outcdn.f90 6.46 KB
Newer Older
1 2 3 4 5 6 7 8 9 10 11 12 13
      MODULE m_outcdn
      use m_constants
      USE m_types
!     ********************************************************
!     calculates the charge density at given point p(i=1,3)
!     ********************************************************
      CONTAINS
      SUBROUTINE outcdn(&
     &                  p,n,na,iv,iflag,jsp,sliceplot,stars,&
     &                  vacuum,sphhar,atoms,sym,cell,oneD,&
     &                  qpw,rhtxy,rho,rht,&
     &                  xdnout)
!
14
      use m_constants
15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36
      USE m_angle
      USE m_starf, ONLY : starf2,starf3
      USE m_ylm
      IMPLICIT NONE
!
      TYPE(t_sliceplot),INTENT(IN) :: sliceplot
      TYPE(t_stars),INTENT(IN)     :: stars
      TYPE(t_vacuum),INTENT(IN)    :: vacuum
      TYPE(t_sphhar),INTENT(IN)    :: sphhar
      TYPE(t_atoms),INTENT(IN)     :: atoms
      TYPE(t_sym),INTENT(IN)       :: sym
      TYPE(t_cell),INTENT(IN)      :: cell
      TYPE(t_oneD),INTENT(IN)      :: oneD


!     .. Scalar Arguments ..
      INTEGER, INTENT (IN) :: iflag,jsp,n,na,iv
      REAL,    INTENT (OUT) :: xdnout
!-odim
!+odim
!     ..
!     .. Array Arguments ..
37
      COMPLEX, INTENT (IN) :: qpw(:,:) !(stars%ng3,dimension%jspd)
38
      COMPLEX, INTENT (IN) :: rhtxy(:,:,:,:) !(vacuum%nmzxyd,oneD%odi%n2d-1,2,dimension%jspd)
39
      REAL,    INTENT (IN) :: rho(:,0:,:,:) !(atoms%jmtd,0:sphhar%nlhd,atoms%ntype,dimension%jspd)
40 41 42 43 44 45 46 47
      REAL,    INTENT (IN) :: rht(:,:,:) !(vacuum%nmzd,2,dimension%jspd)
      REAL,    INTENT (INOUT) :: p(3)
!     ..
!     .. Local Scalars ..
      REAL delta,s,sx,xd1,xd2,xx1,xx2,rrr,phi
      INTEGER i,j,jp3,jr,k,lh,mem,nd,nopa,ivac,ll1,lm ,gzi,m
!     ..
!     .. Local Arrays ..
48
      COMPLEX sf2(stars%ng2),sf3(stars%ng3),ylm((atoms%lmaxd+1)**2)
49
      REAL rcc(3),x(3)
Miriam Hinzen's avatar
Miriam Hinzen committed
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
      ivac=iv
     
      if (iflag.ne.1) THEN
      if (iflag.ne.0) THEN
!     ---> interstitial part
      !CALL cotra1(p(1),rcc,cell%bmat)
      rcc=matmul(cell%bmat,p)/tpi_const
      CALL starf3(&
     &            sym%nop,stars%ng3,sym%symor,stars%kv3,sym%mrot,sym%tau,rcc,sym%invtab,&
     &            sf3)
!
      xdnout=dot_product(real(qpw(:,jsp)*sf3(:)),stars%nstr)
      RETURN
!     ---> vacuum part
      ENDIF
      xdnout = 0.
!-odim
      IF (oneD%odi%d1) THEN
         rrr = sqrt( p(1)**2 + p(2)**2 )
         phi = angle(p(1),p(2))
         jp3 = (rrr-cell%z1)/vacuum%delz
         delta = (rrr-cell%z1)/vacuum%delz - jp3
!*     we count 0 as point 1
         jp3 = jp3 + 1
         IF (jp3.LT.vacuum%nmz) THEN
            xdnout = rht(jp3,ivac,jsp) + delta*&
     &           (rht(jp3+1,ivac,jsp)-rht(jp3,ivac,jsp))
            IF (jp3.LT.vacuum%nmzxy) THEN
               xx1 = 0.
               xx2 = 0.
               DO  k = 2,oneD%odi%nq2
                  m = oneD%odi%kv(2,k)
                  gzi = oneD%odi%kv(1,k)
                  xx1 = xx1 + real(rhtxy(jp3,k-1,ivac,jsp)*&
86
     &                 exp(ImagUnit*m*phi)*exp(ImagUnit*gzi*cell%bmat(3,3)*p(3)))*&
87 88
     &                 oneD%odi%nst2(k)
                  xx2 = xx2 + real(rhtxy(jp3+1,k-1,ivac,jsp)*&
89
     &                 exp(ImagUnit*m*phi)*exp(ImagUnit*gzi*cell%bmat(3,3)*p(3)))*&
90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207
     &                 oneD%odi%nst2(k)
            ENDDO
               xdnout = xdnout + xx1 + delta* (xx2-xx1)
            END IF
         ELSE
            xdnout = 0.0
         END IF

      ELSE
!+odim      
         IF (p(3).LT.0.0) THEN
            ivac = vacuum%nvac
            IF (sym%invs) THEN
               p(1:2) = -p(1:2)
            END IF
            p(3) = abs(p(3))
         END IF
         !CALL cotra1(p,rcc,cell%bmat)
         rcc=matmul(cell%bmat,p)/tpi_const
         CALL starf2(&
     &            sym%nop2,stars%ng2,stars%kv3,sym%mrot,sym%symor,sym%tau,rcc,sym%invtab,&
     &            sf2)
!
         jp3 = (p(3)-cell%z1)/vacuum%delz
         delta = (p(3)-cell%z1)/vacuum%delz - jp3
!*     we count 0 as point 1
         jp3 = jp3 + 1
         IF (jp3.LT.vacuum%nmz) THEN
             xdnout = rht(jp3,ivac,jsp) + delta*&
     &               (rht(jp3+1,ivac,jsp)-rht(jp3,ivac,jsp))
            IF (jp3.LT.vacuum%nmzxy) THEN
               xx1 = 0.
               xx2 = 0.
              DO  k = 2,stars%ng2
               xx1 = xx1 + real(rhtxy(jp3,k-1,ivac,jsp)*sf2(k))*stars%nstr2(k)
               xx2 = xx2 + real(rhtxy(jp3+1,k-1,ivac,jsp)*sf2(k))*&
     &               stars%nstr2(k)
   enddo
              xdnout = xdnout + xx1 + delta* (xx2-xx1)
            END IF
         ELSE
            xdnout = 0.0
         END IF
!----> vacuum finishes
      ENDIF

      RETURN
      ENDIF
!     ----> m.t. part
      
      nd = atoms%ntypsy(na)
      nopa = atoms%ngopr(na)
      IF (oneD%odi%d1) nopa = oneD%ods%ngopr(na)
      sx = 0.0
      DO  i = 1,3
         x(i) = p(i) - atoms%pos(i,na)
         sx = sx + x(i)*x(i)
   enddo
      sx = sqrt(sx)
      IF (nopa.NE.1) THEN
!... switch to internal units
         !CALL cotra1(x,rcc,cell%bmat)
         rcc=matmul(cell%bmat,x)/tpi_const
!... rotate into representative
         DO  i = 1,3
            p(i) = 0.
            DO  j = 1,3
              IF (.NOT.oneD%odi%d1) THEN
               p(i) = p(i) + sym%mrot(i,j,nopa)*rcc(j)
              ELSE
               p(i) = p(i) + oneD%ods%mrot(i,j,nopa)*rcc(j)
              END IF
   enddo
   enddo
!... switch back to cartesian units
         !CALL cotra0(p,x,cell%amat)
         x=matmul(cell%amat,p)
      END IF
      DO j = atoms%jri(n),2,-1
         IF (sx.GE.atoms%rmsh(j,n)) EXIT
      ENDDO
      jr = j
      CALL ylm4(&
     &          atoms%lmax(n),x,&
     &          ylm)
      xd1 = 0.0
      xd2 = 0.0
      DO  lh = 0, sphhar%nlh(nd)
         ll1 = sphhar%llh(lh,nd) * ( sphhar%llh(lh,nd) + 1 ) + 1
         s = 0.0
         DO mem = 1,sphhar%nmem(lh,nd)
           lm = ll1 + sphhar%mlh(mem,lh,nd)
           s = s + real( sphhar%clnu(mem,lh,nd)*ylm(lm) )
         ENDDO
         IF (sliceplot%plpot) THEN
            xd1 = xd1 + rho(jr,lh,n,jsp)*s
         ELSE
            xd1 = xd1 + rho(jr,lh,n,jsp)*s/ (atoms%rmsh(jr,n)*atoms%rmsh(jr,n))
         END IF
         IF (jr.EQ.atoms%jri(n)) CYCLE
         IF (sliceplot%plpot) THEN
            xd2 = xd2 + rho(jr+1,lh,n,jsp)*s
         ELSE
            xd2 = xd2 + rho(jr+1,lh,n,jsp)*s/&
     &            (atoms%rmsh(jr+1,n)*atoms%rmsh(jr+1,n))
         END IF
   ENDDO
      IF (jr.EQ.atoms%jri(n)) THEN
         xdnout = xd1
      ELSE
         xdnout = xd1 + (xd2-xd1) *&
     &                  (sx-atoms%rmsh(jr,n)) / (atoms%rmsh(jr+1,n)-atoms%rmsh(jr,n))
      END IF
 8000 FORMAT (2f10.6)
!
      RETURN
      END SUBROUTINE outcdn
      END MODULE m_outcdn