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fleur
fleur
Commits
5cc9beb2
Commit
5cc9beb2
authored
Jun 21, 2016
by
Daniel Wortmann
Browse files
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Browse Files
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Plain Diff
Removed variables nwd and nwdd from type definition and all code
parent
806bf5e6
Changes
15
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Inline
Side-by-side
Showing
15 changed files
with
75 additions
and
110 deletions
+75
-110
global/types.F90
global/types.F90
+0
-2
init/dimen7.F90
init/dimen7.F90
+2
-3
init/dimens.F90
init/dimens.F90
+12
-20
init/first_glance.f
init/first_glance.f
+4
-4
init/initParallelProcesses.F90
init/initParallelProcesses.F90
+1
-1
init/inped.F90
init/inped.F90
+4
-5
init/inpeig_dim.f90
init/inpeig_dim.f90
+5
-12
init/parawrite.f90
init/parawrite.f90
+2
-3
init/setup.f90
init/setup.f90
+1
-1
inpgen/set_inp.f90
inpgen/set_inp.f90
+1
-1
io/r_inpXML.F90
io/r_inpXML.F90
+2
-5
io/rw_inp.f90
io/rw_inp.f90
+21
-27
main/fleur.F90
main/fleur.F90
+2
-6
main/fleur_init.F90
main/fleur_init.F90
+0
-2
mpi/mpi_bc_all.F90
mpi/mpi_bc_all.F90
+18
-18
No files found.
global/types.F90
View file @
5cc9beb2
...
...
@@ -612,8 +612,6 @@
END
TYPE
TYPE
t_obsolete
INTEGER
::
nwdd
INTEGER
::
nwd
INTEGER
::
lpr
INTEGER
::
lepr
LOGICAL
::
form66
...
...
init/dimen7.F90
View file @
5cc9beb2
...
...
@@ -88,13 +88,12 @@
!
INQUIRE
(
file
=
'inp'
,
exist
=
l_inpexist
)
IF
(
.not.
l_inpexist
)
THEN
CALL
juDFT_error
(
"no inp- or input-file found!"
,
calledby
&
&
=
"dimen7"
)
CALL
juDFT_error
(
"no inp- or input-file found!"
,
calledby
=
"dimen7"
)
ENDIF
!
!---> determine ntype,nop,natd,nwdd,nlod and layerd
!
CALL
first_glance
(
atoms
%
ntype
,
sym
%
nop
,
atoms
%
natd
,
obsolete
%
nwdd
,
atoms
%
nlod
,
vacuum
%
layerd
,&
CALL
first_glance
(
atoms
%
ntype
,
sym
%
nop
,
atoms
%
natd
,
atoms
%
nlod
,
vacuum
%
layerd
,&
input
%
itmax
,
l_kpts
,
l_qpts
,
l_gamma
,
kpts
%
nkpt
,
kpts
%
nmop
,
jij
%
nqpt
,
nmopq
)
atoms
%
ntypd
=
atoms
%
ntype
atoms
%
nlod
=
max
(
atoms
%
nlod
,
1
)
...
...
init/dimens.F90
View file @
5cc9beb2
...
...
@@ -98,11 +98,10 @@
1006
FORMAT
(
6x
,
'parameter (vacuum%nmzd='
,
i3
,
',vacuum%nmzxyd='
,
i3
,
')'
)
READ
(
1
,
*
,
ERR
=
200
,
END
=
200
)
READ
(
1
,
909
,
ERR
=
200
,
END
=
200
)
dimension
%
nvd
,
dimension
%
nv2d
,
obsolete
%
nwdd
,
kpts
%
nkptd
IF
(
mpi
%
irank
.EQ.
0
)
WRITE
(
6
,
1009
)
dimension
%
nvd
,
dimension
%
nv2d
,
obsolete
%
nwdd
,
kpts
%
nkptd
READ
(
1
,
909
,
ERR
=
200
,
END
=
200
)
dimension
%
nvd
,
dimension
%
nv2d
,
kpts
%
nkptd
IF
(
mpi
%
irank
.EQ.
0
)
WRITE
(
6
,
1009
)
dimension
%
nvd
,
dimension
%
nv2d
,
1
,
kpts
%
nkptd
909
FORMAT
(
21x
,
i5
,
6x
,
i4
,
6x
,
i1
,
7x
,
i5
,
6x
,
i4
)
1009
FORMAT
(
6x
,
'parameter (dimension%nvd='
,
i5
,
',dimension%nv2d='
,
i4
,
',obsolete%nwdd='
,
&
&
i1
,
',kpts%nkptd='
,
i5
,
')'
)
1009
FORMAT
(
6x
,
'parameter (nvd='
,
i5
,
',nv2d='
,
i4
,
',nwdd=1'
,
',nkptd='
,
i5
,
')'
)
READ
(
1
,
*
,
ERR
=
200
,
END
=
200
)
READ
(
1
,
911
,
ERR
=
200
,
END
=
200
)
dimension
%
neigd
,
dimension
%
neigd
...
...
@@ -162,23 +161,16 @@
WRITE
(
6
,
*
)
CALL
first_glance
(&
&
n1
,
n2
,
n3
,
n
4
,
n
5
,
n6
,
input
%
itmax
,&
&
n1
,
n2
,
n3
,
n5
,
n6
,
input
%
itmax
,&
&
l_kpts
,
l_qpts
,
ldum
,
n7
,
n8
,
n9
,
n10
)
!
IF
(
n1
>
atoms
%
ntypd
)
CALL
juDFT_error
(
"atoms%ntypd too small in fl7para"
&
&
,
calledby
=
"dimens"
)
IF
(
n1
>
atoms
%
ntypd
)
CALL
juDFT_error
(
"atoms%ntypd too small in fl7para"
,
calledby
=
"dimens"
)
IF
(
n2
.LT.
24
)
THEN
IF
(
n2
>
sym
%
nop
)
CALL
juDFT_error
(
"sym%nop too small in fl7para"
&
&
,
calledby
=
"dimens"
)
IF
(
n2
>
sym
%
nop
)
CALL
juDFT_error
(
"sym%nop too small in fl7para"
,
calledby
=
"dimens"
)
ENDIF
IF
(
n3
>
atoms
%
natd
)
CALL
juDFT_error
(
"atoms%natd too small in fl7para"
&
&
,
calledby
=
"dimens"
)
IF
(
n4
>
obsolete
%
nwdd
)
CALL
juDFT_error
(
"obsolete%nwdd too small in fl7para"
&
&
,
calledby
=
"dimens"
)
IF
(
n5
>
atoms
%
nlod
)
CALL
juDFT_error
(
"atoms%nlod too small in fl7para"
&
&
,
calledby
=
"dimens"
)
IF
(
n6
>
vacuum
%
layerd
)
CALL
juDFT_error
(
"vacuum%layerd too small in fl7para"
&
&
,
calledby
=
"dimens"
)
IF
(
n3
>
atoms
%
natd
)
CALL
juDFT_error
(
"atoms%natd too small in fl7para"
,
calledby
=
"dimens"
)
IF
(
n5
>
atoms
%
nlod
)
CALL
juDFT_error
(
"atoms%nlod too small in fl7para"
,
calledby
=
"dimens"
)
IF
(
n6
>
vacuum
%
layerd
)
CALL
juDFT_error
(
"vacuum%layerd too small in fl7para"
,
calledby
=
"dimens"
)
IF
((
.not.
l_kpts
)
.OR.
(
.not.
l_qpts
))
GOTO
201
ENDIF
...
...
@@ -198,7 +190,7 @@
WRITE
(
6
,
*
)
' invoking dimen7... '
!call first_glance to generate k-points
CALL
first_glance
(&
&
n1
,
n2
,
n3
,
n
4
,
n
5
,
n6
,
input
%
itmax
,&
&
n1
,
n2
,
n3
,
n5
,
n6
,
input
%
itmax
,&
&
l_kpts
,
l_qpts
,
ldum
,
n7
,
n8
,
n9
,
n10
)
CALL
dimen7
(&
&
input
,
sym
,
stars
,
atoms
,
sphhar
,&
...
...
@@ -210,14 +202,14 @@
#ifdef CPP_MPI
i_vec
=
(/
sym
%
nop
,
stars
%
k1d
,
stars
%
k2d
,
stars
%
k3d
,
stars
%
n3d
,
stars
%
n2d
,
stars
%
kq1d
,
stars
%
kq2d
,
stars
%
kq3d
,
stars
%
kxc1d
,
stars
%
kxc2d
,
stars
%
kxc3d
&
&
,
atoms
%
ntypd
,
atoms
%
natd
,
atoms
%
jmtd
,
sphhar
%
ntypsd
,
sphhar
%
nlhd
,
sphhar
%
memd
,
atoms
%
lmaxd
,
dimension
%
jspd
,
vacuum
%
nvacd
,
dimension
%
nvd
,
dimension
%
nv2d
&
&
,
obsolete
%
nwdd
,
kpts
%
nkptd
,
dimension
%
nstd
,
dimension
%
neigd
,
dimension
%
msh
,
dimension
%
ncvd
,
vacuum
%
layerd
,
atoms
%
nlod
,
atoms
%
llod
,
input
%
itmax
/)
&
,
1
,
kpts
%
nkptd
,
dimension
%
nstd
,
dimension
%
neigd
,
dimension
%
msh
,
dimension
%
ncvd
,
vacuum
%
layerd
,
atoms
%
nlod
,
atoms
%
llod
,
input
%
itmax
/)
CALL
MPI_BCAST
(
i_vec
,
33
,
MPI_INTEGER
,
0
,
mpi
%
Mpi_comm
,
ierr
)
sym
%
nop
=
i_vec
(
1
);
stars
%
k1d
=
i_vec
(
2
);
stars
%
k2d
=
i_vec
(
3
);
stars
%
k3d
=
i_vec
(
4
);
stars
%
n3d
=
i_vec
(
5
)
stars
%
n2d
=
i_vec
(
6
);
stars
%
kq1d
=
i_vec
(
7
);
stars
%
kq2d
=
i_vec
(
8
);
stars
%
kq3d
=
i_vec
(
9
)
stars
%
kxc1d
=
i_vec
(
10
);
stars
%
kxc2d
=
i_vec
(
11
);
stars
%
kxc3d
=
i_vec
(
12
)
atoms
%
ntypd
=
i_vec
(
13
);
atoms
%
natd
=
i_vec
(
14
);
atoms
%
jmtd
=
i_vec
(
15
);
sphhar
%
ntypsd
=
i_vec
(
16
)
sphhar
%
nlhd
=
i_vec
(
17
);
sphhar
%
memd
=
i_vec
(
18
);
atoms
%
lmaxd
=
i_vec
(
19
);
dimension
%
jspd
=
i_vec
(
20
)
vacuum
%
nvacd
=
i_vec
(
21
);
dimension
%
nvd
=
i_vec
(
22
);
dimension
%
nv2d
=
i_vec
(
23
)
;
obsolete
%
nwdd
=
i_vec
(
24
)
vacuum
%
nvacd
=
i_vec
(
21
);
dimension
%
nvd
=
i_vec
(
22
);
dimension
%
nv2d
=
i_vec
(
23
)
kpts
%
nkptd
=
i_vec
(
25
);
dimension
%
nstd
=
i_vec
(
26
);
dimension
%
neigd
=
i_vec
(
27
);
dimension
%
msh
=
i_vec
(
28
)
dimension
%
ncvd
=
i_vec
(
29
);
vacuum
%
layerd
=
i_vec
(
30
);
atoms
%
nlod
=
i_vec
(
31
);
atoms
%
llod
=
i_vec
(
32
)
input
%
itmax
=
i_vec
(
33
)
...
...
init/first_glance.f
View file @
5cc9beb2
...
...
@@ -5,14 +5,14 @@ c reads the part of the input file that is necessary to call rw_inp
c
CONTAINS
SUBROUTINE
first_glance
(
<
ntype
,
nop
,
nat
,
n
wdd
,
n
lod
,
layerd
,
itmax
,
<
ntype
,
nop
,
nat
,
nlod
,
layerd
,
itmax
,
<
l_kpts
,
l_qpts
,
l_gamma
,
nkpt
,
nmop
,
nqpt
,
<
nmopq
)
USE
m_symdata
,
ONLY
:
nammap
,
ord2
,
l_c2
IMPLICIT
NONE
INTEGER
,
INTENT
(
OUT
)
::
ntype
,
nop
,
nat
,
n
wdd
,
n
lod
,
layerd
,
itmax
INTEGER
,
INTENT
(
OUT
)
::
ntype
,
nop
,
nat
,
nlod
,
layerd
,
itmax
INTEGER
,
INTENT
(
OUT
)
::
nkpt
,
nmop
(
3
),
nqpt
,
nmopq
(
3
)
LOGICAL
,
INTENT
(
OUT
)
::
l_kpts
,
l_qpts
,
l_gamma
...
...
@@ -98,9 +98,9 @@ c
line
=
line
+
1
READ
(
5
,
*
)
line
=
line
+
1
READ
(
5
,
'(i3)'
,
END
=
99
,
ERR
=
99
)
nwdd
READ
(
5
,
*
)
line
=
line
+
1
DO
n
=
1
,
nwdd
DO
n
=
1
,
1
!
nwdd
READ
(
5
,
*
)
line
=
line
+
1
READ
(
5
,
*
)
...
...
init/initParallelProcesses.F90
View file @
5cc9beb2
...
...
@@ -70,7 +70,7 @@ SUBROUTINE initParallelProcesses(atoms,vacuum,input,stars,sliceplot,banddos,&
CALL
MPI_BCAST
(
oneD
%
odd
%
n2d
,
1
,
MPI_INTEGER
,
0
,
mpi
%
mpi_comm
,
ierr
)
CALL
MPI_BCAST
(
oneD
%
odd
%
nop
,
1
,
MPI_INTEGER
,
0
,
mpi
%
mpi_comm
,
ierr
)
CALL
MPI_BCAST
(
oneD
%
odd
%
nn2d
,
1
,
MPI_INTEGER
,
0
,
mpi
%
mpi_comm
,
ierr
)
CALL
MPI_BCAST
(
obsolete
%
nwdd
,
1
,
MPI_INTEGER
,
0
,
mpi
%
mpi_comm
,
ierr
)
!
CALL MPI_BCAST(obsolete%nwdd,1,MPI_INTEGER,0,mpi%mpi_comm,ierr)
CALL
MPI_BCAST
(
jij
%
nqptd
,
1
,
MPI_INTEGER
,
0
,
mpi
%
mpi_comm
,
ierr
)
IF
(
mpi
%
irank
.NE.
0
)
THEN
...
...
init/inped.F90
View file @
5cc9beb2
...
...
@@ -60,7 +60,7 @@
! .. Local Scalars ..
REAL
dr
,
dtild
,
r
,
kmax1
,
dvac1
,
zp
,
scale
INTEGER
i
,
iz
,
j
,
n
,
n1
,
na
,
n
w
,
n
tst
,
nn
,
ios
INTEGER
i
,
iz
,
j
,
n
,
n1
,
na
,
ntst
,
nn
,
ios
LOGICAL
l_gga
,
l_test
,
l_vca
CHARACTER
(
len
=
2
)
::
str_up
,
str_do
CHARACTER
(
len
=
4
)
::
namex
...
...
@@ -439,11 +439,10 @@
!---> nwd = number of energy windows; lepr = 0 (1) for energy
!---> parameters given on absolute (floating) scale
WRITE
(
16
,
FMT
=*
)
'nwd='
,
obsolete
%
nwd
,
'lepr='
,
obsolete
%
lepr
IF
(
obsolete
%
nwd
>
1
)
CALL
juDFT_error
(
"Multiple windows no longer supported"
,
calledby
=
"inped"
)
WRITE
(
16
,
FMT
=*
)
'nwd='
,
1
,
'lepr='
,
obsolete
%
lepr
if
(
all
(
obsolete
%
lepr
.ne.
(/
0
,
1
/)))
call
judft_error
(
"Wrong choice of lepr"
,
calledby
=
"inped"
)
WRITE
(
6
,
FMT
=
8320
)
pmod
(
obsolete
%
lpr
),
obsolete
%
form66
,
input
%
l_f
,
input
%
eonly
,
obsolete
%
nwd
,
llr
(
obsolete
%
lepr
)
WRITE
(
16
,
FMT
=
8320
)
pmod
(
obsolete
%
lpr
),
obsolete
%
form66
,
input
%
l_f
,
input
%
eonly
,
obsolete
%
nwd
,
llr
(
obsolete
%
lepr
)
WRITE
(
6
,
FMT
=
8320
)
pmod
(
obsolete
%
lpr
),
obsolete
%
form66
,
input
%
l_f
,
input
%
eonly
,
1
,
llr
(
obsolete
%
lepr
)
WRITE
(
16
,
FMT
=
8320
)
pmod
(
obsolete
%
lpr
),
obsolete
%
form66
,
input
%
l_f
,
input
%
eonly
,
1
,
llr
(
obsolete
%
lepr
)
WRITE
(
6
,
FMT
=
8330
)
atoms
%
ntype
,
(
atoms
%
lnonsph
(
n
),
n
=
1
,
atoms
%
ntype
)
WRITE
(
16
,
FMT
=
8330
)
atoms
%
ntype
,
(
atoms
%
lnonsph
(
n
),
n
=
1
,
atoms
%
ntype
)
8320
FORMAT
(
1x
,
/
,
/
,
/
,
' input of parameters for eigenvalues:'
,
/
,
t5
,
&
...
...
init/inpeig_dim.f90
View file @
5cc9beb2
...
...
@@ -5,9 +5,7 @@
! m. weinert jan. 1987
!*********************************************************************
CONTAINS
SUBROUTINE
inpeig_dim
(&
&
input
,
obsolete
,
cell
,
noco
,&
&
oneD
,
jij
,
kpts
,
dimension
,
stars
)
SUBROUTINE
inpeig_dim
(
input
,
obsolete
,
cell
,
noco
,
oneD
,
jij
,
kpts
,
dimension
,
stars
)
USE
m_constants
,
ONLY
:
pi_const
,
tpi_const
USE
m_types
...
...
@@ -24,13 +22,12 @@
TYPE
(
t_Jij
),
INTENT
(
INOUT
)
::
Jij
!-odim
!-odim
INTEGER
n
w
,
n
k
,
nq
,
i
,
nv
,
nv2
,
j
,
kq1
,
kq2
,
kq3
INTEGER
nk
,
nq
,
i
,
nv
,
nv2
,
j
,
kq1
,
kq2
,
kq3
REAL
s1
,
s2
,
scale
,
bk
(
3
)
LOGICAL
xyu
! ..
kpts
%
nkptd
=
0
;
dimension
%
nvd
=
0
;
dimension
%
nv2d
=
0
stars
%
kq1d
=
0
;
stars
%
kq2d
=
0
;
stars
%
kq3d
=
0
obsolete
%
nwd
=
obsolete
%
nwdd
!cell%aamat=matmul(transpose(cell%amat),cell%amat)
cell
%
bbmat
=
matmul
(
cell
%
bmat
,
transpose
(
cell
%
bmat
))
!
...
...
@@ -40,7 +37,6 @@
READ
(
113
,
*
)
jij
%
nqpt
ENDIF
OPEN
(
41
,
file
=
'kpts'
,
form
=
'formatted'
,
status
=
'old'
)
DO
nw
=
1
,
obsolete
%
nwd
!---> k-mesh: given in units of the reciprocal lattice basis vectors
!---> scale is a factor to make input easier (default=1.0). k-pt
...
...
@@ -112,12 +108,9 @@
dimension
%
nv2d
=
max
(
dimension
%
nv2d
,
nv2
)
ENDDO
! k=pts
IF
(
nw
==
obsolete
%
nwd
)
THEN
REWIND
(
41
)
READ
(
41
,
*
)
ENDIF
ENDDO
! q-pts
ENDDO
! windows
REWIND
(
41
)
READ
(
41
,
*
)
ENDDO
! q-pts
IF
(
jij
%
l_J
)
THEN
CLOSE
(
113
)
...
...
init/parawrite.f90
View file @
5cc9beb2
...
...
@@ -65,10 +65,9 @@
!+gu
WRITE
(
6
,
'(6x,
''
3 & 2D planewaves, windows, k-points
''
)'
)
WRITE
(
6
,
8180
)
dimension
%
nvd
,
dimension
%
nv2d
,
obsolete
%
nwdd
,
kpts
%
nkptd
WRITE
(
6
,
8180
)
dimension
%
nvd
,
dimension
%
nv2d
,
kpts
%
nkptd
8180
FORMAT
(
6x
,
'parameter (nvd='
,
i5
,
',nv2d='
,
i4
,
',nwdd='
,
&
&
i1
,
',nkptd='
,
i5
,
')'
)
8180
FORMAT
(
6x
,
'parameter (nvd='
,
i5
,
',nv2d='
,
i4
,
',nwdd=1'
,
',nkptd='
,
i5
,
')'
)
WRITE
(
6
,
'(6x,
''
Number of (occupied) bands
''
)'
)
WRITE
(
6
,
8190
)
dimension
%
neigd
,
dimension
%
neigd
...
...
init/setup.f90
View file @
5cc9beb2
...
...
@@ -186,7 +186,7 @@
&
input
)
IF
(
input
%
gw
.GE.
1
)
CALL
write_gw
(&
&
atoms
%
ntype
,
sym
%
nop
,
obsolete
%
nwd
,
input
%
jspins
,
atoms
%
natd
,&
&
atoms
%
ntype
,
sym
%
nop
,
1
,
input
%
jspins
,
atoms
%
natd
,&
&
atoms
%
ncst
,
atoms
%
neq
,
atoms
%
lmax
,
sym
%
mrot
,
cell
%
amat
,
cell
%
bmat
,
input
%
rkmax
,&
&
atoms
%
taual
,
atoms
%
zatom
,
cell
%
vol
,
1.0
,
DIMENSION
%
neigd
,
atoms
%
lmaxd
,&
&
atoms
%
nlod
,
atoms
%
llod
,
atoms
%
nlo
,
atoms
%
llo
,
noco
%
l_soc
)
...
...
inpgen/set_inp.f90
View file @
5cc9beb2
...
...
@@ -146,7 +146,7 @@
noco
%
l_noco
=
noco
%
l_ss
;
jij
%
l_J
=
.false.
;
noco
%
soc_opt
(:)
=
.false.
;
input
%
jspins
=
1
obsolete
%
lpr
=
0
;
input
%
itmax
=
9
;
input
%
maxiter
=
99
;
input
%
imix
=
7
;
input
%
alpha
=
0.05
input
%
spinf
=
2.0
;
obsolete
%
lepr
=
0
sliceplot
%
kk
=
0
;
sliceplot
%
nnne
=
0
;
obsolete
%
nwd
=
1
;
vacuum
%
nstars
=
0
;
vacuum
%
nstm
=
0
sliceplot
%
kk
=
0
;
sliceplot
%
nnne
=
0
;
vacuum
%
nstars
=
0
;
vacuum
%
nstm
=
0
input
%
isec1
=
99
;
nu
=
5
;
vacuum
%
layerd
=
1
;
iofile
=
6
ALLOCATE
(
vacuum
%
izlay
(
vacuum
%
layerd
,
2
))
banddos
%
ndir
=
0
;
vacuum
%
layers
=
0
;
atoms
%
nflip
(:)
=
1
;
vacuum
%
izlay
(:,:)
=
0
...
...
io/r_inpXML.F90
View file @
5cc9beb2
...
...
@@ -89,7 +89,6 @@ SUBROUTINE r_inpXML(&
! ..
! .. Local Variables
REAL
::
scpos
,
zc
INTEGER
::
nw
INTEGER
ieq
,
i
,
k
,
na
,
n
,
ii
REAL
s3
,
ah
,
a
,
hs2
,
rest
LOGICAL
l_hyb
,
l_sym
,
ldum
...
...
@@ -280,8 +279,7 @@ SUBROUTINE r_inpXML(&
CALL
ASSIGN_var
(
valueString
,
tempReal
)
END
DO
obsolete
%
nwdd
=
1
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
!!! Start of calculationSetup section
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
...
...
@@ -1843,7 +1841,6 @@ SUBROUTINE r_inpXML(&
kpts
%
nkptd
=
kpts
%
nkpt
dimension
%
nvd
=
0
;
dimension
%
nv2d
=
0
stars
%
kq1d
=
0
;
stars
%
kq2d
=
0
;
stars
%
kq3d
=
0
obsolete
%
nwd
=
obsolete
%
nwdd
obsolete
%
l_u2f
=
.FALSE.
obsolete
%
l_f2u
=
.FALSE.
!cell%aamat=matmul(transpose(cell%amat),cell%amat)
...
...
@@ -2163,7 +2160,7 @@ SUBROUTINE r_inpXML(&
CALL
prp_qfft
(
stars
,
cell
,
noco
,
input
)
IF
(
input
%
gw
.GE.
1
)
THEN
CALL
write_gw
(
atoms
%
ntype
,
sym
%
nop
,
obsolete
%
nwd
,
input
%
jspins
,
atoms
%
natd
,&
CALL
write_gw
(
atoms
%
ntype
,
sym
%
nop
,
1
,
input
%
jspins
,
atoms
%
natd
,&
atoms
%
ncst
,
atoms
%
neq
,
atoms
%
lmax
,
sym
%
mrot
,
cell
%
amat
,
cell
%
bmat
,
input
%
rkmax
,&
atoms
%
taual
,
atoms
%
zatom
,
cell
%
vol
,
1.0
,
DIMENSION
%
neigd
,
atoms
%
lmaxd
,&
atoms
%
nlod
,
atoms
%
llod
,
atoms
%
nlo
,
atoms
%
llo
,
noco
%
l_soc
)
...
...
io/rw_inp.f90
View file @
5cc9beb2
...
...
@@ -503,25 +503,22 @@
WRITE
(
6
,
FMT
=
chform
)
(
atoms
%
lnonsph
(
n
),
n
=
1
,
atoms
%
ntype
),(
hybrid
%
lcutwf
(
n
),
n
=
1
,
atoms
%
ntype
)
6010
FORMAT
(
25i3
)
!
READ
(
UNIT
=
5
,
FMT
=
6010
,
END
=
99
,
ERR
=
99
)
obsolete
%
nwd
,
obsolete
%
lepr
WRITE
(
6
,
9140
)
obsolete
%
nwd
,
obsolete
%
lepr
READ
(
UNIT
=
5
,
FMT
=
6010
,
END
=
99
,
ERR
=
99
)
nw
,
obsolete
%
lepr
IF
(
nw
.ne.
1
)
CALL
juDFT_error
(
"Multiple window calculations not supported"
)
WRITE
(
6
,
9140
)
nw
,
obsolete
%
lepr
!
zc
=
0.0
DO
nw
=
1
,
obsolete
%
nwd
READ
(
UNIT
=
5
,
FMT
=*
,
END
=
99
,
ERR
=
99
)
WRITE
(
6
,
'(a8,i2)'
)
'Window #'
,
nw
!
if
(
nw
>
1
)
call
judft_error
(
"Only single window calculations are supported"
)
READ
(
UNIT
=
5
,
FMT
=
6040
,
END
=
99
,
ERR
=
99
)&
&
input
%
ellow
,
input
%
elup
,
input
%
zelec
WRITE
(
6
,
9150
)
input
%
ellow
,
input
%
elup
,
input
%
zelec
6040
FORMAT
(
4f10.5
)
zc
=
zc
+
input
%
zelec
!
READ
(
UNIT
=
5
,
FMT
=
'(f10.5)'
,
END
=
99
,
ERR
=
99
)
input
%
rkmax
WRITE
(
6
,
FMT
=
'(f10.5,1x,A)'
)
input
%
rkmax
,
'=kmax'
ENDDO
READ
(
UNIT
=
5
,
FMT
=*
,
END
=
99
,
ERR
=
99
)
!WRITE (6,'(a8,i2)') 'Window #',nw
!
READ
(
UNIT
=
5
,
FMT
=
6040
,
END
=
99
,
ERR
=
99
)
input
%
ellow
,
input
%
elup
,
input
%
zelec
WRITE
(
6
,
9150
)
input
%
ellow
,
input
%
elup
,
input
%
zelec
6040
FORMAT
(
4f10.5
)
zc
=
zc
+
input
%
zelec
!
READ
(
UNIT
=
5
,
FMT
=
'(f10.5)'
,
END
=
99
,
ERR
=
99
)
input
%
rkmax
WRITE
(
6
,
FMT
=
'(f10.5,1x,A)'
)
input
%
rkmax
,
'=kmax'
READ
(
UNIT
=
5
,
FMT
=
8010
,
END
=
99
,
ERR
=
99
)
input
%
gauss
,
input
%
delgau
,
input
%
tria
WRITE
(
6
,
9160
)
input
%
gauss
,
input
%
delgau
,
input
%
tria
8010
FORMAT
(
6x
,
l1
,
f10.5
,
5x
,
l1
)
...
...
@@ -904,19 +901,16 @@
WRITE
(
5
,
FMT
=
chform
)
&
&
(
atoms
%
lnonsph
(
n
),
n
=
1
,
atoms
%
ntype
),(
hybrid
%
lcutwf
(
n
),
n
=
1
,
atoms
%
ntype
)
ELSE
WRITE
(
chntype
,
'(i3)'
)
atoms
%
ntype
chform
=
'('
//
chntype
//
'i3 )'
WRITE
(
5
,
FMT
=
chform
)
(
atoms
%
lnonsph
(
n
),
n
=
1
,
atoms
%
ntype
)
WRITE
(
chntype
,
'(i3)'
)
atoms
%
ntype
chform
=
'('
//
chntype
//
'i3 )'
WRITE
(
5
,
FMT
=
chform
)
(
atoms
%
lnonsph
(
n
),
n
=
1
,
atoms
%
ntype
)
END
IF
9140
FORMAT
(
25i3
)
WRITE
(
5
,
9140
)
obsolete
%
nwd
,
obsolete
%
lepr
DO
nw
=
1
,
obsolete
%
nwd
WRITE
(
5
,
'(a8,i2)'
)
'Window #'
,
nw
if
(
nw
>
1
)
CALL
judft_error
(
"Only single window calculations are supported"
)
WRITE
(
5
,
9150
)
input
%
ellow
,
input
%
elup
,
input
%
zelec
9150
FORMAT
(
4f10.5
)
WRITE
(
5
,
fmt
=
'(f10.5,1x,A)'
)
input
%
rkmax
,
'=kmax'
ENDDO
WRITE
(
5
,
9140
)
1
,
obsolete
%
lepr
WRITE
(
5
,
9150
)
input
%
ellow
,
input
%
elup
,
input
%
zelec
9150
FORMAT
(
4f10.5
)
WRITE
(
5
,
fmt
=
'(f10.5,1x,A)'
)
input
%
rkmax
,
'=kmax'
WRITE
(
5
,
9160
)
input
%
gauss
,
input
%
delgau
,
input
%
tria
9160
FORMAT
(
'gauss='
,
l1
,
f10.5
,
'tria='
,
l1
)
IF
(
noco
%
soc_opt
(
atoms
%
ntype
+1
))
THEN
...
...
main/fleur.F90
View file @
5cc9beb2
...
...
@@ -619,16 +619,12 @@
CALL
timestart
(
"determination of fermi energy"
)
IF
(
noco
%
l_soc
.AND.
(
.NOT.
noco
%
l_noco
)
)
THEN
DO
n
=
1
,
obsolete
%
nwd
input
%
zelec
=
input
%
zelec
*
2
ENDDO
input
%
zelec
=
input
%
zelec
*
2
CALL
fermie
(
eig_id
,
mpi
,
kpts
,
obsolete
,&
input
,
noco
,
enpara
%
epara_min
,
jij
,
cell
,
results
)
results
%
seigscv
=
results
%
seigscv
/
2
results
%
ts
=
results
%
ts
/
2
DO
n
=
1
,
obsolete
%
nwd
input
%
zelec
=
input
%
zelec
/
2
ENDDO
input
%
zelec
=
input
%
zelec
/
2
ELSE
CALL
fermie
(
eig_id
,
mpi
,
kpts
,
obsolete
,&
input
,
noco
,
enpara
%
epara_min
,
jij
,
cell
,
results
)
...
...
main/fleur_init.F90
View file @
5cc9beb2
...
...
@@ -488,8 +488,6 @@
END
DO
ELSE
IF
(
banddos
%
dos
.AND.
banddos
%
ndir
==
-3
)
THEN
IF
(
obsolete
%
nwd
/
=
1
)&
&
STOP
'orbital decomposed DOS only implemented for 1 window!'
CALL
gen_bz
(
kpts
,
sym
)
END
IF
ALLOCATE
(
hybrid
%
map
(
0
,
0
),
hybrid
%
tvec
(
0
,
0
,
0
),
hybrid
%
d_wgn2
(
0
,
0
,
0
,
0
))
...
...
mpi/mpi_bc_all.F90
View file @
5cc9beb2
...
...
@@ -42,7 +42,7 @@ CONTAINS
EXTERNAL
MPI_BCAST
IF
(
mpi
%
irank
.EQ.
0
)
THEN
i
(
1
)
=
1
;
i
(
2
)
=
obsolete
%
lpr
;
i
(
3
)
=
atoms
%
ntype
;
i
(
5
)
=
obsolete
%
nwd
;
i
(
6
)
=
input
%
isec1
i
(
1
)
=
1
;
i
(
2
)
=
obsolete
%
lpr
;
i
(
3
)
=
atoms
%
ntype
;
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
...
...
@@ -78,7 +78,7 @@ CONTAINS
sliceplot
%
nnne
=
i
(
17
)
;
banddos
%
ndir
=
i
(
18
)
;
stars
%
mx1
=
i
(
19
)
;
stars
%
mx2
=
i
(
20
)
;
stars
%
mx3
=
i
(
21
)
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
)
obsolete
%
lpr
=
i
(
2
)
;
atoms
%
ntype
=
i
(
3
)
;
obsolete
%
nwd
=
i
(
5
)
;
input
%
isec1
=
i
(
6
)
obsolete
%
lpr
=
i
(
2
)
;
atoms
%
ntype
=
i
(
3
)
;
input
%
isec1
=
i
(
6
)
!
CALL
MPI_BCAST
(
r
,
SIZE
(
r
),
MPI_DOUBLE_PRECISION
,
0
,
mpi
%
mpi_comm
,
ierr
)
rdum
=
aMix_VHSE
(
r
(
27
)
);
rdum
=
omega_VHSE
(
r
(
28
)
)
...
...
@@ -143,29 +143,29 @@ CONTAINS
n
=
(
2
*
stars
%
k1d
+1
)
*
(
2
*
stars
%
k2d
+1
)
*
(
2
*
stars
%
k3d
+1
)
CALL
MPI_BCAST
(
stars
%
ig
,
n
,
MPI_INTEGER
,
0
,
mpi
%
mpi_comm
,
ierr
)
CALL
MPI_BCAST
(
stars
%
rgphs
,
n
,
MPI_DOUBLE_COMPLEX
,
0
,
mpi
%
mpi_comm
,
ierr
)
CALL
MPI_BCAST
(
input
%
ellow
,
obsolete
%
nwdd
,
MPI_DOUBLE_PRECISION
,
0
,
mpi
%
mpi_comm
,
ierr
)
CALL
MPI_BCAST
(
input
%
elup
,
obsolete
%
nwdd
,
MPI_DOUBLE_PRECISION
,
0
,
mpi
%
mpi_comm
,
ierr
)
CALL
MPI_BCAST
(
input
%
rkmax
,
obsolete
%
nwdd
,
MPI_DOUBLE_PRECISION
,
0
,
mpi
%
mpi_comm
,
ierr
)
CALL
MPI_BCAST
(
input
%
ellow
,
1
,
MPI_DOUBLE_PRECISION
,
0
,
mpi
%
mpi_comm
,
ierr
)
CALL
MPI_BCAST
(
input
%
elup
,
1
,
MPI_DOUBLE_PRECISION
,
0
,
mpi
%
mpi_comm
,
ierr
)
CALL
MPI_BCAST
(
input
%
rkmax
,
1
,
MPI_DOUBLE_PRECISION
,
0
,
mpi
%
mpi_comm
,
ierr
)
CALL
MPI_BCAST
(
atoms
%
rmt
,
atoms
%
ntypd
,
MPI_DOUBLE_PRECISION
,
0
,
mpi
%
mpi_comm
,
ierr
)
CALL
MPI_BCAST
(
atoms
%
volmts
,
atoms
%
ntypd
,
MPI_DOUBLE_PRECISION
,
0
,
mpi
%
mpi_comm
,
ierr
)
CALL
MPI_BCAST
(
atoms
%
dx
,
atoms
%
ntypd
,
MPI_DOUBLE_PRECISION
,
0
,
mpi
%
mpi_comm
,
ierr
)
CALL
MPI_BCAST
(
stars
%
sk3
,
stars
%
n3d
,
MPI_DOUBLE_PRECISION
,
0
,
mpi
%
mpi_comm
,
ierr
)
CALL
MPI_BCAST
(
enpara
%
evac0
,
2
*
dimension
%
jspd
*
obsolete
%
nwdd
,
MPI_DOUBLE_PRECISION
,
0
,
mpi
%
mpi_comm
,
ierr
)
CALL
MPI_BCAST
(
enpara
%
evac0
,
2
*
dimension
%
jspd
*
1
,
MPI_DOUBLE_PRECISION
,
0
,
mpi
%
mpi_comm
,
ierr
)
CALL
MPI_BCAST
(
cell
%
amat
,
9
,
MPI_DOUBLE_PRECISION
,
0
,
mpi
%
mpi_comm
,
ierr
)
CALL
MPI_BCAST
(
cell
%
bmat
,
9
,
MPI_DOUBLE_PRECISION
,
0
,
mpi
%
mpi_comm
,
ierr
)
CALL
MPI_BCAST
(
cell
%
bbmat
,
9
,
MPI_DOUBLE_PRECISION
,
0
,
mpi
%
mpi_comm
,
ierr
)
CALL
MPI_BCAST
(
atoms
%
taual
,
3
*
atoms
%
natd
,
MPI_DOUBLE_PRECISION
,
0
,
mpi
%
mpi_comm
,
ierr
)
CALL
MPI_BCAST
(
atoms
%
pos
,
3
*
atoms
%
natd
,
MPI_DOUBLE_PRECISION
,
0
,
mpi
%
mpi_comm
,
ierr
)
CALL
MPI_BCAST
(
sym
%
tau
,
3
*
sym
%
nop
,
MPI_DOUBLE_PRECISION
,
0
,
mpi
%
mpi_comm
,
ierr
)
n
=
(
atoms
%
lmaxd
+1
)
*
atoms
%
ntypd
*
dimension
%
jspd
*
obsolete
%
nwdd
n
=
(
atoms
%
lmaxd
+1
)
*
atoms
%
ntypd
*
dimension
%
jspd
*
1
CALL
MPI_BCAST
(
enpara
%
el0
,
n
,
MPI_DOUBLE_PRECISION
,
0
,
mpi
%
mpi_comm
,
ierr
)
n
=
atoms
%
nlod
*
atoms
%
ntypd
*
dimension
%
jspd
CALL
MPI_BCAST
(
enpara
%
ello0
,
n
,
MPI_DOUBLE_PRECISION
,
0
,
mpi
%
mpi_comm
,
ierr
)
CALL
MPI_BCAST
(
atoms
%
rmsh
,
atoms
%
jmtd
*
atoms
%
ntypd
,
MPI_DOUBLE_PRECISION
,
0
,
mpi
%
mpi_comm
,
ierr
)
!
CALL
MPI_BCAST
(
kpts
%
nkpt
,
obsolete
%
nwdd
,
MPI_INTEGER
,
0
,
mpi
%
mpi_comm
,
ierr
)
CALL
MPI_BCAST
(
kpts
%
bk
,
3
*
kpts
%
nkptd
*
obsolete
%
nwdd
,
MPI_DOUBLE_PRECISION
,
0
,
mpi
%
mpi_comm
,
ierr
)
CALL
MPI_BCAST
(
kpts
%
wtkpt
,
kpts
%
nkptd
*
obsolete
%
nwdd
,
MPI_DOUBLE_PRECISION
,
0
,
mpi
%
mpi_comm
,
ierr
)
CALL
MPI_BCAST
(
kpts
%
nkpt
,
1
,
MPI_INTEGER
,
0
,
mpi
%
mpi_comm
,
ierr
)
CALL
MPI_BCAST
(
kpts
%
bk
,
3
*
kpts
%
nkptd
,
MPI_DOUBLE_PRECISION
,
0
,
mpi
%
mpi_comm
,
ierr
)
CALL
MPI_BCAST
(
kpts
%
wtkpt
,
kpts
%
nkptd
,
MPI_DOUBLE_PRECISION
,
0
,
mpi
%
mpi_comm
,
ierr
)
!
n
=
atoms
%
natd
*
sym
%
nop
...
...
@@ -174,23 +174,23 @@ CONTAINS
CALL
MPI_BCAST
(
sym
%
invarind
,
atoms
%
natd
,
MPI_INTEGER
,
0
,
mpi
%
mpi_comm
,
ierr
)
CALL
MPI_BCAST
(
sym
%
invtab
,
sym
%
nop
,
MPI_INTEGER
,
0
,
mpi
%
mpi_comm
,
ierr
)
CALL
MPI_BCAST
(
sym
%
invsatnr
,
atoms
%
natd
,
MPI_INTEGER
,
0
,
mpi
%
mpi_comm
,
ierr
)
CALL
MPI_BCAST
(
stars
%
kq2_fft
,
obsolete
%
nwdd
,
MPI_INTEGER
,
0
,
mpi
%
mpi_comm
,
ierr
)
CALL
MPI_BCAST
(
stars
%
kq3_fft
,
obsolete
%
nwdd
,
MPI_INTEGER
,
0
,
mpi
%
mpi_comm
,
ierr
)
CALL
MPI_BCAST
(
stars
%
kq2_fft
,
1
,
MPI_INTEGER
,
0
,
mpi
%
mpi_comm
,
ierr
)
CALL
MPI_BCAST
(
stars
%
kq3_fft
,
1
,
MPI_INTEGER
,
0
,
mpi
%
mpi_comm
,
ierr
)
CALL
MPI_BCAST
(
stars
%
kv2
,
2
*
stars
%
n2d
,
MPI_INTEGER
,
0
,
mpi
%
mpi_comm
,
ierr
)
CALL
MPI_BCAST
(
stars
%
kv3
,
3
*
stars
%
n3d
,
MPI_INTEGER
,
0
,
mpi
%
mpi_comm
,
ierr
)
CALL
MPI_BCAST
(
stars
%
ng3_fft
,
obsolete
%
nwdd
,
MPI_INTEGER
,
0
,
mpi
%
mpi_comm
,
ierr
)
CALL
MPI_BCAST
(
stars
%
ng2_fft
,
obsolete
%
nwdd
,
MPI_INTEGER
,
0
,
mpi
%
mpi_comm
,
ierr
)
CALL
MPI_BCAST
(
stars
%
kmxq_fft
,
obsolete
%
nwdd
,
MPI_INTEGER
,
0
,
mpi
%
mpi_comm
,
ierr
)
CALL
MPI_BCAST
(
stars
%
kmxq2_fft
,
obsolete
%
nwdd
,
MPI_INTEGER
,
0
,
mpi
%
mpi_comm
,
ierr
)
CALL
MPI_BCAST
(
stars
%
ng3_fft
,
1
,
MPI_INTEGER
,
0
,
mpi
%
mpi_comm
,
ierr
)
CALL
MPI_BCAST
(
stars
%
ng2_fft
,
1
,
MPI_INTEGER
,
0
,
mpi
%
mpi_comm
,
ierr
)
CALL
MPI_BCAST
(
stars
%
kmxq_fft
,
1
,
MPI_INTEGER
,
0
,
mpi
%
mpi_comm
,
ierr
)
CALL
MPI_BCAST
(
stars
%
kmxq2_fft
,
1
,
MPI_INTEGER
,
0
,
mpi
%
mpi_comm
,
ierr
)
CALL
MPI_BCAST
(
vacuum
%
izlay
,
vacuum
%
layerd
*
2
,
MPI_INTEGER
,
0
,
mpi
%
mpi_comm
,
ierr
)
CALL
MPI_BCAST
(
stars
%
nstr
,
stars
%
n3d
,
MPI_INTEGER
,
0
,
mpi
%
mpi_comm
,
ierr
)
CALL
MPI_BCAST
(
stars
%
nstr2
,
stars
%
n2d
,
MPI_INTEGER
,
0
,
mpi
%
mpi_comm
,
ierr
)
CALL
MPI_BCAST
(
stars
%
igfft
,
dimension
%
nn3d
*
2
,
MPI_INTEGER
,
0
,
mpi
%
mpi_comm
,
ierr
)
CALL
MPI_BCAST
(
stars
%
kq1_fft
,
obsolete
%
nwdd
,
MPI_INTEGER
,
0
,
mpi
%
mpi_comm
,
ierr
)
CALL
MPI_BCAST
(
stars
%
kq1_fft
,
1
,
MPI_INTEGER
,
0
,
mpi
%
mpi_comm
,
ierr
)
CALL
MPI_BCAST
(
stars
%
pgfft
,
dimension
%
nn3d
,
MPI_DOUBLE_PRECISION
,
0
,
mpi
%
mpi_comm
,
ierr
)
CALL
MPI_BCAST
(
atoms
%
zatom
,
atoms
%
ntypd
,
MPI_DOUBLE_PRECISION
,
0
,
mpi
%
mpi_comm
,
ierr
)
CALL
MPI_BCAST
(
input
%
efield
%
sig_b
,
2
,
MPI_DOUBLE_PRECISION
,
0
,
mpi
%
mpi_comm
,
ierr
)
CALL
MPI_BCAST
(
input
%
zelec
,
obsolete
%
nwdd
,
MPI_DOUBLE_PRECISION
,
0
,
mpi
%
mpi_comm
,
ierr
)
CALL
MPI_BCAST
(
input
%
zelec
,
1
,
MPI_DOUBLE_PRECISION
,
0
,
mpi
%
mpi_comm
,
ierr
)
CALL
MPI_BCAST
(
atoms
%
ncst
,
atoms
%
ntypd
,
MPI_INTEGER
,
0
,
mpi
%
mpi_comm
,
ierr
)
CALL
MPI_BCAST
(
atoms
%
nlo
,
atoms
%
ntypd
,
MPI_INTEGER
,
0
,
mpi
%
mpi_comm
,
ierr
)
n
=
atoms
%
nlod
*
atoms
%
ntypd
...
...
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