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fleur
fleur
Commits
e628c304
Commit
e628c304
authored
Jan 04, 2019
by
Matthias Redies
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fix indentation
parent
b606e111
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xc-pot/mkgl0.f90
xc-pot/mkgl0.f90
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xc-pot/mkgl0.f90
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e628c304
MODULE
m_mkgl0
MODULE
m_mkgl0
! ------------------------------------------------------------------
! make quantities for vxcallg. for paramag. case
! dens,drr,ddrr are charge density and its gradient for nonmag.
...
...
@@ -8,8 +8,8 @@
! gggr: grad(ro)*grad(agr),
! grgru,d: grad(ro)*grad(rou),for rod., gzgr: grad(zeta)*grad(ro).
! ------------------------------------------------------------------
CONTAINS
SUBROUTINE
mkgl0
(
mshd
,
msh
,
jspd
,
jspins
,
rad
,
densi
,
drri
,
ddrri
,
grad
)
CONTAINS
SUBROUTINE
mkgl0
(
mshd
,
msh
,
jspd
,
jspins
,
rad
,
densi
,
drri
,
ddrri
,
grad
)
USE
m_types
IMPLICIT
NONE
...
...
@@ -18,11 +18,11 @@
REAL
,
INTENT
(
IN
)
::
rad
(
mshd
),
densi
(
mshd
,
jspd
)
REAL
,
INTENT
(
IN
)
::
drri
(
mshd
,
jspd
),
ddrri
(
mshd
,
jspd
)
TYPE
(
t_gradients
)::
grad
REAL
dagrr
,
dagrru
,
ddrr
,
ddrrd
,
ddrru
,
drr
,
drrd
,
drru
,
dzdr
,
ro
,
rod
,
rou
,
rv
,
spnf
INTEGER
i
! ------------------------------------------------------------------
spnf
=
1.
/(
3
-
jspins
)
IF
(
allocated
(
grad
%
sigma
))
THEN
DO
i
=
1
,
msh
...
...
@@ -36,41 +36,41 @@
ENDIF
DO
i
=
1
,
msh
rv
=
rad
(
i
)
ro
=
spnf
*
(
densi
(
i
,
1
)
+
densi
(
i
,
jspins
))
rou
=
spnf
*
densi
(
i
,
1
)
rod
=
spnf
*
densi
(
i
,
jspins
)
rv
=
rad
(
i
)
ro
=
spnf
*
(
densi
(
i
,
1
)
+
densi
(
i
,
jspins
))
rou
=
spnf
*
densi
(
i
,
1
)
rod
=
spnf
*
densi
(
i
,
jspins
)
drr
=
spnf
*
(
drri
(
i
,
1
)
+
drri
(
i
,
jspins
))
drru
=
spnf
*
drri
(
i
,
1
)
drrd
=
spnf
*
drri
(
i
,
jspins
)
ddrr
=
spnf
*
(
ddrri
(
i
,
1
)
+
ddrri
(
i
,
jspins
))
ddrru
=
spnf
*
ddrri
(
i
,
1
)
ddrrd
=
spnf
*
ddrri
(
i
,
jspins
)
drr
=
spnf
*
(
drri
(
i
,
1
)
+
drri
(
i
,
jspins
))
drru
=
spnf
*
drri
(
i
,
1
)
drrd
=
spnf
*
drri
(
i
,
jspins
)
ddrr
=
spnf
*
(
ddrri
(
i
,
1
)
+
ddrri
(
i
,
jspins
))
ddrru
=
spnf
*
ddrri
(
i
,
1
)
ddrrd
=
spnf
*
ddrri
(
i
,
jspins
)
grad
%
agrt
(
i
)
=
abs
(
drr
)
grad
%
agru
(
i
)
=
abs
(
drru
)
grad
%
agrd
(
i
)
=
grad
%
agru
(
i
)
grad
%
agrt
(
i
)
=
abs
(
drr
)
grad
%
agru
(
i
)
=
abs
(
drru
)
grad
%
agrd
(
i
)
=
grad
%
agru
(
i
)
dagrr
=
drr
*
ddrr
/
grad
%
agrt
(
i
)
dagrru
=
drru
*
ddrru
/
grad
%
agru
(
i
)
dagrr
=
drr
*
ddrr
/
grad
%
agrt
(
i
)
dagrru
=
drru
*
ddrru
/
grad
%
agru
(
i
)
grad
%
gggrt
(
i
)
=
drr
*
dagrr
grad
%
gggru
(
i
)
=
drru
*
dagrru
grad
%
gggrd
(
i
)
=
grad
%
gggru
(
i
)
grad
%
gggrt
(
i
)
=
drr
*
dagrr
grad
%
gggru
(
i
)
=
drru
*
dagrru
grad
%
gggrd
(
i
)
=
grad
%
gggru
(
i
)
dzdr
=
((
drru
-
drrd
)
*
ro
-
(
rou
-
rod
)
*
drr
)/
ro
**
2
dzdr
=
((
drru
-
drrd
)
*
ro
-
(
rou
-
rod
)
*
drr
)/
ro
**
2
grad
%
gzgr
(
i
)
=
dzdr
*
drr
grad
%
gzgr
(
i
)
=
dzdr
*
drr
grad
%
g2rt
(
i
)
=
ddrr
+
2
*
drr
/
rv
grad
%
g2ru
(
i
)
=
ddrru
+
2
*
drru
/
rv
grad
%
g2rd
(
i
)
=
ddrrd
+
2
*
drrd
/
rv
grad
%
g2rt
(
i
)
=
ddrr
+
2
*
drr
/
rv
grad
%
g2ru
(
i
)
=
ddrru
+
2
*
drru
/
rv
grad
%
g2rd
(
i
)
=
ddrrd
+
2
*
drrd
/
rv
grad
%
grgru
(
i
)
=
drr
*
drru
grad
%
grgrd
(
i
)
=
drr
*
drrd
grad
%
grgru
(
i
)
=
drr
*
drru
grad
%
grgrd
(
i
)
=
drr
*
drrd
ENDDO
END
SUBROUTINE
mkgl0
END
MODULE
m_mkgl0
END
SUBROUTINE
mkgl0
END
MODULE
m_mkgl0
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