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fleur
fleur
Commits
e50a56e3
Commit
e50a56e3
authored
Feb 16, 2017
by
Daniel Wortmann
Browse files
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Merge branch 'develop' of
ssh://fleur-git/fleur
into develop
parents
ea759903
08d880c5
Changes
17
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Showing
17 changed files
with
58 additions
and
39 deletions
+58
-39
cmake/machines.sh
cmake/machines.sh
+10
-12
cmake/maschines/CLAIX.cmake
cmake/maschines/CLAIX.cmake
+0
-0
cmake/maschines/IFF.cmake
cmake/maschines/IFF.cmake
+0
-0
cmake/maschines/JUQUEEN/JUQEEN.cmake
cmake/maschines/JUQUEEN/JUQEEN.cmake
+0
-0
cmake/maschines/JURECA/JURECA.cmake
cmake/maschines/JURECA/JURECA.cmake
+0
-0
cmake/maschines/JURECA/JURECAGPU.cmake
cmake/maschines/JURECA/JURECAGPU.cmake
+11
-0
cmake/maschines/JURECA/intelsource.sh
cmake/maschines/JURECA/intelsource.sh
+4
-0
cmake/maschines/JURECA/pgisource.sh
cmake/maschines/JURECA/pgisource.sh
+2
-0
cmake/maschines/MARCONI.cmake
cmake/maschines/MARCONI.cmake
+0
-0
eigen_soc/eigenso.f90
eigen_soc/eigenso.f90
+1
-1
init/initParallelProcesses.F90
init/initParallelProcesses.F90
+0
-1
init/strgn.f90
init/strgn.f90
+17
-10
io/eig66_mem.F90
io/eig66_mem.F90
+0
-7
main/vgen.F90
main/vgen.F90
+1
-1
mix/metric.f90
mix/metric.f90
+2
-2
vgen/convol.f90
vgen/convol.f90
+9
-4
vgen/fleur_vdW.F90
vgen/fleur_vdW.F90
+1
-1
No files found.
cmake/machines.sh
View file @
e50a56e3
...
...
@@ -26,10 +26,10 @@ function configure_machine(){
echo
"All required modules load loaded"
else
echo
"You have to load the required modules"
echo
"
module load Python/2.7.12 CMake HDF5 ELPA/2016.05.003-hybrid
"
echo
"
See and/or source
$DIR
/cmake/maschines/JURECA/intelsource.sh
"
exit
fi
cp
$DIR
/cmake/JURECA.cmake config.cmake
cp
$DIR
/cmake/
maschines/JURECA/
JURECA.cmake config.cmake
elif
module list 2>&1 |grep
-q
PGI
then
echo
"PGI toolchain used"
...
...
@@ -40,17 +40,15 @@ function configure_machine(){
then
echo
"All required modules loaded, all variables set"
else
echo
"
Please do at least
"
echo
"
module load MVAPICH2 CMake
"
echo
"
Not all modules are loaded
"
echo
"
See and/or source
$DIR
/cmake/maschines/JURECA/pgisource.sh
"
echo
"And set the variables XML2_ROOT and MAGMA_ROOT"
exit
fi
cp
$DIR
/cmake/JURECAGPU.cmake config.cmake
cp
$DIR
/cmake/
maschines/JURECA/
JURECAGPU.cmake config.cmake
else
echo
"You have to load the correct modules for compiling"
echo
" a) intel-para"
echo
" or"
echo
" b) PGI"
echo
" Look for files to source in
$DIR
/cmake/maschines/JURECA"
exit
fi
# JUQUEEN
...
...
@@ -66,13 +64,13 @@ function configure_machine(){
echo
"module load hdf5/1.8.15_BGQ scalapack/2.0.2_elpa_simd"
exit
fi
cp
$DIR
/cmake/JUQUEEN.cmake config.cmake
cp
$DIR
/cmake/
maschines/JUQUEEN/
JUQUEEN.cmake config.cmake
#IFF linux cluster
elif
[
"
$machine
"
=
"IFF"
]
then
echo
"IFF cluster configuration used"
cp
$DIR
/cmake/IFF.cmake config.cmake
cp
$DIR
/cmake/
maschines/
IFF.cmake config.cmake
#RWTH cluster
elif
[
"
$machine
"
=
"CLAIX"
]
...
...
@@ -83,7 +81,7 @@ function configure_machine(){
echo
"Please use intelmpi, e.g. do a module switch openmpi intelmpi"
exit
fi
cp
$DIR
/cmake/CLAIX.cmake config.cmake
cp
$DIR
/cmake/
maschines/
CLAIX.cmake config.cmake
module load LIBRARIES
elif
[
"
$machine
"
=
"MARCONI"
]
then
...
...
@@ -92,7 +90,7 @@ module load LIBRARIES
echo
"Load the modules needed to compile: intel,intelmpi,cmake"
exit
fi
cp
$DIR
/cmake/MARCONI.cmake config.cmake
cp
$DIR
/cmake/
maschines/
MARCONI.cmake config.cmake
elif
[
"
$machine
"
=
"AUTO"
]
then
echo
"No machine specific settings used"
...
...
cmake/CLAIX.cmake
→
cmake/
maschines/
CLAIX.cmake
View file @
e50a56e3
File moved
cmake/IFF.cmake
→
cmake/
maschines/
IFF.cmake
View file @
e50a56e3
File moved
cmake/JUQEEN.cmake
→
cmake/
maschines/JUQUEEN/
JUQEEN.cmake
View file @
e50a56e3
File moved
cmake/JURECA.cmake
→
cmake/
maschines/JURECA/
JURECA.cmake
View file @
e50a56e3
File moved
cmake/maschines/JURECA/JURECAGPU.cmake
0 → 100644
View file @
e50a56e3
#Set the compiler names
set
(
CMAKE_Fortran_COMPILER mpif90
)
set
(
CMAKE_C_COMPILER mpicc
)
#Add include pathes
#set(CMAKE_C_FLAGS " -I$ENV{XML2_ROOT}/include")
set
(
FLEUR_Fortran_FLAGS
" -I$ENV{MAGMA_ROOT}/include"
)
#Linker Stuff
#set(FLEUR_LIBRARIES "-L$ENV{XML2_ROOT}/lib;-lxml2;-lz;-L$ENV{MAGMA_ROOT}/lib;-lmagma")
set
(
FLEUR_LIBRARIES
"-L$ENV{MAGMA_ROOT}/lib;-lmagma"
)
set
(
FLEUR_DEFINITIONS
${
FLEUR_DEFINITIONS
}
"CPP_AIX"
)
set
(
FLEUR_MPI_DEFINITIONS
${
FLEUR_MPI_DEFINITIONS
}
"CPP_AIX"
)
cmake/maschines/JURECA/intelsource.sh
0 → 100644
View file @
e50a56e3
ml purge
ml use /usr/local/software/jureca/OtherStages
ml Stages/2016a
ml intel-para CMake HDF5 ELPA/2015.11.001-hybrid Python
cmake/maschines/JURECA/pgisource.sh
0 → 100644
View file @
e50a56e3
ml purge
ml PGI MVAPICH2 CMake libxml2/.2.9.4
cmake/MARCONI.cmake
→
cmake/
maschines/
MARCONI.cmake
View file @
e50a56e3
File moved
eigen_soc/eigenso.f90
View file @
e50a56e3
...
...
@@ -264,7 +264,7 @@ CONTAINS
eig
=
eig_so
(:
nsz
))
ELSE
zmat
%
nbasfcn
=
size
(
eig_
so
,
1
)
zmat
%
nbasfcn
=
size
(
z
so
,
1
)
allocate
(
zmat
%
z_c
(
zmat
%
nbasfcn
,
nsz
))
zmat
%
l_real
=
.false.
zmat
%
nbands
=
nsz
...
...
init/initParallelProcesses.F90
View file @
e50a56e3
...
...
@@ -132,7 +132,6 @@ SUBROUTINE initParallelProcesses(atoms,vacuum,input,stars,sliceplot,banddos,&
ALLOCATE
(
kpts
%
specialPointNames
(
kpts
%
numSpecialPoints
))
ALLOCATE
(
kpts
%
bk
(
3
,
kpts
%
nkpt
))
ALLOCATE
(
kpts
%
wtkpt
(
kpts
%
nkpt
))
ALLOCATE
(
kpts
%
wtkpt
(
kpts
%
nkpt
))
ALLOCATE
(
kpts
%
ntetra
(
4
,
kpts
%
ntet
))
ALLOCATE
(
kpts
%
voltet
(
kpts
%
ntet
))
...
...
init/strgn.f90
View file @
e50a56e3
...
...
@@ -317,10 +317,11 @@ CONTAINS
!
!---> store number of star with respect to z-index in igz
!
ngz
=
izmax
-
izmin
+
1
DO
k
=
1
,
stars
%
ng3
igz
(
k
)
=
stars
%
kv3
(
3
,
k
)
-
izmin
+
1
ENDDO
!ngz = izmax - izmin + 1
!DO k = 1,stars%ng3
! igz(k) = stars%kv3(3,k) - izmin + 1
!ENDDO
igz
=
0
;
ngz
=
0
;
izmin
=
0
;
izmax
=
0
!---> generate all star members
!+gu
...
...
@@ -510,7 +511,13 @@ CONTAINS
ENDDO
ENDIF
IF
(
stars
%
mx1
.ne.
mxx1
.or.
stars
%
mx2
.ne.
mxx2
)
CALL
judft_error
(
"BUG in strgn"
)
IF
(
stars
%
mx1
<
mxx1
.or.
stars
%
mx2
<
mxx2
)
then
print
*
,
stars
%
mx1
,
mxx1
,
stars
%
mx2
,
mxx2
CALL
judft_error
(
"BUG in strgn"
)
endif
stars
%
mx1
=
mxx1
stars
%
mx2
=
mxx2
!
!---> write /str0/ and /str1/ to unit 51
!
...
...
@@ -767,11 +774,11 @@ CONTAINS
!
!---> store number of star with respect to z-index in igz
!
ngz
=
izmax
-
izmin
+
1
DO
k
=
1
,
stars
%
ng3
igz
(
k
)
=
stars
%
kv3
(
3
,
k
)
-
izmin
+
1
ENDDO
!
ngz = izmax - izmin + 1
!
DO k = 1,stars%ng3
!
igz(k) = stars%kv3(3,k) - izmin + 1
!
ENDDO
igz
=
0
;
ngz
=
0
;
izmax
=
0
;
izmin
=
0
!---> generate all star members
!+gu
kidx
=
0
...
...
io/eig66_mem.F90
View file @
e50a56e3
...
...
@@ -66,10 +66,8 @@ CONTAINS
ALLOCATE
(
d
%
eig_eig
(
neig
,
jspins
*
nkpts
))
!d%eig_vec
if
(
l_real
.and..not.
l_soc
)
THEN
print
*
,
"Allocate real in eig66_mem"
ALLOCATE
(
d
%
eig_vecr
(
nmat
*
neig
,
length
*
nkpts
))
else
print
*
,
"Allocate complex in eig66_mem"
ALLOCATE
(
d
%
eig_vecc
(
nmat
*
neig
,
length
*
nkpts
))
endif
length
=
length
*
nkpts
...
...
@@ -270,9 +268,6 @@ CONTAINS
IF
(
PRESENT
(
eig
))
THEN
eig
=
0.0
eig
=
d
%
eig_eig
(:
SIZE
(
eig
),
nrec
)
!print *,"R-eig:",nrec,shape(eig)
!print*,"R-eig(data):",shape(d%eig_eig)
!print*,"R:",eig
ENDIF
!data from d%eig_vec
...
...
@@ -338,8 +333,6 @@ CONTAINS
!data from d%eig_eig
IF
(
PRESENT
(
eig
))
THEN
d
%
eig_eig
(:
SIZE
(
eig
),
nrec
)
=
eig
!print*,"W-eig:",nrec,shape(eig)
!print*,"W:",eig
ENDIF
!data from d%eig_vec
IF
(
PRESENT
(
zmat
))
THEN
...
...
main/vgen.F90
View file @
e50a56e3
...
...
@@ -369,7 +369,7 @@ CONTAINS
!
! convolute ufft and pot: F(G) = \sum_(G') U(G - G') V(G')
!
CALL
convol
(
stars
,
vpw_w
,
vpw
)
CALL
convol
(
stars
,
vpw_w
,
vpw
,
stars
%
ufft
)
!
IF
(
input
%
jspins
.EQ.
2
)
CALL
CPP_BLAS_ccopy
(
stars
%
ng3
,
vpw_w
(
1
,
1
),
1
,
vpw_w
(
1
,
input
%
jspins
),
1
)
!
...
...
mix/metric.f90
View file @
e50a56e3
...
...
@@ -166,7 +166,7 @@ CONTAINS
CALL
convol
(&
&
stars
,&
&
fg3
,&
&
ag3
)
&
ag3
,
stars
%
ufft
)
IF
(
sym
%
invs
)
THEN
DO
imap
=
1
,
stars
%
ng3
sout
(
imap
+
nmaph
*
(
js
-1
))
=
cell
%
omtil
*
REAL
(
fg3
(
imap
))
...
...
@@ -193,7 +193,7 @@ CONTAINS
CALL
convol
(&
&
stars
,&
&
fg3
,&
&
ag3
)
&
ag3
,
stars
%
ufft
)
DO
imap
=
1
,
stars
%
ng3
sout
(
2
*
nmaph
+
imap
)
=
cell
%
omtil
*
REAL
(
fg3
(
imap
))
sout
(
2
*
nmaph
+
stars
%
ng3
+
imap
)
=
cell
%
omtil
*
AIMAG
(
fg3
(
imap
))
...
...
vgen/convol.f90
View file @
e50a56e3
...
...
@@ -3,18 +3,21 @@
SUBROUTINE
convol
(&
&
stars
,
&
&
fg3
,&
&
ag3
&
&
ag3
,
ufft
&
&
)
!************************************************************
!* *
!* calculate f(G) = \sum_G' U(G' - G) a(G') *
!* calculate f(G) = \sum_G' U(G - G') a(G') *
!* *
!* U is already given on the real space mesh as U(r) *
!* *
!* ag3(star) -- FFT --> gfft(r,1) *
!* gfft(r,1)=gfft(r,1) * U (r) *
!* fg3(star) <- FFT --- gfft(r,1) *
!* *
!* dimension of gfft is (3*stars%mx1 x 3*stars%mx2 x 3*stars%mx3) *
!* dimension of gfft is *
!* (3*stars%mx1 x 3*stars%mx2 x 3*stars%mx3) *
!* *
!************************************************************
USE
m_types
...
...
@@ -22,8 +25,10 @@
IMPLICIT
NONE
TYPE
(
t_stars
),
INTENT
(
IN
)
::
stars
COMPLEX
,
INTENT
(
IN
)
::
ag3
(
stars
%
ng3
)
COMPLEX
,
INTENT
(
OUT
)
::
fg3
(
stars
%
ng3
)
REAL
,
INTENT
(
IN
)
::
ufft
(
0
:
27
*
stars
%
mx1
*
stars
%
mx2
*
stars
%
mx3
-1
)
INTEGER
i
,
ifftd
REAL
,
ALLOCATABLE
::
gfft
(:,:)
...
...
@@ -38,7 +43,7 @@
&
stars
,
+1
)
DO
i
=
0
,
ifftd
-1
gfft
(
i
,:)
=
gfft
(
i
,:)
*
stars
%
ufft
(
i
)
gfft
(
i
,:)
=
gfft
(
i
,:)
*
ufft
(
i
)
ENDDO
CALL
fft3d
(&
...
...
vgen/fleur_vdW.F90
View file @
e50a56e3
...
...
@@ -110,7 +110,7 @@ CONTAINS
CALL
convol
(
&
stars
,
&
psq
,
&
vpw
)
vpw
,
stars
%
ufft
)
! Add to total potential
vpw_total
(:)
=
vpw_total
(:)
+
psq
...
...
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