cdnsp.f90 7.03 KB
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!--------------------------------------------------------------------------------
! 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.
!--------------------------------------------------------------------------------

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      MODULE m_cdnsp
      USE m_juDFT
!     *******************************************************
!     sets up the starting density for the spin-polarized
!     calculation from a paramagnetic density
!     changed to suit both ferromagnetic and antiferro-
!     magnetic case. changes only in mt-part - r.pentcheva Jan'96
!     *******************************************************
      CONTAINS
        SUBROUTINE cdnsp(&
             &                 atoms,input,vacuum,sphhar,&
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             &                 stars,sym,oneD,cell,DIMENSION)
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          USE m_intgr, ONLY : intgr3
          USE m_constants, ONLY : pi_const
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          USE m_cdn_io
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          USE m_types
          IMPLICIT NONE
          !     ..
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          TYPE(t_stars),INTENT(IN)     :: stars
          TYPE(t_vacuum),INTENT(IN)    :: vacuum
          TYPE(t_atoms),INTENT(IN)     :: atoms
          TYPE(t_sphhar),INTENT(IN)    :: sphhar
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          TYPE(t_input),INTENT(INOUT)  :: input
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          TYPE(t_sym),INTENT(IN)       :: sym
          TYPE(t_oneD),INTENT(IN)      :: oneD
          TYPE(t_cell),INTENT(IN)      :: cell
          TYPE(t_dimension),INTENT(IN) :: DIMENSION
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          !     ..
          !     .. Local Scalars ..
          REAL dummy,p,pp,qtot1,qtot2,spmtot,qval,sfp
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          INTEGER i,iter,ivac,j,k,lh,n,na,jsp_new
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          INTEGER ios 
          LOGICAL n_exist
          !     ..
          !     .. Local Arrays ..
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          REAL rhoc(atoms%jmtd,atoms%ntype,dimension%jspd)
          REAL tec(atoms%ntype,dimension%jspd),qintc(atoms%ntype,dimension%jspd)
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          COMPLEX :: cdom(1),cdomvz(1,1),cdomvxy(1,1,1)
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          COMPLEX, ALLOCATABLE :: qpw(:,:),rhtxy(:,:,:,:)
          REAL   , ALLOCATABLE :: rho(:,:,:,:),rht(:,:,:)
          CHARACTER(len=140), ALLOCATABLE :: clines(:)
          CHARACTER(len=140)              :: lineread
          !      ..
          sfp = 2 * SQRT(pi_const)
          !sphhar%nlhd = MAXVAL(sphhar%nlh(:))

          IF (input%jspins/=2)  CALL juDFT_error&
               &     ("cdnsp: set jspins = 2 and remove fl7para!",calledby&
               &     ="cdnsp")
          ALLOCATE ( rho(atoms%jmtd,0:sphhar%nlhd,atoms%ntype,input%jspins),qpw(stars%ng3,input%jspins) )
          ALLOCATE ( rhtxy(vacuum%nmzxy,stars%ng2-1,2,input%jspins),rht(vacuum%nmz,2,input%jspins) )

          input%jspins=1
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          CALL readCoreDensity(input,atoms,dimension,rhoc,tec,qintc)
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          CALL readDensity(stars,vacuum,atoms,sphhar,input,sym,oneD,CDN_ARCHIVE_TYPE_CDN1_const,&
                           CDN_INPUT_DEN_const,0,iter,rho,qpw,rht,rhtxy,cdom,cdomvz,cdomvxy)
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          input%jspins=2
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          qval = 0.
          na = 1
          !
          !     ---> set jspins=2
          jsp_new = 2
          !
          DO n = 1,atoms%ntype
             DO j = 1,atoms%jri(n)
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                rho(j,0,n,1) = rho(j,0,n,1) - rhoc(j,n,1)/sfp
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             ENDDO
             !         WRITE (16,FMT='(8f10.4)') (rho(i,0,n,1),i=1,16)
             CALL intgr3(rho(1,0,n,1),atoms%rmsh(1,n),atoms%dx(n),atoms%jri(n),qval)
             p = (atoms%bmu(n)+sfp*qval)/ (2.*sfp*qval)
             pp = 1. - p
             DO j = 1,atoms%jri(n)
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                rho(j,0,n,jsp_new) = pp*rho(j,0,n,1) + rhoc(j,n,1)/ (2.*sfp)
                rho(j,0,n,1)       =  p*rho(j,0,n,1) + rhoc(j,n,1)/ (2.*sfp)
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             ENDDO
             DO lh = 1,sphhar%nlh(atoms%ntypsy(na))
                DO j = 1,atoms%jri(n)
                   rho(j,lh,n,jsp_new) = pp*rho(j,lh,n,1)
                   rho(j,lh,n,1)       =  p*rho(j,lh,n,1)
                ENDDO
             ENDDO
             na = na + atoms%neq(n)
          ENDDO
          DO k = 1,stars%ng3
             qpw(k,jsp_new) = 0.5 * qpw(k,1)
             qpw(k,1)       = qpw(k,jsp_new)
          ENDDO
          IF (input%film) THEN
             DO ivac = 1,vacuum%nvac
                DO j = 1, vacuum%nmz
                   rht(j,ivac,jsp_new) = 0.5 * rht(j,ivac,1)
                   rht(j,ivac,1)       = rht(j,ivac,jsp_new)
                ENDDO
                DO k = 2, stars%ng2
                   DO j = 1,vacuum%nmzxy
                      rhtxy(j,k-1,ivac,jsp_new) = 0.5 * rhtxy(j,k-1,ivac,1)
                      rhtxy(j,k-1,ivac,1)       = rhtxy(j,k-1,ivac,jsp_new)
                   ENDDO
                ENDDO
             ENDDO
          ENDIF
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          !     ----> write the spin-polarized density
          CALL writeDensity(stars,vacuum,atoms,sphhar,input,sym,oneD,CDN_ARCHIVE_TYPE_CDN1_const,&
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                            CDN_INPUT_DEN_const,0,iter,rho,qpw,rht,rhtxy,cdom,cdomvz,cdomvxy)
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          !
          !     -----> This part is only used for testing th e magnetic moment in 
          !     ----->   each sphere
          !
          DO n = 1,atoms%ntype
             qtot1=0.00
             qtot2=0.00
             CALL intgr3(rho(1,0,n,1),atoms%rmsh(1,n),atoms%dx(n),atoms%jri(n),qtot1)
             CALL intgr3(rho(1,0,n,jsp_new),atoms%rmsh(1,n),atoms%dx(n),atoms%jri(n),qtot2)
             spmtot=sfp*(qtot1-qtot2)
             WRITE (6,'('' moment in sphere '',2x,'':'',f8.4)') spmtot
          ENDDO

          !--->   read enpara and then double it
          INQUIRE(file='enpara',exist=n_exist)
          IF (n_exist) THEN
             OPEN(40,file ='enpara',status='old',form='formatted')
             REWIND 40
             n = 0
             DO
                READ (40,'(a)',iostat = ios) lineread
                IF (ios/=0) EXIT
                n          = n+1
             ENDDO

             ALLOCATE (clines(n))

             REWIND 40
             DO i = 1,n
                READ (40,'(a)') clines(i)
             ENDDO

             REWIND 40
             DO i = 1,n
                WRITE (40,'(a)') TRIM(clines(i))
             ENDDO
             DO i = 1,n
                WRITE (40,'(a)') TRIM(clines(i))
             ENDDO

             DEALLOCATE (clines,rho,qpw,rhtxy,rht)
             CLOSE(40)
          ENDIF
          !
          ! for lda+U: flip n-matrix
          !
          IF (atoms%n_u.GT.0) THEN
             INQUIRE (file='n_mmp_mat',exist=n_exist)
             IF (n_exist) THEN
                OPEN (69,file='n_mmp_mat',status='old',form='formatted')
                REWIND 69

                n=0
                DO
                   READ (69,'(a)',iostat=ios) lineread
                   IF (ios.NE.0) EXIT
                   n = n+1
                ENDDO
                ALLOCATE (clines(n))
                REWIND 69
                DO i=1,n
                   WRITE (69,'(a)') TRIM(clines(i))
                ENDDO
                DO i=1,n
                   WRITE (69,'(a)') TRIM(clines(i))
                ENDDO
                DEALLOCATE (clines)

                CLOSE(69)
             ENDIF
          ENDIF


        END SUBROUTINE cdnsp
      END MODULE m_cdnsp