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fleur
fleur
Commits
c8c2eb16
Commit
c8c2eb16
authored
Oct 02, 2019
by
Matthias Redies
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drop k's and stops from hf_setup
parent
ea6b113c
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10 deletions
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hybrid/hf_setup.F90
hybrid/hf_setup.F90
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hybrid/hf_setup.F90
View file @
c8c2eb16
...
...
@@ -52,7 +52,6 @@ CONTAINS
REAL
,
ALLOCATABLE
::
basprod
(:)
INTEGER
::
degenerat
(
DIMENSION
%
neigd2
+
1
,
kpts
%
nkpt
)
LOGICAL
::
skip_kpt
(
kpts
%
nkpt
)
INTEGER
::
g
(
3
)
skip_kpt
=
.FALSE.
...
...
@@ -61,11 +60,11 @@ CONTAINS
CALL
timestart
(
"gen_bz and gen_wavf"
)
ALLOCATE
(
zmat
(
kpts
%
nkptf
),
stat
=
ok
)
IF
(
ok
/
=
0
)
STOP
'eigen_hf: failure allocation z_c'
IF
(
ok
/
=
0
)
call
judft_error
(
'eigen_hf: failure allocation z_c'
)
ALLOCATE
(
eig_irr
(
DIMENSION
%
neigd2
,
kpts
%
nkpt
),
stat
=
ok
)
IF
(
ok
/
=
0
)
STOP
'eigen_hf: failure allocation eig_irr'
IF
(
ok
/
=
0
)
call
judft_error
(
'eigen_hf: failure allocation eig_irr'
)
ALLOCATE
(
hybdat
%
kveclo_eig
(
atoms
%
nlotot
,
kpts
%
nkpt
),
stat
=
ok
)
IF
(
ok
/
=
0
)
STOP
'eigen_hf: failure allocation hybdat%kveclo_eig'
IF
(
ok
/
=
0
)
call
judft_error
(
'eigen_hf: failure allocation hybdat%kveclo_eig'
)
eig_irr
=
0
hybdat
%
kveclo_eig
=
0
...
...
@@ -175,22 +174,21 @@ CONTAINS
ALLOCATE
(
hybdat
%
pntgpt
(
-
hybdat
%
pntgptd
(
1
):
hybdat
%
pntgptd
(
1
),
-
hybdat
%
pntgptd
(
2
):
hybdat
%
pntgptd
(
2
),
&
-
hybdat
%
pntgptd
(
3
):
hybdat
%
pntgptd
(
3
),
kpts
%
nkptf
),
stat
=
ok
)
IF
(
ok
/
=
0
)
STOP
'eigen_hf: failure allocation pntgpt'
IF
(
ok
/
=
0
)
call
judft_error
(
'eigen_hf: failure allocation pntgpt'
)
hybdat
%
pntgpt
=
0
DO
nk
=
1
,
kpts
%
nkptf
CALL
lapw
%
init
(
input
,
noco
,
kpts
,
atoms
,
sym
,
nk
,
cell
,
sym
%
zrfs
)
DO
i
=
1
,
lapw
%
nv
(
jsp
)
g
=
(/
lapw
%
k1
(
i
,
jsp
),
lapw
%
k2
(
i
,
jsp
),
lapw
%
k3
(
i
,
jsp
)/)
hybdat
%
pntgpt
(
g
(
1
),
g
(
2
),
g
(
3
),
nk
)
=
i
hybdat
%
pntgpt
(
lapw
%
gvec
(
1
,
i
,
jsp
),
lapw
%
gvec
(
2
,
i
,
jsp
),
lapw
%
gvec
(
3
,
i
,
jsp
),
nk
)
=
i
END
DO
END
DO
ALLOCATE
(
basprod
(
atoms
%
jmtd
),
stat
=
ok
)
IF
(
ok
/
=
0
)
STOP
'eigen_hf: failure allocation basprod'
IF
(
ok
/
=
0
)
call
judft_error
(
'eigen_hf: failure allocation basprod'
)
ALLOCATE
(
hybdat
%
prodm
(
hybrid
%
maxindxm1
,
hybrid
%
maxindxp1
,
0
:
hybrid
%
maxlcutm1
,
atoms
%
ntype
),
stat
=
ok
)
IF
(
ok
/
=
0
)
STOP
'eigen_hf: failure allocation hybdat%prodm'
IF
(
ok
/
=
0
)
call
judft_error
(
'eigen_hf: failure allocation hybdat%prodm'
)
ALLOCATE
(
hybdat
%
prod
(
hybrid
%
maxindxp1
,
0
:
hybrid
%
maxlcutm1
,
atoms
%
ntype
),
stat
=
ok
)
IF
(
ok
/
=
0
)
STOP
'eigen_hf: failure allocation hybdat%prod'
IF
(
ok
/
=
0
)
call
judft_error
(
'eigen_hf: failure allocation hybdat%prod'
)
basprod
=
0
;
hybdat
%
prodm
=
0
;
hybdat
%
prod
%
l1
=
0
;
hybdat
%
prod
%
l2
=
0
hybdat
%
prod
%
n1
=
0
;
hybdat
%
prod
%
n2
=
0
ALLOCATE
(
hybdat
%
nindxp1
(
0
:
hybrid
%
maxlcutm1
,
atoms
%
ntype
))
...
...
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