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fleur
fleur
Commits
b591bd5e
Commit
b591bd5e
authored
Sep 20, 2017
by
Gregor Michalicek
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Cleanup for SOC scaling changes
parent
ec276da2
Changes
2
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2 changed files
with
9 additions
and
7 deletions
+9
-7
eigen_soc/eigenso.F90
eigen_soc/eigenso.F90
+7
-7
main/fleur_init.F90
main/fleur_init.F90
+2
-0
No files found.
eigen_soc/eigenso.F90
View file @
b591bd5e
...
...
@@ -54,7 +54,7 @@ CONTAINS
! .. Local Scalars ..
INTEGER
i
,
j
,
nk
,
jspin
,
iter
,
n
,
l
INTEGER
n_loc
,
n_plus
,
i_plus
,
n_end
,
nsz
,
nmat
LOGICAL
l_
all
,
l_file
,
l_socvec
LOGICAL
l_
file
,
l_socvec
!,l_all
INTEGER
wannierspin
TYPE
(
t_enpara
)
::
enpara
TYPE
(
t_usdus
)::
usdus
...
...
@@ -192,16 +192,16 @@ CONTAINS
IF
(
mpi
%
irank
==
0
)
THEN
IF
(
noco
%
soc_opt
(
atoms
%
ntype
+1
)
.OR.
l_all
)
THEN
IF
(
l_all
)
THEN
WRITE
(
6
,
fmt
=
'(A)'
)
'Only SOC contribution of certain'
&
//
' atom types included in Hamiltonian.'
ELSE
IF
(
noco
%
soc_opt
(
atoms
%
ntype
+1
)
)
THEN
!
.OR. l_all) THEN
!
IF (l_all) THEN
!
WRITE (6,fmt='(A)') 'Only SOC contribution of certain'&
!
//' atom types included in Hamiltonian.'
!
ELSE
WRITE
(
chntype
,
'(i3)'
)
atoms
%
ntype
WRITE
(
6
,
fmt
=
'(A,2x,'
//
chntype
//
'l1)'
)
'SOC contributi'
&
//
'on of certain atom types included in Hamiltonian:'
,&
(
noco
%
soc_opt
(
n
),
n
=
1
,
atoms
%
ntype
)
ENDIF
!
ENDIF
ELSE
WRITE
(
6
,
fmt
=
'(A,1x,A)'
)
'SOC contribution of all atom'
//&
' types inculded in Hamiltonian.'
...
...
main/fleur_init.F90
View file @
b591bd5e
...
...
@@ -340,7 +340,9 @@
banddos
%
orbCompAtom
=
0
ALLOCATE
(
xcpot
%
lda_atom
(
atoms
%
ntype
))
ALLOCATE
(
noco
%
socscale
(
atoms
%
ntype
))
xcpot
%
lda_atom
(:)
=
.FALSE.
noco
%
socscale
(:)
=
1.0
IF
(
juDFT_was_argument
(
"-toXML"
))
THEN
WRITE
(
*
,
*
)
''
...
...
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