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60 lines
1.8 KiB
Fortran
60 lines
1.8 KiB
Fortran
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subroutine pdfded(k,kdim,g_dens,dhelp,factor,dmult,lm,nbci,iiloc)
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C$Id$
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implicit none
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c.......................................................................
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c
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c routine for distributing atomic densities to the molecular
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c density matrix. note that the number of orbitals differ in
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c the molecular and atomic case for d and f orbitals. transformat-
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c ion matrices are provided in dmult(*,*). to work out these tables
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c real atomic orbitals are needed. for f functions these are:
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c sqrt(1/60)*(2zzz-3zyy-3zxx)
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c sqrt(1/40)*(4zzy-yyy-xxy)
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c sqrt(1/40)*(4zzx-xxx-xyy)
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c xyz
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c sqrt(1/4)*(xxz-yyz)
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c sqrt(1/24)*(3xxy-yyy)
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c sqrt(1/24)*(3xyy-xxx)
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c normalization of primitives is given by (xyz:xyz)=1, (xxy:xxy)=3
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c (xxx:xxx)=15.
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c
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c.......................................................................
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c..
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integer g_dens
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integer k, kdim, lm, nbci
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real *8 dhelp(*),dmult(kdim,kdim)
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real *8 factor
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integer iiloc(nbci)
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c
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integer l, na, m, nb
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integer ll,mm
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integer lmsave, nbrang
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real *8 delem,xx
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c
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c..
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c..
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do l = 1 , nbci
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lmsave = lm
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do na = 1 , kdim
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lm = lmsave
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do m = 1 , l
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lm = lm + 1
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delem = dhelp(lm)*factor
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nbrang = kdim
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if (m.eq.l) nbrang = na
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do nb = 1 , nbrang
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xx = delem*dmult(na,nb)
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ll = iiloc(l)+nb-1
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mm = iiloc(m)+na-1
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call ga_put(g_dens,ll,ll,mm,mm,xx,1)
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call ga_put(g_dens,mm,mm,ll,ll,xx,1)
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enddo
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enddo
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enddo
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enddo
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c..
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return
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end
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