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fleur
fleur
Commits
73474bef
Commit
73474bef
authored
Jul 30, 2018
by
S.Rost
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unfolding bands corrected forlding back into first BZ
parent
e1f9ac53
Changes
1
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1 changed file
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27 additions
and
5 deletions
+27
-5
init/unfoldBandKPTS.f90
init/unfoldBandKPTS.f90
+27
-5
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init/unfoldBandKPTS.f90
View file @
73474bef
...
...
@@ -87,9 +87,11 @@ CONTAINS
REAL
::
pc_kpoint_c
(
3
)
!primitive cell kpoint cartesian
REAL
::
sc_kpoint_c
(
3
)
!super cell kpoint cartesian
REAL
::
eps
(
3
)
REAL
::
eps_r
LOGICAL
::
representation_found
eps
=
1.0e-10
eps_r
=
0.000000001
CALL
inv3
(
cell
%
bmat
,
rez_inv_to_internal
,
rez_inv_det
)
write
(
1088
,
*
)
p_kpts
%
specialPoints
...
...
@@ -101,6 +103,7 @@ CONTAINS
list
(
1
,
i
)
=
pc_kpoint_c
(
1
)
list
(
2
,
i
)
=
pc_kpoint_c
(
2
)
list
(
3
,
i
)
=
pc_kpoint_c
(
3
)
!!!!------- finding kpts in primitive rez. unit cell -----
! 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
...
...
@@ -127,13 +130,32 @@ CONTAINS
! 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
kpts
%
bk
(:,
i
)
=
matmul
(
rez_inv_to_internal
,
pc_kpoint_c
)
!----------------------- method internal coordintes --------------------
sc_kpoint_i
(:)
=
matmul
(
rez_inv_to_internal
,
pc_kpoint_c
)
pc_kpoint_i
(:)
=
p_kpts
%
bk
(
1
:
3
,
i
)
sc_kpoint_i
(:)
=
sc_kpoint_i
(:)
+
0.5
m1
=
FLOOR
(
sc_kpoint_i
(
1
))
m2
=
FLOOR
(
sc_kpoint_i
(
2
))
m3
=
FLOOR
(
sc_kpoint_i
(
3
))
sc_kpoint_i
(
1
)
=
sc_kpoint_i
(
1
)
-
m1
sc_kpoint_i
(
2
)
=
sc_kpoint_i
(
2
)
-
m2
sc_kpoint_i
(
3
)
=
sc_kpoint_i
(
3
)
-
m3
sc_kpoint_i
(:)
=
sc_kpoint_i
(:)
-
0.5
list
(
4
,
i
)
=
sc_kpoint_i
(
1
)
list
(
5
,
i
)
=
sc_kpoint_i
(
2
)
list
(
6
,
i
)
=
sc_kpoint_i
(
3
)
list
(
7
,
i
)
=
m1
list
(
8
,
i
)
=
m2
list
(
9
,
i
)
=
m3
!this whole block is to move kpoints into first BZ within -0.5 to 0.5
! kpts%bk(:,i)=matmul(rez_inv_to_internal,pc_kpoint_c)
kpts
%
bk
(:,
i
)
=
list
(
4
:
6
,
i
)
END
DO
write
(
91
,
'(3f15.8)'
)
kpts
%
bk
write
(
92
,
*
)
kpts
%
wtkpt
ALLOCATE
(
kpts
%
sc_list
(
9
,
p_kpts
%
nkpt
))
kpts
%
sc_list
=
list
!
write(90,'(9f15.8)') kpts%sc_list
write
(
90
,
'(9f15.8)'
)
kpts
%
sc_list
END
SUBROUTINE
find_supercell_kpts
SUBROUTINE
calculate_plot_w_n
(
banddos
,
cell
,
kpts
,
smat_unfold
,
zMat
,
lapw
,
i_kpt
,
jsp
,
eig
,
results
,
input
,
atoms
)
...
...
@@ -218,9 +240,9 @@ CONTAINS
w_n_c_sum
(
i
)
=
w_n_c_sum
(
i
)
+
CONJG
(
zMat
%
data_c
(
j
,
i
))
*
zMat
%
data_c
(
j
,
i
)
! write(*,*) 'zMat is complex'
END
IF
IF
((
modulo
(
lapw
%
gvec
(
1
,
j
,
jsp
),
banddos
%
s_cell_x
)
==
0
)
.AND.
&
&(
modulo
(
lapw
%
gvec
(
2
,
j
,
jsp
),
banddos
%
s_cell_y
)
==
0
)
.AND.
&
&(
modulo
(
lapw
%
gvec
(
3
,
j
,
jsp
),
banddos
%
s_cell_z
)
==
0
))
THEN
IF
((
modulo
(
lapw
%
gvec
(
1
,
j
,
jsp
)
+
NINT
(
kpts
%
sc_list
(
7
,
i_kpt
))
,
banddos
%
s_cell_x
)
==
0
)
.AND.
&
&(
modulo
(
lapw
%
gvec
(
2
,
j
,
jsp
)
+
NINT
(
kpts
%
sc_list
(
8
,
i_kpt
))
,
banddos
%
s_cell_y
)
==
0
)
.AND.
&
&(
modulo
(
lapw
%
gvec
(
3
,
j
,
jsp
)
+
NINT
(
kpts
%
sc_list
(
9
,
i_kpt
))
,
banddos
%
s_cell_z
)
==
0
))
THEN
IF
(
zmat
%
l_real
)
THEN
w_n
(
i
)
=
w_n
(
i
)
+
zMat
%
data_r
(
j
,
i
)
*
zMat
%
data_r
(
j
,
i
)
! write(*,*) 'zMat is real'
...
...
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