wann_abinv.f 4 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 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
      module m_wann_abinv
      contains
      SUBROUTINE wann_abinv(
     >               ntypd,natd,neigd,lmaxd,lmd,llod,nlod,ntype,neq,
     >               neig,lmax,nlo,llo,invsat,invsatnr,bkpt,taual,
     X               acof,bcof,ccof)
C     ***************************************************************
C     Transform acof,bcof,ccof in case of atoms related by inversion
c     symmetry to obtain the coefficients in the global frame.
c     Based on abcrot.
c     Frank Freimuth
C     ***************************************************************
      use m_constants, only:pimach
      IMPLICIT NONE
C     ..
C     .. Scalar Arguments ..
      INTEGER, INTENT (IN) :: ntypd,natd,neigd,lmd,llod,nlod,ntype
      INTEGER, INTENT (IN) :: lmaxd,neig
C     ..
C     .. Array Arguments ..
      INTEGER, INTENT (IN) :: neq(ntypd),lmax(ntypd),nlo(ntypd)
      INTEGER, INTENT (IN) :: llo(nlod,ntypd)
      INTEGER, INTENT (IN) :: invsat(natd),invsatnr(natd)
      real,intent(in)      :: bkpt(3)
      REAL,    INTENT (IN) :: taual(3,natd)

      COMPLEX, INTENT (INOUT) :: acof(neigd,0:lmd,natd)
      COMPLEX, INTENT (INOUT) :: bcof(neigd,0:lmd,natd)
      COMPLEX, INTENT (INOUT) :: ccof(-llod:llod,neigd,nlod,natd)

C     .. Local Scalars ..
      INTEGER :: itype,ineq,iatom,iop,ilo,i,l,m,lm,lmp,ifac
      integer :: n,nn,jatom,ie,ll1
      real    :: tpi,arg
41
      complex :: fac
42 43 44 45 46 47 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 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114
C     ..

      tpi=2.0*pimach()

      iatom=0
      DO itype=1,ntype
        DO ineq=1,neq(itype)
          iatom=iatom+1
          IF(invsat(iatom).ne.2) cycle
          DO l=1,lmax(itype),2
            DO i=1,neig
              acof(i,l**2:l*(l+2),iatom) = (-1)**l *
     &                       acof(i,l**2:l*(l+2),iatom)
              bcof(i,l**2:l*(l+2),iatom) = (-1)**l * 
     &                       bcof(i,l**2:l*(l+2),iatom)
            ENDDO
          ENDDO
          DO ilo=1,nlo(itype)
            l=llo(ilo,itype)
            IF(l.gt.0) THEN
              if(mod(l,2).eq.0)cycle 
              DO i=1,neig
                ccof(-l:l,i,ilo,iatom) = (-1)**l * 
     &                       ccof(-l:l,i,ilo,iatom)
              ENDDO
            ENDIF
          ENDDO
        ENDDO
      ENDDO

c$$$      iatom = 0
c$$$      DO n = 1,ntype
c$$$         DO nn = 1,neq(n)
c$$$            iatom = iatom + 1
c$$$            IF (invsat(iatom).EQ.1) THEN
c$$$               jatom = invsatnr(iatom)
c$$$               arg=    (taual(1,jatom)+taual(1,iatom))*bkpt(1)
c$$$               arg=arg+(taual(2,jatom)+taual(2,iatom))*bkpt(2)
c$$$               arg=arg+(taual(3,jatom)+taual(3,iatom))*bkpt(3)
c$$$               arg=arg*tpi
c$$$               fac=cmplx(cos(arg),sin(arg))
c$$$               DO ilo = 1,nlo(n)
c$$$                  l = llo(ilo,n)
c$$$                  DO m = -l,l
c$$$                     DO ie = 1,neig
c$$$                        ccof(m,ie,ilo,jatom) = fac *
c$$$     +                              ccof(m,ie,ilo,jatom)
c$$$                     ENDDO
c$$$                  ENDDO
c$$$               ENDDO
c$$$               DO l = 0,lmax(n)
c$$$                  ll1 = l* (l+1)
c$$$                  DO m =-l,l
c$$$                     lm  = ll1 + m
c$$$                     DO ie = 1,neig
c$$$                        acof(ie,lm,jatom) = fac *
c$$$     *                              acof(ie,lm,jatom)
c$$$                     ENDDO
c$$$                     DO ie = 1,neig
c$$$                        bcof(ie,lm,jatom) = fac *
c$$$     *                              bcof(ie,lm,jatom)
c$$$                     ENDDO
c$$$                  ENDDO
c$$$               ENDDO
c$$$            ENDIF
c$$$         ENDDO
c$$$      ENDDO

      END subroutine
      end module