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fleur
fleur
Commits
efa51261
Commit
efa51261
authored
May 18, 2020
by
Henning Janssen
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Explicitely set imaginary part to 0 instead of implicit integral cutoff
-can lead to loss when smoothing the imaginary part
parent
311c21a6
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7 deletions
+13
-7
greensf/greensfCalcRealPart.F90
greensf/greensfCalcRealPart.F90
+13
-7
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greensf/greensfCalcRealPart.F90
View file @
efa51261
...
...
@@ -99,13 +99,13 @@ MODULE m_greensfCalcRealPart
IF
(
i_gf
.LT.
1
.OR.
i_gf
.GT.
gfinp
%
n
)
CYCLE
!Make sure to not produce segfaults with mpi
!Get the information of ith current element
l
=
gfinp
%
elem
(
i_gf
)
%
l
lp
=
gfinp
%
elem
(
i_gf
)
%
lp
nType
=
gfinp
%
elem
(
i_gf
)
%
atomType
l
=
gfinp
%
elem
(
i_gf
)
%
l
lp
=
gfinp
%
elem
(
i_gf
)
%
lp
nType
=
gfinp
%
elem
(
i_gf
)
%
atomType
nTypep
=
gfinp
%
elem
(
i_gf
)
%
atomTypep
contourShape
=
gfinp
%
contour
(
gfinp
%
elem
(
i_gf
)
%
iContour
)
%
shape
contourShape
=
gfinp
%
contour
(
gfinp
%
elem
(
i_gf
)
%
iContour
)
%
shape
l_fixedCutoffset
=
gfinp
%
elem
(
i_gf
)
%
l_fixedCutoffset
fixedCutoff
=
gfinp
%
elem
(
i_gf
)
%
fixedCutoff
fixedCutoff
=
gfinp
%
elem
(
i_gf
)
%
fixedCutoff
CALL
uniqueElements_gfinp
(
gfinp
,
dummy
,
ind
=
i_gf
,
indUnique
=
i_elem
)
...
...
@@ -124,11 +124,9 @@ MODULE m_greensfCalcRealPart
greensfImagPart
%
kkintgr_cutoff
(
i_gf
,:,
2
)
=
INT
((
fixedCutoff
+
ef
-
eb
)/
del
)
+1
ELSE
!For all other elements we just use ef+elup as a hard cutoff
!(maybe give option to specify outside of changing the realAxis grid)
greensfImagPart
%
kkintgr_cutoff
(
i_gf
,:,
1
)
=
1
greensfImagPart
%
kkintgr_cutoff
(
i_gf
,:,
2
)
=
gfinp
%
ne
ENDIF
!
!Perform the Kramers-Kronig-Integration if not already calculated
!
...
...
@@ -136,6 +134,14 @@ MODULE m_greensfCalcRealPart
DO
jspin
=
spin_start
,
spin_end
spin_cut
=
MERGE
(
1
,
jspin
,
jspin
.GT.
2
)
kkcut
=
greensfImagPart
%
kkintgr_cutoff
(
i_gf
,
spin_cut
,
2
)
!------------------------------------------------------------
! Set everything above the cutoff in the imaginary part to 0
! We do this explicitely because when we just use the hard cutoff index
! Things might get lost when the imaginary part is smoothed explicitely
!------------------------------------------------------------
IF
(
kkcut
.ne.
SIZE
(
eMesh
))
THEN
greensfImagPart
%
sphavg
(
kkcut
+1
:,
-
l
:
l
,
-
l
:
l
,
i_elem
,
jspin
)
=
0.0
ENDIF
DO
ipm
=
1
,
2
!upper or lower half of the complex plane (G(E \pm i delta))
DO
m
=
-
l
,
l
DO
mp
=
-
lp
,
lp
...
...
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