Commit d9aef19d authored by Uliana Alekseeva's avatar Uliana Alekseeva

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

parents c5f6b6f7 1ebc334a
......@@ -125,7 +125,7 @@ CONTAINS
END DO
!+t3e
DO nkvec = 1,invsfct* (2*l+1)
locol= lapw%nv(iintsp)+lapw%index_lo(lo,ntyp)+nkvec !this is the column of the matrix
locol= lapw%nv(iintsp)+lapw%index_lo(lo,na)+nkvec !this is the column of the matrix
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
......@@ -172,7 +172,7 @@ CONTAINS
!---> calculate the hamiltonian matrix elements with other
!---> local orbitals at the same atom and with itself
DO nkvec = 1,invsfct* (2*l+1)
locol = lapw%nv(iintsp)+lapw%index_lo(lo,ntyp)+nkvec !this is the column of the matrix
locol = lapw%nv(iintsp)+lapw%index_lo(lo,na)+nkvec !this is the column of the matrix
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
......@@ -181,7 +181,7 @@ CONTAINS
DO lop = 1, (lo-1)
lp = atoms%llo(lop,ntyp)
DO nkvecp = 1,invsfct* (2*lp+1)
lorow=lapw%nv(jintsp)+lapw%index_lo(lop,ntyp)+nkvecp
lorow=lapw%nv(jintsp)+lapw%index_lo(lop,na)+nkvecp
DO m = -l,l
lm = l* (l+1) + m
DO mp = -lp,lp
......@@ -239,7 +239,7 @@ CONTAINS
!---> calculate the hamiltonian matrix elements of one local
!---> orbital with itself
DO nkvecp = 1,nkvec
lorow=lapw%nv(jintsp)+lapw%index_lo(lop,ntyp)+nkvecp
lorow=lapw%nv(jintsp)+lapw%index_lo(lop,na)+nkvecp
DO m = -l,l
lm = l* (l+1) + m
DO mp = -l,l
......
......@@ -82,7 +82,7 @@ CONTAINS
clo1(lo)* clo1(lo) )
DO nkvec = 1,invsfct* (2*l+1) !Each LO can have several functions
!+t3e
locol = lapw%nv(iintsp)+lapw%index_lo(lo,ntyp)+nkvec !this is the column of the matrix
locol = lapw%nv(iintsp)+lapw%index_lo(lo,na)+nkvec !this is the column of the matrix
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
......@@ -119,7 +119,7 @@ CONTAINS
clo1(lo)*ud%uloulopn(lop,lo,ntyp,isp)))
DO nkvecp = 1,invsfct* (2*lp+1)
kp = lapw%kvec(nkvecp,lop,ntyp)
lorow=lapw%nv(jintsp)+lapw%index_lo(lop,ntyp)+nkvecp
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
smat%data_r(lorow,locol) =smat%data_r(lorow,locol)+chi*invsfct*fact3*legpol(l,dotp)* &
......@@ -136,7 +136,7 @@ CONTAINS
!---> orbital with itself
DO nkvecp = 1,nkvec
kp = lapw%kvec(nkvecp,lo,ntyp)
lorow=lapw%nv(jintsp)+lapw%index_lo(lo,ntyp)+nkvecp
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
smat%data_r(lorow,locol) = smat%data_r(lorow,locol) + chi*invsfct*fact1*legpol(l,dotp) *&
......
......@@ -474,7 +474,6 @@ CONTAINS
IF (PRESENT(nmat)) CALL io_write_integer0(&
& d%nmatsetid,(/nk,jspin/),(/1,1/),nmat)
ENDIF
!
!write eigenvalues
!
......@@ -608,11 +607,8 @@ CONTAINS
ENDIF
IF (PRESENT(nv)) nv=n1
ELSE
IF (PRESENT(nv)) CALL io_read_integer0(d%nvsetid,(/nk,jspin/),(/1,1/),nv)
IF (PRESENT(nv)) CALL io_read_integer0(d%nvsetid,(/nk,jspin/),(/1,1/),nv)
ENDIF
IF (PRESENT(nmat)) &
& CALL io_read_integer0(d%nmatsetid,(/nk,jspin/),(/1,1/),nmat)
IF (PRESENT(el)) CALL io_read_real2(d%esetid,(/1,1,nk,jspin/),&
......
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