Commit 8ec1ee25 authored by Daniel Wortmann's avatar Daniel Wortmann

Merge branch 'develop' of iffgit.fz-juelich.de:fleur/fleur into develop

parents b2a77d80 ab953adc
......@@ -37,6 +37,9 @@ C ..
C .. Intrinsic Functions ..
INTRINSIC abs,exp,min,sqrt
C ..
a = 0.0
b = 0.0
ierr = 0
nqnt = fn - fl - 0.99e0
n = msh
del = 5.e-5
......
......@@ -72,6 +72,8 @@ CONTAINS
ENDDO
rn = atoms%rmsh(1,n)*( d**(msh-1) )
ALLOCATE ( f(msh,2),vrd(msh) )
f = 0.0
vrd = 0.0
! extend core potential (linear with slope t1 / a.u.)
vrd(:atoms%jri(n))=vr(:atoms%jri(n))
t1=0.125
......@@ -189,6 +191,8 @@ CONTAINS
ENDDO
rn = atoms%rmsh(1,n)*( d**(msh-1) )
ALLOCATE ( f(msh,2),vrd(msh) )
f = 0.0
vrd = 0.0
! extend core potential (linear with slope t1 / a.u.)
vrd(:atoms%jri(n))=vr(:atoms%jri(n))
t1=0.125
......
......@@ -415,7 +415,6 @@ CONTAINS
l_cont = .TRUE.
IF (hybrid%l_hybrid) THEN
IF(hybrid%l_calhf) THEN
iterHF = iterHF + 1
l_cont = l_cont.AND.(iterHF < input%itmax)
l_cont = l_cont.AND.(input%mindistance<=results%last_distance)
CALL check_time_for_next_iteration(iterHF,l_cont)
......
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