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fleur
fleur
Commits
9bbce6c3
Commit
9bbce6c3
authored
Sep 14, 2017
by
Daniel Wortmann
Browse files
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Fixed last commit
parent
891d6fda
Changes
12
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12 changed files
with
20 additions
and
30 deletions
+20
-30
eigen/vec_for_lo.f90
eigen/vec_for_lo.f90
+1
-1
global/types.F90
global/types.F90
+2
-8
init/inped.F90
init/inped.F90
+2
-2
io/r_inpXML.F90
io/r_inpXML.F90
+1
-1
io/rw_symfile.f
io/rw_symfile.f
+0
-4
mpi/mpi_bc_all.F90
mpi/mpi_bc_all.F90
+2
-2
optional/atom2.f90
optional/atom2.f90
+1
-1
optional/stden.f90
optional/stden.f90
+1
-1
vgen/visxc.f90
vgen/visxc.f90
+2
-2
vgen/vmtxc.f90
vgen/vmtxc.f90
+2
-2
vgen/vmtxcg.F90
vgen/vmtxcg.F90
+2
-2
vgen/vvacxc.f90
vgen/vvacxc.f90
+4
-4
No files found.
eigen/vec_for_lo.f90
View file @
9bbce6c3
...
...
@@ -90,7 +90,7 @@ CONTAINS
cwork
(:,:,:,:)
=
CMPLX
(
0.0
,
0.0
)
enough
=
.FALSE.
DO
k
=
1
,
MIN
(
lapw
%
nv
(
1
),
lapw
%
nv
(
nintsp
))
IF
(
lapw
%
rk
(
k
,
iintsp
)
.LT.
eps
)
CYCLE
IF
(
ANY
(
lapw
%
rk
(
k
,:
nintsp
)
)
.LT.
eps
)
CYCLE
IF
(
.NOT.
enough
)
THEN
DO
iintsp
=
1
,
nintsp
...
...
global/types.F90
View file @
9bbce6c3
...
...
@@ -526,12 +526,7 @@ MODULE m_types
REAL
::
phi
END
TYPE
t_noco
TYPE
t_xcpot
INTEGER
::
icorr
INTEGER
::
igrd
REAL
::
gmaxxc
END
TYPE
t_xcpot
TYPE
t_input
LOGICAL
::
strho
...
...
@@ -554,7 +549,6 @@ MODULE m_types
REAL
::
epsdisp
!< minimal displacement. If all displacements are < epsdisp stop
REAL
::
epsforce
!< minimal force. If all forces <epsforce stop
INTEGER
::
isec1
INTEGER
::
krla
REAL
::
delgau
REAL
::
alpha
REAL
::
spinf
...
...
@@ -965,5 +959,5 @@ CONTAINS
ENDIF
END
SUBROUTINE
init_potden_simple
END
MODULE
m_types
init/inped.F90
View file @
9bbce6c3
...
...
@@ -256,9 +256,9 @@
ENDIF
xcpot
%
igrd
=
0
IF
(
xcpot
%
icorr
.GE.
6
)
xcpot
%
igrd
=
1
inpu
t
%
krla
=
0
xcpo
t
%
krla
=
0
IF
(
relcor
.EQ.
'relativistic'
)
THEN
inpu
t
%
krla
=
1
xcpo
t
%
krla
=
1
IF
(
xcpot
%
igrd
.EQ.
1
)
THEN
WRITE
(
6
,
'(18a,a4)'
)
'Use XC-potential: '
,
namex
WRITE
(
6
,
*
)
'only without relativistic corrections !'
...
...
io/r_inpXML.F90
View file @
9bbce6c3
...
...
@@ -1121,7 +1121,7 @@ SUBROUTINE r_inpXML(&
relcor
=
'relativistic'
END
IF
CALL
getXCParameters
(
namex
,
l_relcor
,
xcpot
%
icorr
,
xcpot
%
igrd
,
inpu
t
%
krla
,
hybrid
%
l_hybrid
)
CALL
getXCParameters
(
namex
,
l_relcor
,
xcpot
%
icorr
,
xcpot
%
igrd
,
xcpo
t
%
krla
,
hybrid
%
l_hybrid
)
IF
(
hybrid
%
l_hybrid
)
ALLOCATE
(
hybrid
%
lcutm1
(
atoms
%
ntype
),
hybrid
%
lcutwf
(
atoms
%
ntype
),
hybrid
%
select1
(
4
,
atoms
%
ntype
))
...
...
io/rw_symfile.f
View file @
9bbce6c3
...
...
@@ -107,10 +107,6 @@
tau
(
i
,
n
)
=
-2.
/
3.
ENDIF
IF
(
ABS
(
tau
(
i
,
n
))
>
0.00001
)
THEN
IF
(
ABS
(
ABS
(
tau
(
i
,
n
))
-0.5
)
>
0.00001
)
THEN
CALL
juDFT_error
(
"complex :: phases not fully tested!"
+
,
calledby
=
"rw_symfile"
)
ENDIF
ENDIF
ENDDO
ENDDO
...
...
mpi/mpi_bc_all.F90
View file @
9bbce6c3
...
...
@@ -48,7 +48,7 @@ CONTAINS
EXTERNAL
MPI_BCAST
IF
(
mpi
%
irank
.EQ.
0
)
THEN
i
(
1
)
=
1
;
i
(
2
)
=
input
%
coretail_lmax
;
i
(
3
)
=
atoms
%
ntype
;
i
(
4
)
=
inpu
t
%
krla
;
i
(
5
)
=
1
;
i
(
6
)
=
input
%
isec1
i
(
1
)
=
1
;
i
(
2
)
=
input
%
coretail_lmax
;
i
(
3
)
=
atoms
%
ntype
;
i
(
4
)
=
xcpo
t
%
krla
;
i
(
5
)
=
1
;
i
(
6
)
=
input
%
isec1
i
(
7
)
=
stars
%
ng2
;
i
(
8
)
=
stars
%
ng3
;
i
(
9
)
=
vacuum
%
nmz
;
i
(
10
)
=
vacuum
%
nmzxy
;
i
(
11
)
=
obsolete
%
lepr
i
(
12
)
=
input
%
jspins
;
i
(
13
)
=
vacuum
%
nvac
;
i
(
14
)
=
input
%
itmax
;
i
(
15
)
=
sliceplot
%
kk
;
i
(
16
)
=
vacuum
%
layers
i
(
17
)
=
sliceplot
%
nnne
;
i
(
18
)
=
banddos
%
ndir
;
i
(
19
)
=
stars
%
mx1
;
i
(
20
)
=
stars
%
mx2
;
i
(
21
)
=
stars
%
mx3
...
...
@@ -88,7 +88,7 @@ CONTAINS
input
%
jspins
=
i
(
12
)
;
vacuum
%
nvac
=
i
(
13
)
;
input
%
itmax
=
i
(
14
)
;
sliceplot
%
kk
=
i
(
15
)
;
vacuum
%
layers
=
i
(
16
)
stars
%
ng2
=
i
(
7
)
;
stars
%
ng3
=
i
(
8
)
;
vacuum
%
nmz
=
i
(
9
)
;
vacuum
%
nmzxy
=
i
(
10
)
;
obsolete
%
lepr
=
i
(
11
)
atoms
%
ntype
=
i
(
3
)
;
input
%
isec1
=
i
(
6
)
;
banddos
%
orbCompAtom
=
i
(
38
)
input
%
coretail_lmax
=
i
(
2
)
;
inpu
t
%
krla
=
i
(
4
)
;
input
%
kcrel
=
i
(
39
)
input
%
coretail_lmax
=
i
(
2
)
;
xcpo
t
%
krla
=
i
(
4
)
;
input
%
kcrel
=
i
(
39
)
!
CALL
MPI_BCAST
(
r
,
SIZE
(
r
),
MPI_DOUBLE_PRECISION
,
0
,
mpi
%
mpi_comm
,
ierr
)
rdum
=
aMix_VHSE
(
r
(
27
)
);
rdum
=
omega_VHSE
(
r
(
28
)
)
...
...
optional/atom2.f90
View file @
9bbce6c3
...
...
@@ -221,7 +221,7 @@
ENDDO
IF
((
xcpot
%
igrd
.EQ.
0
)
.AND.
(
xcpot
%
icorr
.NE.
-1
))
THEN
!
CALL
vxcall
(
6
,
xcpot
%
icorr
,
inpu
t
%
krla
,
input
%
jspins
,&
CALL
vxcall
(
6
,
xcpot
%
icorr
,
xcpo
t
%
krla
,
input
%
jspins
,&
&
size
(
vx
,
1
),
jrc
,
rhoss
,&
&
vx
,
vxc
)
!
...
...
optional/stden.f90
View file @
9bbce6c3
...
...
@@ -393,7 +393,7 @@
ENDDO
CALL
qsf
(
vacuum
%
delz
,
sigm
,
vacpar
(
ivac
),
vacuum
%
nmz
,
0
)
denz1
(
1
)
=
rht
(
1
,
ivac
,
ispin
)
! get estimate for potential at
CALL
vxcall
(
6
,
icorr_dummy
,
inpu
t
%
krla
,
1
,&
! vacuum boundary&
CALL
vxcall
(
6
,
icorr_dummy
,
xcpo
t
%
krla
,
1
,&
! vacuum boundary&
&
1
,
1
,
denz1
,&
&
vacxpot
,
vacpot
)
! seems to be the best choice for 1D not to substract vacpar
...
...
vgen/visxc.f90
View file @
9bbce6c3
...
...
@@ -88,7 +88,7 @@
!
nt
=
ifftd
CALL
vxcall
&
&
(
6
,
xcpot
%
icorr
,
inpu
t
%
krla
,
input
%
jspins
,&
&
(
6
,
xcpot
%
icorr
,
xcpo
t
%
krla
,
input
%
jspins
,&
&
ifftd
,
nt
,
af3
,&
&
vx
,
vxc
)
...
...
@@ -133,7 +133,7 @@
! calculate the ex.-cor energy density in real space
!
CALL
excall
&
&
(
6
,
xcpot
%
icorr
,
inpu
t
%
krla
,
input
%
jspins
,&
&
(
6
,
xcpot
%
icorr
,
xcpo
t
%
krla
,
input
%
jspins
,&
&
ifftd
,
nt
,
af3
,&
&
exc
)
...
...
vgen/vmtxc.f90
View file @
9bbce6c3
...
...
@@ -94,7 +94,7 @@ CONTAINS
ENDDO
! calculate the ex.-cor. potential
!
CALL
vxcall
(
6
,
xcpot
%
icorr
,
inpu
t
%
krla
,
input
%
jspins
,
nsp
,
nsp
,
rhoxc
,
vx
,
vxc
)
CALL
vxcall
(
6
,
xcpot
%
icorr
,
xcpo
t
%
krla
,
input
%
jspins
,
nsp
,
nsp
,
rhoxc
,
vx
,
vxc
)
! ----> now determine the corresponding potential number
DO
js
=
1
,
input
%
jspins
!
...
...
@@ -131,7 +131,7 @@ CONTAINS
!
! calculate the ex.-cor energy density
!
CALL
excall
(
6
,
xcpot
%
icorr
,
inpu
t
%
krla
,
input
%
jspins
,
nsp
,
nsp
,
rhoxc
,
exc
)
CALL
excall
(
6
,
xcpot
%
icorr
,
xcpo
t
%
krla
,
input
%
jspins
,
nsp
,
nsp
,
rhoxc
,
exc
)
END
IF
! ----> now determine the corresponding energy density number
!
...
...
vgen/vmtxcg.F90
View file @
9bbce6c3
...
...
@@ -301,7 +301,7 @@ CONTAINS
IF
(
mpi
%
irank
==
0
)
THEN
IF
(
mod
(
jr
,
1000
)
.eq.
0
)&
&
WRITE
(
6
,
'(/
''
9999ic,kr,stars%ig,js,nsp,iwb=
''
,5i5,l3/&
&
''
ch
''
/(10d15.7))'
)
xcpot
%
icorr
,
inpu
t
%
krla
,
xcpot
%
igrd
,
input
%
jspins
,&
&
''
ch
''
/(10d15.7))'
)
xcpot
%
icorr
,
xcpo
t
%
krla
,
xcpot
%
igrd
,
input
%
jspins
,&
&
nsp
,
lwbc
,((
ch
(
k
,
js
),
k
=
1
,
nsp
),
js
=
1
,
input
%
jspins
)
ENDIF
!irank==0
...
...
@@ -374,7 +374,7 @@ CONTAINS
IF
(
mpi
%
irank
==
0
)
THEN
IF
(
mod
(
jr
,
2500
)
.EQ.
0
)&
&
WRITE
(
6
,
'(/
''
9999ic,kr,stars%ig,js,nsp=
''
,5i5/&
&
''
ch
''
/(10d15.7))'
)
xcpot
%
icorr
,
inpu
t
%
krla
,
xcpot
%
igrd
,
input
%
jspins
,&
&
''
ch
''
/(10d15.7))'
)
xcpot
%
icorr
,
xcpo
t
%
krla
,
xcpot
%
igrd
,
input
%
jspins
,&
&
nsp
,((
ch
(
k
,
js
),
k
=
1
,
nsp
),
js
=
1
,
input
%
jspins
)
ENDIF
!irank==0
...
...
vgen/vvacxc.f90
View file @
9bbce6c3
...
...
@@ -106,7 +106,7 @@ CONTAINS
! calculate the exchange-correlation potential in real space
!
CALL
vxcall
&
&
(
6
,
xcpot
%
icorr
,
inpu
t
%
krla
,
input
%
jspins
,&
&
(
6
,
xcpot
%
icorr
,
xcpo
t
%
krla
,
input
%
jspins
,&
&
ifftd2
,
nt
,
af2
,&
&
vx
,
vxc
)
...
...
@@ -138,7 +138,7 @@ CONTAINS
!
IF
(
input
%
total
)
THEN
CALL
excall
&
&
(
6
,
xcpot
%
icorr
,
inpu
t
%
krla
,
input
%
jspins
,&
&
(
6
,
xcpot
%
icorr
,
xcpo
t
%
krla
,
input
%
jspins
,&
&
ifftd2
,
nt
,
af2
,&
&
exc
)
!
...
...
@@ -180,7 +180,7 @@ CONTAINS
ENDDO
CALL
vxcall
&
&
(
6
,
xcpot
%
icorr
,
inpu
t
%
krla
,
input
%
jspins
,&
&
(
6
,
xcpot
%
icorr
,
xcpo
t
%
krla
,
input
%
jspins
,&
&
vacuum
%
nmzd
,
nmzdiff
,
af2
,&
&
vxz
,
vxcz
)
!+gu
...
...
@@ -198,7 +198,7 @@ CONTAINS
!
IF
(
input
%
total
)
THEN
CALL
excall
&
&
(
6
,
xcpot
%
icorr
,
inpu
t
%
krla
,
input
%
jspins
,&
&
(
6
,
xcpot
%
icorr
,
xcpo
t
%
krla
,
input
%
jspins
,&
&
vacuum
%
nmzd
,
nmzdiff
,
af2
,&
&
excz
(
vacuum
%
nmzxy
+1
,
ivac
))
END
IF
...
...
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