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fleur
fleur
Commits
426dfe3d
Commit
426dfe3d
authored
Dec 07, 2018
by
Daniel Wortmann
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Plain Diff
Bugfixes for previous commit
parent
2f7924c5
Changes
8
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8 changed files
with
12 additions
and
12 deletions
+12
-12
main/vgen.F90
main/vgen.F90
+2
-2
optional/bmt.f90
optional/bmt.f90
+1
-1
optional/cdnsp.f90
optional/cdnsp.f90
+1
-1
optional/flipcdn.f90
optional/flipcdn.f90
+1
-1
optional/pldngen.f90
optional/pldngen.f90
+3
-3
optional/plotdop.f90
optional/plotdop.f90
+1
-1
optional/stden.f90
optional/stden.f90
+1
-1
vgen/vgen_xcpot.F90
vgen/vgen_xcpot.F90
+2
-2
No files found.
main/vgen.F90
View file @
426dfe3d
...
...
@@ -70,7 +70,7 @@ CONTAINS
#endif
ALLOCATE
(
vCoul
%
pw_w
(
SIZE
(
den
%
pw
,
1
),
1
))
CALL
workDen
%
init
(
stars
,
atoms
,
sphhar
,
vacuum
,
noco
,
input
%
jspins
,
noco
%
l_noco
,
0
)
CALL
workDen
%
init
(
stars
,
atoms
,
sphhar
,
vacuum
,
noco
,
input
%
jspins
,
0
)
!sum up both spins in den into workden
CALL
den
%
sum_both_spin
(
workden
)
...
...
@@ -81,7 +81,7 @@ CONTAINS
vCoul
%
mt
(:,:,:,
input
%
jspins
)
=
vCoul
%
mt
(:,:,:,
1
)
IF
(
noco
%
l_noco
)
THEN
CALL
denRot
%
init
(
stars
,
atoms
,
sphhar
,
vacuum
,
noco
,
input
%
jspins
,
noco
%
l_noco
,
0
)
CALL
denRot
%
init
(
stars
,
atoms
,
sphhar
,
vacuum
,
noco
,
input
%
jspins
,
0
)
denRot
=
den
CALL
rotate_int_den_to_local
(
DIMENSION
,
sym
,
stars
,
atoms
,
sphhar
,
vacuum
,
cell
,
input
,
noco
,
oneD
,
denRot
)
IF
(
noco
%
l_mtnocoPot
)
CALL
rotate_mt_den_to_local
(
atoms
,
sphhar
,
sym
,
denrot
)
...
...
optional/bmt.f90
View file @
426dfe3d
...
...
@@ -40,7 +40,7 @@ contains
!atoms%jmtd = maxval(atoms%jri(:))
!sphhar%nlhd = maxval(sphhar%nlh(:))
CALL
den
%
init
(
stars
,
atoms
,
sphhar
,
vacuum
,
input
%
jspins
,
noco
%
l_noco
,
POTDEN_TYPE_DEN
)
CALL
den
%
init
(
stars
,
atoms
,
sphhar
,
vacuum
,
noco
,
input
%
jspins
,
POTDEN_TYPE_DEN
)
IF
(
noco
%
l_noco
)
THEN
archiveType
=
CDN_ARCHIVE_TYPE_NOCO_const
ELSE
...
...
optional/cdnsp.f90
View file @
426dfe3d
...
...
@@ -54,7 +54,7 @@
IF
(
input
%
jspins
/
=
2
)
CALL
juDFT_error
(
"cdnsp: set jspins = 2 and remove fl7para!"
,
calledby
=
"cdnsp"
)
CALL
den
%
init
(
stars
,
atoms
,
sphhar
,
vacuum
,
input
%
jspins
,
noco
%
l_noco
,
POTDEN_TYPE_DEN
)
CALL
den
%
init
(
stars
,
atoms
,
sphhar
,
vacuum
,
noco
,
input
%
jspins
,
POTDEN_TYPE_DEN
)
input
%
jspins
=
1
CALL
readCoreDensity
(
input
,
atoms
,
dimension
,
rhoc
,
tec
,
qintc
)
...
...
optional/flipcdn.f90
View file @
426dfe3d
...
...
@@ -49,7 +49,7 @@ SUBROUTINE flipcdn(atoms,input,vacuum,sphhar,stars,sym,noco,oneD,cell)
! Local Arrays
CHARACTER
(
len
=
80
),
ALLOCATABLE
::
clines
(:)
CALL
den
%
init
(
stars
,
atoms
,
sphhar
,
vacuum
,
input
%
jspins
,
noco
%
l_noco
,
POTDEN_TYPE_DEN
)
CALL
den
%
init
(
stars
,
atoms
,
sphhar
,
vacuum
,
noco
,
input
%
jspins
,
POTDEN_TYPE_DEN
)
IF
(
noco
%
l_noco
)
THEN
archiveType
=
CDN_ARCHIVE_TYPE_NOCO_const
ELSE
...
...
optional/pldngen.f90
View file @
426dfe3d
...
...
@@ -122,7 +122,7 @@ SUBROUTINE pldngen(sym,stars,atoms,sphhar,vacuum,&
!---> reload the density matrix from file rhomat_inp
archiveType
=
CDN_ARCHIVE_TYPE_CDN1_const
IF
(
noco
%
l_noco
)
archiveType
=
CDN_ARCHIVE_TYPE_NOCO_const
CALL
den
%
init
(
stars
,
atoms
,
sphhar
,
vacuum
,
input
%
jspins
,
noco
%
l_noco
,
POTDEN_TYPE_DEN
)
CALL
den
%
init
(
stars
,
atoms
,
sphhar
,
vacuum
,
noco
,
input
%
jspins
,
POTDEN_TYPE_DEN
)
IF
(
.NOT.
sliceplot
%
slice
)
THEN
CALL
readDensity
(
stars
,
vacuum
,
atoms
,
cell
,
sphhar
,
input
,
sym
,
oneD
,
archiveType
,
CDN_INPUT_DEN_const
,&
0
,
fermiEnergyTemp
,
l_qfix
,
den
)
...
...
@@ -141,7 +141,7 @@ SUBROUTINE pldngen(sym,stars,atoms,sphhar,vacuum,&
END
IF
IF
(
.NOT.
sliceplot
%
slice
)
THEN
CALL
den
%
init
(
stars
,
atoms
,
sphhar
,
vacuum
,
input
%
jspins
,
noco
%
l_noco
,
POTDEN_TYPE_DEN
)
CALL
den
%
init
(
stars
,
atoms
,
sphhar
,
vacuum
,
noco
,
input
%
jspins
,
POTDEN_TYPE_DEN
)
den
%
iter
=
iter
den
%
mt
(:,
0
:,
1
:,:
input
%
jspins
)
=
rho
(:,
0
:,
1
:,:
input
%
jspins
)
den
%
pw
(
1
:,:
input
%
jspins
)
=
qpw
(
1
:,:
input
%
jspins
)
...
...
@@ -317,7 +317,7 @@ SUBROUTINE pldngen(sym,stars,atoms,sphhar,vacuum,&
inp
=
input
inp
%
jspins
=
1
CALL
den
%
init
(
stars
,
atoms
,
sphhar
,
vacuum
,
inp
%
jspins
,
noco
%
l_noco
,
POTDEN_TYPE_DEN
)
CALL
den
%
init
(
stars
,
atoms
,
sphhar
,
vacuum
,
noco
,
inp
%
jspins
,
POTDEN_TYPE_DEN
)
den
%
iter
=
iter
den
%
mt
(:,
0
:,
1
:,
1
:
1
)
=
rho
(:,
0
:,
1
:,
1
:
1
)
den
%
pw
(
1
:,
1
:
1
)
=
qpw
(
1
:,
1
:
1
)
...
...
optional/plotdop.f90
View file @
426dfe3d
...
...
@@ -134,7 +134,7 @@ SUBROUTINE plotdop(oneD,dimension,stars,vacuum,sphhar,atoms,&
! Read in charge/potential
DO
i
=
1
,
numInFiles
CALL
den
(
i
)
%
init
(
stars
,
atoms
,
sphhar
,
vacuum
,
input
%
jspins
,
noco
%
l_noco
,
POTDEN_TYPE_DEN
)
CALL
den
(
i
)
%
init
(
stars
,
atoms
,
sphhar
,
vacuum
,
noco
,
input
%
jspins
,
POTDEN_TYPE_DEN
)
IF
(
TRIM
(
ADJUSTL
(
cdnFilenames
(
i
)))
.EQ.
'cdn1'
)
THEN
CALL
readDensity
(
stars
,
vacuum
,
atoms
,
cell
,
sphhar
,
input
,
sym
,
oneD
,
CDN_ARCHIVE_TYPE_CDN1_const
,&
CDN_INPUT_DEN_const
,
0
,
fermiEnergyTemp
,
l_qfix
,
den
(
i
))
...
...
optional/stden.f90
View file @
426dfe3d
...
...
@@ -68,7 +68,7 @@ SUBROUTINE stden(mpi,sphhar,stars,atoms,sym,DIMENSION,vacuum,&
IF
(
input
%
jspins
>
input
%
jspins
)
CALL
juDFT_error
(
"input%jspins > input%jspins"
,
calledby
=
"stden"
)
CALL
den
%
init
(
stars
,
atoms
,
sphhar
,
vacuum
,
input
%
jspins
,
noco
%
l_noco
,
POTDEN_TYPE_DEN
)
CALL
den
%
init
(
stars
,
atoms
,
sphhar
,
vacuum
,
noco
,
input
%
jspins
,
POTDEN_TYPE_DEN
)
ALLOCATE
(
rat
(
DIMENSION
%
msh
,
atoms
%
ntype
),
eig
(
DIMENSION
%
nstd
,
input
%
jspins
,
atoms
%
ntype
)
)
ALLOCATE
(
rh
(
DIMENSION
%
msh
,
atoms
%
ntype
,
input
%
jspins
),
rh1
(
DIMENSION
%
msh
,
atoms
%
ntype
,
input
%
jspins
)
)
...
...
vgen/vgen_xcpot.F90
View file @
426dfe3d
...
...
@@ -65,10 +65,10 @@ CONTAINS
#endif
CALL
exc
%
init
_potden_types
(
stars
,
atoms
,
sphhar
,
vacuum
,
1
,
.false.
,
1
)
!one spin only
CALL
exc
%
init
(
stars
,
atoms
,
sphhar
,
vacuum
,
noco
,
1
,
1
)
!one spin only
ALLOCATE
(
exc
%
pw_w
(
stars
%
ng3
,
1
));
exc
%
pw_w
=
0.0
IF
(
PRESENT
(
results
))
THEN
CALL
veff
%
init
(
stars
,
atoms
,
sphhar
,
vacuum
,
input
%
jspins
,
.FALSE.
,
1
)
CALL
veff
%
init
(
stars
,
atoms
,
sphhar
,
vacuum
,
noco
,
input
%
jspins
,
1
)
#ifndef CPP_OLDINTEL
ALLOCATE
(
veff
%
pw_w
,
mold
=
veff
%
pw
)
#else
...
...
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