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fleur
fleur
Commits
5066aaff
Commit
5066aaff
authored
Jan 05, 2020
by
Matthias Redies
1
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init_hybinp is never called (formerly init_hybrid)
parent
5f7cc66f
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main/fleur_init.F90
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main/fleur_init.F90
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5066aaff
...
...
@@ -213,48 +213,6 @@ CONTAINS
!new check mode will only run the init-part of FLEUR
IF
(
judft_was_argument
(
"-check"
))
CALL
judft_end
(
"Check-mode done"
,
mpi
%
irank
)
CONTAINS
SUBROUTINE
init_hybinp
()
IF
(
xcpot
%
is_hybrid
()
.OR.
input
%
l_rdmft
)
THEN
IF
(
input
%
film
.OR.
oneD
%
odi
%
d1
)
THEN
CALL
juDFT_error
(
"2D film and 1D calculations not implemented for HF/EXX/PBE0/HSE"
,
&
calledby
=
"fleur"
,
hint
=
"Use a supercell or a different functional"
)
END
IF
! IF( ANY( atoms%l_geo ) )&
! & CALL juDFT_error("Forces not implemented for HF/PBE0/HSE ",&
! & calledby ="fleur")
!calculate whole Brilloun zone
!CALL gen_bz(kpts,sym)
CALL
gen_map
(
atoms
,
sym
,
oneD
,
hybinp
)
! calculate d_wgn
ALLOCATE
(
hybinp
%
d_wgn2
(
-
atoms
%
lmaxd
:
atoms
%
lmaxd
,
-
atoms
%
lmaxd
:
atoms
%
lmaxd
,
0
:
atoms
%
lmaxd
,
sym
%
nsym
))
CALL
d_wigner
(
sym
%
nop
,
sym
%
mrot
,
cell
%
bmat
,
atoms
%
lmaxd
,
hybinp
%
d_wgn2
(:,:,
1
:,:
sym
%
nop
))
hybinp
%
d_wgn2
(:,:,
0
,:)
=
1
DO
isym
=
sym
%
nop
+1
,
sym
%
nsym
iisym
=
isym
-
sym
%
nop
DO
l
=
0
,
atoms
%
lmaxd
DO
m2
=
-
l
,
l
DO
m1
=
-
l
,
-1
cdum
=
hybinp
%
d_wgn2
(
m1
,
m2
,
l
,
iisym
)
hybinp
%
d_wgn2
(
m1
,
m2
,
l
,
isym
)
=
hybinp
%
d_wgn2
(
-
m1
,
m2
,
l
,
iisym
)
*
(
-1
)
**
m1
hybinp
%
d_wgn2
(
-
m1
,
m2
,
l
,
isym
)
=
cdum
*
(
-1
)
**
m1
END
DO
hybinp
%
d_wgn2
(
0
,
m2
,
l
,
isym
)
=
hybinp
%
d_wgn2
(
0
,
m2
,
l
,
iisym
)
END
DO
END
DO
END
DO
ELSE
hybinp
%
l_calhf
=
.FALSE.
ALLOCATE
(
hybinp
%
map
(
0
,
0
),
hybinp
%
tvec
(
0
,
0
,
0
),
hybinp
%
d_wgn2
(
0
,
0
,
0
,
0
))
IF
(
input
%
l_rdmft
)
THEN
hybinp
%
l_calhf
=
.FALSE.
END
IF
ENDIF
END
SUBROUTINE
init_hybinp
SUBROUTINE
init_wannier
()
! Initializations for Wannier functions (start)
IF
(
mpi
%
irank
.EQ.
0
)
THEN
...
...
Matthias Redies
@redies
mentioned in issue
#350 (closed)
·
Jan 05, 2020
mentioned in issue
#350 (closed)
mentioned in issue #350
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