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fleur
fleur
Commits
f372a0af
Commit
f372a0af
authored
Jun 27, 2018
by
S.Rost
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Plain Diff
error corrected with wrong declaration of logical
parent
4690d634
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1
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14 additions
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13 deletions
+14
-13
init/unfoldBandKPTS.f90
init/unfoldBandKPTS.f90
+14
-13
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init/unfoldBandKPTS.f90
View file @
f372a0af
...
...
@@ -75,37 +75,38 @@ CONTAINS
list
(
1
,
i
)
=
pc_kpoint_c
(
1
)
list
(
2
,
i
)
=
pc_kpoint_c
(
2
)
list
(
3
,
i
)
=
pc_kpoint_c
(
3
)
representation_found
=
'F'
DO
m1
=
-
banddos
%
s_cell_x
,
banddos
%
s_cell_x
representation_found
=
.false.
m_loop
:
DO
m1
=
-
banddos
%
s_cell_x
,
banddos
%
s_cell_x
DO
m2
=
-
banddos
%
s_cell_y
,
banddos
%
s_cell_y
DO
m3
=
-
banddos
%
s_cell_z
,
banddos
%
s_cell_z
pc_kpoint_c
(
1
)
=
list
(
1
,
i
)
-
m1
*
cell
%
bmat
(
1
,
1
)
-
m2
*
cell
%
bmat
(
1
,
2
)
-
m3
*
cell
%
bmat
(
1
,
3
)
pc_kpoint_c
(
2
)
=
list
(
2
,
i
)
-
m1
*
cell
%
bmat
(
2
,
1
)
-
m2
*
cell
%
bmat
(
2
,
2
)
-
m3
*
cell
%
bmat
(
2
,
3
)
pc_kpoint_c
(
3
)
=
list
(
3
,
i
)
-
m1
*
cell
%
bmat
(
3
,
1
)
-
m2
*
cell
%
bmat
(
3
,
2
)
-
m3
*
cell
%
bmat
(
3
,
3
)
IF
((
dot_product
(
pc_kpoint_c
(:),
cell
%
bmat
(:,
1
))
>=
0
)
.AND.
(
dot_product
(
pc_kpoint_c
(:),
cell
%
bmat
(:,
1
))
<
=
1
)
&
&
.AND.
(
dot_product
(
pc_kpoint_c
(:),
cell
%
bmat
(:,
2
))
>=
0
)
.AND.
(
dot_product
(
pc_kpoint_c
(:),
cell
%
bmat
(:,
2
))
<
=
1
)
&
&
.AND.
(
dot_product
(
pc_kpoint_c
(:),
cell
%
bmat
(:,
3
))
>=
0
)
.AND.
(
dot_product
(
pc_kpoint_c
(:),
cell
%
bmat
(:,
3
))
<
=
1
))
THEN
IF
((
dot_product
(
pc_kpoint_c
(:),
cell
%
bmat
(:,
1
))
>=
0
)
.AND.
(
dot_product
(
pc_kpoint_c
(:),
cell
%
bmat
(:,
1
))
<
dot_product
(
cell
%
bmat
(:,
1
),
cell
%
bmat
(:,
1
))
)
&
&
.AND.
(
dot_product
(
pc_kpoint_c
(:),
cell
%
bmat
(:,
2
))
>=
0
)
.AND.
(
dot_product
(
pc_kpoint_c
(:),
cell
%
bmat
(:,
2
))
<
dot_product
(
cell
%
bmat
(:,
2
),
cell
%
bmat
(:,
2
))
)
&
&
.AND.
(
dot_product
(
pc_kpoint_c
(:),
cell
%
bmat
(:,
3
))
>=
0
)
.AND.
(
dot_product
(
pc_kpoint_c
(:),
cell
%
bmat
(:,
3
))
<
dot_product
(
cell
%
bmat
(:,
3
),
cell
%
bmat
(:,
3
))
))
THEN
list
(
4
,
i
)
=
pc_kpoint_c
(
1
)
list
(
5
,
i
)
=
pc_kpoint_c
(
2
)
list
(
6
,
i
)
=
pc_kpoint_c
(
3
)
list
(
7
,
i
)
=-
m1
list
(
8
,
i
)
=-
m2
list
(
9
,
i
)
=-
m3
representation_found
=
'T'
write
(
*
,
'(a,f15.8,f15.8,f15.8,6l,3i)'
)
'representation found for the following kpoint:'
,
list
(
1
,
i
),
list
(
2
,
i
),
list
(
3
,
i
),(
dot_product
(
pc_kpoint_c
(:),&
&
cell
%
bmat
(:,
1
))
>=
0
),(
dot_product
(
pc_kpoint_c
(:),
cell
%
bmat
(:,
1
))
<=
dot_product
(
cell
%
bmat
(:,
1
),
cell
%
bmat
(:,
1
))
)
&
&
,
(
dot_product
(
pc_kpoint_c
(:),
cell
%
bmat
(:,
2
))
>=
0
),(
dot_product
(
pc_kpoint_c
(:),
cell
%
bmat
(:,
2
))
<=
dot_product
(
cell
%
bmat
(:,
2
),
cell
%
bmat
(:,
2
)))
&
&
,(
dot_product
(
pc_kpoint_c
(:),
cell
%
bmat
(:,
3
))
>=
0
),(
dot_product
(
pc_kpoint_c
(:),
cell
%
bmat
(:,
3
))
<=
dot_product
(
cell
%
bmat
(:,
3
),
cell
%
bmat
(:,
3
))),
-
m1
,
-
m2
,
-
m3
representation_found
=
.true.
END
IF
IF
(
representation_found
)
EXIT
IF
(
representation_found
)
EXIT
m_loop
END
DO
IF
(
representation_found
)
EXIT
END
DO
IF
(
representation_found
)
EXIT
END
DO
IF
(
representation_found
==
'F'
)
THEN
END
DO
m_loop
IF
(
.not.
representation_found
)
THEN
write
(
*
,
'(a,f15.8,f15.8,f15.8)'
)
'No representation found for the following kpoint:'
,
list
(
1
,
i
),
list
(
2
,
i
),
list
(
3
,
i
)
END
IF
END
IF
END
DO
write
(
90
,
'(9f15.8)'
)
list
CALL
juDFT_error
(
'Not yet implemented'
,
calledby
=
'find_supercell_kpts'
)
END
SUBROUTINE
find_supercell_kpts
END
MODULE
m_unfold_band_kpts
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