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fleur
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Commits
0f675ca1
Commit
0f675ca1
authored
Dec 04, 2018
by
Matthias Redies
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update ancient code
parent
d7ed0dd7
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1
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eigen/hlomat.F90
eigen/hlomat.F90
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eigen/hlomat.F90
View file @
0f675ca1
...
...
@@ -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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