Wortmann committed
690
             ALLOCATE ( acof(noccbd,0:dimension%lmd,atoms%nat,dimension%jspd),&
691
                                ! Deallocated before call to sympsi
Daniel Wortmann's avatar
Daniel Wortmann committed
692 693
                  bcof(noccbd,0:dimension%lmd,atoms%nat,dimension%jspd),                &
                  ccof(-atoms%llod:atoms%llod,noccbd,atoms%nlod,atoms%nat,dimension%jspd) )
694
          ELSE
Daniel Wortmann's avatar
Daniel Wortmann committed
695 696 697
             ALLOCATE ( acof(noccbd,0:dimension%lmd,atoms%nat,jspin:jspin),&
                  bcof(noccbd,0:dimension%lmd,atoms%nat,jspin:jspin),&
                  ccof(-atoms%llod:atoms%llod,noccbd,atoms%nlod,atoms%nat,jspin:jspin) )
698 699 700 701 702
          END IF

          DO ispin = jsp_start,jsp_end
             IF (input%l_f) THEN
                CALL timestart("cdnval: to_pulay")
Daniel Wortmann's avatar
Daniel Wortmann committed
703
                ALLOCATE (e1cof(noccbd,0:atoms%lmaxd*(atoms%lmaxd+2),atoms%nat),&
704
                                ! Deallocated after call to force_a21
Daniel Wortmann's avatar
Daniel Wortmann committed
705 706 707 708 709 710
                     e2cof(noccbd,0:atoms%lmaxd*(atoms%lmaxd+2),atoms%nat),&
                     acoflo(-atoms%llod:atoms%llod,noccbd,atoms%nlod,atoms%nat),&
                     bcoflo(-atoms%llod:atoms%llod,noccbd,atoms%nlod,atoms%nat),&
                     aveccof(3,noccbd,0:atoms%lmaxd*(atoms%lmaxd+2),atoms%nat),&
                     bveccof(3,noccbd,0:atoms%lmaxd*(atoms%lmaxd+2),atoms%nat),&
                     cveccof(3,-atoms%llod:atoms%llod,noccbd,atoms%nlod,atoms%nat) )
711 712
                CALL to_pulay(input,atoms,noccbd,sym, lapw, noco,cell,bkpt,noccbd,eig,usdus,&
                        kveclo,ispin,oneD, acof(:,0:,:,ispin),bcof(:,0:,:,ispin),&
713
                        e1cof,e2cof,aveccof,bveccof, ccof(-atoms%llod,1,1,1,ispin),acoflo,bcoflo,cveccof,zMat)
714 715 716 717
                CALL timestop("cdnval: to_pulay")

             ELSE
                CALL timestart("cdnval: abcof")
718
                CALL abcof(input,atoms,noccbd,sym, cell, bkpt,lapw,noccbd,usdus, noco,ispin,kveclo,oneD,&
719
                     acof(:,0:,:,ispin),bcof(:,0:,:,ispin),ccof(-atoms%llod:,:,:,:,ispin),zMat)
720
                CALL timestop("cdnval: abcof")
721

722
             END IF
723

724 725
             IF (atoms%n_u.GT.0) THEN
                CALL n_mat(atoms,sym,noccbd,usdus,ispin,we, acof(:,0:,:,ispin),bcof(:,0:,:,ispin),&
726
                     ccof(-atoms%llod:,:,:,:,ispin), n_mmp)
727 728 729 730 731 732 733 734
             END IF
             !
             !--->       perform Brillouin zone integration and summation over the
             !--->       bands in order to determine the energy parameters for each
             !--->       atom and angular momentum
             !
             IF (.not.sliceplot%slice) THEN
                CALL eparas(ispin,atoms,noccbd,mpi,ikpt,noccbd,we,eig,ccof,&
735 736 737 738 739
                     skip_t,l_evp,acof(:,0:,:,ispin),bcof(:,0:,:,ispin),usdus,&
                     ncore,l_mcd,m_mcd,&
                     enerlo(1,1,ispin),sqlo(1,1,ispin),&
                     ener(0,1,ispin),sqal(0,1,ispin),&
                     qal(0:,:,:,ispin),mcd)
740 741 742

                IF (noco%l_mperp.AND.(ispin == jsp_end)) THEN
                   CALL qal_21(atoms, input,noccbd,we,ccof,&
743 744
                        noco,acof,bcof,mt21,lo21,uloulopn21,&
                        qal,qmat)
745 746 747 748 749 750 751 752 753
                END IF
             END IF
             !
             !+new
             !--->    layer charge of each valence state in this k-point of the SBZ
             !--->    from the mt-sphere region of the film
             !
             IF (banddos%dos.AND.(banddos%ndir.EQ.-3))  THEN
                CALL q_mt_sl(ispin, atoms,noccbd,nsld, ikpt,noccbd,ccof(-atoms%llod,1,1,1,ispin),&
754 755
                     skip_t,noccbd, acof(:,0:,:,ispin),bcof(:,0:,:,ispin),usdus,&
                     nmtsl,nsl, qmtsl(:,:))
756 757 758 759

                INQUIRE (file='orbcomprot',exist=l_orbcomprot)
                IF (l_orbcomprot) THEN                           ! rotate ab-coeffs
                   CALL abcrot2(atoms, noccbd,&
760 761
                        acof(:,0:,:,ispin),bcof(:,0:,:,ispin),&
                        ccof(-atoms%llod:,:,:,:,ispin))
762 763 764 765 766 767 768 769 770
                END IF

                CALL orb_comp(ispin,noccbd,atoms,noccbd,usdus,acof(1:,0:,1:,ispin),bcof(1:,0:,1:,ispin),&
                     ccof(-atoms%llod:,1:,1:,1:,ispin), orbcomp, qmtp)
             END IF
             !-new
             !--->          set up coefficients for the spherical and
             CALL timestart("cdnval: rhomt")
             CALL rhomt(atoms,we,noccbd, acof(:,0:,:,ispin),bcof(:,0:,:,ispin),&
771
                  uu(0:,:,ispin),dd(0:,:,ispin),du(0:,:,ispin))
772 773 774 775
             CALL timestop("cdnval: rhomt")
             !+soc
             IF (noco%l_soc) THEN
                CALL orbmom(atoms,noccbd, we,acof(:,0:,:,ispin),bcof(:,0:,:,ispin),&
776 777
                     ccof(-atoms%llod:,:,:,:,ispin), orb(0:,-atoms%lmaxd:,:,ispin),orbl(:,-atoms%llod:,:,ispin),&
                     orblo(:,:,-atoms%llod:,:,ispin) )
778 779 780 781 782
             END IF
             !     -soc
             !--->          non-spherical m.t. density
             CALL timestart("cdnval: rhonmt")
             CALL rhonmt(atoms,sphhar, we,noccbd,sym, acof(:,0:,:,ispin),bcof(:,0:,:,ispin),&
783
                  uunmt(0:,:,:,ispin),ddnmt(0:,:,:,ispin), udnmt(0:,:,:,ispin),dunmt(0:,:,:,ispin))
784 785 786 787 788 789 790
             CALL timestop("cdnval: rhonmt")

             !--->          set up coefficients of the local orbitals and the
             !--->          flapw - lo cross terms for the spherical and
             !--->          non-spherical mt density
             CALL timestart("cdnval: rho(n)mtlo")
             CALL rhomtlo(atoms,&
791 792 793 794
                  noccbd,we,acof(:,0:,:,ispin),bcof(:,0:,:,ispin),&
                  ccof(-atoms%llod:,:,:,:,ispin),&
                  aclo(:,:,ispin),bclo(:,:,ispin),cclo(:,:,:,ispin))
             !
795
             CALL rhonmtlo(&
796 797 798 799 800
                  atoms,sphhar,&
                  noccbd,we,acof(:,0:,:,ispin),&
                  bcof(:,0:,:,ispin),ccof(-atoms%llod:,:,:,:,ispin),&
                  acnmt(0:,:,:,:,ispin),bcnmt(0:,:,:,:,ispin),&
                  ccnmt(:,:,:,:,ispin))
801 802 803 804
             CALL timestop("cdnval: rho(n)mtlo")

             IF (input%l_f) THEN
                CALL timestart("cdnval: force_a12/21")
805 806 807 808 809 810 811 812 813
                IF (.not.input%l_useapw) THEN
                   CALL force_a12(atoms,noccbd,sym, dimension,cell,oneD,&
                        we,ispin,noccbd,usdus,acof(:,0:,:,ispin),&
                        bcof(:,0:,:,ispin),e1cof,e2cof, acoflo,bcoflo, results,f_a12)
                ENDIF
                CALL force_a21(input,atoms,dimension,noccbd,sym,&
                     oneD,cell,we,ispin,epar(0:,:,ispin),noccbd,eig,usdus,acof(:,0:,:,ispin),&
                     bcof(:,0:,:,ispin),ccof(-atoms%llod:,:,:,:,ispin), aveccof,bveccof,cveccof,&
                     results,f_a21,f_b4)
814 815 816 817 818

                DEALLOCATE (e1cof,e2cof,aveccof,bveccof)
                DEALLOCATE (acoflo,bcoflo,cveccof)
                CALL timestop("cdnval: force_a12/21")
             END IF
819 820 821 822 823 824 825

             IF(l_cs) THEN
                CALL corespec_dos(atoms,usdus,ispin,dimension%lmd,kpts%nkpt,ikpt,&
                                  dimension%neigd,noccbd,results%ef,banddos%sig_dos,&
                                  eig,we,acof(1,0,1,ispin),bcof(1,0,1,ispin),&
                                  ccof(-atoms%llod,1,1,1,ispin))
             END IF
826 827 828 829
          END DO !--->    end loop over ispin

          IF (noco%l_mperp) THEN
             CALL rhomt21(atoms, we,noccbd,acof,bcof, ccof,&
830
                  mt21,lo21,uloulop21)
831 832
             IF (l_fmpl) THEN
                CALL rhonmt21(atoms,llpd,sphhar, we,noccbd,sym, acof,bcof,&
833
                     uunmt21,ddnmt21,udnmt21,dunmt21)
834 835 836 837
             END IF
          END IF

          DEALLOCATE (acof,bcof,ccof)
838
          !
839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854
199       CONTINUE
          IF ((banddos%dos .OR. banddos%vacdos .OR. input%cdinf)  ) THEN
             CALL timestart("cdnval: write_info")
             !
             !--->    calculate charge distribution of each state (l-character ...)
             !--->    and write the information to the files dosinp and vacdos
             !--->    for dos and bandstructure plots
             !

             !--dw    parallel writing of vacdos,dosinp....
             !        write data to direct access file first, write to formated file later by PE 0 only!
             !--dw    since z is no longer an argument of cdninf sympsi has to be called here!
             !
             cartk=matmul(bkpt,cell%bmat)
             IF (banddos%ndir.GT.0) THEN
                CALL sympsi(bkpt,lapw%nv(jspin),lapw%k1(:,jspin),lapw%k2(:,jspin),&
855
                     lapw%k3(:,jspin),sym,dimension,nbands,cell,eig,noco, ksym,jsym,zMat)
856 857 858 859 860
             END IF
             !
             !--dw   now write k-point data to tmp_dos
             !
             CALL write_dos(eig_id,ikpt,jspin,qal(:,:,:,jspin),qvac(:,:,ikpt,jspin),qis(:,ikpt,jspin),&
861 862 863
                  qvlay(:,:,:,ikpt,jspin),qstars,ksym,jsym,mcd,qintsl,&
                  qmtsl(:,:),qmtp(:,:),orbcomp)

864 865 866 867 868
             CALL timestop("cdnval: write_info")
             !-new_sl
          END IF

          !--->  end of loop over PE's
869
          IF (zmat%l_real) THEN
870 871 872 873
             DEALLOCATE (zMat%z_r)
          ELSE
             DEALLOCATE (zMat%z_c)
          END IF
874 875 876 877
       END IF ! --> end "IF ((mod(i_rec-1,mpi%isize).EQ.mpi%irank).OR.l_evp) THEN"
    END DO !---> end of k-point loop
    DEALLOCATE (we,f,g,usdus%us,usdus%dus,usdus%duds,usdus%uds,usdus%ddn)
    !+t3e
878
#ifdef CPP_MPI
879 880 881
    CALL timestart("cdnval: mpi_col_den")
    DO ispin = jsp_start,jsp_end
       CALL mpi_col_den(mpi,sphhar,atoms,oneD,stars,vacuum,&
882 883 884 885 886 887 888 889 890 891 892
            input,noco,l_fmpl,ispin,llpd, rhtxy(1,1,1,ispin),&
            rht(1,1,ispin),qpw(1,ispin), ener(0,1,ispin),sqal(0,1,ispin),&
            results,svac(1,ispin),pvac(1,ispin),uu(0,1,ispin),&
            dd(0,1,ispin),du(0,1,ispin),uunmt(0,1,1,ispin),ddnmt(0,1,1,ispin),&
            udnmt(0,1,1,ispin),dunmt(0,1,1,ispin),sqlo(1,1,ispin),&
            aclo(1,1,ispin),bclo(1,1,ispin),cclo(1,1,1,ispin),&
            acnmt(0,1,1,1,ispin),bcnmt(0,1,1,1,ispin),&
            ccnmt(1,1,1,1,ispin),enerlo(1,1,ispin),&
            orb(0,-atoms%lmaxd,1,ispin),orbl(1,-atoms%llod,1,ispin),&
            orblo(1,1,-atoms%llod,1,ispin),mt21,lo21,uloulop21,&
            uunmt21,ddnmt21,udnmt21,dunmt21,cdom,cdomvz,cdomvxy,n_mmp)
893 894
    END DO
    CALL timestop("cdnval: mpi_col_den")
895
#endif
896 897 898

    IF(l_cs) CALL corespec_ddscs(jspin,input%jspins)

899 900 901 902
    IF (((jspin.eq.input%jspins).OR.noco%l_mperp) .AND. (banddos%dos.or.banddos%vacdos.or.input%cdinf) ) THEN
       CALL timestart("cdnval: dos")
       IF (mpi%irank==0) THEN
          CALL doswrite(&
903 904 905 906 907
               eig_id,dimension,kpts,atoms,vacuum,&
               input,banddos,&
               sliceplot,noco,sym,&
               cell,&
               l_mcd,ncored,ncore,e_mcd,&
908
               results%ef,results%bandgap,nsld,oneD)
909 910
          IF (banddos%dos.AND.(banddos%ndir.EQ.-3)) THEN
             CALL Ek_write_sl(&
911 912 913 914
                  eig_id,dimension,kpts,atoms,vacuum,&
                  nsld,input,jspin,&
                  sym,cell,&
                  nsl,nslat)
915 916
          END IF
       END IF
917
#ifdef CPP_MPI                
918
       CALL MPI_BARRIER(mpi%mpi_comm,ie)
919
#endif
920 921 922 923 924
       CALL timestop("cdnval: dos")
    END IF

    IF (mpi%irank==0) THEN
       CALL cdnmt(&
925 926 927 928 929 930 931 932
            dimension%jspd,atoms,sphhar,llpd,&
            noco,l_fmpl,jsp_start,jsp_end,&
            epar,ello,vr(:,0,:,:),uu,du,dd,uunmt,udnmt,dunmt,ddnmt,&
            usdus,usdus%uloulopn,aclo,bclo,cclo,acnmt,bcnmt,ccnmt,&
            orb,orbl,orblo,mt21,lo21,uloulopn21,uloulop21,&
            uunmt21,ddnmt21,udnmt21,dunmt21,&
            chmom,clmom,&
            qa21,rho)
933 934 935 936 937

       DO ispin = jsp_start,jsp_end
          WRITE (6,*) 'Energy Parameters for spin:',ispin
          IF (.not.sliceplot%slice) THEN
             CALL mix_enpara(&
938 939 940 941 942 943 944
                  ispin,atoms,vacuum,obsolete,input,&
                  enpara,&
                  vr(:,0,:,:),vz,pvac(1,ispin),&
                  svac(1,ispin),&
                  ener(0,1,ispin),sqal(0,1,ispin),&
                  enerlo(1,1,ispin),&
                  sqlo(1,1,ispin))
945

946
             CALL w_enpara(&
947 948
                  atoms,jspin,input%film,&
                  enpara,16)
949 950 951 952 953 954 955 956 957 958 959 960 961 962 963 964 965 966
          END IF

          !--->      check continuity of charge density
          IF (input%cdinf) THEN
             CALL timestart("cdnval: cdninf-stuff")

             WRITE (6,FMT=8210) ispin
8210         FORMAT (/,5x,'check continuity of cdn for spin=',i2)
             IF (input%film .AND. .NOT.oneD%odi%d1) THEN
                !--->             vacuum boundaries
                npd = min(dimension%nspd,25)
                CALL points(xp,npd)
                DO ivac = 1,vacuum%nvac
                   sign = 3. - 2.*ivac
                   DO j = 1,npd
                      xp(3,j) = sign*cell%z1/cell%amat(3,3)
                   END DO
                   CALL checkdop(&
967 968 969 970
                        xp,npd,0,0,ivac,1,ispin,.true.,dimension,atoms,&
                        sphhar,stars,sym,&
                        vacuum,cell,oneD,&
                        qpw,rho,rhtxy,rht)
971 972 973 974 975 976
                END DO
             ELSE IF (oneD%odi%d1) THEN
                !-odim
                npd = min(dimension%nspd,25)
                CALL cylpts(xp,npd,cell%z1)
                CALL checkdop(&
977 978 979 980
                     xp,npd,0,0,ivac,1,ispin,.true.,dimension,atoms,&
                     sphhar,stars,sym,&
                     vacuum,cell,oneD,&
                     qpw,rho,rhtxy,rht)
981 982 983 984 985 986 987
                !+odim
             END IF
             !--->          m.t. boundaries
             nat = 1
             DO n = 1, atoms%ntype
                CALL sphpts(xp,dimension%nspd,atoms%rmt(n),atoms%pos(1,atoms%nat))
                CALL checkdop(&
988 989 990 991
                     xp,dimension%nspd,n,nat,0,-1,ispin,.true.,&
                     dimension,atoms,sphhar,stars,sym,&
                     vacuum,cell,oneD,&
                     qpw,rho,rhtxy,rht)
992 993 994 995 996 997 998 999 1000
                nat = nat + atoms%neq(n)
             END DO
             CALL timestop("cdnval: cdninf-stuff")

          END IF
          !+for
          !--->      forces of equ. A8 of Yu et al.
          IF ((input%l_f)) THEN
             CALL timestart("cdnval: force_a8")
1001 1002
             CALL force_a8(input,atoms,sphhar, ispin, vr,rho,&
                  f_a12,f_a21,f_b4,f_b8,results%force)
1003 1004
             CALL timestop("cdnval: force_a8")
          END IF
1005
          !-for
1006
       END DO ! end of loop ispin = jsp_start,jsp_end
1007
       CALL closeXMLElement('mtCharges')
1008 1009 1010
    END IF ! end of (mpi%irank==0)
    !+t3e
    !Note: no deallocation anymore, we rely on Fortran08 :-)
1011

1012 1013 1014 1015 1016 1017
    IF ((jsp_end.EQ.input%jspins)) THEN
       IF ((banddos%dos.OR.banddos%vacdos).AND.(banddos%ndir/=-2))  CALL juDFT_end("DOS OK",mpi%irank)
       IF (vacuum%nstm.EQ.3)  CALL juDFT_end("VACWAVE OK",mpi%irank)
    END IF
  END SUBROUTINE cdnval
END MODULE m_cdnval