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43beef12
Commit
43beef12
authored
Sep 22, 2016
by
Daniel Wortmann
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Changed defaults for atomic core configuration
parent
9cdafff0
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1
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inpgen/atom_input.f
inpgen/atom_input.f
+73
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inpgen/atom_input.f
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43beef12
...
...
@@ -836,7 +836,7 @@ c in s and p states equal occupation of up and down states
SUBROUTINE
atom_defaults
(
>
n
,
ntype
,
nlod
,
z
,
neq
,
X
ncst2
,
nel
,
nlo
,
llo
)
USE
m_juDFT
IMPLICIT
NONE
INTEGER
,
INTENT
(
IN
)
::
n
,
ntype
,
nlod
,
z
...
...
@@ -845,57 +845,88 @@ c in s and p states equal occupation of up and down states
INTEGER
,
INTENT
(
INOUT
)
::
nlo
(
ntype
),
llo
(
nlod
,
ntype
)
INTEGER
locore
,
i
INTEGER
ncst1
(
0
:
103
),
nce
(
0
:
24
),
nval
(
0
:
3
)
INTEGER
locore
,
lo
INTEGER
ncst1
(
0
:
103
),
nce
(
0
:
24
)
!
! electrons associated with a given number of core-levels
!
nce
=
-1
;
nce
(
0
)
=
0
;
nce
(
1
)
=
2
;
nce
(
2
)
=
4
;
nce
(
4
)
=
10
;
nce
(
5
)
=
12
;
nce
(
7
)
=
18
;
nce
(
8
)
=
20
;
nce
(
9
)
=
28
;
nce
(
12
)
=
36
;
nce
(
14
)
=
46
;
nce
(
17
)
=
54
nce
(
19
)
=
68
;
nce
(
21
)
=
78
;
nce
(
24
)
=
86
!
! number of core levels for each element; the INT(ncst1/100) number
! provides information about possible local orbitals: 1...(s,p)-LO
! 2...p-LO and 3...d-LO
! provides information about possible local orbitals:
! 0 no LO
! 1 s-LO
! 2 p-LO
! 4 d-LO
! 8 f-LO
! Sums are allowed, i.e. 3 (s,p)-LO
!
ncst1
=
(/
0
,
0
,
0
,
! Va,H,He
!Defaults
ncst1
=
(/
0
,
0
,
0
,
! Va,H,He
+
01
,
01
,
1
,
1
,
1
,
1
,
1
,
1
,
! Li - Ne
+
104
,
104
,
4
,
4
,
4
,
4
,
4
,
4
,
! Na - Ar
+
307
,
307
,
307
,
307
,
307
,
307
,
307
,
307
,
207
,
207
,
7
,
409
,
409
,
409
,
409
,
409
,
+
409
,
9
,
! K - Kr
+
312
,
312
,
312
,
312
,
312
,
312
,
312
,
212
,
212
,
212
,
312
,
414
,
414
,
414
,
414
,
414
,
+
414
,
414
,
! Rb - Xe
+
317
,
317
,
217
,
217
,
217
,
217
,
217
,
217
,
217
,
217
,
217
,
17
,
17
,
17
,
17
,
17
,
17
,
! Cs - Lu
+
1119
,
1119
,
319
,
319
,
219
,
219
,
219
,
219
,
619
,
421
,
421
,
421
,
421
,
421
,
421
,
! Hf - Rn
+
324
,
324
,
224
,
224
,
224
,
24
,
24
,
24
,
24
,
24
,
24
,
24
,
24
,
24
,
24
,
24
,
24
/)
! Fr - Lw
if
(
judft_was_argument
(
"-fast_defaults"
))
&
+
ncst1
=
(/
0
,
0
,
0
,
! Va,H,He
+
01
,
01
,
1
,
1
,
1
,
1
,
1
,
1
,
! Li - Ne
+
04
,
04
,
4
,
4
,
4
,
4
,
4
,
4
,
! Na - Ar
+
107
,
107
,
207
,
207
,
7
,
7
,
7
,
7
,
7
,
7
,
7
,
7
,
309
,
9
,
9
,
9
,
9
,
9
,
! K - Kr
+
112
,
112
,
212
,
212
,
12
,
12
,
12
,
12
,
12
,
12
,
12
,
12
,
314
,
14
,
14
,
14
,
14
,
14
,
! Rb - Xe
+
117
,
117
,
217
,
217
,
17
,
17
,
17
,
17
,
17
,
17
,
17
,
17
,
17
,
17
,
17
,
17
,
17
,
! Cs - Lu
+
219
,
19
,
19
,
19
,
19
,
19
,
19
,
19
,
19
,
321
,
21
,
21
,
21
,
21
,
21
,
! Hf - Rn
+
124
,
124
,
224
,
224
,
224
,
24
,
24
,
24
,
24
,
24
,
24
,
24
,
24
,
24
,
24
,
24
,
24
/)
! Fr - Lw
!
! electrons associated with a given number of core-levels
!
nce
(
0
)
=
0
;
nce
(
1
)
=
2
;
nce
(
4
)
=
10
;
nce
(
7
)
=
18
nce
(
9
)
=
28
;
nce
(
12
)
=
36
;
nce
(
14
)
=
46
;
nce
(
17
)
=
54
nce
(
19
)
=
68
;
nce
(
21
)
=
78
;
nce
(
24
)
=
86
+
307
,
307
,
207
,
207
,
7
,
7
,
7
,
7
,
7
,
7
,
7
,
7
,
409
,
9
,
9
,
9
,
9
,
9
,
! K - Kr
+
312
,
312
,
212
,
212
,
12
,
12
,
12
,
12
,
12
,
12
,
12
,
12
,
414
,
14
,
14
,
14
,
14
,
14
,
! Rb - Xe
+
317
,
317
,
217
,
217
,
17
,
17
,
17
,
17
,
17
,
17
,
17
,
17
,
17
,
17
,
17
,
17
,
17
,
! Cs - Lu
+
219
,
19
,
19
,
19
,
19
,
19
,
19
,
19
,
19
,
421
,
21
,
21
,
21
,
21
,
21
,
! Hf - Rn
+
324
,
324
,
224
,
224
,
224
,
24
,
24
,
24
,
24
,
24
,
24
,
24
,
24
,
24
,
24
,
24
,
24
/)
! Fr - Lw
!
!--> determine core levels
!
ncst2
=
ncst1
(
z
)
IF
(
ncst2
.GT.
300
)
THEN
! should add d-LO
ncst2
=
ncst2
-
300
;
locore
=
10
nlo
(
n
)
=
1
;
llo
(
1
,
n
)
=
2
ELSEIF
(
ncst2
.GT.
200
)
THEN
! should add p-LO
ncst2
=
ncst2
-
200
;
locore
=
6
nlo
(
n
)
=
1
;
llo
(
1
,
n
)
=
1
ELSEIF
(
ncst2
.GT.
100
)
THEN
! should add (s,p)-LO
ncst2
=
ncst2
-
100
;
locore
=
8
nlo
(
n
)
=
2
;
llo
(
1
,
n
)
=
0
;
llo
(
2
,
n
)
=
1
ELSE
nlo
(
n
)
=
0
;
locore
=
0
ncst2
=
mod
(
ncst1
(
z
),
100
)
lo
=
int
(
ncst1
(
z
)/
100
)
nel
=
nel
+
(
z
-
nce
(
ncst2
))
*
neq
(
n
)
nlo
(
n
)
=
0
;
locore
=
0
IF
(
btest
(
lo
,
0
))
THEN
!s-lo
locore
=
locore
+2
ncst2
=
ncst2
-1
nlo
(
n
)
=
nlo
(
n
)
+1
nlo
(
nlo
(
n
),
n
)
=
0
ENDIF
nel
=
nel
+
(
z
-
nce
(
ncst2
)
+
locore
)
*
neq
(
n
)
IF
((
locore
==
6
)
.OR.
(
locore
==
10
))
ncst2
=
ncst2
-
2
IF
(
locore
==
8
)
ncst2
=
ncst2
-
3
! WRITE (6,9070) z,ncst2
!9070 FORMAT (i3,3i5)
! WRITE (6,9090) neq(n),.false.,nlo(n),(llo(i,n),i=1,nlo(n))
!9090 FORMAT (i2,',force =',l1,',nlo=',i2,',llo=',20i2)
!
!--> determine valence states
!
IF
(
btest
(
lo
,
1
))
THEN
!p-lo
locore
=
locore
+6
ncst2
=
ncst2
-2
nlo
(
n
)
=
nlo
(
n
)
+1
nlo
(
nlo
(
n
),
n
)
=
1
ENDIF
IF
(
btest
(
lo
,
2
))
THEN
!d-lo
locore
=
locore
+10
ncst2
=
ncst2
-2
nlo
(
n
)
=
nlo
(
n
)
+1
nlo
(
nlo
(
n
),
n
)
=
2
ENDIF
IF
(
btest
(
lo
,
3
))
THEN
!f-lo
locore
=
locore
+14
ncst2
=
ncst2
-2
nlo
(
n
)
=
nlo
(
n
)
+1
nlo
(
nlo
(
n
),
n
)
=
3
ENDIF
nel
=
nel
+
locore
*
neq
(
n
)
END
SUBROUTINE
atom_defaults
END
MODULE
m_atominput
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