diff --git a/eigen/hlomat.F90 b/eigen/hlomat.F90 index 9c4d6f6a3d06cee5abe1c1ace526fd87218f2edf..1516d8cb77823bc3e0a4b2fdb3005621e85e602d 100644 --- a/eigen/hlomat.F90 +++ b/eigen/hlomat.F90 @@ -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