Commit 99055ece authored by Matthias Redies's avatar Matthias Redies

move pbecor2

parent 4e26d41d
......@@ -14,10 +14,10 @@ xc-pot/excl91.f90
xc-pot/excpw91.f90
xc-pot/gaunt.f90
xc-pot/excwb91.f90
xc-pot/pbecor2.f90
)
set(fleur_F77 ${fleur_F77}
xc-pot/pbecor2.f
xc-pot/relcor.f
xc-pot/vxcl91.f
xc-pot/vxcpw91.f
......@@ -41,10 +41,10 @@ xc-pot/vxcepbe.f90
xc-pot/excl91.f90
xc-pot/excpw91.f90
xc-pot/excwb91.f90
xc-pot/pbecor2.f90
)
set(inpgen_F77 ${inpgen_F77}
xc-pot/pbecor2.f
xc-pot/relcor.f
xc-pot/vxcl91.f
xc-pot/vxcpw91.f
......
MODULE m_pbecor2
MODULE m_pbecor2
!---------------------
c slimmed down version of gcor used in pw91 routines, to interpolate
c lsd correlation energy, as given by (10) of
c j. p. perdew and y. wang, phys. rev. b {\bf 45}, 13244 (1992).
c k. burke, may 11, 1996.
! slimmed down version of gcor used in pw91 routines, to interpolate
! lsd correlation energy, as given by (10) of
! j. p. perdew and y. wang, phys. rev. b {\bf 45}, 13244 (1992).
! k. burke, may 11, 1996.
!---------------------
CONTAINS
SUBROUTINE pbecor2(
> a,a1,b1,b2,b3,b4,rtrs,
< gg,ggrs)
CONTAINS
SUBROUTINE pbecor2( &
a,a1,b1,b2,b3,b4,rtrs, &
gg,ggrs)
IMPLICIT NONE
REAL, INTENT (IN) :: a,a1,b1,b2,b3,b4,rtrs
REAL, INTENT (OUT) :: gg,ggrs
REAL :: q0,q1,q2,q3
c ..
! ..
q0 = -2.e0*a* (1.e0+a1*rtrs*rtrs)
q1 = 2.e0*a*rtrs* (b1+rtrs* (b2+rtrs* (b3+b4*rtrs)))
q2 = log(1.e0+1.e0/q1)
......@@ -23,5 +23,5 @@ c ..
q3 = a* (b1/rtrs+2.e0*b2+rtrs* (3.e0*b3+4.e0*b4*rtrs))
ggrs = -2.e0*a*a1*q2 - q0*q3/ (q1* (1.e0+q1))
END SUBROUTINE pbecor2
END MODULE m_pbecor2
END SUBROUTINE pbecor2
END MODULE m_pbecor2
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