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fleur
fleur
Commits
0b6e8931
Commit
0b6e8931
authored
Sep 25, 2019
by
Gregor Michalicek
1
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Fill some more arrays correctly
(in the same way as the previous two commits)
parent
ca462723
Changes
4
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4 changed files
with
13 additions
and
7 deletions
+13
-7
cdn/cdnval.F90
cdn/cdnval.F90
+2
-2
cdn/eparas.f90
cdn/eparas.f90
+1
-1
cdn/q_int_sl.F90
cdn/q_int_sl.F90
+5
-2
cdn/q_mt_sl.f90
cdn/q_mt_sl.f90
+5
-2
No files found.
cdn/cdnval.F90
View file @
0b6e8931
...
...
@@ -207,7 +207,7 @@ SUBROUTINE cdnval(eig_id, mpi,kpts,jspin,noco,input,banddos,cell,atoms,enpara,st
CALL
pwden
(
stars
,
kpts
,
banddos
,
oneD
,
input
,
mpi
,
noco
,
cell
,
atoms
,
sym
,
ikpt
,&
jspin
,
lapw
,
noccbd
,
ev_list
,
we
,
eig
,
den
,
results
,
force
%
f_b8
,
zMat
,
dos
)
! charge of each valence state in this k-point of the SBZ in the layer interstitial region of the film
IF
(
l_dosNdir
.AND.
PRESENT
(
slab
))
CALL
q_int_sl
(
jspin
,
ikpt
,
stars
,
atoms
,
sym
,
cell
,
noccbd
,
lapw
,
slab
,
oneD
,
zMat
)
IF
(
l_dosNdir
.AND.
PRESENT
(
slab
))
CALL
q_int_sl
(
jspin
,
ikpt
,
stars
,
atoms
,
sym
,
cell
,
noccbd
,
ev_list
,
lapw
,
slab
,
oneD
,
zMat
)
! valence density in the vacuum region
IF
(
input
%
film
)
THEN
CALL
vacden
(
vacuum
,
dimension
,
stars
,
oneD
,
kpts
,
input
,
sym
,
cell
,
atoms
,
noco
,
banddos
,&
...
...
@@ -234,7 +234,7 @@ SUBROUTINE cdnval(eig_id, mpi,kpts,jspin,noco,input,banddos,cell,atoms,enpara,st
! layer charge of each valence state in this k-point of the SBZ from the mt-sphere region of the film
IF
(
l_dosNdir
)
THEN
IF
(
PRESENT
(
slab
))
CALL
q_mt_sl
(
ispin
,
atoms
,
noccbd
,
ikpt
,
noccbd
,
skip_t
,
noccbd
,
eigVecCoeffs
,
usdus
,
slab
)
IF
(
PRESENT
(
slab
))
CALL
q_mt_sl
(
ispin
,
atoms
,
noccbd
,
ev_list
,
ikpt
,
noccbd
,
skip_t
,
noccbd
,
eigVecCoeffs
,
usdus
,
slab
)
IF
(
banddos
%
l_orb
.AND.
ANY
((/
banddos
%
alpha
,
banddos
%
beta
,
banddos
%
gamma
/)
.NE.
0.0
))
THEN
CALL
abcrot2
(
atoms
,
banddos
,
noccbd
,
eigVecCoeffs
,
ispin
)
! rotate ab-coeffs
...
...
cdn/eparas.f90
View file @
0b6e8931
...
...
@@ -99,7 +99,7 @@ CONTAINS
DO
icore
=
1
,
mcd
%
ncore
(
n
)
DO
ipol
=
1
,
3
index
=
3
*
(
n
-1
)
+
ipol
mcd
%
mcd
(
index
,
icore
,
i
,
ikpt
,
jsp
)
=
mcd
%
mcd
(
index
,
icore
,
i
,
ikpt
,
jsp
)
+
fac
*
(&
mcd
%
mcd
(
index
,
icore
,
ev_list
(
i
),
ikpt
,
jsp
)
=
mcd
%
mcd
(
index
,
icore
,
ev_list
(
i
)
,
ikpt
,
jsp
)
+
fac
*
(&
suma
*
CONJG
(
mcd
%
m_mcd
(
icore
,
lm
+1
,
index
,
1
))
*
mcd
%
m_mcd
(
icore
,
lm
+1
,
index
,
1
)
+
&
sumb
*
CONJG
(
mcd
%
m_mcd
(
icore
,
lm
+1
,
index
,
2
))
*
mcd
%
m_mcd
(
icore
,
lm
+1
,
index
,
2
)
+
&
sumab
*
CONJG
(
mcd
%
m_mcd
(
icore
,
lm
+1
,
index
,
2
))
*
mcd
%
m_mcd
(
icore
,
lm
+1
,
index
,
1
)
+
&
...
...
cdn/q_int_sl.F90
View file @
0b6e8931
MODULE
m_qintsl
USE
m_juDFT
CONTAINS
SUBROUTINE
q_int_sl
(
isp
,
ikpt
,
stars
,
atoms
,
sym
,
cell
,
ne
,
lapw
,
slab
,
oneD
,
zMat
)
SUBROUTINE
q_int_sl
(
isp
,
ikpt
,
stars
,
atoms
,
sym
,
cell
,
ne
,
ev_list
,
lapw
,
slab
,
oneD
,
zMat
)
! *******************************************************
! calculate the charge of the En(k) state
! in the interstitial region of each leyer
...
...
@@ -24,6 +24,9 @@ CONTAINS
!
! .. Scalar Arguments ..
INTEGER
,
INTENT
(
IN
)
::
ne
,
isp
,
ikpt
INTEGER
,
INTENT
(
IN
)
::
ev_list
(
ne
)
! ..
! .. Local Scalars ..
REAL
q1
,
zsl1
,
zsl2
,
qi
,
volsli
,
volintsli
...
...
@@ -105,7 +108,7 @@ CONTAINS
DO
j
=
1
,
stars
%
ng3
qi
=
qi
+
z_z
(
j
)
*
stfunint
(
j
,
i
)
ENDDO
slab
%
qintsl
(
i
,
n
,
ikpt
,
isp
)
=
qi
slab
%
qintsl
(
i
,
ev_list
(
n
)
,
ikpt
,
isp
)
=
qi
ENDDO
! over vacuum%layers
ENDDO
! over states
...
...
cdn/q_mt_sl.f90
View file @
0b6e8931
...
...
@@ -8,7 +8,7 @@ CONTAINS
!
!***********************************************************************
!
SUBROUTINE
q_mt_sl
(
jsp
,
atoms
,
nobd
,
ikpt
,
ne
,
skip_t
,
noccbd
,
eigVecCoeffs
,
usdus
,
slab
)
SUBROUTINE
q_mt_sl
(
jsp
,
atoms
,
nobd
,
ev_list
,
ikpt
,
ne
,
skip_t
,
noccbd
,
eigVecCoeffs
,
usdus
,
slab
)
USE
m_types_setup
USE
m_types_usdus
USE
m_types_cdnval
,
ONLY
:
t_eigVecCoeffs
,
t_slab
...
...
@@ -21,6 +21,9 @@ CONTAINS
! .. Scalar Arguments ..
INTEGER
,
INTENT
(
IN
)
::
nobd
,
jsp
INTEGER
,
INTENT
(
IN
)
::
ne
,
ikpt
,
skip_t
,
noccbd
INTEGER
,
INTENT
(
IN
)
::
ev_list
(
nobd
)
! ..
! .. Local Scalars ..
INTEGER
i
,
l
,
lo
,
natom
,
nn
,
ntyp
,
nt1
,
nt2
,
m
...
...
@@ -136,7 +139,7 @@ CONTAINS
DO
ntyp
=
1
,
atoms
%
ntype
qq
=
qq
+
qmttot
(
ntyp
,
i
)
*
slab
%
nmtsl
(
ntyp
,
nl
)
ENDDO
slab
%
qmtsl
(
nl
,
i
,
ikpt
,
jsp
)
=
qq
slab
%
qmtsl
(
nl
,
ev_list
(
i
)
,
ikpt
,
jsp
)
=
qq
ENDDO
ENDDO
! DO ntyp = 1,ntype
...
...
Gregor Michalicek
@micha
mentioned in issue
#311
·
Sep 25, 2019
mentioned in issue
#311
mentioned in issue #311
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