Commit 6085af3a authored by Miriam Hinzen's avatar Miriam Hinzen

Merge branch 'cherry-pick-87f4143a' into kerker

With this bugfix my preconditioner input files should work again.
parents ecddcbb4 4dc29f4b
......@@ -58,7 +58,7 @@ CONTAINS
ALLOCATE(ax(MAXVAL(lapw%nv)),bx(MAXVAL(lapw%nv)),cx(MAXVAL(lapw%nv)))
ALLOCATE(abclo(3,-atoms%llod:atoms%llod,2*(2*atoms%llod+1),atoms%nlod,2))
DO i=MIN(iintsp,jintsp),MAX(iintsp,jintsp)
CALL hsmt_ab(sym,atoms,noco,isp,iintsp,ntyp,na,cell,lapw,fj,gj,ab(:,:),ab_size,.TRUE.,abclo(:,:,:,:,i),alo1,blo1,clo1)
CALL hsmt_ab(sym,atoms,noco,isp,i,ntyp,na,cell,lapw,fj,gj,ab(:,:),ab_size,.TRUE.,abclo(:,:,:,:,i),alo1,blo1,clo1)
ENDDO
......
......@@ -89,7 +89,7 @@ CONTAINS
DO lo = 1,atoms%nlo(n)
l = atoms%llo(lo,n)
DO nkvec=1,invsfct*(2*l+1)
IF (lapw%kvec(nkvec,lo,n)==k) THEN !This k-vector is used in LO
IF (lapw%kvec(nkvec,lo,na)==k) THEN !This k-vector is used in LO
ll1 = l*(l+1) + 1
DO m = -l,l
lm = ll1 + m
......
......@@ -86,7 +86,7 @@ CONTAINS
IF (MOD(locol-1,mpi%n_size).EQ.mpi%n_rank) THEN
locol=(locol-1)/mpi%n_size+1 !this is the column in local storage
!-t3e
k = lapw%kvec(nkvec,lo,ntyp)
k = lapw%kvec(nkvec,lo,na)
!---> calculate the overlap matrix elements with the regular
!---> flapw basis-functions
DO kp = 1,lapw%nv(jintsp)
......@@ -118,7 +118,7 @@ CONTAINS
blo1(lo)*ud%dulon(lop,ntyp,isp)+&
clo1(lo)*ud%uloulopn(lop,lo,ntyp,isp)))
DO nkvecp = 1,invsfct* (2*lp+1)
kp = lapw%kvec(nkvecp,lop,ntyp)
kp = lapw%kvec(nkvecp,lop,na)
lorow=lapw%nv(jintsp)+lapw%index_lo(lop,na)+nkvecp
dotp = dot_PRODUCT(lapw%gk(:,k,iintsp),lapw%gk(:,kp,jintsp))
IF (smat%l_real) THEN
......@@ -135,7 +135,7 @@ CONTAINS
!---> calculate the overlap matrix elements of one local
!---> orbital with itself
DO nkvecp = 1,nkvec
kp = lapw%kvec(nkvecp,lo,ntyp)
kp = lapw%kvec(nkvecp,lo,na)
lorow=lapw%nv(jintsp)+lapw%index_lo(lo,na)+nkvecp
dotp = dot_PRODUCT(lapw%gk(:,k,iintsp),lapw%gk(:,kp,jintsp))
IF (smat%l_real) THEN
......
......@@ -384,6 +384,7 @@ CONTAINS
DO n=1,atoms%ntype
DO nn=1,atoms%neq(n)
na=na+1
if (atoms%invsat(na)>1) cycle
!np = MERGE(oneD%ods%ngopr(na),sym%invtab(atoms%ngopr(na)),oneD%odi%d1)
np=sym%invtab(atoms%ngopr(na))
CALL priv_vec_for_lo(atoms,sym,na,n,np,noco,lapw,cell)
......
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