Commit 8e05e3c2 authored by Daniel Wortmann's avatar Daniel Wortmann

Added some initializitation in SOC part

parent 2437cb7a
......@@ -41,6 +41,15 @@ CONTAINS
! .. Local Arrays ..
REAL vr0(atoms%jmtd,size(vr,4))
! ..
rsopp =0.0
rsoppd =0.0
rsopdp =0.0
rsopdpd=0.0
rsoplop =0.0
rsoplopd=0.0
rsopdplo=0.0
rsopplo=0.0
rsoploplop=0.0
DO n = 1,atoms%ntype
vr0=0.0
vr0(:atoms%jri(n),:) = vr(:atoms%jri(n),0,n,:)
......
......@@ -28,15 +28,15 @@ CONTAINS
! ..
! .. Array Arguments ..
REAL, INTENT (IN) :: vr(:,:)!(atoms%jmtd,dimension%jspd),
REAL, INTENT (OUT) :: rsopp (atoms%ntypd,atoms%lmaxd,2,2)
REAL, INTENT (OUT) :: rsoppd (atoms%ntypd,atoms%lmaxd,2,2)
REAL, INTENT (OUT) :: rsopdp (atoms%ntypd,atoms%lmaxd,2,2)
REAL, INTENT (OUT) :: rsopdpd(atoms%ntypd,atoms%lmaxd,2,2)
REAL, INTENT (OUT) :: rsoplop (atoms%ntypd,atoms%nlod,2,2)
REAL, INTENT (OUT) :: rsoplopd(atoms%ntypd,atoms%nlod,2,2)
REAL, INTENT (OUT) :: rsopdplo(atoms%ntypd,atoms%nlod,2,2)
REAL, INTENT (OUT) :: rsopplo (atoms%ntypd,atoms%nlod,2,2)
REAL, INTENT (OUT) :: rsoploplop(atoms%ntypd,atoms%nlod,atoms%nlod,2,2)
REAL, INTENT (INOUT) :: rsopp (atoms%ntypd,atoms%lmaxd,2,2)
REAL, INTENT (INOUT) :: rsoppd (atoms%ntypd,atoms%lmaxd,2,2)
REAL, INTENT (INOUT) :: rsopdp (atoms%ntypd,atoms%lmaxd,2,2)
REAL, INTENT (INOUT) :: rsopdpd(atoms%ntypd,atoms%lmaxd,2,2)
REAL, INTENT (INOUT) :: rsoplop (atoms%ntypd,atoms%nlod,2,2)
REAL, INTENT (INOUT) :: rsoplopd(atoms%ntypd,atoms%nlod,2,2)
REAL, INTENT (INOUT) :: rsopdplo(atoms%ntypd,atoms%nlod,2,2)
REAL, INTENT (INOUT) :: rsopplo (atoms%ntypd,atoms%nlod,2,2)
REAL, INTENT (INOUT) :: rsoploplop(atoms%ntypd,atoms%nlod,atoms%nlod,2,2)
! ..
! .. Local Scalars ..
REAL ddn1,e ,ulops,dulops,duds1
......@@ -48,7 +48,7 @@ CONTAINS
REAL, ALLOCATABLE :: filo(:,:)
REAL, ALLOCATABLE :: v0(:),vso(:,:),qlo(:,:)
! ..
IF (atoms%jri(ntyp)>atoms%jmtd) CALL juDFT_error("atoms%jri(ntyp).GT.atoms%jmtd",calledby ="sorad")
ALLOCATE ( p(atoms%jmtd,2),pd(atoms%jmtd,2),q(atoms%jmtd,2),plo(atoms%jmtd,2),fint(atoms%jmtd),&
& qlo(atoms%jmtd,2),plop(atoms%jmtd,2),qd(atoms%jmtd,2),v0(atoms%jmtd),vso(atoms%jmtd,2) )
......
Markdown is supported
0% or
You are about to add 0 people to the discussion. Proceed with caution.
Finish editing this message first!
Please register or to comment