cdnmt.f90 14 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 9 10 11 12 13 14 15 16 17 18 19 20 21
MODULE m_cdnmt
  !***********************************************************************
  !     This subroutine calculates the spherical and non-spherical charge-
  !     density and the orbital moment inside the muffin-tin spheres.
  !     Philipp Kurz 2000-02-03
  !***********************************************************************
CONTAINS
  SUBROUTINE cdnmt(jspd,atoms,sphhar,llpd, noco,l_fmpl,jsp_start,jsp_end, epar,&
       ello,vr,uu,du,dd,uunmt,udnmt,dunmt,ddnmt, usdus,uloulopn,aclo,bclo,cclo,&
       acnmt,bcnmt,ccnmt, orb,orbl,orblo,mt21,lo21,uloulopn21,uloulop21, uunmt21,&
       ddnmt21,udnmt21,dunmt21, chmom,clmom, qa21,rho)
    use m_constants,only: sfp_const
    USE m_rhosphnlo
    USE m_radfun
    USE m_orbmom2
    USE m_types
22
    USE m_xmlOutput
23 24 25 26 27 28 29 30 31 32 33 34
    IMPLICIT NONE
    TYPE(t_usdus),INTENT(INOUT):: usdus !in fact only the lo part is intent(in)
    TYPE(t_noco),INTENT(IN)    :: noco
    TYPE(t_sphhar),INTENT(IN)  :: sphhar
    TYPE(t_atoms),INTENT(IN)   :: atoms

    !     .. Scalar Arguments ..
    INTEGER, INTENT (IN) :: llpd 
    INTEGER, INTENT (IN) :: jsp_start,jsp_end,jspd
    LOGICAL, INTENT (IN) :: l_fmpl
    !     ..
    !     .. Array Arguments ..
Daniel Wortmann's avatar
Daniel Wortmann committed
35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65
    REAL, INTENT    (IN) :: epar(0:atoms%lmaxd,atoms%ntype,jspd)
    REAL, INTENT    (IN) :: vr(atoms%jmtd,atoms%ntype,jspd)
    REAL, INTENT    (IN) :: ello(atoms%nlod,atoms%ntype,jspd)
    REAL, INTENT    (IN) :: uloulopn(atoms%nlod,atoms%nlod,atoms%ntype,jsp_start:jsp_end)
    REAL, INTENT    (IN) :: aclo(atoms%nlod,atoms%ntype,jsp_start:jsp_end)
    REAL, INTENT    (IN) :: bclo(atoms%nlod,atoms%ntype,jsp_start:jsp_end)
    REAL, INTENT    (IN) :: cclo(atoms%nlod,atoms%nlod,atoms%ntype,jsp_start:jsp_end)
    REAL, INTENT    (IN) :: acnmt(0:atoms%lmaxd,atoms%nlod,sphhar%nlhd,atoms%ntype,jsp_start:jsp_end)
    REAL, INTENT    (IN) :: bcnmt(0:atoms%lmaxd,atoms%nlod,sphhar%nlhd,atoms%ntype,jsp_start:jsp_end)
    REAL, INTENT    (IN) :: ccnmt(atoms%nlod,atoms%nlod,sphhar%nlhd,atoms%ntype,jsp_start:jsp_end)
    REAL, INTENT    (IN) :: uu(0:atoms%lmaxd,atoms%ntype,jsp_start:jsp_end)
    REAL, INTENT    (IN) :: du(0:atoms%lmaxd,atoms%ntype,jsp_start:jsp_end)
    REAL, INTENT    (IN) :: dd(0:atoms%lmaxd,atoms%ntype,jsp_start:jsp_end)
    REAL, INTENT    (IN) :: uunmt(0:llpd,sphhar%nlhd,atoms%ntype,jsp_start:jsp_end)
    REAL, INTENT    (IN) :: udnmt(0:llpd,sphhar%nlhd,atoms%ntype,jsp_start:jsp_end)
    REAL, INTENT    (IN) :: dunmt(0:llpd,sphhar%nlhd,atoms%ntype,jsp_start:jsp_end)
    REAL, INTENT    (IN) :: ddnmt(0:llpd,sphhar%nlhd,atoms%ntype,jsp_start:jsp_end)
    REAL, INTENT    (IN) :: uloulopn21(atoms%nlod,atoms%nlod,atoms%ntype)
    COMPLEX, INTENT (IN) :: uloulop21(atoms%nlod,atoms%nlod,atoms%ntype)
    COMPLEX, INTENT (IN) :: ddnmt21((atoms%lmaxd+1)**2,sphhar%nlhd,atoms%ntype)  
    COMPLEX, INTENT (IN) :: dunmt21((atoms%lmaxd+1)**2,sphhar%nlhd,atoms%ntype)  
    COMPLEX, INTENT (IN) :: udnmt21((atoms%lmaxd+1)**2,sphhar%nlhd,atoms%ntype)  
    COMPLEX, INTENT (IN) :: uunmt21((atoms%lmaxd+1)**2,sphhar%nlhd,atoms%ntype)  
    REAL, INTENT   (OUT) :: chmom(atoms%ntype,jspd),clmom(3,atoms%ntype,jspd)
    REAL, INTENT (INOUT) :: rho(:,0:,:,:)!(toms%jmtd,0:sphhar%nlhd,atoms%ntype,jspd)
    COMPLEX, INTENT(INOUT) :: qa21(atoms%ntype)
    TYPE (t_orb),  INTENT (IN) :: orb(0:atoms%lmaxd,-atoms%lmaxd:atoms%lmaxd,atoms%ntype,jsp_start:jsp_end)
    TYPE (t_orbl), INTENT (IN) :: orbl(atoms%nlod,-atoms%llod:atoms%llod,atoms%ntype,jsp_start:jsp_end)
    TYPE (t_orblo),INTENT (IN) :: orblo(atoms%nlod,atoms%nlod,-atoms%llod:atoms%llod,atoms%ntype,jsp_start:jsp_end)
    TYPE (t_mt21), INTENT (IN) :: mt21(0:atoms%lmaxd,atoms%ntype)
    TYPE (t_lo21), INTENT (IN) :: lo21(atoms%nlod,atoms%ntype)
66 67 68
    !     ..
    !     .. Local Scalars ..
    INTEGER itype,na,nd,l,lp,llp ,lh,j,ispin,noded,nodeu
Uliana Alekseeva's avatar
Uliana Alekseeva committed
69
    INTEGER ilo,ilop,i
70 71 72 73
    REAL s,wronk,sumlm,qmtt
    COMPLEX cs
    !     ..
    !     .. Local Arrays ..
Uliana Alekseeva's avatar
Uliana Alekseeva committed
74
    REAL qmtl(0:atoms%lmaxd,jspd,atoms%ntype),qmtllo(0:atoms%lmaxd)
75
    CHARACTER(LEN=20) :: attributes(6)
76 77 78 79 80 81

    !     ..
    !     .. Allocatable Arrays ..
    REAL,    ALLOCATABLE :: f(:,:,:,:),g(:,:,:,:)
    COMPLEX, ALLOCATABLE :: rho21(:,:,:)
    !
82 83

    CALL timestart("cdnmt")
84

85
    IF (noco%l_mperp) THEN
Daniel Wortmann's avatar
Daniel Wortmann committed
86 87 88
       ALLOCATE ( usdus%us(0:atoms%lmaxd,atoms%ntype,jspd),usdus%uds(0:atoms%lmaxd,atoms%ntype,jspd) )
       ALLOCATE ( usdus%dus(0:atoms%lmaxd,atoms%ntype,jspd),usdus%duds(0:atoms%lmaxd,atoms%ntype,jspd) )
       ALLOCATE ( usdus%ddn(0:atoms%lmaxd,atoms%ntype,jspd) )
89
       IF (l_fmpl) THEN
Daniel Wortmann's avatar
Daniel Wortmann committed
90
          ALLOCATE ( rho21(atoms%jmtd,0:sphhar%nlhd,atoms%ntype) )
91 92 93
          rho21(:,:,:) = cmplx(0.0,0.0)
       ENDIF
    ELSE
Daniel Wortmann's avatar
Daniel Wortmann committed
94 95 96 97 98
       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) )
99
    ENDIF
100 101 102 103 104 105 106 107 108 109 110 111 112 113

    !$OMP PARALLEL DEFAULT(none) &
    !$OMP SHARED(usdus,rho,chmom,clmom,qa21,rho21) &
    !$OMP SHARED(atoms,jsp_start,jsp_end,epar,vr,uu,dd,du,sphhar,uloulopn,ello,aclo,bclo,cclo) &
    !$OMP SHARED(acnmt,bcnmt,ccnmt,orb,orbl,orblo,ddnmt,udnmt,dunmt,uunmt,mt21,lo21,uloulop21)&
    !$OMP SHARED(uloulopn21,noco,l_fmpl,uunmt21,ddnmt21,dunmt21,udnmt21,jspd)&
    !$OMP PRIVATE(itype,na,ispin,l,f,g,nodeu,noded,wronk,i,j,s,qmtllo,qmtt,qmtl,nd,lh,lp,llp,cs)
    IF (noco%l_mperp) THEN
       ALLOCATE ( f(atoms%jmtd,2,0:atoms%lmaxd,jspd),g(atoms%jmtd,2,0:atoms%lmaxd,jspd) )
    ELSE
       ALLOCATE ( f(atoms%jmtd,2,0:atoms%lmaxd,jsp_start:jsp_end) )
       ALLOCATE ( g(atoms%jmtd,2,0:atoms%lmaxd,jsp_start:jsp_end) )
    ENDIF

114 115 116
    qmtl = 0
    
    !$OMP DO
117
    DO itype = 1,atoms%ntype
Uliana Alekseeva's avatar
Uliana Alekseeva committed
118 119 120 121
       na = 1
       DO i = 1, itype - 1
          na = na + atoms%neq(i)
       ENDDO
122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152
       !--->    spherical component
       DO ispin = jsp_start,jsp_end
          DO l = 0,atoms%lmax(itype)
             CALL radfun(l,itype,ispin,epar(l,itype,ispin),vr(1,itype,ispin),atoms,&
                  f(1,1,l,ispin),g(1,1,l,ispin),usdus, nodeu,noded,wronk)
             DO j = 1,atoms%jri(itype)
                s = uu(l,itype,ispin)*( f(j,1,l,ispin)*f(j,1,l,ispin)+f(j,2,l,ispin)*f(j,2,l,ispin) )&
                     +   dd(l,itype,ispin)*( g(j,1,l,ispin)*g(j,1,l,ispin)+g(j,2,l,ispin)*g(j,2,l,ispin) )&
                     + 2*du(l,itype,ispin)*( f(j,1,l,ispin)*g(j,1,l,ispin)+f(j,2,l,ispin)*g(j,2,l,ispin) )
                rho(j,0,itype,ispin) = rho(j,0,itype,ispin)+ s/(atoms%neq(itype)*sfp_const)
             ENDDO
          ENDDO

          !--->       add the contribution of the local orbitals and flapw - lo
          !--->       cross-terms to rho, qmtl. the latter are stored in
          !--->       qmtllo. initialize qmtllo
          DO l = 0,atoms%lmaxd
             qmtllo(l) = 0.0
          END DO

          CALL rhosphnlo(itype,atoms,sphhar,&
               uloulopn(1,1,itype,ispin),usdus%dulon(1,itype,ispin),&
               usdus%uulon(1,itype,ispin),ello(1,itype,ispin),&
               vr(1,itype,ispin),aclo(1,itype,ispin),bclo(1,itype,ispin),&
               cclo(1,1,itype,ispin),acnmt(0,1,1,itype,ispin),&
               bcnmt(0,1,1,itype,ispin),ccnmt(1,1,1,itype,ispin),&
               f(1,1,0,ispin),g(1,1,0,ispin),&
               rho(:,0:,itype,ispin),qmtllo)


          !--->       l-decomposed density for each atom type
Uliana Alekseeva's avatar
Uliana Alekseeva committed
153
          qmtt = 0.0
154
          DO l = 0,atoms%lmax(itype)
Uliana Alekseeva's avatar
Uliana Alekseeva committed
155
             qmtl(l,ispin,itype) = ( uu(l,itype,ispin)+dd(l,itype,ispin)&
156
                  &              *usdus%ddn(l,itype,ispin) )/atoms%neq(itype) + qmtllo(l)
Uliana Alekseeva's avatar
Uliana Alekseeva committed
157
             qmtt = qmtt + qmtl(l,ispin,itype)
158 159
          END DO
          chmom(itype,ispin) = qmtt
160

161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256
          !+soc
          !--->       spherical angular component
          IF (noco%l_soc) THEN
             CALL orbmom2(&
                  atoms,itype,&
                  usdus%ddn(0,itype,ispin),&
                  orb(0,-atoms%lmaxd,itype,ispin),usdus%uulon(1,itype,ispin),&
                  usdus%dulon(1,itype,ispin),uloulopn(1,1,itype,ispin),&
                  orbl(1,-atoms%llod,itype,ispin),orblo(1,1,-atoms%llod,itype,ispin),&
                  clmom(1,itype,ispin))!keep
          ENDIF
          !-soc
          !--->       non-spherical components
          nd = atoms%ntypsy(na)
          DO lh = 1,sphhar%nlh(nd)
             DO l = 0,atoms%lmax(itype)
                DO lp = 0,l
                   llp = (l* (l+1))/2 + lp
                   DO j = 1,atoms%jri(itype)
                      s = uunmt(llp,lh,itype,ispin)*( &
                           f(j,1,l,ispin)*f(j,1,lp,ispin)+ f(j,2,l,ispin)*f(j,2,lp,ispin) )&
                           + ddnmt(llp,lh,itype,ispin)*(g(j,1,l,ispin)*g(j,1,lp,ispin)&
                           + g(j,2,l,ispin)*g(j,2,lp,ispin) )&
                           + udnmt(llp,lh,itype,ispin)*(f(j,1,l,ispin)*g(j,1,lp,ispin)&
                           + f(j,2,l,ispin)*g(j,2,lp,ispin) )&
                           + dunmt(llp,lh,itype,ispin)*(g(j,1,l,ispin)*f(j,1,lp,ispin)&
                           + g(j,2,l,ispin)*f(j,2,lp,ispin) )
                      rho(j,lh,itype,ispin) = rho(j,lh,itype,ispin)+ s/atoms%neq(itype)
                   ENDDO
                ENDDO
             ENDDO
          ENDDO
       ENDDO ! end of spin loop (ispin = jsp_start,jsp_end)

       IF (noco%l_mperp) THEN

          !--->      calculate off-diagonal integrated density
          DO l = 0,atoms%lmax(itype)
             qa21(itype) = qa21(itype) + conjg(&
                  mt21(l,itype)%uu * mt21(l,itype)%uun +&
                  mt21(l,itype)%ud * mt21(l,itype)%udn +&
                  mt21(l,itype)%du * mt21(l,itype)%dun +&
                  mt21(l,itype)%dd * mt21(l,itype)%ddn )/atoms%neq(itype)
          ENDDO
          DO ilo = 1, atoms%nlo(itype)
             qa21(itype) = qa21(itype) + conjg(&
                  lo21(ilo,itype)%ulou * lo21(ilo,itype)%uloun +&
                  lo21(ilo,itype)%ulod * lo21(ilo,itype)%ulodn +&
                  lo21(ilo,itype)%uulo * lo21(ilo,itype)%uulon +&
                  lo21(ilo,itype)%dulo * lo21(ilo,itype)%dulon )/&
                  atoms%neq(itype)
             DO ilop = 1, atoms%nlo(itype)
                qa21(itype) = qa21(itype) + conjg(&
                     uloulop21(ilo,ilop,itype) *&
                     uloulopn21(ilo,ilop,itype) )/atoms%neq(itype)
             ENDDO
          ENDDO

          IF (l_fmpl) THEN
             !--->        the following part can be used to calculate the full magnet.
             !--->        density without the atomic sphere approximation for the
             !--->        magnet. density, e.g. for plotting.
             !--->        calculate off-diagonal part of the density matrix
             !--->        spherical component
             DO l = 0,atoms%lmax(itype)
                DO j = 1,atoms%jri(itype)
                   cs = mt21(l,itype)%uu*( f(j,1,l,2)*f(j,1,l,1) +f(j,2,l,2)*f(j,2,l,1) )&
                        + mt21(l,itype)%ud*( f(j,1,l,2)*g(j,1,l,1) +f(j,2,l,2)*g(j,2,l,1) )&
                        + mt21(l,itype)%du*( g(j,1,l,2)*f(j,1,l,1) +g(j,2,l,2)*f(j,2,l,1) )&
                        + mt21(l,itype)%dd*( g(j,1,l,2)*g(j,1,l,1) +g(j,2,l,2)*g(j,2,l,1) )
                   rho21(j,0,itype) = rho21(j,0,itype)+ conjg(cs)/(atoms%neq(itype)*sfp_const)
                ENDDO
             ENDDO

             !--->        non-spherical components
             nd = atoms%ntypsy(na)
             DO lh = 1,sphhar%nlh(nd)
                DO l = 0,atoms%lmax(itype)
                   DO lp = 0,atoms%lmax(itype)
                      llp = lp*(atoms%lmax(itype)+1)+l+1
                      DO j = 1,atoms%jri(itype)
                         cs = uunmt21(llp,lh,itype)*(f(j,1,lp,2)*f(j,1,l,1)&
                              + f(j,2,lp,2)*f(j,2,l,1) )+ udnmt21(llp,lh,itype)*(f(j,1,lp,2)*g(j,1,l,1)&
                              + f(j,2,lp,2)*g(j,2,l,1) )+ dunmt21(llp,lh,itype)*(g(j,1,lp,2)*f(j,1,l,1)&
                              + g(j,2,lp,2)*f(j,2,l,1) )+ ddnmt21(llp,lh,itype)*(g(j,1,lp,2)*g(j,1,l,1)&
                              + g(j,2,lp,2)*g(j,2,l,1) )
                         rho21(j,lh,itype)= rho21(j,lh,itype)+ conjg(cs)/atoms%neq(itype)
                      ENDDO
                   ENDDO
                ENDDO
             ENDDO

          ENDIF ! l_fmpl
       ENDIF ! noco%l_mperp

    ENDDO ! end of loop over atom types
257
    !$OMP END DO
258
    DEALLOCATE ( f,g)
259
    !$OMP END PARALLEL
Uliana Alekseeva's avatar
Uliana Alekseeva committed
260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282

    WRITE (6,FMT=8000)
    WRITE (16,FMT=8000)
8000 FORMAT (/,5x,'l-like charge',/,t6,'atom',t15,'s',t24,'p',&
         &     t33,'d',t42,'f',t51,'total')

    DO itype = 1,atoms%ntype
       DO ispin = jsp_start,jsp_end
          WRITE ( 6,FMT=8100) itype, (qmtl(l,ispin,itype),l=0,3),chmom(itype,ispin)
          WRITE (16,FMT=8100) itype, (qmtl(l,ispin,itype),l=0,3),chmom(itype,ispin)
8100      FORMAT (' -->',i3,2x,4f9.5,2x,f9.5)
          attributes = ''
          WRITE(attributes(1),'(i0)') itype
          WRITE(attributes(2),'(f12.7)') chmom(itype,ispin)
          WRITE(attributes(3),'(f12.7)') qmtl(0,ispin,itype)
          WRITE(attributes(4),'(f12.7)') qmtl(1,ispin,itype)
          WRITE(attributes(5),'(f12.7)') qmtl(2,ispin,itype)
          WRITE(attributes(6),'(f12.7)') qmtl(3,ispin,itype)
          CALL writeXMLElementForm('mtCharge',(/'atomType','total   ','s       ','p       ','d       ','f       '/),attributes,&
                                   reshape((/8,5,1,1,1,1,6,12,12,12,12,12/),(/6,2/)))
       ENDDO
    ENDDO

283
    CALL timestop("cdnmt")
Uliana Alekseeva's avatar
Uliana Alekseeva committed
284

285 286 287 288 289 290 291 292 293 294 295 296
    !---> for testing: to plot the offdiag. part of the density matrix it
    !---> is written to the file rhomt21. This file can read in pldngen.
    IF (l_fmpl) THEN
       OPEN (26,file='rhomt21',form='unformatted',status='unknown')
       WRITE (26) rho21
       CLOSE (26)
       DEALLOCATE ( rho21 )
    ENDIF
    !---> end of test output

  END SUBROUTINE cdnmt
END MODULE m_cdnmt