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fleur
fleur
Commits
c306ba51
Commit
c306ba51
authored
Sep 15, 2019
by
Henning Janssen
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Modify the higher energy parameters to if we employ dftspinpol="T" with f-orbitals
parent
a087030d
Changes
2
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2 changed files
with
9 additions
and
2 deletions
+9
-2
types/types_enpara.F90
types/types_enpara.F90
+7
-0
types/types_greensf.f90
types/types_greensf.f90
+2
-2
No files found.
types/types_enpara.F90
View file @
c306ba51
...
...
@@ -281,6 +281,13 @@ CONTAINS
n
=
atoms
%
lda_u
(
j
)
%
atomType
enpara
%
el0
(
l
,
n
,
1
)
=
(
enpara
%
el0
(
l
,
n
,
1
)
+
enpara
%
el0
(
l
,
n
,
2
))/
2.0
enpara
%
el0
(
l
,
n
,
2
)
=
enpara
%
el0
(
l
,
n
,
1
)
!-------------------------------------------
! Modify the higher energyParameters for f-orbitals
!-------------------------------------------
IF
(
l
.EQ.
3
)
THEN
enpara
%
el0
(
4
:,
n
,
1
)
=
enpara
%
el0
(
3
,
n
,
1
)
enpara
%
el0
(
4
:,
n
,
2
)
=
enpara
%
el0
(
3
,
n
,
1
)
ENDIF
IF
(
mpi
%
irank
.EQ.
0
)
WRITE
(
6
,
"(A27,I3,A3,I1,A4,f16.10)"
)
"New energy parameter atom "
,
n
,
" l "
,
l
,
"--> "
,
enpara
%
el0
(
l
,
n
,
1
)
ENDDO
ENDIF
...
...
types/types_greensf.f90
View file @
c306ba51
...
...
@@ -282,12 +282,12 @@ MODULE m_types_greensf
WRITE
(
6
,
"(A)"
)
"Rectangular Contour: "
WRITE
(
6
,
1010
)
this
%
nz
,
this
%
nmatsub
,
input
%
gf_n1
,
input
%
gf_n2
,
input
%
gf_n3
WRITE
(
6
,
"(A)"
)
"Energy limits (rel. to fermi energy): "
WRITE
(
6
,
1040
)
eb
,
0.0
WRITE
(
6
,
1040
)
eb
-
ef
,
0.0
CASE
(
2
)
WRITE
(
6
,
"(A)"
)
"Semicircle Contour: "
WRITE
(
6
,
1020
)
this
%
nz
,
input
%
gf_alpha
WRITE
(
6
,
"(A)"
)
"Energy limits (rel. to fermi energy): "
WRITE
(
6
,
1040
)
eb
,
input
%
gf_et
WRITE
(
6
,
1040
)
eb
-
ef
,
input
%
gf_et
CASE
(
3
)
WRITE
(
6
,
"(A)"
)
"Equidistant Contour for DOS calculations: "
WRITE
(
6
,
1030
)
this
%
nz
,
input
%
gf_sigma
...
...
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