Commit 4021acbf authored by giannozz's avatar giannozz

Fixes proposed by Yunye Liang


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/[email protected] c92efa57-630b-4861-b058-cf58834340f0
parent 45913d8d
......@@ -2557,15 +2557,16 @@ SUBROUTINE radialpart(ng, q, alfa, rvalue, lmax, radial)
IF (rvalue==1) func_r(:) = 2.d0 * alfa**(3.d0/2.d0) * exp(-alfa*r(:))
IF (rvalue==2) func_r(:) = 1.d0/sqrt(8.d0) * alfa**(3.d0/2.d0) * &
(2.0d0 - alfa*r(:)) * exp(-alfa*r(:)*0.5d0)
IF (rvalue==3) func_r(:) = sqrt(4.d0/27.d0) * alfa**(2.0d0/3.0d0) * &
(1.d0 - 1.5d0*alfa*r(:) + 2.d0*(alfa*r(:))**2/27.d0) * &
IF (rvalue==3) func_r(:) = sqrt(4.d0/27.d0) * alfa**(3.0d0/2.0d0) * &
(1.d0 - 2.0d0/3.0d0*alfa*r(:) + 2.d0*(alfa*r(:))**2/27.d0) * &
exp(-alfa*r(:)/3.0d0)
pref = fpi/sqrt(omega)
!
DO l = 0, lmax
DO ig=1,ng
CALL sph_bes (mesh_r, r(1), q(ig), l, bes)
aux(:) = bes(:) * func_r(:) * r(:)
aux(:) = bes(:) * func_r(:) * r(:) * r(:)
! second r factor added upo suggestion by YY Liang
CALL simpson (mesh_r, aux, rij, rad_int)
radial(ig,l) = rad_int * pref
ENDDO
......
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