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Commits
1ebc334a
Commit
1ebc334a
authored
Mar 08, 2018
by
Gregor Michalicek
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Correct indexing of lapw%index_lo array in slomat and hlomat
parent
60c83589
Changes
2
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7 additions
and
7 deletions
+7
-7
eigen/hlomat.F90
eigen/hlomat.F90
+4
-4
eigen/slomat.F90
eigen/slomat.F90
+3
-3
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eigen/hlomat.F90
View file @
1ebc334a
...
...
@@ -125,7 +125,7 @@ CONTAINS
END
DO
!+t3e
DO
nkvec
=
1
,
invsfct
*
(
2
*
l
+1
)
locol
=
lapw
%
nv
(
iintsp
)
+
lapw
%
index_lo
(
lo
,
n
typ
)
+
nkvec
!this is the column of the matrix
locol
=
lapw
%
nv
(
iintsp
)
+
lapw
%
index_lo
(
lo
,
n
a
)
+
nkvec
!this is the column of the matrix
IF
(
MOD
(
locol
-1
,
mpi
%
n_size
)
.EQ.
mpi
%
n_rank
)
THEN
locol
=
(
locol
-1
)/
mpi
%
n_size
+1
!this is the column in local storage
!-t3e
...
...
@@ -172,7 +172,7 @@ CONTAINS
!---> calculate the hamiltonian matrix elements with other
!---> local orbitals at the same atom and with itself
DO
nkvec
=
1
,
invsfct
*
(
2
*
l
+1
)
locol
=
lapw
%
nv
(
iintsp
)
+
lapw
%
index_lo
(
lo
,
n
typ
)
+
nkvec
!this is the column of the matrix
locol
=
lapw
%
nv
(
iintsp
)
+
lapw
%
index_lo
(
lo
,
n
a
)
+
nkvec
!this is the column of the matrix
IF
(
MOD
(
locol
-1
,
mpi
%
n_size
)
.EQ.
mpi
%
n_rank
)
THEN
locol
=
(
locol
-1
)/
mpi
%
n_size
+1
!this is the column in local storage
!-t3e
...
...
@@ -181,7 +181,7 @@ CONTAINS
DO
lop
=
1
,
(
lo
-1
)
lp
=
atoms
%
llo
(
lop
,
ntyp
)
DO
nkvecp
=
1
,
invsfct
*
(
2
*
lp
+1
)
lorow
=
lapw
%
nv
(
jintsp
)
+
lapw
%
index_lo
(
lop
,
n
typ
)
+
nkvecp
lorow
=
lapw
%
nv
(
jintsp
)
+
lapw
%
index_lo
(
lop
,
n
a
)
+
nkvecp
DO
m
=
-
l
,
l
lm
=
l
*
(
l
+1
)
+
m
DO
mp
=
-
lp
,
lp
...
...
@@ -239,7 +239,7 @@ CONTAINS
!---> calculate the hamiltonian matrix elements of one local
!---> orbital with itself
DO
nkvecp
=
1
,
nkvec
lorow
=
lapw
%
nv
(
jintsp
)
+
lapw
%
index_lo
(
lop
,
n
typ
)
+
nkvecp
lorow
=
lapw
%
nv
(
jintsp
)
+
lapw
%
index_lo
(
lop
,
n
a
)
+
nkvecp
DO
m
=
-
l
,
l
lm
=
l
*
(
l
+1
)
+
m
DO
mp
=
-
l
,
l
...
...
eigen/slomat.F90
View file @
1ebc334a
...
...
@@ -82,7 +82,7 @@ CONTAINS
clo1
(
lo
)
*
clo1
(
lo
)
)
DO
nkvec
=
1
,
invsfct
*
(
2
*
l
+1
)
!Each LO can have several functions
!+t3e
locol
=
lapw
%
nv
(
iintsp
)
+
lapw
%
index_lo
(
lo
,
n
typ
)
+
nkvec
!this is the column of the matrix
locol
=
lapw
%
nv
(
iintsp
)
+
lapw
%
index_lo
(
lo
,
n
a
)
+
nkvec
!this is the column of the matrix
IF
(
MOD
(
locol
-1
,
mpi
%
n_size
)
.EQ.
mpi
%
n_rank
)
THEN
locol
=
(
locol
-1
)/
mpi
%
n_size
+1
!this is the column in local storage
!-t3e
...
...
@@ -119,7 +119,7 @@ CONTAINS
clo1
(
lo
)
*
ud
%
uloulopn
(
lop
,
lo
,
ntyp
,
isp
)))
DO
nkvecp
=
1
,
invsfct
*
(
2
*
lp
+1
)
kp
=
lapw
%
kvec
(
nkvecp
,
lop
,
ntyp
)
lorow
=
lapw
%
nv
(
jintsp
)
+
lapw
%
index_lo
(
lop
,
n
typ
)
+
nkvecp
lorow
=
lapw
%
nv
(
jintsp
)
+
lapw
%
index_lo
(
lop
,
n
a
)
+
nkvecp
dotp
=
dot_PRODUCT
(
lapw
%
gk
(:,
k
,
iintsp
),
lapw
%
gk
(:,
kp
,
jintsp
))
IF
(
smat
%
l_real
)
THEN
smat
%
data_r
(
lorow
,
locol
)
=
smat
%
data_r
(
lorow
,
locol
)
+
chi
*
invsfct
*
fact3
*
legpol
(
l
,
dotp
)
*
&
...
...
@@ -136,7 +136,7 @@ CONTAINS
!---> orbital with itself
DO
nkvecp
=
1
,
nkvec
kp
=
lapw
%
kvec
(
nkvecp
,
lo
,
ntyp
)
lorow
=
lapw
%
nv
(
jintsp
)
+
lapw
%
index_lo
(
lo
,
n
typ
)
+
nkvecp
lorow
=
lapw
%
nv
(
jintsp
)
+
lapw
%
index_lo
(
lo
,
n
a
)
+
nkvecp
dotp
=
dot_PRODUCT
(
lapw
%
gk
(:,
k
,
iintsp
),
lapw
%
gk
(:,
kp
,
jintsp
))
IF
(
smat
%
l_real
)
THEN
smat
%
data_r
(
lorow
,
locol
)
=
smat
%
data_r
(
lorow
,
locol
)
+
chi
*
invsfct
*
fact1
*
legpol
(
l
,
dotp
)
*
&
...
...
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