Commit b8a80ae4 authored by Daniel Wortmann's avatar Daniel Wortmann

In LDA EX potentials the local variables should not be declared as module variables

as this breaks shared memory parallelism
parent a6f1c328
......@@ -41,9 +41,6 @@
REAL, PARAMETER, PRIVATE :: thrhalf = three * half
REAL, PARAMETER, PRIVATE :: fothrd = four * thrd , two = 2.0
REAL, PRIVATE :: rho, rh1, rh2 ! total, spin up & spin down charge density
REAL, PRIVATE :: x, y, cp, cf, rp, rf, rs, ecprs, ecfrs
INTEGER, PRIVATE :: ir
CONTAINS
!************************************************************************
......@@ -66,6 +63,9 @@
!
! .. Local Scalars ..
REAL txthrd,tythrd,muxp,mucp,mucf,ecfmp,tauc,mucnm
REAL :: rho, rh1, rh2 ! total, spin up & spin down charge density
REAL :: x, y, cp, cf, rp, rf, rs, ecprs, ecfrs
INTEGER :: ir
!
! .. Local Arrays ..
REAL, ALLOCATABLE :: psi(:) ! relativistic exchange potential corr.
......@@ -170,6 +170,9 @@ C***********************************************************************
!
! .. Local Scalars ..
REAL thfpi,thrquart,exprs,exfrs,excprs,excfrs
REAL :: rho, rh1, rh2 ! total, spin up & spin down charge density
REAL :: x, y, cp, cf, rp, rf, rs, ecprs, ecfrs
INTEGER :: ir
!
! .. Local Arrays ..
REAL, ALLOCATABLE :: phi(:) ! relativistic exchange energy correct.
......
......@@ -47,10 +47,6 @@
REAL, PARAMETER, PRIVATE :: qp = 6.1519908 , fdd0 = 1.70992093
REAL, PARAMETER, PRIVATE :: qf = 4.7309269 , ql = 7.123109
REAL, PRIVATE :: rho, rh1, rh2 ! total, spin up & spin down charge density
REAL, PRIVATE :: x, y1, y2, s, thfpi, c_1, rs, beta, bs41, alc
REAL, PRIVATE :: xpx, xfx, xlx, xpx0, xfx0, xlx0, ecp, ecf, fs, ec
INTEGER, PRIVATE :: ir
CONTAINS
!************************************************************************
......@@ -74,12 +70,13 @@
! .. Local Scalars ..
REAL s3, s4, c_2, cbrt1, cbrt2, dfds, decdrp, decdrf
REAL dacdr, dbdr, dec1, dec2, cvx, mucp
REAL :: rho, rh1, rh2 ! total, spin up & spin down charge density
REAL :: x, y1, y2, s, thfpi, c_1, rs, beta, bs41, alc
REAL :: xpx, xfx, xlx, xpx0, xfx0, xlx0, ecp, ecf, fs, ec
INTEGER :: ir
!
! .. Local Arrays ..
REAL, ALLOCATABLE :: psi(:) ! relativistic exchange potential corr.
!
!-----s Intrinsic Functions
INTRINSIC sqrt,max
thfpi = three / ( four * pi_const )
!
......@@ -181,13 +178,15 @@ C***********************************************************************
!
! .. Local Scalars ..
REAL c_1, ex
REAL :: rho, rh1, rh2 ! total, spin up & spin down charge density
REAL :: x, y1, y2, s, thfpi, c_1, rs, beta, bs41, alc
REAL :: xpx, xfx, xlx, xpx0, xfx0, xlx0, ecp, ecf, fs, ec
INTEGER :: ir
!
! .. Local Arrays ..
REAL, ALLOCATABLE :: phi(:) ! relativistic exchange energy correct.
!
!-----> Intrinsic Functions
INTRINSIC sqrt,max
!
thfpi = three / ( four * pi_const )
ALLOCATE ( phi(ngrid) )
......
......@@ -30,8 +30,6 @@
REAL, PARAMETER, PRIVATE :: thrd = one/three , d_15 = 1.e-15
REAL, PARAMETER, PRIVATE :: cex = 0.91633058742 ! 3/2 * ( 3/(2*pi) )^(2/3)
REAL, PRIVATE :: rs, rho, thfpi, exp, ecp
INTEGER, PRIVATE :: ir
CONTAINS
!************************************************************************
......@@ -53,6 +51,8 @@
!
! .. Local Scalars ..
REAL fothrd,vxp,vcp
REAL :: rs, rho, thfpi, exp, ecp
INTEGER :: ir
!
! .. Local Arrays ..
REAL, ALLOCATABLE :: psi(:) ! relativistic exchange potential corr.
......@@ -118,9 +118,9 @@ C***********************************************************************
!
! .. Local Arrays ..
REAL, ALLOCATABLE :: phi(:) ! relativistic exchange energy correct.
!
!-----> Intrinsic Functions
INTRINSIC alog,max
REAL :: rs, rho, thfpi, exp, ecp
INTEGER :: ir
!
thfpi = three / ( four * pi_const )
......
......@@ -34,9 +34,6 @@
REAL, PARAMETER, PRIVATE :: thrd = one/three , d_15 = 1.e-15
REAL, PARAMETER, PRIVATE :: cvx = 1.221774115422 ! 2 * ( 3/(2*pi) )^(2/3)
REAL, PRIVATE :: rs, rho, thfpi
INTEGER, PRIVATE :: ir
CONTAINS
!************************************************************************
SUBROUTINE vxcxal(
......@@ -57,6 +54,11 @@
!
! .. Local Arrays ..
REAL, ALLOCATABLE :: psi(:) ! relativistic exchange potential corr.
REAL :: rs, rho, thfpi
INTEGER :: ir
!
!-----s Intrinsic Functions
INTRINSIC alog,max
......@@ -113,6 +115,9 @@ C***********************************************************************
!
! .. Local Scalars ..
REAL cex
REAL :: rs, rho, thfpi
INTEGER :: ir
!
! .. Local Arrays ..
REAL, ALLOCATABLE :: phi(:) ! relativistic exchange energy correct.
......
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