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fleur
Commits
f02e2bab
Commit
f02e2bab
authored
Sep 13, 2019
by
Frank Freimuth
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Update wann_uHu.F
parent
d9cc7474
Changes
1
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35 additions
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33 deletions
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-33
wannier/uhu/wann_uHu.F
wannier/uhu/wann_uHu.F
+35
-33
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wannier/uhu/wann_uHu.F
View file @
f02e2bab
...
...
@@ -1042,19 +1042,19 @@ c if (mod(i_rec-1,isize).eq.irank) then
eig
(
nslibd
)
=
eigg
(
i
)
we
(
nslibd
)
=
we
(
i
)
if
(
l_noco
)
then
funbas
=
nv
(
1
)
+
nlotot
funbas
=
funbas
+
nv
(
2
)
+
nlotot
!
funbas = nv(1) + nlotot
!
funbas = funbas+nv(2) + nlotot
else
funbas
=
nv
(
jspin
)
+
nlotot
!
funbas = nv(jspin) + nlotot
endif
IF
(
zzMat
%
l_real
)
THEN
do
j
=
1
,
funbas
zMat
%
data_r
(
j
,
nslibd
)
=
zzMat
%
data_r
(
j
,
i
)
enddo
!
do j = 1,funbas
zMat
%
data_r
(
:,
nslibd
)
=
zzMat
%
data_r
(:
,
i
)
!
enddo
ELSE
do
j
=
1
,
funbas
zMat
%
data_c
(
j
,
nslibd
)
=
zzMat
%
data_c
(
j
,
i
)
enddo
!
do j = 1,funbas
zMat
%
data_c
(
:,
nslibd
)
=
zzMat
%
data_c
(:
,
i
)
!
enddo
END
IF
endif
enddo
...
...
@@ -1127,15 +1127,15 @@ c if (mod(i_rec-1,isize).eq.irank) then
eig_b
(
nslibd_b
)
=
eigg
(
i
)
we_b
(
nslibd_b
)
=
we_b
(
i
)
if
(
l_noco
)
then
funbas
=
nv_b
(
1
)
+
nlotot
funbas
=
funbas
+
nv_b
(
2
)
+
nlotot
!
funbas = nv_b(1) + nlotot
!
funbas = funbas+nv_b(2) + nlotot
else
funbas
=
nv_b
(
jspin
)
+
nlotot
!
funbas = nv_b(jspin) + nlotot
endif
IF
(
zzMat
%
l_real
)
THEN
do
j
=
1
,
funbas
zMat_b
%
data_r
(
j
,
nslibd_b
)
=
zzMat
%
data_r
(
j
,
i
)
enddo
!
do j = 1,funbas
zMat_b
%
data_r
(
:,
nslibd_b
)
=
zzMat
%
data_r
(:
,
i
)
!
enddo
ELSE
do
j
=
1
,
funbas
zMat_b
%
data_c
(
j
,
nslibd_b
)
=
zzMat
%
data_c
(
j
,
i
)
...
...
@@ -1258,19 +1258,19 @@ c***********************************************************
eig_b2
(
nslibd_b2
)
=
eigg
(
i
)
we_b2
(
nslibd_b2
)
=
we_b2
(
i
)
if
(
l_noco
)
then
funbas
=
nv_b2
(
1
)
+
nlotot
funbas
=
funbas
+
nv_b2
(
2
)
+
nlotot
!
funbas = nv_b2(1) + nlotot
!
funbas = funbas+nv_b2(2) + nlotot
else
funbas
=
nv_b2
(
jspin_b
)
+
nlotot
!
funbas = nv_b2(jspin_b) + nlotot
endif
IF
(
zzMat
%
l_real
)
THEN
do
j
=
1
,
funbas
zMat_b2
%
data_r
(
j
,
nslibd_b2
)
=
zzMat
%
data_r
(
j
,
i
)
enddo
!
do j = 1,funbas
zMat_b2
%
data_r
(
:,
nslibd_b2
)
=
zzMat
%
data_r
(:
,
i
)
!
enddo
ELSE
do
j
=
1
,
funbas
zMat_b2
%
data_c
(
j
,
nslibd_b2
)
=
zzMat
%
data_c
(
j
,
i
)
enddo
!
do j = 1,funbas
zMat_b2
%
data_c
(
:,
nslibd_b2
)
=
zzMat
%
data_c
(:
,
i
)
!
enddo
END
IF
endif
enddo
...
...
@@ -1422,15 +1422,17 @@ c endif
if
(
.not.
l_skip_int
)
then
call
cpu_time
(
t0
)
call
wann_uHu_int
(
cmplx
(
1.
,
0.
),
nvd
,
k1d
,
k2d
,
k3d
,
n3d
,
>
nv_b
(
jspin
),
nv_b2
(
jspin_b
),
nbnd
,
neigd
,
>
nslibd_b
,
nslibd_b2
,
nbasfcn
,
addnoco
,
addnoco2
,
>
k1_b
(:,
jspin
),
k2_b
(:,
jspin
),
k3_b
(:,
jspin
),
>
gb
(:,
ikpt_b
,
ikpt
),
>
k1_b2
(:,
jspin_b
),
k2_b2
(:,
jspin_b
),
k3_b2
(:,
jspin_b
),
>
gb
(:,
ikpt_b2
,
ikpt
),
>
bkpt
,
bbmat
,
vpw
(:,
jspin3
),
zMat_b
,
zMat_b2
,
rgphs
,
>
ustep
,
ig
,
jspin
.eq.
jspin_b
,
sign2
,
>
uHu
(:,:,
ikpt_b2
,
ikpt_b
,
i_rec
))
>
nv_b
(
jspin
),
nv_b2
(
jspin_b
),
nbnd
,
neigd
,
>
nslibd_b
,
nslibd_b2
,
nbasfcn
,
addnoco
,
addnoco2
,
! > k1_b(:,jspin), k2_b(:,jspin), k3_b(:,jspin),
>
lapw_b
%
k1
(:,
jspin
),
lapw_b
%
k2
(:,
jspin
),
lapw_b
%
k1
(:,
jspin
),
>
gb
(:,
ikpt_b
,
ikpt
),
! > k1_b2(:,jspin_b),k2_b2(:,jspin_b),k3_b2(:,jspin_b),
>
lapw_b2
%
k1
(:,
jspin
),
lapw_b2
%
k2
(:,
jspin
),
lapw_b2
%
k1
(:,
jspin
),
>
gb
(:,
ikpt_b2
,
ikpt
),
>
bkpt
,
bbmat
,
vpw
(:,
jspin3
),
zMat_b
,
zMat_b2
,
rgphs
,
>
ustep
,
ig
,
jspin
.eq.
jspin_b
,
sign2
,
>
uHu
(:,:,
ikpt_b2
,
ikpt_b
,
i_rec
))
call
cpu_time
(
t1
)
t_int
=
t_int
+
t1
-
t0
endif
...
...
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