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Anoop Chandran
fleur
Commits
038fd4ba
Commit
038fd4ba
authored
Sep 13, 2016
by
Daniel Wortmann
Browse files
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Plain Diff
Removed CPP_CORE. Replaced by input%l_core_confpot.
XML-Codepath has to be adjusted
parent
b4b3ec92
Changes
5
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5 changed files
with
63 additions
and
76 deletions
+63
-76
core/cored.F90
core/cored.F90
+22
-38
core/coredr.F90
core/coredr.F90
+23
-23
core/etabinit.F90
core/etabinit.F90
+16
-15
global/types.F90
global/types.F90
+1
-0
init/inped.F90
init/inped.F90
+1
-0
No files found.
core/cored.F90
View file @
038fd4ba
...
...
@@ -86,11 +86,6 @@ CONTAINS
RETURN
END
IF
!#ifdef CPP_CORE
! IF (jspin.EQ.1) THEN
! OPEN (45,file='slaterf',form='formatted',status='unknown')
! ENDIF
!#endif
! ---> set up densities
DO
jatom
=
1
,
atoms
%
ntype
sume
=
0.
...
...
@@ -116,41 +111,38 @@ CONTAINS
vrd
(
j
)
=
vr
(
j
,
jatom
)
ENDDO
!
#ifdef CPP_CORE
!---> linear extension of the potential with slope t1 / a.u.
t1
=
0.125
t1
=
MAX
(
(
vrd
(
atoms
%
jri
(
jatom
))
-
vrd
(
atoms
%
jri
(
jatom
)
-1
)
*
d
)
*
&
d
/
(
atoms
%
rmt
(
jatom
)
**
2
*
(
d
-1
)
)
,
t1
)
t2
=
vrd
(
atoms
%
jri
(
jatom
))/
atoms
%
rmt
(
jatom
)
-
atoms
%
rmt
(
jatom
)
*
t1
rr
=
atoms
%
rmt
(
jatom
)
#else
t2
=
vrd
(
atoms
%
jri
(
jatom
))
/
(
atoms
%
jri
(
jatom
)
-
ncmsh
)
#endif
IF
(
input
%
l_core_confpot
)
THEN
!---> linear extension of the potential with slope t1 / a.u.
t1
=
0.125
t1
=
MAX
(
(
vrd
(
atoms
%
jri
(
jatom
))
-
vrd
(
atoms
%
jri
(
jatom
)
-1
)
*
d
)
*
&
d
/
(
atoms
%
rmt
(
jatom
)
**
2
*
(
d
-1
)
)
,
t1
)
t2
=
vrd
(
atoms
%
jri
(
jatom
))/
atoms
%
rmt
(
jatom
)
-
atoms
%
rmt
(
jatom
)
*
t1
rr
=
atoms
%
rmt
(
jatom
)
ELSE
t2
=
vrd
(
atoms
%
jri
(
jatom
))
/
(
atoms
%
jri
(
jatom
)
-
ncmsh
)
ENDIF
IF
(
atoms
%
jri
(
jatom
)
.LT.
ncmsh
)
THEN
DO
i
=
atoms
%
jri
(
jatom
)
+
1
,
ncmsh
rhoss
(
i
)
=
0.
#ifdef CPP_CORE
rr
=
d
*
rr
vrd
(
i
)
=
rr
*
(
t2
+
rr
*
t1
)
! vrd(i) = 2*vrd(jri(jatom)) - rr*( t2 + rr*t1 )
#else
vrd
(
i
)
=
vrd
(
atoms
%
jri
(
jatom
))
+
t2
*
(
i
-
atoms
%
jri
(
jatom
))
#endif
IF
(
input
%
l_core_confpot
)
THEN
rr
=
d
*
rr
vrd
(
i
)
=
rr
*
(
t2
+
rr
*
t1
)
! vrd(i) = 2*vrd(jri(jatom)) - rr*( t2 + rr*t1 )
ELSE
vrd
(
i
)
=
vrd
(
atoms
%
jri
(
jatom
))
+
t2
*
(
i
-
atoms
%
jri
(
jatom
))
ENDIF
!
ENDDO
END
IF
!#ifndef CPP_CORE
nst
=
atoms
%
ncst
(
jatom
)
! for lda+U
!#endif
IF
(
input
%
gw
.EQ.
1
.OR.
input
%
gw
.EQ.
3
)&
&
WRITE
(
15
)
nst
,
atoms
%
rmsh
(
1
:
atoms
%
jri
(
jatom
),
jatom
)
stateEnergies
=
0.0
DO
korb
=
1
,
nst
!#ifndef CPP_CORE
IF
(
occ
(
korb
)
.EQ.
0
)
CYCLE
!#endif
fn
=
nprnc
(
korb
)
fj
=
iabs
(
kappa
(
korb
))
-
.5e0
weight
=
2
*
fj
+
1.e0
...
...
@@ -170,9 +162,6 @@ CONTAINS
rhcs
(
j
)
=
weight
*
(
a
(
j
)
**
2
+
b
(
j
)
**
2
)
rhoss
(
j
)
=
rhoss
(
j
)
+
rhcs
(
j
)
ENDDO
!#ifdef CPP_CORE
! ENDIF
!#endif
ENDDO
! ---->update spherical charge density rho with the core density.
...
...
@@ -221,8 +210,8 @@ CONTAINS
WRITE
(
attributes
(
5
),
'(f18.10)'
)
sume
WRITE
(
attributes
(
6
),
'(f9.6)'
)
q
/
input
%
jspins
CALL
openXMLElementForm
(
'coreStates'
,(/
'atomType '
,
'atomicNumber '
,
'spin '
,
'kinEnergy '
,&
'eigValSum '
,
'lostElectrons'
/),&
attributes
,
reshape
((/
8
,
12
,
4
,
9
,
9
,
13
,
6
,
3
,
1
,
18
,
18
,
9
/),(/
6
,
2
/)))
'eigValSum '
,
'lostElectrons'
/),&
attributes
,
RESHAPE
((/
8
,
12
,
4
,
9
,
9
,
13
,
6
,
3
,
1
,
18
,
18
,
9
/),(/
6
,
2
/)))
DO
korb
=
1
,
atoms
%
ncst
(
jatom
)
fj
=
iabs
(
kappa
(
korb
))
-
.5e0
weight
=
2
*
fj
+
1.e0
...
...
@@ -235,16 +224,11 @@ CONTAINS
WRITE
(
attributes
(
4
),
'(f20.10)'
)
stateEnergies
(
korb
)
WRITE
(
attributes
(
5
),
'(f15.10)'
)
weight
CALL
writeXMLElementForm
(
'state'
,(/
'n '
,
'l '
,
'j '
,
'energy'
,
'weight'
/),&
attributes
(
1
:
5
),
reshape
((/
1
,
1
,
1
,
6
,
6
,
2
,
2
,
4
,
20
,
15
/),(/
5
,
2
/)))
attributes
(
1
:
5
),
RESHAPE
((/
1
,
1
,
1
,
6
,
6
,
2
,
2
,
4
,
20
,
15
/),(/
5
,
2
/)))
END
DO
CALL
closeXMLElement
(
'coreStates'
)
ENDDO
#ifdef CPP_CORE
IF
(
jspin
.EQ.
input
%
jspins
)
THEN
CLOSE
(
45
)
ENDIF
#endif
! qint=0.
WRITE
(
17
)
(
qint
(
n
,
jspin
),
n
=
1
,
atoms
%
ntype
)
...
...
@@ -260,6 +244,6 @@ CONTAINS
8030
FORMAT
(
10x
,
'atom type'
,
i3
,
' (spin'
,
i2
,
') '
,
/
,
10x
,
&
&
'kinetic energy='
,
e20.12
,
5x
,
'sum of the eigenvalues='
,
&
&
e20.12
)
END
subroutine
cored
END
SUBROUTINE
cored
END
MODULE
m_cored
core/coredr.F90
View file @
038fd4ba
...
...
@@ -86,31 +86,31 @@ CONTAINS
brd
(
j
)
=
br
(
j
,
jatom
)
END
DO
#ifdef CPP_CORE
!---> linear extension of the potential with slope t1 / a.u.
rr
=
atoms
%
rmt
(
jatom
)
d
=
EXP
(
atoms
%
dx
(
jatom
))
t1
=
0.125
! t2 = vrd(jri(jatom))/rr - rr*t1
! t2b = brd(jri(jatom))/rr - rr*t1
t2
=
vrs
(
atoms
%
jri
(
jatom
),
jatom
,
1
)
/
rr
-
rr
*
t1
t2b
=
vrs
(
atoms
%
jri
(
jatom
),
jatom
,
input
%
jspins
)/
rr
-
rr
*
t1
#else
t2
=
vrd
(
atoms
%
jri
(
jatom
))/
(
atoms
%
jri
(
jatom
)
-
ncmsh
)
t2b
=
brd
(
atoms
%
jri
(
jatom
))/
(
atoms
%
jri
(
jatom
)
-
ncmsh
)
#endif
IF
(
input
%
l_core_confpot
)
THEN
!---> linear extension of the potential with slope t1 / a.u.
rr
=
atoms
%
rmt
(
jatom
)
d
=
EXP
(
atoms
%
dx
(
jatom
))
t1
=
0.125
! t2 = vrd(jri(jatom))/rr - rr*t1
! t2b = brd(jri(jatom))/rr - rr*t1
t2
=
vrs
(
atoms
%
jri
(
jatom
),
jatom
,
1
)
/
rr
-
rr
*
t1
t2b
=
vrs
(
atoms
%
jri
(
jatom
),
jatom
,
input
%
jspins
)/
rr
-
rr
*
t1
ELSE
t2
=
vrd
(
atoms
%
jri
(
jatom
))/
(
atoms
%
jri
(
jatom
)
-
ncmsh
)
t2b
=
brd
(
atoms
%
jri
(
jatom
))/
(
atoms
%
jri
(
jatom
)
-
ncmsh
)
ENDIF
IF
(
atoms
%
jri
(
jatom
)
.LT.
ncmsh
)
THEN
DO
i
=
atoms
%
jri
(
jatom
)
+
1
,
ncmsh
#ifdef CPP_CORE
rr
=
d
*
rr
v1
=
rr
*
(
t2
+
rr
*
t1
)
v2
=
rr
*
(
t2b
+
rr
*
t1
)
vrd
(
i
)
=
0.5
*
(
v2
+
v1
)
brd
(
i
)
=
0.5
*
(
v2
-
v1
)
#else
vrd
(
i
)
=
vrd
(
atoms
%
jri
(
jatom
))
+
t2
*
(
i
-
atoms
%
jri
(
jatom
))
brd
(
i
)
=
brd
(
atoms
%
jri
(
jatom
))
+
t2b
*
(
i
-
atoms
%
jri
(
jatom
))
#endif
IF
(
input
%
l_core_confpot
)
THEN
rr
=
d
*
rr
v1
=
rr
*
(
t2
+
rr
*
t1
)
v2
=
rr
*
(
t2b
+
rr
*
t1
)
vrd
(
i
)
=
0.5
*
(
v2
+
v1
)
brd
(
i
)
=
0.5
*
(
v2
-
v1
)
ELSE
vrd
(
i
)
=
vrd
(
atoms
%
jri
(
jatom
))
+
t2
*
(
i
-
atoms
%
jri
(
jatom
))
brd
(
i
)
=
brd
(
atoms
%
jri
(
jatom
))
+
t2b
*
(
i
-
atoms
%
jri
(
jatom
))
ENDIF
END
DO
END
IF
...
...
core/etabinit.F90
View file @
038fd4ba
...
...
@@ -63,23 +63,24 @@ CONTAINS
DO
j
=
1
,
atoms
%
jri
(
jatom
)
vrd
(
j
)
=
vr
(
j
,
jatom
)
ENDDO
#ifdef CPP_CORE
!---> linear extension of the potential with slope t1 / a.u.
t1
=
0.125
t2
=
vrd
(
atoms
%
jri
(
jatom
))/
atoms
%
rmt
(
jatom
)
-
atoms
%
rmt
(
jatom
)
*
t1
rr
=
atoms
%
rmt
(
jatom
)
d
=
EXP
(
atoms
%
dx
(
jatom
))
#else
t2
=
vrd
(
atoms
%
jri
(
jatom
))/
(
atoms
%
jri
(
jatom
)
-
DIMENSION
%
msh
)
#endif
IF
(
input
%
l_core_confpot
)
THEN
!---> linear extension of the potential with slope t1 / a.u.
t1
=
0.125
t2
=
vrd
(
atoms
%
jri
(
jatom
))/
atoms
%
rmt
(
jatom
)
-
atoms
%
rmt
(
jatom
)
*
t1
rr
=
atoms
%
rmt
(
jatom
)
d
=
EXP
(
atoms
%
dx
(
jatom
))
ELSE
t2
=
vrd
(
atoms
%
jri
(
jatom
))/
(
atoms
%
jri
(
jatom
)
-
DIMENSION
%
msh
)
ENDIF
IF
(
atoms
%
jri
(
jatom
)
.LT.
DIMENSION
%
msh
)
THEN
DO
i
=
atoms
%
jri
(
jatom
)
+
1
,
DIMENSION
%
msh
#ifdef CPP_CORE
rr
=
d
*
rr
vrd
(
i
)
=
rr
*
(
t2
+
rr
*
t1
)
#else
vrd
(
i
)
=
vrd
(
atoms
%
jri
(
jatom
))
+
t2
*
(
i
-
atoms
%
jri
(
jatom
))
#endif
if
(
input
%
l_core_confpot
)
THEN
rr
=
d
*
rr
vrd
(
i
)
=
rr
*
(
t2
+
rr
*
t1
)
ELSE
vrd
(
i
)
=
vrd
(
atoms
%
jri
(
jatom
))
+
t2
*
(
i
-
atoms
%
jri
(
jatom
))
ENDIF
ENDDO
END
IF
...
...
global/types.F90
View file @
038fd4ba
...
...
@@ -600,6 +600,7 @@
REAL
::
zelec
CHARACTER
(
LEN
=
8
)
::
comment
(
10
)
TYPE
(
t_efield
)::
efield
LOGICAL
::
l_core_confpot
END
TYPE
type
t_sliceplot
...
...
init/inped.F90
View file @
038fd4ba
...
...
@@ -91,6 +91,7 @@
&
cell
,
sym
,
xcpot
,
noco
,
jij
,
oneD
,
hybrid
,
kpts
,&
&
noel
,
namex
,
relcor
,
a1
,
a2
,
a3
,
scale
)
input
%
l_core_confpot
=
.true.
!this is the former CPP_CORE switch!
!---> pk non-collinear
!---> read the angle information from nocoinf
noco
%
qss
(:)
=
0.0
...
...
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