Commit 0f675ca1 by Matthias Redies

### update ancient code

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