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Anoop Chandran
fleur
Commits
c2ed4b59
Commit
c2ed4b59
authored
Aug 12, 2019
by
Gregor Michalicek
Browse files
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Plain Diff
Some cleanup
parent
fe5a81c5
Changes
4
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4 changed files
with
15 additions
and
21 deletions
+15
-21
init/postprocessInput.F90
init/postprocessInput.F90
+6
-10
inpgen/set_inp.f90
inpgen/set_inp.f90
+3
-5
main/fleur_init.F90
main/fleur_init.F90
+3
-3
optional/pldngen.f90
optional/pldngen.f90
+3
-3
No files found.
init/postprocessInput.F90
View file @
c2ed4b59
...
...
@@ -10,7 +10,7 @@ CONTAINS
SUBROUTINE
postprocessInput
(
mpi
,
input
,
field
,
sym
,
stars
,
atoms
,
vacuum
,
obsolete
,
kpts
,&
oneD
,
hybrid
,
cell
,
banddos
,
sliceplot
,
xcpot
,
forcetheo
,&
noco
,
DIMENSION
,
enpara
,
sphhar
,
l_opti
,
noel
,
l_kpts
)
noco
,
DIMENSION
,
enpara
,
sphhar
,
l_opti
,
l_kpts
)
USE
m_juDFT
USE
m_types
...
...
@@ -64,19 +64,15 @@ SUBROUTINE postprocessInput(mpi,input,field,sym,stars,atoms,vacuum,obsolete,kpts
TYPE
(
t_field
),
INTENT
(
INOUT
)
::
field
LOGICAL
,
INTENT
(
OUT
)
::
l_opti
LOGICAL
,
INTENT
(
IN
)
::
l_kpts
CHARACTER
(
len
=
3
),
ALLOCATABLE
,
INTENT
(
IN
)
::
noel
(:)
INTEGER
::
i
,
j
,
n
,
na
,
n1
,
n2
,
iType
,
l
,
ilo
,
ikpt
INTEGER
::
minNeigd
,
nv
,
nv2
,
kq1
,
kq2
,
kq3
,
jrc
,
jsp
,
ii
INTEGER
::
i
,
j
,
n
,
na
,
iType
,
l
,
ilo
INTEGER
::
minNeigd
,
jrc
,
ii
INTEGER
::
ios
,
ntst
,
ierr
REAL
::
sumWeight
,
rmtmax
,
zp
,
radius
,
dr
REAL
::
kmax1
,
dtild1
,
dvac1
REAL
::
bk
(
3
)
LOGICAL
::
l_vca
,
l_test
,
l_gga
REAL
::
rmtmax
,
zp
,
radius
,
dr
LOGICAL
::
l_vca
,
l_test
INTEGER
,
ALLOCATABLE
::
lmx1
(:),
nq1
(:),
nlhtp1
(:)
INTEGER
,
ALLOCATABLE
::
jri1
(:),
lmax1
(:)
REAL
,
ALLOCATABLE
::
rmt1
(:),
dx1
(:)
REAL
,
ALLOCATABLE
::
rmt1
(:)
#ifdef CPP_MPI
INCLUDE
'mpif.h'
...
...
inpgen/set_inp.f90
View file @
c2ed4b59
...
...
@@ -51,13 +51,13 @@
CHARACTER
(
len
=
80
),
INTENT
(
IN
)
::
title
INTEGER
nel
,
i
,
j
,
nkptOld
REAL
kmax
,
dtild
,
dvac1
,
n1
,
n2
,
gam
,
kmax0
,
dtild0
,
dvac0
,
sumWeight
REAL
kmax
,
dtild
,
n1
,
n2
,
gam
,
kmax0
,
dtild0
,
dvac0
,
sumWeight
REAL
recVecLength
,
kPointDen
(
3
)
LOGICAL
l_test
,
l_gga
,
l_exists
,
l_explicit
,
l_kpts
REAL
dx0
(
atoms
%
ntype
),
rmtTemp
(
atoms
%
ntype
)
REAL
a1Temp
(
3
),
a2Temp
(
3
),
a3Temp
(
3
)
INTEGER
div
(
3
)
INTEGER
jri0
(
atoms
%
ntype
),
lmax0
(
atoms
%
ntype
)
,
nlo0
(
atoms
%
ntype
),
llo0
(
atoms
%
nlod
,
atoms
%
ntype
)
INTEGER
jri0
(
atoms
%
ntype
),
lmax0
(
atoms
%
ntype
)
CHARACTER
(
len
=
1
)
::
ch_rw
CHARACTER
(
len
=
4
)
::
namex
CHARACTER
(
len
=
3
)
::
noel
(
atoms
%
ntype
)
...
...
@@ -65,8 +65,7 @@
CHARACTER
(
len
=
3
)
::
latnamTemp
CHARACTER
(
LEN
=
20
)
::
filename
INTEGER
nu
,
iofile
INTEGER
iggachk
INTEGER
n
,
iostat
,
errorStatus
INTEGER
n
,
errorStatus
REAL
scpos
,
zc
TYPE
(
t_banddos
)::
banddos
...
...
@@ -88,7 +87,6 @@
REAL
::
taual_hyb
(
3
,
atoms
%
nat
)
INTEGER
::
bands
LOGICAL
::
l_gamma
INTEGER
::
nkpt3
(
3
)
!HF
INTEGER
::
xmlElectronStates
(
29
,
atoms
%
ntype
)
...
...
main/fleur_init.F90
View file @
c2ed4b59
...
...
@@ -84,11 +84,11 @@
INTEGER
::
i
,
n
,
l
,
m1
,
m2
,
isym
,
iisym
,
numSpecies
,
pc
,
iAtom
,
iType
COMPLEX
::
cdum
CHARACTER
(
len
=
4
)
::
namex
CHARACTER
(
len
=
12
)
::
relcor
,
tempNumberString
CHARACTER
(
len
=
12
)
::
relcor
CHARACTER
(
LEN
=
20
)
::
filename
REAL
::
a1
(
3
),
a2
(
3
),
a3
(
3
)
REAL
::
dtild
,
phi_add
LOGICAL
::
l_found
,
l_kpts
,
l_exist
,
l_krla
LOGICAL
::
l_found
,
l_kpts
,
l_exist
#ifdef CPP_MPI
INCLUDE
'mpif.h'
...
...
@@ -203,7 +203,7 @@
CALL
timestart
(
"postprocessInput"
)
CALL
postprocessInput
(
mpi
,
input
,
field
,
sym
,
stars
,
atoms
,
vacuum
,
obsolete
,
kpts
,&
oneD
,
hybrid
,
cell
,
banddos
,
sliceplot
,
xcpot
,
forcetheo
,&
noco
,
dimension
,
enpara
,
sphhar
,
l_opti
,
noel
,
l_kpts
)
noco
,
dimension
,
enpara
,
sphhar
,
l_opti
,
l_kpts
)
CALL
timestop
(
"postprocessInput"
)
IF
(
mpi
%
irank
.EQ.
0
)
THEN
...
...
optional/pldngen.f90
View file @
c2ed4b59
...
...
@@ -69,13 +69,11 @@ SUBROUTINE pldngen(mpi,sym,stars,atoms,sphhar,vacuum,&
TYPE
(
t_potden
)
::
den
! Local Scalars
INTEGER
::
nrhomfile
=
26
INTEGER
iden
,
ivac
,
ifft2
,
ifft3
,
archiveType
INTEGER
imz
,
ityp
,
iri
,
ilh
,
imesh
,
lh
,
iq2
,
iq3
,
iter
INTEGER
imz
,
ityp
,
iri
,
ilh
,
imesh
,
iter
REAL
cdnup
,
cdndown
,
chden
,
mgden
,
theta
,
phi
,
zero
,
rho_11
,
rziw
,
fermiEnergyTemp
REAL
rho_22
,
rho_21r
,
rho_21i
,
rhotot
,
mx
,
my
,
mz
,
fix
,
vz_r
,
vz_i
COMPLEX
czero
CHARACTER
*
8
dop
,
iop
,
name
(
10
)
! Local Arrays
!---> off-diagonal part of the density matrix
...
...
@@ -92,6 +90,8 @@ SUBROUTINE pldngen(mpi,sym,stars,atoms,sphhar,vacuum,&
COMPLEX
::
cdn21
!---> end of test part
iter
=
0
! This is not clean!
zero
=
0.0
;
czero
=
CMPLX
(
0.0
,
0.0
)
ifft3
=
27
*
stars
%
mx1
*
stars
%
mx2
*
stars
%
mx3
ifft2
=
9
*
stars
%
mx1
*
stars
%
mx2
...
...
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