Commit eac0c2ac authored by Matthias Redies's avatar Matthias Redies

update ancient code

parent 4fcba5c5
......@@ -58,15 +58,15 @@ CONTAINS
CALL lapw%phase_factors(i,atoms%taual(:,na),noco%qss,cph(:,i))
ENDDO
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
con = fpi_const/SQRT(cell%omtil)* ((atoms%rmt(ntyp))**2)/2.0
......@@ -82,7 +82,7 @@ CONTAINS
DO nkvec = 1,invsfct* (2*l+1) !Each LO can have several functions
!+t3e
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
k = lapw%kvec(nkvec,lo,na)
......@@ -107,7 +107,7 @@ CONTAINS
!---> orbitals at the same atom, if they have the same l
DO lop = 1, (lo-1)
lp = atoms%llo(lop,ntyp)
IF (l.EQ.lp) THEN
IF (l == lp) THEN
fact3 = con**2 * fl2p1 * (&
alo1(lop)*(alo1(lo) + &
clo1(lo)*ud%uulon(lo,ntyp,isp))+&
......
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