Commit f0064f06 authored by Gregor Michalicek's avatar Gregor Michalicek

Bugfix for last commit?!

parent 7ba2c7f0
......@@ -272,15 +272,11 @@ CONTAINS
CALL lapw%init(input,noco, kpts,atoms,sym,ikpt,cell,.false., mpi)
skip_t = skip_tt
IF (l_evp.AND.(mpi%isize.GT.1)) THEN
IF (banddos%dos) THEN
noccbd_l = CEILING( real(n_bands(1)) / mpi%isize )
n_start = mpi%irank*noccbd_l + 1
n_end = min( (mpi%irank+1)*noccbd_l , n_bands(1) )
ELSE
noccbd_l = CEILING( real(noccbd) / mpi%isize )
n_start = mpi%irank*noccbd_l + 1
n_end = min( (mpi%irank+1)*noccbd_l , noccbd )
END IF
noccbd = MERGE(n_bands(1),noccbd,banddos%dos)
noccbd_l = CEILING(real(noccbd) / mpi%isize)
n_start = mpi%irank*noccbd_l + 1
n_end = min( (mpi%irank+1)*noccbd_l , noccbd )
noccbd = n_end - n_start + 1
IF (noccbd<1) THEN
noccbd=0
......
......@@ -21,7 +21,7 @@ MODULE m_abclocdn
!*********************************************************************
CONTAINS
SUBROUTINE abclocdn(atoms,sym,noco,lapw,cell,ccchi,iintsp,phase,ylm,&
ntyp,na,k,nkvec,lo,ne,alo1,blo1,clo1,acof,bcof,ccof,zMat,fgp,force)
ntyp,na,k,nkvec,lo,ne,alo1,blo1,clo1,acof,bcof,ccof,zMat,l_force,fgp,force)
USE m_types
USE m_constants
......@@ -40,6 +40,7 @@ CONTAINS
INTEGER, INTENT (IN) :: iintsp
INTEGER, INTENT (IN) :: k,na,ne,ntyp,nkvec,lo
COMPLEX, INTENT (IN) :: phase
LOGICAL, INTENT (IN) :: l_force
! .. Array Arguments ..
REAL, INTENT (IN) :: alo1(:),blo1(:),clo1(:)
......@@ -83,7 +84,7 @@ CONTAINS
acof(i,lm,na) = acof(i,lm,na) + ctmp*alo1(lo)
bcof(i,lm,na) = bcof(i,lm,na) + ctmp*blo1(lo)
ccof(m,i,lo,na) = ccof(m,i,lo,na) + ctmp*clo1(lo)
IF (PRESENT(force)) THEN
IF (l_force) THEN
force%acoflo(m,i,lo,na) = force%acoflo(m,i,lo,na) + ctmp*alo1(lo)
force%bcoflo(m,i,lo,na) = force%bcoflo(m,i,lo,na) + ctmp*blo1(lo)
DO j = 1,3
......
......@@ -280,7 +280,7 @@ CONTAINS
DO nkvec=1,lapw%nkvec(lo,natom)
IF (k==lapw%kvec(nkvec,lo,natom)) THEN !check if this k-vector has LO attached
CALL abclocdn(atoms,sym,noco,lapw,cell,ccchi(:,jspin),iintsp,phase,ylm,&
n,natom,k,nkvec,lo,ne,alo1,blo1,clo1,acof,bcof,ccof,zMat,fgp,force)
n,natom,k,nkvec,lo,ne,alo1,blo1,clo1,acof,bcof,ccof,zMat,l_force,fgp,force)
ENDIF
ENDDO
END DO
......
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