cdngen.F90 21.8 KB
Newer Older
1 2 3 4 5
!--------------------------------------------------------------------------------
! 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.
!--------------------------------------------------------------------------------
6 7 8
      MODULE m_cdngen
      use m_juDFT
      CONTAINS
9 10 11
      SUBROUTINE cdngen(eig_id,mpi,input,banddos,sliceplot,vacuum,&
                        dimension,kpts,atoms,sphhar,stars,sym,obsolete,&
                        enpara,cell,noco,jij,results,oneD,coreSpecInput)
12 13
!
!     *****************************************************
14 15 16
!     Charge density generator
!         calls cdnval to generate the valence charge and the
!         core routines for the core contribution
17 18 19 20 21 22
!     *****************************************************
!
      USE m_constants, ONLY : pi_const,sfp_const
      USE m_umix
      USE m_prpqfftmap
      USE m_cdnval
23
      USE m_cdn_io
24
      USE m_pot_io
25 26 27 28 29 30 31 32 33
      USE m_wrtdop
      USE m_cdntot
      USE m_cdnovlp
      USE m_qfix
      USE m_rwnoco
      use m_cored
      use m_coredr
      use m_m_perp
      USE m_types
34
      USE m_xmlOutput
35 36 37 38
#ifdef CPP_MPI
      USE m_mpi_bc_pot
      USE m_mpi_bc_coreden
#endif
39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57
      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_jij),INTENT(IN)       :: jij
      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
58
      TYPE(t_coreSpecInput),INTENT(IN) :: coreSpecInput
59 60 61 62 63 64 65

!     .. Scalar Arguments ..
      INTEGER, INTENT (IN) :: eig_id
   
!     ..
!     .. Local Scalars ..
      REAL fix,qtot,scor,seig,smom,stot,sval,dummy
66
      REAL slmom,slxmom,slymom,sum,thetai,phii,fermiEnergyTemp
67
      INTEGER iter,ivac,j,jspin,jspmax,k,n,nt,ieig,ikpt
68
      INTEGER  ityp,ilayer,urec,itype,iatom,archiveType
69
      LOGICAL l_relax_any,exst,n_exist,l_st,l_qfix
70 71 72
      TYPE(t_noco)::noco_new
!     ..
!     .. Local Arrays ..
Daniel Wortmann's avatar
Daniel Wortmann committed
73 74
      REAL stdn(atoms%ntype,dimension%jspd),svdn(atoms%ntype,dimension%jspd),alpha_l(atoms%ntype),&
           rh(dimension%msh,atoms%ntype,dimension%jspd),qint(atoms%ntype,dimension%jspd)
75
      REAL tec(atoms%ntype,DIMENSION%jspd),rhTemp(dimension%msh,atoms%ntype,dimension%jspd)
Daniel Wortmann's avatar
Daniel Wortmann committed
76
      REAL chmom(atoms%ntype,dimension%jspd),clmom(3,atoms%ntype,dimension%jspd)
77 78 79
      INTEGER,ALLOCATABLE :: igq_fft(:)
      REAL   ,ALLOCATABLE :: vz(:,:,:),vr(:,:,:,:)
      REAL   ,ALLOCATABLE :: rht(:,:,:),rho(:,:,:,:)
Daniel Wortmann's avatar
Daniel Wortmann committed
80
      REAL   ,ALLOCATABLE :: qvac(:,:,:,:),qvlay(:,:,:,:,:)
81 82 83
      COMPLEX,ALLOCATABLE :: vpw(:,:),vzxy(:,:,:,:)
      COMPLEX,ALLOCATABLE :: qpw(:,:),rhtxy(:,:,:,:)
      COMPLEX,ALLOCATABLE :: n_mmp(:,:,:,:)
84
      CHARACTER(LEN=20)   :: attributes(4)
85
!---> pk non-collinear
Daniel Wortmann's avatar
Daniel Wortmann committed
86
      REAL    rhoint,momint,alphdiff(atoms%ntype)
87
      INTEGER igq2_fft(0:stars%kq1_fft*stars%kq2_fft-1)
88 89 90 91
      COMPLEX,ALLOCATABLE :: cdom(:),cdomvz(:,:),cdomvxy(:,:,:),qa21(:)
!---> pk non-collinear

      LOGICAL   l_enpara
92
      PARAMETER (l_st=.false.)
93 94 95 96 97
   
     
!
! Read Potential and keep only vr(:,0,:,:) and vz
!
98
      ALLOCATE(vpw(stars%ng3,dimension%jspd),vzxy(vacuum%nmzxyd,oneD%odi%n2d-1,2,dimension%jspd),&
Daniel Wortmann's avatar
Daniel Wortmann committed
99
     &       vz(vacuum%nmzd,2,dimension%jspd),vr(atoms%jmtd,0:sphhar%nlhd,atoms%ntype,dimension%jspd))
100

101 102 103 104 105 106 107 108 109
      IF (mpi%irank.EQ.0) THEN
         CALL readPotential(stars,vacuum,atoms,sphhar,input,sym,POT_ARCHIVE_TYPE_TOT_const,&
                            iter,vr,vpw,vz,vzxy)
      END IF
#ifdef CPP_MPI
      CALL mpi_bc_pot(mpi,stars,sphhar,atoms,input,vacuum,&
                      iter,vr,vpw,vz,vzxy)
#endif

110
      DEALLOCATE ( vpw,vzxy )
111
      ALLOCATE ( qpw(stars%ng3,dimension%jspd),rhtxy(vacuum%nmzxyd,oneD%odi%n2d-1,2,dimension%jspd) )
Daniel Wortmann's avatar
Daniel Wortmann committed
112
      ALLOCATE ( rho(atoms%jmtd,0:sphhar%nlhd,atoms%ntype,dimension%jspd),rht(vacuum%nmzd,2,dimension%jspd) )
113 114 115
!
! Read in input density
!
116 117
      archiveType = CDN_ARCHIVE_TYPE_CDN1_const
      IF(noco%l_noco) archiveType = CDN_ARCHIVE_TYPE_NOCO_const
118 119
      IF((.NOT.noco%l_noco).AND.mpi%irank.EQ.0) THEN
         ALLOCATE(cdom(1),cdomvz(1,1),cdomvxy(1,1,1))
120
         CALL readDensity(stars,vacuum,atoms,cell,sphhar,input,sym,oneD,CDN_ARCHIVE_TYPE_CDN1_const,&
121
                          CDN_INPUT_DEN_const,0,fermiEnergyTemp,l_qfix,iter,rho,qpw,rht,rhtxy,cdom,cdomvz,cdomvxy)
122 123
         DEALLOCATE(cdom,cdomvz,cdomvxy)
      END IF
124 125 126 127 128

      IF (mpi%irank.EQ.0) THEN
         INQUIRE(file='enpara',exist=l_enpara)
         IF (l_enpara) OPEN (40,file ='enpara',form = 'formatted',status ='unknown')
      ENDIF
Daniel Wortmann's avatar
Daniel Wortmann committed
129 130 131 132 133
      ALLOCATE (cdom(stars%ng3),cdomvz(vacuum%nmzd,2),cdomvxy(vacuum%nmzxyd,oneD%odi%n2d-1,2))
      ALLOCATE (qa21(atoms%ntype))
      ALLOCATE (qvac(dimension%neigd,2,kpts%nkpt,dimension%jspd))
      ALLOCATE (qvlay(dimension%neigd,vacuum%layerd,2,kpts%nkpt,dimension%jspd))
      ALLOCATE (igq_fft(0:stars%kq1_fft*stars%kq2_fft*stars%kq3_fft-1))
134 135 136 137 138
!
!
!--->    initialize density arrays with zero
!
         qa21(:) = cmplx(0.0,0.0)
Daniel Wortmann's avatar
Daniel Wortmann committed
139 140
         qvac(:,:,:,:) = 0.0 
         qvlay(:,:,:,:,:) = 0.0
141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162
         rho(:,:,:,:) = 0.0
         qpw(:,:) = cmplx(0.0,0.0)
         cdom(:) =  cmplx(0.0,0.0)
         IF (input%film) THEN
            rht(:,:,:) = 0.0
            cdomvz(:,:) = cmplx(0.0,0.0)
            rhtxy(:,:,:,:) = cmplx(0.0,0.0)
            cdomvxy(:,:,:) = cmplx(0.0,0.0)
         END IF
        
!--->    Set up pointer for backtransformation of from g-vector in
!        positive domain fof carge density fftibox into stars
!        In principle this can also be done in main program once.
!        It is done here to save memory.
!
         CALL prp_qfft_map(stars,sym, input, igq2_fft,igq_fft)

        
!
!--->    LDA+U: initialise density-matrix if needed
!
         IF (atoms%n_u.GT.0) THEN
Daniel Wortmann's avatar
Daniel Wortmann committed
163
            ALLOCATE (n_mmp(-3:3,-3:3,atoms%n_u,input%jspins))
164 165
            n_mmp(:,:,:,:) = cmplx(0.0,0.0)
         ELSE
Daniel Wortmann's avatar
Daniel Wortmann committed
166
            ALLOCATE (n_mmp(-3:-3,-3:-3,1,input%jspins))
167
         ENDIF
Daniel Wortmann's avatar
Daniel Wortmann committed
168
         n_mmp = CMPLX(0.0,0.0)
169 170 171 172 173 174 175 176

!
!--->    in a non-collinear calcuation where the off-diagonal part of
!        density matrix in the muffin-tins is calculated, the a- and
!        b-coef. for both spins are needed at once. Thus, cdnval is only
!        called once and both spin directions are calculated in a single
!        go.
!
177 178
         IF (mpi%irank.EQ.0) CALL openXMLElementNoAttributes('valenceDensity')

179 180
         jspmax = input%jspins
         IF (noco%l_mperp) jspmax = 1
181 182 183 184
         DO jspin = 1,jspmax
            CALL timestart("cdngen: cdnval")
            CALL cdnval(eig_id,&
                        mpi,kpts,jspin,sliceplot,noco, input,banddos,cell,atoms,enpara,stars, vacuum,dimension,&
185
                        sphhar,sym,obsolete,igq_fft,vr,vz(:,:,jspin),oneD,coreSpecInput,&
Daniel Wortmann's avatar
Daniel Wortmann committed
186
                        n_mmp(-3:,-3:,:,jspin),results, qpw,rhtxy,rho,rht,cdom,cdomvz,cdomvxy,qvac,qvlay,qa21, chmom,clmom)
187
            CALL timestop("cdngen: cdnval")
188
!-fo
189
         END DO
190
!-lda+U
Daniel Wortmann's avatar
Daniel Wortmann committed
191 192
      IF ((atoms%n_u.GT.0).and.(mpi%irank.EQ.0)) CALL u_mix(atoms,input%jspins,n_mmp)
      DEALLOCATE (n_mmp)
193 194 195 196
!-lda-U
!+t3e
      IF (mpi%irank.EQ.0) THEN
!-t3e
197
         IF (l_enpara) CLOSE (40)
198

199
         CALL cdntot(stars,atoms,sym, vacuum,input,cell,oneD, qpw,rho,rht,.TRUE., qtot,dummy)
200
         CALL closeXMLElement('valenceDensity')
201 202 203 204 205 206 207 208 209 210 211 212 213 214
!
!---> changes
!
      ENDIF ! mpi%irank = 0
      IF (input%kcrel.EQ.0) THEN
         results%seigc = 0.
!
! Generate input file ecore for subsequent GW calculation
! 11.2.2004 Arno Schindlmayr
!
         IF ((input%gw.eq.1 .or. input%gw.eq.3).AND.(mpi%irank.EQ.0)) THEN
            OPEN (15,file='ecore',status='unknown', action='write',form='unformatted')
         ENDIF

215 216 217 218
         rh = 0.0
         tec = 0.0
         qint = 0.0
         IF (input%frcor) THEN
219 220 221 222 223 224 225
            IF (mpi%irank.EQ.0) THEN
               CALL readCoreDensity(input,atoms,dimension,rh,tec,qint)
            END IF
#ifdef CPP_MPI
            CALL mpi_bc_coreDen(mpi,atoms,input,dimension,&
                                rh,tec,qint)
#endif
226 227 228
         END IF

         DO jspin = 1,input%jspins
229 230 231
            IF ((input%jspins.EQ.2).AND.(mpi%irank.EQ.0)) THEN
               DO n = 1,atoms%ntype
                  svdn(n,jspin) = rho(1,0,n,jspin)/ (sfp_const*atoms%rmsh(1,n)*atoms%rmsh(1,n))
232 233
               END DO
            END IF
234 235 236 237
!
!     block 1 unnecessary for slicing: begin
            IF (.NOT.sliceplot%slice) THEN
!     ---> add in core density
238 239 240 241 242 243 244 245 246 247
               IF (mpi%irank.EQ.0) THEN
                  CALL cored(input,jspin,atoms, rho,dimension, sphhar, vr(:,0,:,jspin), qint,rh,tec,seig)
                  rhTemp(:,:,jspin) = rh(:,:,jspin)
                  results%seigc = results%seigc + seig
                  IF (input%jspins.EQ.2) THEN
                     DO  n = 1,atoms%ntype
                        stdn(n,jspin) = rho(1,0,n,jspin)/ (sfp_const*atoms%rmsh(1,n)*atoms%rmsh(1,n))
                     END DO
                  END IF
               END IF  ! mpi%irank = 0
248
!     ---> add core tail charge to qpw
249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270
               IF ((noco%l_noco).AND.(mpi%irank.EQ.0)) THEN
!--->             pk non-collinear
!--->             add the coretail-charge to the constant interstitial
!--->             charge (star 0), taking into account the direction of
!--->             magnetisation of this atom
                  IF (jspin .EQ. 2) THEN
                     DO ityp = 1,atoms%ntype
                        rhoint  = (qint(ityp,1) + qint(ityp,2)) /cell%volint/input%jspins/2.0
                        momint  = (qint(ityp,1) - qint(ityp,2)) /cell%volint/input%jspins/2.0
!--->                   rho_11
                        qpw(1,1) = qpw(1,1) + rhoint + momint*cos(noco%beta(ityp))
!--->                   rho_22
                        qpw(1,2) = qpw(1,2) + rhoint - momint*cos(noco%beta(ityp))
!--->                   real part rho_21
                        cdom(1) = cdom(1) + cmplx(0.5*momint *cos(noco%alph(ityp))*sin(noco%beta(ityp)),0.0)
!--->                   imaginary part rho_21
                        cdom(1) = cdom(1) + cmplx(0.0,-0.5*momint *sin(noco%alph(ityp))*sin(noco%beta(ityp)))
                     END DO
                  END IF
!--->          pk non-collinear
               ELSE IF (input%ctail) THEN
                  CALL cdnovlp(mpi,&
271
                     sphhar,stars,atoms,sym, dimension,vacuum, cell, input,oneD,l_st, jspin,rh(:,:,jspin), qpw,rhtxy,rho,rht)
272
               ELSE IF (mpi%irank.EQ.0) THEN
273 274
                  DO ityp = 1,atoms%ntype
                     qpw(1,jspin) = qpw(1,jspin) + qint(ityp,jspin)/input%jspins/cell%volint
275 276
                  END DO
               END IF
277 278 279
!     block 1 unnecessary for slicing: end
            END IF
!
280
         END DO ! loop over spins
281 282 283
         IF (mpi%irank.EQ.0) THEN
            CALL writeCoreDensity(input,atoms,dimension,rhTemp,tec,qint)
         END IF
284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309
         IF ((input%gw.eq.1 .or. input%gw.eq.3).AND.(mpi%irank.EQ.0)) CLOSE(15)
      ELSE
! relativistic core implementation : kcrel.eq.1
         results%seigc = 0.
         IF ((input%jspins.EQ.2).AND.(mpi%irank.EQ.0)) THEN
            DO jspin = 1,input%jspins
               DO n = 1,atoms%ntype
                  svdn(n,jspin) = rho(1,0,n,jspin)/ (sfp_const*atoms%rmsh(1,n)*atoms%rmsh(1,n))
               END DO
            END DO
         END IF
!
!     block 1 unnecessary for slicing: begin
         IF (.NOT.sliceplot%slice) THEN
!     ---> add in core density
           IF (mpi%irank.EQ.0) THEN
            CALL coredr(input,atoms,seig, rho,dimension,sphhar,vr(:,0,:,:),qint,rh)
            results%seigc = results%seigc + seig
            IF (input%jspins.EQ.2) THEN
               DO jspin = 1,input%jspins
                  DO n = 1,atoms%ntype
                     stdn(n,jspin) = rho(1,0,n,jspin)/ (sfp_const*atoms%rmsh(1,n)*atoms%rmsh(1,n))
                  END DO
               END DO
            END IF
           ENDIF
310

311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333
            IF ((noco%l_noco).AND.(mpi%irank.EQ.0)) THEN
!---> pk non-collinear
!--->          add the coretail-charge to the constant interstitial
!--->          charge (star 0), taking into account the direction of
!--->          magnetisation of this atom
               DO ityp = 1,atoms%ntype
                  rhoint  = (qint(ityp,1) + qint(ityp,2)) /cell%volint/input%jspins/2.0
                  momint  = (qint(ityp,1) - qint(ityp,2)) /cell%volint/input%jspins/2.0
!--->             rho_11
                  qpw(1,1) = qpw(1,1) + rhoint + momint*cos(noco%beta(ityp))
!--->             rho_22
                  qpw(1,2) = qpw(1,2) + rhoint - momint*cos(noco%beta(ityp))
!--->             real part rho_21
                  cdom(1) = cdom(1) + cmplx(0.5*momint *cos(noco%alph(ityp))*sin(noco%beta(ityp)),0.0)
!--->             imaginary part rho_21
                  cdom(1) = cdom(1) + cmplx(0.0,-0.5*momint *sin(noco%alph(ityp))*sin(noco%beta(ityp)))
               ENDDO
!---> pk non-collinear
            ELSE
               DO jspin = 1,input%jspins
                  IF (input%ctail) THEN
!+gu hope this works as well
                     CALL cdnovlp(mpi, sphhar,stars,atoms,sym,&
334
                          dimension,vacuum, cell, input,oneD,l_st, jspin,rh(1,1,jspin), qpw,rhtxy,rho,rht)
335 336 337 338 339 340 341 342 343 344 345 346 347 348
                  ELSEIF (mpi%irank.EQ.0) THEN
                     DO ityp = 1,atoms%ntype
                        qpw(1,jspin) = qpw(1,jspin) + qint(ityp,jspin)/input%jspins/cell%volint
                     ENDDO
                  END IF
               END DO
            ENDIF
!     block 1 unnecessary for slicing: end
         END IF
! end relativistic core
      END IF
      IF (mpi%irank.EQ.0) THEN
!     block 2 unnecessary for slicing: begin
      IF (.NOT.sliceplot%slice) THEN
349
         CALL openXMLElementNoAttributes('allElectronCharges')
Daniel Wortmann's avatar
Daniel Wortmann committed
350
         CALL qfix(stars,atoms,sym,vacuum, sphhar,input,cell,oneD, qpw,rhtxy,rho,rht,.TRUE.,.true., fix)
351
         CALL closeXMLElement('allElectronCharges')
352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390
!---> pk non-collinear
         IF (noco%l_noco) THEN
            !--->    fix also the off-diagonal part of the density matrix
            cdom(:stars%ng3) = fix*cdom(:stars%ng3)
         IF (input%film) THEN
            cdomvz(:,:) = fix*cdomvz(:,:)
            cdomvxy(:,:,:) = fix*cdomvxy(:,:,:)
         END IF
         ENDIF
!---> pk non-collinear

!     ---> spin densities at the nucleus
!     ---> and magnetic moment in the spheres
         IF (input%jspins.EQ.2) THEN
            WRITE (6,FMT=8000)
            WRITE (16,FMT=8000)
            DO  n = 1,atoms%ntype
               sval = svdn(n,1) - svdn(n,input%jspins)
               stot = stdn(n,1) - stdn(n,input%jspins)
               scor = stot - sval
               WRITE (6,FMT=8010) n,stot,sval,scor,svdn(n,1),stdn(n,1)
               WRITE (16,FMT=8010) n,stot,sval,scor,svdn(n,1),stdn(n,1)
            enddo
          IF (noco%l_mperp) THEN
              ! angles in nocoinp file are (alph-alphdiff)
              iatom= 1
              DO n= 1,atoms%ntype
                IF (noco%l_ss) THEN
                  alphdiff(n)= 2.*pi_const*(  noco%qss(1)*atoms%taual(1,iatom)&
                       + noco%qss(2)*atoms%taual(2,iatom) + noco%qss(3)*atoms%taual(3,iatom) )
                ELSE
                  alphdiff(n)= 0.
                ENDIF
                iatom= iatom + atoms%neq(n)
              ENDDO
            ENDIF
            WRITE (6,FMT=8020)
            WRITE (16,FMT=8020)
            noco_new=noco
391
            CALL openXMLElement('magneticMomentsInMTSpheres',(/'units'/),(/'muBohr'/))
392 393 394 395
            DO  n = 1,atoms%ntype
               smom = chmom(n,1) - chmom(n,input%jspins)
               WRITE (6,FMT=8030) n,smom, (chmom(n,j),j=1,input%jspins)
               WRITE (16,FMT=8030) n,smom, (chmom(n,j),j=1,input%jspins)
396
               attributes = ''
397 398 399 400
               WRITE(attributes(1),'(i0)') n
               WRITE(attributes(2),'(f15.10)') smom
               WRITE(attributes(3),'(f15.10)') chmom(n,1)
               WRITE(attributes(4),'(f15.10)') chmom(n,2)
401 402 403
               CALL writeXMLElementFormPoly('magneticMoment',(/'atomType      ','moment        ','spinUpCharge  ',&
                                                               'spinDownCharge'/),&
                                            attributes,reshape((/8,6,12,14,6,15,15,15/),(/4,2/)))
404 405 406 407 408 409
               IF (noco%l_mperp) THEN
!--->             calculate the perpendicular part of the local moment
!--->             and relax the angle of the local moment or calculate
!--->             the constraint B-field.
                  CALL m_perp(atoms,n,noco_new,vr(:,0,:,:),chmom,qa21,alphdiff)
               ENDIF
410 411
            ENDDO
            CALL closeXMLElement('magneticMomentsInMTSpheres')
412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448

!--->       save the new nocoinp file if the dierctions of the local
!--->       moments are relaxed or a constraint B-field is calculated.
            l_relax_any = .false.
            iatom = 1
            DO itype = 1,atoms%ntype
              l_relax_any = l_relax_any.OR.noco%l_relax(itype)
            ENDDO
            IF (l_relax_any.OR.noco%l_constr) THEN
               IF (.not. noco%l_mperp) THEN
                  CALL juDFT_error ("(l_relax_any.OR.noco).AND.(.NOT. )" ,calledby ="cdngen")
               ENDIF
               DO itype = 1,atoms%ntype
                 IF ( noco%l_ss ) THEN
                   noco_new%alph(itype) = noco%alph(itype) - alphdiff(itype)
                   DO WHILE (noco_new%alph(n) > +pi_const)
                     noco_new%alph(n)= noco_new%alph(n) - 2.*pi_const
                   ENDDO
                   DO WHILE (noco_new%alph(n) < -pi_const)
                     noco_new%alph(n)= noco_new%alph(n) + 2.*pi_const
                   ENDDO
                 ELSE
                   noco_new%alph(itype) = noco%alph(itype)
                 ENDIF
               ENDDO

               OPEN (24,file='nocoinp',form='formatted', status='old')
               REWIND (24)
               CALL rw_noco_write(atoms,jij,noco_new, input)
               CLOSE (24)
            ENDIF

            IF (noco%l_soc) THEN
              thetai = noco%theta
              phii   = noco%phi
              WRITE (6,FMT=9020)
              WRITE (16,FMT=9020)
449
              CALL openXMLElement('orbitalMagneticMomentsInMTSpheres',(/'units'/),(/'muBohr'/))
450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470
              DO n = 1,atoms%ntype
                 IF (noco%l_noco) THEN
                   thetai = noco%beta(n)
                   phii =   noco%alph(n)
                 ENDIF
!
! magn. moment(-)
!
                 slxmom = clmom(1,n,1)+clmom(1,n,2)
                 slymom = clmom(2,n,1)+clmom(2,n,2)
                 slmom =  clmom(3,n,1)+clmom(3,n,2)
!
!  rotation: orbital moment || spin moment (extended to incude phi - hopefully)
!
                 slmom   = cos(thetai)*slmom + sin(thetai)* (cos(phii)*slxmom + sin(phii)*slymom)
                 clmom(3,n,1) = cos(thetai)*clmom(3,n,1) + sin(thetai)*&
                      (cos(phii)*clmom(1,n,1) + sin(phii)*clmom(2,n,1))
                 clmom(3,n,2) = cos(thetai)*clmom(3,n,2) + sin(thetai)*&
                      (cos(phii)*clmom(1,n,2) + sin(phii)*clmom(2,n,2))
                 WRITE (6,FMT=8030) n,slmom,(clmom(3,n,j),j=1,2)
                 WRITE (16,FMT=8030) n,slmom,(clmom(3,n,j),j=1,2)
471 472 473 474 475 476 477 478
                 attributes = ''
                 WRITE(attributes(1),'(i0)') n
                 WRITE(attributes(2),'(f15.10)') slmom
                 WRITE(attributes(3),'(f15.10)') clmom(3,n,1)
                 WRITE(attributes(4),'(f15.10)') clmom(3,n,2)
                 CALL writeXMLElementFormPoly('orbMagMoment',(/'atomType      ','moment        ','spinUpCharge  ',&
                                                               'spinDownCharge'/),&
                                              attributes,reshape((/8,6,12,14,6,15,15,15/),(/4,2/)))
479 480 481
!                WRITE (16,FMT=8030) n,slxmom,(clmom(1,n,j),j=1,2)
!                WRITE (16,FMT=8030) n,slymom,(clmom(2,n,j),j=1,2)
              END DO
482
              CALL closeXMLElement('orbitalMagneticMomentsInMTSpheres')
483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507
            END IF
         END IF
!     block 2 unnecessary for slicing: end
      END IF
 9020 FORMAT (/,/,10x,'orb. magnetic moments in the spheres:',/,10x,&
     &       'type',t22,'moment',t33,'spin-up',t43,'spin-down')
 8000 FORMAT (/,/,10x,'spin density at the nucleus:',/,10x,'type',t25,&
     &       'input%total',t42,'valence',t65,'core',t90,&
     &       'majority valence and input%total density',/)
 8010 FORMAT (i13,2x,3e20.8,5x,2e20.8)
 8020 FORMAT (/,/,2x,'-->  magnetic moments in the spheres:',/,2x,&
     &       'mm -->   type',t22,'moment',t33,'spin-up',t43,'spin-down')
 8030 FORMAT (2x,'--> mm',i8,2x,3f12.5)
!
      IF (sliceplot%slice) THEN
         OPEN (20,file='cdn_slice',form='unformatted',status='unknown')
         CALL wrtdop(stars,vacuum,atoms,sphhar, input,sym, 20, iter,rho,qpw,rht,rhtxy)
         IF (noco%l_noco) THEN
            WRITE (20) (cdom(k),k=1,stars%ng3)
            IF (input%film) THEN
               WRITE (20) ((cdomvz(j,ivac),j=1,vacuum%nmz),ivac=1,vacuum%nvac)
               WRITE (20) (((cdomvxy(j,k-1,ivac),j=1,vacuum%nmzxy),k=2,oneD%odi%nq2) ,ivac=1,vacuum%nvac)
            ENDIF
         ENDIF
         CLOSE(20) 
508
          CALL juDFT_end("slice OK")
509
      END IF
510

511
      CALL writeDensity(stars,vacuum,atoms,cell,sphhar,input,sym,oneD,archiveType,&
512 513
                        CDN_OUTPUT_DEN_const,0,results%last_distance,results%ef,.FALSE.,iter,&
                        rho,qpw,rht,rhtxy,cdom,cdomvz,cdomvxy)
514 515
      ENDIF

Daniel Wortmann's avatar
Daniel Wortmann committed
516
      DEALLOCATE (cdom,cdomvz,cdomvxy,qvac,qvlay,qa21)
517 518
      DEALLOCATE (qpw,rhtxy,rho,rht,igq_fft)

519
      IF (sliceplot%slice) CALL juDFT_end("sliceplot%slice OK",mpi%irank)
520 521 522 523

      RETURN
      END SUBROUTINE cdngen
      END MODULE m_cdngen