Commit 0243bf82 authored by Matthias Redies's avatar Matthias Redies

fix order in funktion call

parent 0681ab3f
......@@ -184,7 +184,7 @@ CONTAINS
z = atoms%zatom(itype)
dxx = atoms%dx(itype)
bmu = 0.0
call atoms%econf(itype)%get_core(nst,kappa,nprnc,occ_h)
call atoms%econf(itype)%get_core(nst,nprnc,kappa,occ_h)
IF ((bmu > 99.)) THEN
occ(1:nst) = input%jspins*occ_h(1:nst, jspin)
......@@ -225,7 +225,7 @@ CONTAINS
z = atoms%zatom(itype)
dxx = atoms%dx(itype)
bmu = 0.0
call atoms%econf(itype)%get_core(nst,kappa,nprnc,occ_h)
call atoms%econf(itype)%get_core(nst,nprnc,kappa,occ_h)
IF ((bmu > 99.)) THEN
occ(1:nst) = input%jspins*occ_h(1:nst, jspin)
ELSE
......@@ -335,7 +335,7 @@ CONTAINS
dxx = atoms%dx(itype)
bmu = 0.0
call atoms%econf(itype)%get_core(nst,kappa,nprnc,occ_h)
call atoms%econf(itype)%get_core(nst,nprnc,kappa,occ_h)
occ(1:nst) = occ_h(1:nst, 1)
rnot = atoms%rmsh(1, itype)
......
......@@ -346,24 +346,23 @@
bmu = 0.0
! CALL setcor( itype,input%jspins,atoms,input,bmu,&
! & nst,kappa,nprnc,occ_h)
call atoms%econf(itype)%get_core(nst,kappa,nprnc,occ_h)
IF ((bmu > 99.)) THEN
occ(1:nst) = input%jspins * occ_h(1:nst,jspin)
ELSE
occ(1:nst) = occ_h(1:nst,1)
END IF
rnot = atoms%rmsh(1,itype)
d = exp(atoms%dx(itype))
ncmsh = nint( log( (atoms%rmt(itype)+10.0)/rnot ) / dxx + 1 )
ncmsh = min( ncmsh, atoms%msh )
rn = rnot* (d** (ncmsh-1))
nst = atoms%econf(itype)%num_core_states
DO 80 korb = 1,nst
IF (occ(korb).EQ.0) GOTO 80
call atoms%econf(itype)%get_core(nst,nprnc,kappa, occ_h)
IF ((bmu > 99.)) THEN
occ(1:nst) = input%jspins*occ_h(1:nst, jspin)
ELSE
occ(1:nst) = occ_h(1:nst, 1)
END IF
rnot = atoms%rmsh(1, itype)
d = exp(atoms%dx(itype))
ncmsh = nint(log((atoms%rmt(itype) + 10.0)/rnot)/dxx + 1)
ncmsh = min(ncmsh, atoms%msh)
rn = rnot*(d**(ncmsh - 1))
nst = atoms%econf(itype)%num_core_states
DO 80 korb = 1, nst
IF (occ(korb) .EQ. 0) GOTO 80
fn = nprnc(korb)
fj = iabs(kappa(korb)) - 0.5
weight = 2*fj + 1.e0
......
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