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fleur
fleur
Commits
99055ece
Commit
99055ece
authored
Jan 05, 2019
by
Matthias Redies
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move pbecor2
parent
4e26d41d
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2
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2 changed files
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14 additions
and
14 deletions
+14
-14
xc-pot/CMakeLists.txt
xc-pot/CMakeLists.txt
+2
-2
xc-pot/pbecor2.f90
xc-pot/pbecor2.f90
+12
-12
No files found.
xc-pot/CMakeLists.txt
View file @
99055ece
...
...
@@ -14,10 +14,10 @@ xc-pot/excl91.f90
xc-pot/excpw91.f90
xc-pot/gaunt.f90
xc-pot/excwb91.f90
xc-pot/pbecor2.f90
)
set
(
fleur_F77
${
fleur_F77
}
xc-pot/pbecor2.f
xc-pot/relcor.f
xc-pot/vxcl91.f
xc-pot/vxcpw91.f
...
...
@@ -41,10 +41,10 @@ xc-pot/vxcepbe.f90
xc-pot/excl91.f90
xc-pot/excpw91.f90
xc-pot/excwb91.f90
xc-pot/pbecor2.f90
)
set
(
inpgen_F77
${
inpgen_F77
}
xc-pot/pbecor2.f
xc-pot/relcor.f
xc-pot/vxcl91.f
xc-pot/vxcpw91.f
...
...
xc-pot/pbecor2.f
→
xc-pot/pbecor2.f
90
View file @
99055ece
MODULE
m_pbecor2
MODULE
m_pbecor2
!---------------------
c
slimmed
down
version
of
gcor
used
in
pw91
routines
,
to
interpolate
c
lsd
correlation
energy
,
as
given
by
(
10
)
of
c
j
.
p
.
perdew
and
y
.
wang
,
phys
.
rev
.
b
{\
bf
45
}
,
13244
(
1992
)
.
c
k
.
burke
,
may
11
,
1996.
!
slimmed down version of gcor used in pw91 routines, to interpolate
!
lsd correlation energy, as given by (10) of
!
j. p. perdew and y. wang, phys. rev. b {\bf 45}, 13244 (1992).
!
k. burke, may 11, 1996.
!---------------------
CONTAINS
SUBROUTINE
pbecor2
(
>
a
,
a1
,
b1
,
b2
,
b3
,
b4
,
rtrs
,
<
gg
,
ggrs
)
CONTAINS
SUBROUTINE
pbecor2
(
&
a
,
a1
,
b1
,
b2
,
b3
,
b4
,
rtrs
,
&
gg
,
ggrs
)
IMPLICIT
NONE
REAL
,
INTENT
(
IN
)
::
a
,
a1
,
b1
,
b2
,
b3
,
b4
,
rtrs
REAL
,
INTENT
(
OUT
)
::
gg
,
ggrs
REAL
::
q0
,
q1
,
q2
,
q3
c
..
!
..
q0
=
-2.e0
*
a
*
(
1.e0
+
a1
*
rtrs
*
rtrs
)
q1
=
2.e0
*
a
*
rtrs
*
(
b1
+
rtrs
*
(
b2
+
rtrs
*
(
b3
+
b4
*
rtrs
)))
q2
=
log
(
1.e0+1.e0
/
q1
)
...
...
@@ -23,5 +23,5 @@ c ..
q3
=
a
*
(
b1
/
rtrs
+2.e0
*
b2
+
rtrs
*
(
3.e0
*
b3
+4.e0
*
b4
*
rtrs
))
ggrs
=
-2.e0
*
a
*
a1
*
q2
-
q0
*
q3
/
(
q1
*
(
1.e0
+
q1
))
END
SUBROUTINE
pbecor2
END
MODULE
m_pbecor2
END
SUBROUTINE
pbecor2
END
MODULE
m_pbecor2
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