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fleur
fleur
Commits
5becb3ef
Commit
5becb3ef
authored
Mar 02, 2018
by
Gregor Michalicek
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Fix bug in storage of vTot%mmpMat in eigen/mt_setup.F90
parent
c7cb86b1
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1
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17 deletions
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-17
eigen/mt_setup.F90
eigen/mt_setup.F90
+10
-17
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eigen/mt_setup.F90
View file @
5becb3ef
...
...
@@ -7,7 +7,7 @@
MODULE
m_mt_setup
CONTAINS
SUBROUTINE
mt_setup
(
atoms
,
sym
,
sphhar
,
input
,
noco
,
enpara
,
inden
,
v
,
mpi
,
results
,
DIMENSION
,
td
,
ud
)
SUBROUTINE
mt_setup
(
atoms
,
sym
,
sphhar
,
input
,
noco
,
enpara
,
inden
,
v
Tot
,
mpi
,
results
,
DIMENSION
,
td
,
ud
)
USE
m_usetup
USE
m_tlmplm_cholesky
USE
m_tlmplm_store
...
...
@@ -24,21 +24,15 @@ CONTAINS
TYPE
(
t_sphhar
),
INTENT
(
IN
)
::
sphhar
TYPE
(
t_atoms
),
INTENT
(
IN
)
::
atoms
TYPE
(
t_potden
),
INTENT
(
IN
)
::
inDen
TYPE
(
t_potden
),
INTENT
(
INOUT
)
::
v
TYPE
(
t_potden
),
INTENT
(
INOUT
)
::
v
Tot
TYPE
(
t_tlmplm
),
INTENT
(
INOUT
)
::
td
TYPE
(
t_usdus
),
INTENT
(
INOUT
)
::
ud
COMPLEX
,
ALLOCATABLE
::
vs_mmp
(:,:,:,:)
INTEGER
::
jsp
INTEGER
,
PARAMETER
::
lmaxb
=
3
IF
((
atoms
%
n_u
.GT.
0
))
THEN
ALLOCATE
(
vs_mmp
(
-
lmaxb
:
lmaxb
,
-
lmaxb
:
lmaxb
,
atoms
%
n_u
,
input
%
jspins
)
)
CALL
u_setup
(
sym
,
atoms
,
sphhar
,
input
,
enpara
%
el0
(
0
:,:,:),
inDen
,
v
,
mpi
,
results
)
ELSE
ALLOCATE
(
vs_mmp
(
-
lmaxb
:
-
lmaxb
,
-
lmaxb
:
-
lmaxb
,
1
,
2
)
)
ENDIF
CALL
u_setup
(
sym
,
atoms
,
sphhar
,
input
,
enpara
%
el0
(
0
:,:,:),
inDen
,
vTot
,
mpi
,
results
)
END
IF
CALL
timestart
(
"tlmplm"
)
CALL
td
%
init
(
DIMENSION
%
lmplmd
,
DIMENSION
%
lmd
,
atoms
%
ntype
,
atoms
%
lmaxd
,
atoms
%
llod
,
SUM
(
atoms
%
nlo
),&
...
...
@@ -46,17 +40,16 @@ CONTAINS
(
noco
%
l_noco
.AND.
noco
%
l_soc
.AND..NOT.
noco
%
l_ss
)
.OR.
noco
%
l_constr
)
!l_offdiag
DO
jsp
=
1
,
input
%
jspins
!CALL tlmplm_cholesky(sphhar,atoms,DIMENSION,enpara, jsp,1,mpi,v
%mt(:,0,1,jsp),input,vs_mmp
, td,ud)
CALL
tlmplm_cholesky
(
sphhar
,
atoms
,
noco
,
enpara
,
jsp
,
jsp
,
mpi
,
v
,
input
,
td
,
ud
)
IF
(
input
%
l_f
)
CALL
write_tlmplm
(
td
,
v
s_mmp
,
atoms
%
n_u
>
0
,
1
,
jsp
,
input
%
jspins
)
!CALL tlmplm_cholesky(sphhar,atoms,DIMENSION,enpara, jsp,1,mpi,v
Tot%mt(:,0,1,jsp),input,vTot%mmpMat
, td,ud)
CALL
tlmplm_cholesky
(
sphhar
,
atoms
,
noco
,
enpara
,
jsp
,
jsp
,
mpi
,
vTot
,
input
,
td
,
ud
)
IF
(
input
%
l_f
)
CALL
write_tlmplm
(
td
,
v
Tot
%
mmpMat
,
atoms
%
n_u
>
0
,
1
,
jsp
,
input
%
jspins
)
END
DO
CALL
timestop
(
"tlmplm"
)
!Setup of soc parameters for first-variation SOC
IF
(
noco
%
l_soc
.AND.
noco
%
l_noco
.AND..NOT.
noco
%
l_ss
)
&
CALL
socinit
(
mpi
,
atoms
,
sphhar
,
enpara
,
input
,
v
%
mt
,
noco
,
ud
,
td
%
rsoc
)
IF
(
noco
%
l_soc
.AND.
noco
%
l_noco
.AND..NOT.
noco
%
l_ss
)
THEN
CALL
socinit
(
mpi
,
atoms
,
sphhar
,
enpara
,
input
,
vTot
%
mt
,
noco
,
ud
,
td
%
rsoc
)
END
IF
END
SUBROUTINE
mt_setup
END
MODULE
m_mt_setup
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