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fleur
Commits
fe834ea8
Commit
fe834ea8
authored
Apr 23, 2018
by
Gregor Michalicek
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Minor cleanup related with last commit
parent
09adadde
Changes
3
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3 changed files
with
11 additions
and
19 deletions
+11
-19
cdn/cdnval.F90
cdn/cdnval.F90
+5
-15
io/eig66_mem.F90
io/eig66_mem.F90
+3
-3
main/cdngen.F90
main/cdngen.F90
+3
-1
No files found.
cdn/cdnval.F90
View file @
fe834ea8
...
...
@@ -2,7 +2,7 @@ MODULE m_cdnval
use
m_juDFT
CONTAINS
SUBROUTINE
cdnval
(
eig_id
,
mpi
,
kpts
,
jspin
,
sliceplot
,
noco
,
input
,
banddos
,
cell
,
atoms
,
enpara
,
stars
,&
vacuum
,
dimension
,
sphhar
,
sym
,
obsolete
,
vTot
,
oneD
,
coreSpecInput
,
den
,
regCharges
,
results
,&
vacuum
,
dimension
,
sphhar
,
sym
,
obsolete
,
vTot
,
oneD
,
coreSpecInput
,
cdnvalKLoop
,
den
,
regCharges
,
results
,&
moments
)
!
! ***********************************************************
...
...
@@ -105,6 +105,7 @@ CONTAINS
TYPE
(
t_atoms
),
INTENT
(
IN
)
::
atoms
TYPE
(
t_coreSpecInput
),
INTENT
(
IN
)
::
coreSpecInput
TYPE
(
t_potden
),
INTENT
(
IN
)
::
vTot
TYPE
(
t_cdnvalKLoop
),
INTENT
(
IN
)
::
cdnvalKLoop
TYPE
(
t_potden
),
INTENT
(
INOUT
)
::
den
TYPE
(
t_regionCharges
),
INTENT
(
INOUT
)
::
regCharges
TYPE
(
t_moments
),
INTENT
(
INOUT
)
::
moments
...
...
@@ -144,7 +145,6 @@ CONTAINS
TYPE
(
t_usdus
)
::
usdus
TYPE
(
t_zMat
)
::
zMat
TYPE
(
t_orbcomp
)
::
orbcomp
TYPE
(
t_cdnvalKLoop
)
::
cdnvalKLoop
l_real
=
sym
%
invs
.AND.
(
.NOT.
noco
%
l_soc
)
.AND.
(
.NOT.
noco
%
l_noco
)
...
...
@@ -199,9 +199,6 @@ CONTAINS
END
IF
8000
FORMAT
(
/
,
/
,
10x
,
'valence density: spin='
,
i2
)
skip_tt
=
dot_product
(
enpara
%
skiplo
(:
atoms
%
ntype
,
jspin
),
atoms
%
neq
(:
atoms
%
ntype
))
IF
(
noco
%
l_soc
.OR.
noco
%
l_noco
)
skip_tt
=
2
*
skip_tt
l_write
=
input
%
cdinf
.AND.
mpi
%
irank
==
0
DO
n
=
1
,
atoms
%
ntype
...
...
@@ -227,10 +224,9 @@ CONTAINS
END
DO
DEALLOCATE
(
f
,
g
,
flo
)
ALLOCATE
(
we
(
dimension
%
neigd
))
CALL
cdnvalKLoop
%
init
(
mpi
,
input
,
kpts
,
banddos
,
noco
,
results
,
jspin
,
sliceplot
)
skip_tt
=
dot_product
(
enpara
%
skiplo
(:
atoms
%
ntype
,
jspin
),
atoms
%
neq
(:
atoms
%
ntype
))
IF
(
noco
%
l_soc
.OR.
noco
%
l_noco
)
skip_tt
=
2
*
skip_tt
ALLOCATE
(
we
(
MAXVAL
(
cdnvalKLoop
%
noccbd
(:))))
jsp
=
MERGE
(
1
,
jspin
,
noco
%
l_noco
)
DO
ikpt
=
cdnvalKLoop
%
ikptStart
,
cdnvalKLoop
%
nkptExtended
,
cdnvalKLoop
%
ikptIncrement
...
...
@@ -286,12 +282,6 @@ CONTAINS
IF
(
noccbd
.EQ.
0
)
GO TO
199
!---> in normal iterations the charge density of the unoccupied
!---> does not need to be calculated (in pwden, vacden and abcof)
IF
(
banddos
%
dos
.AND.
.NOT.
(
cdnvalKLoop
%
l_evp
.AND.
(
mpi
%
isize
.GT.
1
))
)
THEN
noccbd
=
nbands
END
IF
! ----> add in spin-doubling factor
we
(:
noccbd
)
=
2.0
*
we
(:
noccbd
)
/
input
%
jspins
...
...
io/eig66_mem.F90
View file @
fe834ea8
...
...
@@ -254,13 +254,13 @@ CONTAINS
IF
(
zmat
%
l_real
)
THEN
IF
(
.NOT.
ALLOCATED
(
d
%
eig_vecr
))
THEN
IF
(
.NOT.
ALLOCATED
(
d
%
eig_vecc
))
CALL
juDFT_error
(
"BUG: can not read real/complex vectors from memory"
)
zmat
%
z_r
=
REAL
(
RESHAPE
(
d
%
eig_vecc
(
arrayStart
:
arrayStart
+
SIZE
(
zmat
%
z_r
),
nrec
),
SHAPE
(
zmat
%
z_r
)))
zmat
%
z_r
=
REAL
(
RESHAPE
(
d
%
eig_vecc
(
arrayStart
:
arrayStart
+
SIZE
(
zmat
%
z_r
)
-1
,
nrec
),
SHAPE
(
zmat
%
z_r
)))
ELSE
zmat
%
z_r
=
RESHAPE
(
d
%
eig_vecr
(
arrayStart
:
arrayStart
+
SIZE
(
zmat
%
z_r
),
nrec
),
SHAPE
(
zmat
%
z_r
))
zmat
%
z_r
=
RESHAPE
(
d
%
eig_vecr
(
arrayStart
:
arrayStart
+
SIZE
(
zmat
%
z_r
)
-1
,
nrec
),
SHAPE
(
zmat
%
z_r
))
ENDIF
ELSE
!TYPE is (COMPLEX)
IF
(
.NOT.
ALLOCATED
(
d
%
eig_vecc
))
CALL
juDFT_error
(
"BUG: can not read complex vectors from memory"
,
calledby
=
"eig66_mem"
)
zmat
%
z_c
=
RESHAPE
(
d
%
eig_vecc
(
arrayStart
:
arrayStart
+
SIZE
(
zmat
%
z_c
),
nrec
),
SHAPE
(
zmat
%
z_c
))
zmat
%
z_c
=
RESHAPE
(
d
%
eig_vecc
(
arrayStart
:
arrayStart
+
SIZE
(
zmat
%
z_c
)
-1
,
nrec
),
SHAPE
(
zmat
%
z_c
))
END
IF
ENDIF
END
SUBROUTINE
read_eig
...
...
main/cdngen.F90
View file @
fe834ea8
...
...
@@ -69,6 +69,7 @@ SUBROUTINE cdngen(eig_id,mpi,input,banddos,sliceplot,vacuum,&
TYPE
(
t_noco
)
::
noco_new
TYPE
(
t_regionCharges
)
::
regCharges
TYPE
(
t_moments
)
::
moments
TYPE
(
t_cdnvalKLoop
)
::
cdnvalKLoop
!Local Scalars
REAL
::
fix
,
qtot
,
dummy
...
...
@@ -87,8 +88,9 @@ SUBROUTINE cdngen(eig_id,mpi,input,banddos,sliceplot,vacuum,&
IF
(
noco
%
l_mperp
)
jspmax
=
1
DO
jspin
=
1
,
jspmax
CALL
timestart
(
"cdngen: cdnval"
)
CALL
cdnvalKLoop
%
init
(
mpi
,
input
,
kpts
,
banddos
,
noco
,
results
,
jspin
,
sliceplot
)
CALL
cdnval
(
eig_id
,
mpi
,
kpts
,
jspin
,
sliceplot
,
noco
,
input
,
banddos
,
cell
,
atoms
,
enpara
,
stars
,
vacuum
,
dimension
,&
sphhar
,
sym
,
obsolete
,
vTot
,
oneD
,
coreSpecInput
,
outDen
,
regCharges
,
results
,
moments
)
sphhar
,
sym
,
obsolete
,
vTot
,
oneD
,
coreSpecInput
,
cdnvalKLoop
,
outDen
,
regCharges
,
results
,
moments
)
CALL
timestop
(
"cdngen: cdnval"
)
END
DO
...
...
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