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fleur
fleur
Commits
7b3f96d4
Commit
7b3f96d4
authored
Aug 09, 2017
by
Gregor Michalicek
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Reintroduce the difcub function to fleur
It is needed for the Wannier code.
parent
014b83d5
Changes
7
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7 changed files
with
49 additions
and
15 deletions
+49
-15
math/CMakeLists.txt
math/CMakeLists.txt
+1
-0
math/difcub.f
math/difcub.f
+38
-0
wannier/uhu/d2fdz2.F
wannier/uhu/d2fdz2.F
+2
-3
wannier/uhu/d2fdz2cmplx.F
wannier/uhu/d2fdz2cmplx.F
+2
-3
wannier/uhu/dujdr.F
wannier/uhu/dujdr.F
+2
-3
wannier/uhu/wann_uHu_radintsra.F
wannier/uhu/wann_uHu_radintsra.F
+2
-3
wannier/uhu/wann_uHu_radintsra2.F
wannier/uhu/wann_uHu_radintsra2.F
+2
-3
No files found.
math/CMakeLists.txt
View file @
7b3f96d4
...
...
@@ -22,6 +22,7 @@ math/sphbes.f
math/sphpts.f
math/util.F
math/ylm4.f
math/difcub.f
)
set
(
fleur_F90
${
fleur_F90
}
math/differentiate.f90
...
...
math/difcub.f
0 → 100644
View file @
7b3f96d4
!--------------------------------------------------------------------------------
! Copyright (c) 2017 Peter Grünberg Institut, Forschungszentrum Jülich, Germany
! This file is part of FLEUR and available as free software under the conditions
! of the MIT license as expressed in the LICENSE file in more detail.
!--------------------------------------------------------------------------------
MODULE
m_difcub
CONTAINS
REAL
FUNCTION
difcub
(
x
,
f
,
xi
)
c
**********************************************************
c
differentiate
the
function
f
,
given
at
the
c
points
x0
,
x1
,
x2
,
x3
at
the
point
xi
by
lagrange
c
interpolation
for
polynomial
of
3
rd
order
c
r
.p.
c
***********************************************************
IMPLICIT
NONE
C
..
Scalar
Arguments
..
REAL
xi
C
..
C
..
Array
Arguments
..
REAL
f
(
0
:
3
),
x
(
0
:
3
)
C
..
difcub
=
((
xi
-
x
(
1
))
*
(
xi
-
x
(
2
))
+
(
xi
-
x
(
1
))
*
(
xi
-
x
(
3
))
+
+
(
xi
-
x
(
2
))
*
(
xi
-
x
(
3
)))
*
f
(
0
)/
((
x
(
0
)
-
x
(
1
))
*
(
x
(
0
)
-
x
(
2
))
*
+
(
x
(
0
)
-
x
(
3
)))
+
((
xi
-
x
(
0
))
*
(
xi
-
x
(
2
))
+
+
(
xi
-
x
(
0
))
*
(
xi
-
x
(
3
))
+
(
xi
-
x
(
2
))
*
(
xi
-
x
(
3
)))
*
f
(
1
)/
+
((
x
(
1
)
-
x
(
0
))
*
(
x
(
1
)
-
x
(
2
))
*
(
x
(
1
)
-
x
(
3
)))
+
+
((
xi
-
x
(
0
))
*
(
xi
-
x
(
1
))
+
(
xi
-
x
(
0
))
*
(
xi
-
x
(
3
))
+
+
(
xi
-
x
(
1
))
*
(
xi
-
x
(
3
)))
*
f
(
2
)/
((
x
(
2
)
-
x
(
0
))
*
(
x
(
2
)
-
x
(
1
))
*
+
(
x
(
2
)
-
x
(
3
)))
+
((
xi
-
x
(
0
))
*
(
xi
-
x
(
1
))
+
+
(
xi
-
x
(
0
))
*
(
xi
-
x
(
2
))
+
(
xi
-
x
(
1
))
*
(
xi
-
x
(
2
)))
*
f
(
3
)/
+
((
x
(
3
)
-
x
(
0
))
*
(
x
(
3
)
-
x
(
1
))
*
(
x
(
3
)
-
x
(
2
)))
RETURN
END
FUNCTION
difcub
END
MODULE
m_difcub
wannier/uhu/d2fdz2.F
View file @
7b3f96d4
...
...
@@ -3,10 +3,9 @@
SUBROUTINE
d2fdz2
(
jmtd
,
jri
,
rmsh
,
dx
,
f
,
fac
,
d2f
)
IMPLICIT
NONE
USE
m_difcub
REAL
difcub
EXTERNAL
difcub
IMPLICIT
NONE
REAL
,
INTENT
(
INOUT
)
::
d2f
(
jmtd
)
REAL
,
INTENT
(
IN
)
::
fac
(
jmtd
)
...
...
wannier/uhu/d2fdz2cmplx.F
View file @
7b3f96d4
...
...
@@ -3,10 +3,9 @@
SUBROUTINE
d2fdz2cmplx
(
jmtd
,
jri
,
rmsh
,
dx
,
f
,
fac
,
d2f
)
IMPLICIT
NONE
USE
m_difcub
REAL
difcub
EXTERNAL
difcub
IMPLICIT
NONE
COMPLEX
,
INTENT
(
INOUT
)
::
d2f
(
jmtd
)
COMPLEX
,
INTENT
(
IN
)
::
fac
(
jmtd
)
...
...
wannier/uhu/dujdr.F
View file @
7b3f96d4
...
...
@@ -4,10 +4,9 @@
SUBROUTINE
dujdr
(
jmtd
,
jri
,
rmsh
,
dx
,
ub
,
j2
,
b
,
l
,
lmaxd
,
dub
)
USE
m_constants
IMPLICIT
NONE
USE
m_difcub
REAL
difcub
EXTERNAL
difcub
IMPLICIT
NONE
REAL
,
INTENT
(
IN
)
::
rmsh
(
jmtd
),
dx
REAL
,
INTENT
(
IN
)
::
ub
(
jmtd
,
2
)
! u(b2)
...
...
wannier/uhu/wann_uHu_radintsra.F
View file @
7b3f96d4
...
...
@@ -5,10 +5,9 @@
USE
m_intgr
,
ONLY
:
intgr3
USE
m_constants
IMPLICIT
NONE
USE
m_difcub
REAL
difcub
EXTERNAL
difcub
IMPLICIT
NONE
REAL
,
INTENT
(
IN
)
::
f
(
jmtd
,
2
),
g
(
jmtd
,
2
)
REAL
,
INTENT
(
IN
)
::
vr
(
jmtd
)
...
...
wannier/uhu/wann_uHu_radintsra2.F
View file @
7b3f96d4
...
...
@@ -9,10 +9,9 @@
USE
m_intgr
,
ONLY
:
intgr3
USE
m_constants
IMPLICIT
NONE
USE
m_difcub
REAL
difcub
EXTERNAL
difcub
IMPLICIT
NONE
REAL
,
INTENT
(
IN
)
::
p
(
jmtd
,
2
)
REAL
,
INTENT
(
IN
)
::
q
(
jmtd
,
2
)
...
...
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