Line data    Source code

       1             : MODULE m_rhomt
       2             : CONTAINS
       3           0 :   SUBROUTINE rhomt(atoms,we,ne,eigVecCoeffs,denCoeffs,ispin)
       4             :     !     ***************************************************************
       5             :     !     perform the sum over m (for each l) and bands to set up the
       6             :     !     coefficient of spherical charge densities in subroutine
       7             :     !     cdnval                                   c.l.fu
       8             :     !     ***************************************************************
       9             : 
      10             :     USE m_types
      11             :     IMPLICIT NONE
      12             : 
      13             :     INTEGER,              INTENT(IN)    :: ne, ispin
      14             :     TYPE(t_eigVecCoeffs), INTENT(IN)    :: eigVecCoeffs
      15             :     REAL,                 INTENT(IN)    :: we(:)!(nobd)
      16             :     TYPE(t_atoms),        INTENT(IN)    :: atoms
      17             :     TYPE(t_denCoeffs),    INTENT(INOUT) :: denCoeffs
      18             : 
      19             :     INTEGER i,l,lm ,n,na,natom,m
      20             : 
      21           0 :     natom = 0
      22           0 :     DO n = 1,atoms%ntype
      23           0 :        DO na = 1,atoms%neq(n)
      24           0 :           natom = natom + 1
      25           0 :           DO l = 0,atoms%lmax(n)
      26             :              !     -----> sum over m
      27           0 :              DO m = -l,l
      28           0 :                 lm = l* (l+1) + m
      29             :                 !     -----> sum over occupied bands
      30           0 :                 DO i = 1,ne
      31             :                    denCoeffs%uu(l,n,ispin) = denCoeffs%uu(l,n,ispin) +&
      32           0 :                       we(i) * REAL(eigVecCoeffs%abcof(i,lm,0,natom,ispin)*CONJG(eigVecCoeffs%abcof(i,lm,0,natom,ispin)))
      33             :                    denCoeffs%dd(l,n,ispin) = denCoeffs%dd(l,n,ispin) +&
      34           0 :                       we(i) * REAL(eigVecCoeffs%abcof(i,lm,1,natom,ispin)*CONJG(eigVecCoeffs%abcof(i,lm,1,natom,ispin)))
      35             :                    denCoeffs%du(l,n,ispin) = denCoeffs%du(l,n,ispin) +&
      36           0 :                       we(i) * REAL(eigVecCoeffs%abcof(i,lm,0,natom,ispin)*CONJG(eigVecCoeffs%abcof(i,lm,1,natom,ispin)))
      37             :                 ENDDO
      38             :              ENDDO
      39             :           ENDDO
      40             :        ENDDO
      41             :     ENDDO
      42           0 :   END SUBROUTINE rhomt
      43             : END MODULE m_rhomt