scnc
/
quantum-espresso
mirror of https://gitlab.com/QEF/q-e.git
1
0
Fork 0
Code Issues Packages Projects Releases Wiki Activity

Realus fixed again (second derivative in first point is not first derivative 

in second point), actually it makes almost no difference.
LP


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5405 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
paulatto 2009-02-12 18:15:07 +00:00
parent 761dd704e2
commit 5dd3bdca67
1 changed files with 15 additions and 7 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

22
PW/realus.f90
View File

@ -80,7 +80,7 @@ MODULE realus
INTEGER :: idx0, idx, ir
INTEGER :: i, j, k, ipol, lm, nb, mb, ijv, ilast
REAL(DP) :: posi(3)
REAL(DP), ALLOCATABLE :: rl(:,:), rl2(:)
REAL(DP), ALLOCATABLE :: rl(:,:), rl2(:), d1y(:), d2y(:)
REAL(DP), ALLOCATABLE :: tempspher(:,:), qtot(:,:,:), &
xsp(:), ysp(:), wsp(:)
REAL(DP) :: mbr, mbx, mby, mbz, dmbx, dmby, dmbz, aux
@ -396,16 +396,24 @@ MODULE realus
CALL setqfcorrptfirst( upf(nt)%qfcoef(1:,l+1,nb,mb), &
first, rgrid(nt)%r(1), upf(nt)%nqf, l )
!
! ... compute the second derivative in second point
! ... compute the second derivative in first point
!
CALL setqfcorrptsecond( upf(nt)%qfcoef(1:,l+1,nb,mb), &
second, rgrid(nt)%r(1), upf(nt)%nqf, l )
ELSE
ALLOCATE( rl2(10) )
CALL radial_gradient(ysp(1:10), rl2(1:10), rgrid(nt)%r, 10, 1)
first = rl2(1)
second = rl2(2)
DEALLOCATE( rl2 )
!
! ... if we don't have the analitical coefficients, try to do
! ... the same numerically (note that setting first=0.d0 and
! ... second=0.d0 makes almost no difference)
!
ALLOCATE( d1y(upf(nt)%kkbeta), d2y(upf(nt)%kkbeta) )
CALL radial_gradient(ysp(1:upf(nt)%kkbeta), d1y, &
rgrid(nt)%r, upf(nt)%kkbeta, 1)
CALL radial_gradient(d1y, d2y, rgrid(nt)%r, upf(nt)%kkbeta, 1)
!
first = d1y(1) ! first derivative in first point
second =d2y(1) ! second derivative in first point
DEALLOCATE( d1y, d2y )
ENDIF
!
! ... call spline