Commit 623e5c31 authored by Daniel Wortmann's avatar Daniel Wortmann

Bugfix in xcall.f and xcpz.f. Local variables should not be declared as

module variables as this will break shared memory parallelisation!
parent 680568a2
......@@ -26,7 +26,6 @@
!
!***********************************************************************
IMPLICIT NONE
INTEGER, PRIVATE :: ir
REAL, PARAMETER, PRIVATE :: hrtr_half = 0.5
CONTAINS
......@@ -56,6 +55,8 @@
!
!--> Determine exchange correlation energy density
!
INTEGER :: ir
IF (icorr.EQ.0) THEN ! X-alpha method
CALL vxcxal(
> krla,jspins,
......@@ -146,6 +147,8 @@
! .. Array Arguments ..
REAL, INTENT (IN) :: rh(mgrid,jspins) ! charge density
REAL, INTENT (OUT) :: exc(mgrid) ! xc energy density
INTEGER:: ir
!
!--> Determine exchange correlation energy density
!
......
......@@ -35,10 +35,6 @@
REAL, PARAMETER, PRIVATE :: b1p = 1.0529 , b1f = 1.3981
REAL, PARAMETER, PRIVATE :: b2p = 0.3334 , b2f = 0.2611
REAL, PRIVATE :: rho, rh1, rh2 ! total, spin up & spin down charge density
REAL, PRIVATE :: fothrd, thfpi, c_1, y1, y2, s, fs, rs
REAL, PRIVATE :: ecp, ecf
INTEGER, PRIVATE :: ir
CONTAINS
!************************************************************************
......@@ -66,6 +62,10 @@
!
!-----s Intrinsic Functions
INTRINSIC max
REAL :: rho, rh1, rh2 ! total, spin up & spin down charge density
REAL :: fothrd, thfpi, c_1, y1, y2, s, fs, rs
REAL :: ecp, ecf
INTEGER :: ir
fothrd = c43
thfpi = three / ( four * pi_const )
......@@ -167,6 +167,11 @@ C***********************************************************************
!-----> Intrinsic Functions
INTRINSIC max
!
REAL :: rho, rh1, rh2 ! total, spin up & spin down charge density
REAL :: fothrd, thfpi, c_1, y1, y2, s, fs, rs
REAL :: ecp, ecf
INTEGER :: ir
fothrd = c43
thfpi = three / ( four * pi_const )
cex = cvx / c43
......
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