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fleur
fleur
Commits
74cf9fcc
Commit
74cf9fcc
authored
Apr 25, 2018
by
Gregor Michalicek
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Move some code from cdn/cdnval.F90 to cdn/vacden.F90
parent
141d696a
Changes
2
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2 changed files
with
14 additions
and
20 deletions
+14
-20
cdn/cdnval.F90
cdn/cdnval.F90
+3
-19
cdn/vacden.F90
cdn/vacden.F90
+11
-1
No files found.
cdn/cdnval.F90
View file @
74cf9fcc
...
...
@@ -261,7 +261,7 @@ CONTAINS
!---> valence density in the vacuum region
IF
(
input
%
film
)
THEN
IF
(
.NOT.
((
jspin
.EQ.
2
)
.AND.
noco
%
l_noco
))
THEN
CALL
vacden
(
vacuum
,
dimension
,
stars
,
oneD
,
kpts
,
input
,
cell
,
atoms
,
noco
,
banddos
,&
CALL
vacden
(
vacuum
,
dimension
,
stars
,
oneD
,
kpts
,
input
,
sym
,
cell
,
atoms
,
noco
,
banddos
,&
gVacMap
,
we
,
ikpt
,
jspin
,
vTot
%
vacz
(:,:,
jspin
),
noccbd
,
lapw
,
enpara
%
evac0
,
eig
,&
den
,
regCharges
%
qvac
,
regCharges
%
qvlay
,
regCharges
%
qstars
,
zMat
)
END
IF
...
...
@@ -346,34 +346,18 @@ CONTAINS
IF
(
mpi
%
irank
==
0
)
THEN
CALL
cdnmt
(
dimension
%
jspd
,
atoms
,
sphhar
,
noco
,
jsp_start
,
jsp_end
,&
enpara
,
vTot
%
mt
(:,
0
,:,:),
denCoeffs
,
usdus
,
orb
,
denCoeffsOffdiag
,
moments
,
den
%
mt
)
IF
(
l_cs
)
CALL
corespec_ddscs
(
jspin
,
input
%
jspins
)
DO
ispin
=
jsp_start
,
jsp_end
!---> check continuity of charge density
IF
(
input
%
cdinf
)
THEN
WRITE
(
6
,
FMT
=
8210
)
ispin
8210
FORMAT
(
/
,
5x
,
'check continuity of cdn for spin='
,
i2
)
CALL
checkDOPAll
(
input
,
dimension
,
sphhar
,
stars
,
atoms
,
sym
,
vacuum
,
oneD
,
cell
,
den
,
ispin
)
END
IF
!---> forces of equ. A8 of Yu et al.
IF
((
input
%
l_f
))
CALL
force_a8
(
input
,
atoms
,
sphhar
,
ispin
,
vTot
%
mt
(:,:,:,
ispin
),
den
%
mt
,
force
,
results
)
END
DO
! end of loop ispin = jsp_start,jsp_end
END
DO
CALL
closeXMLElement
(
'mtCharges'
)
END
IF
IF
(
vacuum
%
nvac
.EQ.
1
)
THEN
den
%
vacz
(:,
2
,:)
=
den
%
vacz
(:,
1
,:)
IF
(
sym
%
invs
)
THEN
den
%
vacxy
(:,:,
2
,:)
=
CONJG
(
den
%
vacxy
(:,:,
1
,:))
ELSE
den
%
vacxy
(:,:,
2
,:)
=
den
%
vacxy
(:,:,
1
,:)
END
IF
END
IF
END
IF
! end of (mpi%irank==0)
#ifdef CPP_MPI
CALL
MPI_BARRIER
(
mpi
%
mpi_comm
,
iErr
)
! Synchronizes the RMA operations
#endif
...
...
cdn/vacden.F90
View file @
74cf9fcc
...
...
@@ -5,7 +5,7 @@ MODULE m_vacden
! vacuum charge density. speed up by r. wu 1992
! *************************************************************
CONTAINS
SUBROUTINE
vacden
(
vacuum
,
DIMENSION
,
stars
,
oneD
,
kpts
,
input
,
cell
,
atoms
,
noco
,
banddos
,&
SUBROUTINE
vacden
(
vacuum
,
DIMENSION
,
stars
,
oneD
,
kpts
,
input
,
sym
,
cell
,
atoms
,
noco
,
banddos
,&
gVacMap
,
we
,
ikpt
,
jspin
,
vz
,
ne
,
lapw
,
evac
,
eig
,
den
,
qvac
,
qvlay
,&
stcoeff
,
zMat
)
...
...
@@ -56,6 +56,7 @@ CONTAINS
TYPE
(
t_vacuum
),
INTENT
(
IN
)
::
vacuum
TYPE
(
t_noco
),
INTENT
(
IN
)
::
noco
TYPE
(
t_stars
),
INTENT
(
IN
)
::
stars
TYPE
(
t_sym
),
INTENT
(
IN
)
::
sym
TYPE
(
t_cell
),
INTENT
(
IN
)
::
cell
TYPE
(
t_kpts
),
INTENT
(
IN
)
::
kpts
TYPE
(
t_atoms
),
INTENT
(
IN
)
::
atoms
...
...
@@ -1246,6 +1247,15 @@ CONTAINS
DEALLOCATE
(
t_1
,
te_1
,
tei_1
,
u_1
,
ue_1
)
END
IF
! oneD%odi%d1
IF
(
vacuum
%
nvac
.EQ.
1
)
THEN
den
%
vacz
(:,
2
,:)
=
den
%
vacz
(:,
1
,:)
IF
(
sym
%
invs
)
THEN
den
%
vacxy
(:,:,
2
,:)
=
CONJG
(
den
%
vacxy
(:,:,
1
,:))
ELSE
den
%
vacxy
(:,:,
2
,:)
=
den
%
vacxy
(:,:,
1
,:)
END
IF
END
IF
CALL
timestop
(
"vacden"
)
END
SUBROUTINE
vacden
...
...
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