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fleur
fleur
Commits
d23949bc
Commit
d23949bc
authored
May 18, 2020
by
Henning Janssen
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Add check to skip empty gf elements
parent
fab08e2a
Changes
1
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13 additions
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1 deletion
+13
-1
greensf/greensfCalcRealPart.F90
greensf/greensfCalcRealPart.F90
+13
-1
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greensf/greensfCalcRealPart.F90
View file @
d23949bc
...
...
@@ -44,7 +44,7 @@ MODULE m_greensfCalcRealPart
INTEGER
::
spin_cut
,
nn
,
natom
,
contourShape
,
dummy
INTEGER
::
i_gf_start
,
i_gf_end
,
spin_start
,
spin_end
INTEGER
::
n_gf_task
,
extra
LOGICAL
::
l_onsite
,
l_fixedCutoffset
LOGICAL
::
l_onsite
,
l_fixedCutoffset
,
l_skip
REAL
::
fac
,
del
,
eb
,
et
,
fixedCutoff
REAL
,
ALLOCATABLE
::
eMesh
(:)
...
...
@@ -146,6 +146,18 @@ MODULE m_greensfCalcRealPart
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
!Don't waste time on empty elements
l_skip
=
.FALSE.
DO
ie
=
1
,
SIZE
(
eMesh
)
IF
(
ABS
(
greensfImagPart
%
sphavg
(
ie
,
m
,
mp
,
i_elem
,
jspin
))
.GT.
1e-12
)
EXIT
IF
(
ie
==
SIZE
(
eMesh
))
l_skip
=
.TRUE.
ENDDO
IF
(
l_skip
)
THEN
g
(
i_gf
)
%
gmmpMat
(:,
m
,
mp
,
jspin
,
ipm
)
=
cmplx_0
CYCLE
ENDIF
IF
(
gfinp
%
l_sphavg
)
THEN
CALL
kkintgr
(
greensfImagPart
%
sphavg
(:,
m
,
mp
,
i_elem
,
jspin
),
eMesh
,
g
(
i_gf
)
%
contour
%
e
,(
ipm
.EQ.
2
),&
g
(
i_gf
)
%
gmmpMat
(:,
m
,
mp
,
jspin
,
ipm
),
int_method
(
contourShape
))
...
...
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