Commit 0f675ca1 authored by Matthias Redies's avatar Matthias Redies

update ancient code

parent d7ed0dd7
......@@ -70,15 +70,15 @@ CONTAINS
!$OMP MASTER
IF ((atoms%invsat(na).EQ.0) .OR. (atoms%invsat(na).EQ.1)) THEN
IF ((atoms%invsat(na) == 0) .OR. (atoms%invsat(na) == 1)) THEN
!---> if this atom is the first of two atoms related by inversion,
!---> the contributions to the overlap matrix of both atoms are added
!---> at once. where it is made use of the fact, that the sum of
!---> these contributions is twice the real part of the contribution
!---> of each atom. note, that in this case there are twice as many
!---> (2*(2*l+1)) k-vectors (compare abccoflo and comments there).
IF (atoms%invsat(na).EQ.0) invsfct = 1
IF (atoms%invsat(na).EQ.1) invsfct = 2
IF (atoms%invsat(na) == 0) invsfct = 1
IF (atoms%invsat(na) == 1) invsfct = 2
!
DO lo = 1,atoms%nlo(ntyp)
......@@ -127,7 +127,7 @@ CONTAINS
!+t3e
DO nkvec = 1,invsfct* (2*l+1)
locol= lapw%nv(jintsp)+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
IF (MOD(locol-1,mpi%n_size) == mpi%n_rank) THEN
locol=(locol-1)/mpi%n_size+1 !this is the column in local storage
!-t3e
IF (hmat%l_real) THEN
......@@ -174,7 +174,7 @@ CONTAINS
!---> local orbitals at the same atom and with itself
DO nkvec = 1,invsfct* (2*l+1)
locol = lapw%nv(jintsp)+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
IF (MOD(locol-1,mpi%n_size) == mpi%n_rank) THEN
locol=(locol-1)/mpi%n_size+1 !this is the column in local storage
!-t3e
!---> calculate the hamiltonian matrix elements with other
......
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