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fleur
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Commits
4dbf152a
Commit
4dbf152a
authored
Mar 29, 2018
by
Gregor Michalicek
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Use usdus%init in cdnval
+ bugfix for last commit
parent
5cd55df2
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-12
cdn/cdnval.F90
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cdn/cdnval.F90
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4dbf152a
...
...
@@ -58,7 +58,6 @@ CONTAINS
USE
m_eparas
! energy parameters and partial charges
USE
m_qal21
! off-diagonal part of partial charges
USE
m_abcof
USE
m_topulay
USE
m_nmat
! calculate density matrix for LDA + U
USE
m_vacden
USE
m_nstm3
...
...
@@ -230,18 +229,8 @@ CONTAINS
!
ALLOCATE
(
f
(
atoms
%
jmtd
,
2
,
0
:
atoms
%
lmaxd
,
jsp_start
:
jsp_end
)
)
! Deallocation before mpi_col_den
ALLOCATE
(
g
(
atoms
%
jmtd
,
2
,
0
:
atoms
%
lmaxd
,
jsp_start
:
jsp_end
)
)
ALLOCATE
(
usdus
%
us
(
0
:
atoms
%
lmaxd
,
atoms
%
ntype
,
jsp_start
:
jsp_end
)
)
ALLOCATE
(
usdus
%
uds
(
0
:
atoms
%
lmaxd
,
atoms
%
ntype
,
jsp_start
:
jsp_end
)
)
ALLOCATE
(
usdus
%
dus
(
0
:
atoms
%
lmaxd
,
atoms
%
ntype
,
jsp_start
:
jsp_end
)
)
ALLOCATE
(
usdus
%
duds
(
0
:
atoms
%
lmaxd
,
atoms
%
ntype
,
jsp_start
:
jsp_end
)
)
ALLOCATE
(
usdus
%
ddn
(
0
:
atoms
%
lmaxd
,
atoms
%
ntype
,
jsp_start
:
jsp_end
)
)
ALLOCATE
(
jsym
(
dimension
%
neigd
),
ksym
(
dimension
%
neigd
)
)
ALLOCATE
(
gvac1d
(
dimension
%
nv2d
),
gvac2d
(
dimension
%
nv2d
)
)
ALLOCATE
(
usdus
%
ulos
(
atoms
%
nlod
,
atoms
%
ntype
,
jsp_start
:
jsp_end
)
)
ALLOCATE
(
usdus
%
dulos
(
atoms
%
nlod
,
atoms
%
ntype
,
jsp_start
:
jsp_end
)
)
ALLOCATE
(
usdus
%
uulon
(
atoms
%
nlod
,
atoms
%
ntype
,
jsp_start
:
jsp_end
)
)
ALLOCATE
(
usdus
%
dulon
(
atoms
%
nlod
,
atoms
%
ntype
,
jsp_start
:
jsp_end
)
)
ALLOCATE
(
usdus
%
uloulopn
(
atoms
%
nlod
,
atoms
%
nlod
,
atoms
%
ntype
,
jsp_start
:
jsp_end
)
)
ALLOCATE
(
uu
(
0
:
atoms
%
lmaxd
,
atoms
%
ntype
,
jsp_start
:
jsp_end
)
)
ALLOCATE
(
dd
(
0
:
atoms
%
lmaxd
,
atoms
%
ntype
,
jsp_start
:
jsp_end
)
)
ALLOCATE
(
du
(
0
:
atoms
%
lmaxd
,
atoms
%
ntype
,
jsp_start
:
jsp_end
)
)
...
...
@@ -260,6 +249,9 @@ CONTAINS
!
! --> Initializations
!
CALL
usdus
%
init
(
atoms
,
jsp_end
)
uu
(:,:,:)
=
0.0
;
dd
(:,:,:)
=
0.0
;
du
(:,:,:)
=
0.0
IF
(
noco
%
l_mperp
)
THEN
mt21
(:,:)
%
uu
=
czero
;
mt21
(:,:)
%
ud
=
czero
...
...
@@ -863,7 +855,7 @@ CONTAINS
END
IF
END
IF
! --> end "IF ((mod(i_rec-1,mpi%isize).EQ.mpi%irank).OR.l_evp) THEN"
END
DO
!---> end of k-point loop
DEALLOCATE
(
we
,
f
,
g
,
usdus
%
us
,
usdus
%
dus
,
usdus
%
duds
,
usdus
%
uds
,
usdus
%
ddn
)
DEALLOCATE
(
we
,
f
,
g
)
!+t3e
#ifdef CPP_MPI
CALL
timestart
(
"cdnval: mpi_col_den"
)
...
...
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