Skip to content
GitLab
Projects
Groups
Snippets
Help
Loading...
Help
Help
Support
Community forum
Keyboard shortcuts
?
Submit feedback
Contribute to GitLab
Sign in
Toggle navigation
fleur
Project overview
Project overview
Details
Activity
Releases
Repository
Repository
Files
Commits
Branches
Tags
Contributors
Graph
Compare
Issues
54
Issues
54
List
Boards
Labels
Service Desk
Milestones
Operations
Operations
Incidents
Packages & Registries
Packages & Registries
Container Registry
Analytics
Analytics
Repository
Value Stream
Wiki
Wiki
Members
Members
Collapse sidebar
Close sidebar
Activity
Graph
Create a new issue
Commits
Issue Boards
Open sidebar
fleur
fleur
Commits
592aa56c
Commit
592aa56c
authored
May 18, 2020
by
Henning Janssen
Browse files
Options
Browse Files
Download
Email Patches
Plain Diff
Fixed problem for Greens function DOScontour
-was specified absolutely but handled like it was relative to efermi
parent
02300a33
Changes
4
Hide whitespace changes
Inline
Side-by-side
Showing
4 changed files
with
12 additions
and
11 deletions
+12
-11
greensf/greensfCalcRealPart.F90
greensf/greensfCalcRealPart.F90
+1
-1
greensf/kkintgr.f90
greensf/kkintgr.f90
+6
-5
tests/tests/GreensFunction_MultiContour/test.run1
tests/tests/GreensFunction_MultiContour/test.run1
+3
-3
types/types_greensfContourData.f90
types/types_greensfContourData.f90
+2
-2
No files found.
greensf/greensfCalcRealPart.F90
View file @
592aa56c
...
...
@@ -23,7 +23,7 @@ MODULE m_greensfCalcRealPart
IMPLICIT
NONE
INTEGER
,
PARAMETER
::
int_method
(
3
)
=
(/
method_direct
,
method_direct
,
method_maclaurin
/)
INTEGER
,
PARAMETER
::
int_method
(
3
)
=
[
method_direct
,
method_direct
,
method_maclaurin
]
CONTAINS
...
...
greensf/kkintgr.f90
View file @
592aa56c
...
...
@@ -106,6 +106,7 @@ MODULE m_kkintgr
ENDIF
g
=
0.0
CALL
timestart
(
"kkintgr: integration"
)
!$OMP PARALLEL DEFAULT(none) &
!$OMP SHARED(nz,ne,method,del,eb,l_conjg) &
...
...
@@ -116,7 +117,7 @@ MODULE m_kkintgr
SELECT
CASE
(
method
)
CASE
(
method_direct
)
g
(
iz
)
=
g_circle
(
im
,
ne
,
MERGE
(
conjg
(
ez
(
iz
)),
ez
(
iz
),
l_conjg
),
del
,
eb
)
g
(
iz
)
=
kk_direct
(
im
,
ne
,
MERGE
(
conjg
(
ez
(
iz
)),
ez
(
iz
),
l_conjg
),
del
,
eb
)
CASE
(
method_maclaurin
,
method_deriv
)
!Use the previously smoothed version and interpolate after
!Next point to the left
...
...
@@ -161,7 +162,7 @@ MODULE m_kkintgr
END
SUBROUTINE
kkintgr
COMPLEX
FUNCTION
g_circle
(
im
,
ne
,
z
,
del
,
eb
)
COMPLEX
FUNCTION
kk_direct
(
im
,
ne
,
z
,
del
,
eb
)
USE
m_trapz
...
...
@@ -179,9 +180,9 @@ MODULE m_kkintgr
integrand
(
i
)
=
1.0
/(
z
-
(
i
-1
)
*
del
-
eb
)
*
im
(
i
)
ENDDO
g_circle
=
-1
/
pi_const
*
(
trapz
(
REAL
(
integrand
(:)),
del
,
ne
)
&
kk_direct
=
-1
/
pi_const
*
(
trapz
(
REAL
(
integrand
(:)),
del
,
ne
)
&
+
ImagUnit
*
trapz
(
AIMAG
(
integrand
(:)),
del
,
ne
))
END
FUNCTION
g_circle
END
FUNCTION
kk_direct
REAL
FUNCTION
re_ire
(
im
,
ne
,
ire
,
method
)
...
...
@@ -212,7 +213,7 @@ MODULE m_kkintgr
i
=
2
*
j
ENDIF
y
=
-
1
/
pi_const
*
2.0
*
im
(
i
)/
REAL
(
ire
-
i
)
IF
(
j
.EQ.
1.
OR
.j.
EQ
.
INT
(
ne
/
2.0
))
y
=
y
/
2.0
IF
(
j
.EQ.
1
.OR.
j
.EQ.
INT
(
ne
/
2.0
))
y
=
y
/
2.0
re_ire
=
re_ire
+
y
ENDDO
...
...
tests/tests/GreensFunction_MultiContour/test.run1
View file @
592aa56c
...
...
@@ -15,6 +15,6 @@ $result+=jt::test_grepnumber("$workdir/out","Contour(RectangleExample) Spin-D
$result+=jt::test_grepnumber("$workdir/out","Contour(default) Spin-Up trace:",": *([^ ]*)",4.0354,0.0005);
$result+=jt::test_grepnumber("$workdir/out","Contour(default) Spin-Down trace:",": *([^ ]*)",1.8764,0.0005);
#DOS (not weighted with fermi function)
$result+=jt::test_grepnumber("$workdir/out","Contour(DOSExample) Spin-Up trace:",": *([^ ]*)",4.9
474
,0.0005);
$result+=jt::test_grepnumber("$workdir/out","Contour(DOSExample) Spin-Down trace:",": *([^ ]*)",4.
8979
,0.0005);
jt::stageresult($workdir,$result,"1");
$result+=jt::test_grepnumber("$workdir/out","Contour(DOSExample) Spin-Up trace:",": *([^ ]*)",4.9
913
,0.0005);
$result+=jt::test_grepnumber("$workdir/out","Contour(DOSExample) Spin-Down trace:",": *([^ ]*)",4.
9907
,0.0005);
jt::stageresult($workdir,$result,"1");
Contour(DOSExample)
types/types_greensfContourData.f90
View file @
592aa56c
...
...
@@ -186,8 +186,8 @@ MODULE m_types_greensfContourData
!Equidistant contour (without vertical edges)
del
=
(
contourInp
%
et
-
contourInp
%
eb
)/
REAL
(
this
%
nz
-1
)
DO
iz
=
1
,
contourInp
%
nDOS
this
%
e
(
iz
)
=
(
iz
-1
)
*
del
+
contourInp
%
eb
+
ImagUnit
*
contourInp
%
sigmaDOS
DO
iz
=
1
,
this
%
nz
this
%
e
(
iz
)
=
(
iz
-1
)
*
del
+
contourInp
%
eb
+
ef
+
ImagUnit
*
contourInp
%
sigmaDOS
IF
(
contourInp
%
l_dosfermi
)
THEN
this
%
de
(
iz
)
=
del
*
1.0
/(
1.0
+
exp_save
((
REAL
(
this
%
e
(
iz
))
-
ef
)/
contourInp
%
sigmaDOS
))
ELSE
...
...
Write
Preview
Markdown
is supported
0%
Try again
or
attach a new file
.
Attach a file
Cancel
You are about to add
0
people
to the discussion. Proceed with caution.
Finish editing this message first!
Cancel
Please
register
or
sign in
to comment