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elpa
elpa
Commits
50d0ec4b
Commit
50d0ec4b
authored
Feb 16, 2017
by
Andreas Marek
Browse files
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Plain Diff
Lorenz's changes
parent
38d3081b
Changes
4
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Showing
4 changed files
with
247 additions
and
506 deletions
+247
-506
src/elpa_init.F90
src/elpa_init.F90
+8
-6
src/elpa_options.c
src/elpa_options.c
+116
-9
src/elpa_t.F90
src/elpa_t.F90
+69
-195
test/Fortran/test_new_interface.F90
test/Fortran/test_new_interface.F90
+54
-296
No files found.
src/elpa_init.F90
View file @
50d0ec4b
module
init_elpa
private
public
::
elpa_init
,
initDone
public
::
elpa_init
,
elpa_initialized
,
elpa_uninit
logical
::
initDone
=
.false.
contains
subroutine
elpa_init
()
implicit
none
! must be done by all task using ELPA !!!
initDone
=
.true.
end
subroutine
function
elpa_initialized
()
result
(
state
)
logical
::
state
state
=
initDone
end
function
subroutine
elpa_uninit
()
end
subroutine
end
module
init_elpa
src/elpa_options.c
View file @
50d0ec4b
#include <stdlib.h>
#include <string.h>
#include <search.h>
#define nelements(x) (sizeof(x)/sizeof(x[0]))
/* Incomplete forward declaration of configuration structure */
typedef
struct
elpa_config_struct
elpa_config_t
;
/* Function pointer type for the cardinality */
typedef
int
(
*
cardinality_t
)();
/* Function pointer type to enumerate all possible options */
typedef
const
int
(
*
enumerate_int_option_t
)(
unsigned
int
n
);
/* Function pointer type check validity of option */
typedef
int
(
*
valid_int_option_t
)(
int
value
);
typedef
struct
{
int
set
;
char
*
name
;
char
**
options
;
}
elpa_option_t
;
elpa_option_t
elpa_options
[]
=
{
{
"useQR"
,
{
"yes"
,
"no"
}},
{
"useGPU"
,
{
"yes"
,
"no"
}},
{
"solver"
,
{
"elpa1"
,
"elpa2"
}},
const
char
*
name
;
cardinality_t
cardinality
;
enumerate_int_option_t
enumerate_option
;
valid_int_option_t
valid_int_option
;
}
elpa_int_option_t
;
/** OPTIONS **/
/* QR */
int
qr_cardinality
()
{
return
2
;
}
const
int
qr_enumerate_option
(
unsigned
int
n
)
{
return
n
;
}
int
qr_valid_option
(
int
value
)
{
return
value
>=
0
&&
value
<
qr_cardinality
();
}
/* Solver */
enum
solver_type
{
ELPA_SOLVER_ELPA1
,
ELPA_SOLVER_ELPA2
,
NUM_ELPA_SOLVERS
,
};
int
solver_cardinality
()
{
return
NUM_ELPA_SOLVERS
;
}
const
int
solver_enumerate_option
(
unsigned
int
n
)
{
return
n
;
}
int
solver_valid_option
(
int
value
)
{
return
value
>=
0
&&
value
<
solver_cardinality
();
}
/** END OF OPTIONS **/
elpa_int_option_t
elpa_int_options
[]
=
{
{
"qr"
,
qr_cardinality
,
qr_enumerate_option
,
qr_valid_option
},
{
"solver"
,
solver_cardinality
,
solver_enumerate_option
,
solver_valid_option
},
};
struct
elpa_config_struct
{
int
integer_options
[
nelements
(
elpa_int_options
)];
int
integer_options
[
nelements
(
elpa_int_options
)];
};
int
compar
(
const
void
*
key
,
const
void
*
member
)
{
const
char
*
name
=
(
const
char
*
)
key
;
elpa_int_option_t
*
option
=
(
elpa_int_option_t
*
)
member
;
int
l1
=
strlen
(
option
->
name
);
int
l2
=
strlen
(
name
);
if
(
l1
!=
l2
)
{
return
1
;
}
if
(
strncmp
(
name
,
option
->
name
,
l1
)
==
0
)
{
return
0
;
}
else
{
return
1
;
}
}
int
find_int_option
(
const
char
*
name
)
{
elpa_int_option_t
*
option
;
size_t
nmembers
=
nelements
(
elpa_int_options
);
option
=
lfind
((
const
void
*
)
name
,
(
const
void
*
)
&
elpa_int_options
,
&
nmembers
,
sizeof
(
elpa_int_option_t
),
compar
);
if
(
option
)
{
return
(
option
-
&
elpa_int_options
[
0
])
/
sizeof
(
elpa_int_option_t
);
}
else
{
return
-
1
;
}
}
int
*
get_int_option
(
elpa_config_t
*
config
,
const
char
*
name
)
{
int
n
=
find_int_option
(
name
);
if
(
n
>
0
)
{
return
&
(
config
->
integer_options
[
n
]);
}
else
{
return
NULL
;
}
}
int
set_int_option
(
elpa_config_t
*
config
,
const
char
*
name
,
int
value
)
{
int
n
=
find_int_option
(
name
);
if
(
n
>
0
)
{
config
->
integer_options
[
n
]
=
value
;
return
1
;
}
else
{
return
0
;
}
}
src/elpa_t.F90
View file @
50d0ec4b
module
elpa_type
use
iso_c_binding
use
init_elpa
private
public
::
elpa_
create
,
elpa_t
public
::
elpa_
init
,
elpa_initialized
,
elpa_uninit
,
elpa_create
,
elpa_t
,
C_INT
,
C_DOUBLE
,
C_FLOAT
type
::
elpa_t
integer
(
kind
=
c_int
)
::
mpi_comm_rows
,
mpi_comm_cols
,
mpi_comm_global
private
integer
(
kind
=
c_int
)
::
mpi_comm_parent
,
mpi_comm_rows
,
mpi_comm_cols
integer
(
kind
=
c_int
)
::
na
,
nev
,
local_nrows
,
local_ncols
,
nblk
integer
(
kind
=
c_int
)
::
real_kernel
,
complex_kernel
integer
(
kind
=
c_int
)
::
useQR
,
useGPU
character
(
6
)
::
solver
character
(
8
)
::
timings
contains
generic
,
public
::
set_option
=>
elpa_set_option_string
,
elpa_set_option_integer
procedure
,
private
::
elpa_set_option_string
,
elpa_set_option_integer
generic
,
public
::
get_option
=>
elpa_get_option_string
,
elpa_get_option_integer
procedure
,
private
::
elpa_get_option_string
,
elpa_get_option_integer
generic
,
public
::
set
=>
elpa_set_string
,
elpa_set_integer
generic
,
public
::
get
=>
elpa_get_string
,
elpa_get_integer
procedure
::
get_communicators
=>
get_communicators
procedure
::
solve_real_double
=>
elpa_solve_real_double
procedure
,
private
::
elpa_set_string
,
elpa_set_integer
procedure
,
private
::
elpa_get_string
,
elpa_get_integer
procedure
,
public
::
get_communicators
=>
get_communicators
procedure
,
public
::
solve
=>
elpa_solve_real_double
end
type
elpa_t
contains
function
elpa_create
(
na
,
nev
,
local_nrows
,
local_ncols
,
nblk
)
result
(
elpa
)
use
precision
use
init_elpa
use
elpa2_utilities
,
only
:
DEFAULT_REAL_ELPA_KERNEL
,
DEFAULT_COMPLEX_ELPA_KERNEL
implicit
none
function
elpa_create
(
self
,
na
,
nev
,
local_nrows
,
local_ncols
,
nblk
,
mpi_comm_parent
,
process_row
,
process_col
)
result
(
success
)
use
precision
use
init_elpa
use
elpa_mpi
use
elpa_utilities
,
only
:
error_unit
use
elpa2_utilities
,
only
:
DEFAULT_REAL_ELPA_KERNEL
,
DEFAULT_COMPLEX_ELPA_KERNEL
use
elpa1
,
only
:
elpa_get_communicators
implicit
none
integer
(
kind
=
ik
),
intent
(
in
)
::
na
,
nev
,
local_nrows
,
local_ncols
,
nblk
type
(
elpa_t
)
::
elpa
integer
,
intent
(
in
)
::
mpi_comm_parent
,
process_row
,
process_col
type
(
elpa_t
),
intent
(
out
)
::
self
integer
::
mpierr
! check whether init has ever been called
if
(
.not.
(
initDone
))
then
print
*
,
"ERROR: you must call elpa_init() once before creating instances of ELPA"
stop
endif
logical
::
success
elpa
%
na
=
na
elpa
%
nev
=
nev
elpa
%
local_nrows
=
local_nrows
elpa
%
local_ncols
=
local_ncols
elpa
%
nblk
=
nblk
success
=
.true.
! some default values
elpa
%
solver
=
"2stage"
elpa
%
real_kernel
=
DEFAULT_REAL_ELPA_KERNEL
elpa
%
complex_kernel
=
DEFAULT_COMPLEX_ELPA_KERNEL
! check whether init has ever been called
if
(
.not.
(
elpa_initialized
()))
then
write
(
error_unit
,
*
)
"elpa_create(): you must call elpa_init() once before creating instances of ELPA"
success
=
.false.
return
endif
elpa
%
useQR
=
0
elpa
%
useGPU
=
0
elpa
%
timings
=
"none"
self
%
na
=
na
self
%
nev
=
nev
self
%
local_nrows
=
local_nrows
self
%
local_ncols
=
local_ncols
self
%
nblk
=
nblk
self
%
mpi_comm_parent
=
mpi_comm_parent
mpierr
=
elpa_get_communicators
(
mpi_comm_parent
,
process_row
,
process_col
,
self
%
mpi_comm_rows
,
self
%
mpi_comm_cols
)
if
(
mpierr
/
=
MPI_SUCCESS
)
then
write
(
error_unit
,
*
)
"elpa_create(): error constructing row and column communicators"
success
=
.false.
return
endif
end
function
function
elpa_set_
option_
string
(
self
,
keyword
,
value
)
result
(
success
)
function
elpa_set_string
(
self
,
keyword
,
value
)
result
(
success
)
use
iso_c_binding
use
elpa1
,
only
:
elpa_print_times
implicit
none
class
(
elpa_t
)
::
self
character
(
*
),
intent
(
in
)
::
keyword
character
(
*
),
intent
(
in
)
::
value
integer
(
kind
=
c_int
)
::
success
success
=
0
if
(
trim
(
keyword
)
.eq.
"solver"
)
then
if
(
trim
(
value
)
.eq.
"1stage"
)
then
self
%
solver
=
"1stage"
success
=
1
else
if
(
trim
(
value
)
.eq.
"2stage"
)
then
self
%
solver
=
"2stage"
success
=
1
else
if
(
trim
(
value
)
.eq.
"auto"
)
then
self
%
solver
=
"auto "
success
=
1
else
print
*
,
" not allowed key/value pair: "
,
trim
(
keyword
),
"/"
,
trim
(
value
)
success
=
0
endif
else
if
(
trim
(
keyword
)
.eq.
"timings"
)
then
if
(
trim
(
value
)
.eq.
"balanced"
)
then
elpa_print_times
=
.true.
success
=
1
else
if
(
trim
(
value
)
.eq.
"detailed"
)
then
print
*
,
"detailed timings not yet implemented"
elpa_print_times
=
.false.
success
=
1
else
if
(
trim
(
value
)
.eq.
"none"
)
then
elpa_print_times
=
.false.
success
=
1
else
print
*
,
" not allowed key/value pair: "
,
trim
(
keyword
),
"/"
,
trim
(
value
)
success
=
0
endif
else
print
*
,
" not allowed key/value pair: "
,
trim
(
keyword
),
"/"
,
trim
(
value
)
success
=
0
endif
logical
::
success
end
function
elpa_set_option_string
success
=
.false.
end
function
elpa_set_string
function
elpa_set_
option_
integer
(
self
,
keyword
,
value
)
result
(
success
)
function
elpa_set_integer
(
self
,
keyword
,
value
)
result
(
success
)
use
iso_c_binding
use
elpa2_utilities
,
only
:
check_allowed_real_kernels
,
check_allowed_complex_kernels
implicit
none
class
(
elpa_t
)
::
self
character
(
*
),
intent
(
in
)
::
keyword
integer
(
kind
=
c_int
),
intent
(
in
)
::
value
integer
(
kind
=
c_int
)
::
success
logical
::
success
success
=
0
success
=
.false.
end
function
elpa_set_integer
if
(
trim
(
keyword
)
.eq.
"real_kernel"
)
then
if
(
.not.
(
check_allowed_real_kernels
(
value
)))
then
self
%
real_kernel
=
value
success
=
1
else
print
*
,
"Setting this real_kernel is not possible"
success
=
0
endif
else
if
(
trim
(
keyword
)
.eq.
"complex_kernel"
)
then
if
(
.not.
(
check_allowed_complex_kernels
(
value
)))
then
self
%
complex_kernel
=
value
success
=
1
else
print
*
,
"Setting this complex_kernel is not possible"
success
=
0
endif
else
if
(
trim
(
keyword
)
.eq.
"use_qr"
)
then
if
(
value
.eq.
1
)
then
self
%
useQr
=
1
success
=
1
else
if
(
value
.eq.
0
)
then
self
%
useQr
=
0
success
=
1
else
print
*
,
" not allowed key/value pair: "
,
trim
(
keyword
),
"/"
,
value
success
=
0
endif
else
if
(
trim
(
keyword
)
.eq.
"use_gpu"
)
then
if
(
value
.eq.
1
)
then
self
%
useGPU
=
1
success
=
1
else
if
(
value
.eq.
0
)
then
self
%
useGPU
=
0
success
=
1
else
print
*
,
" not allowed key/value pair: "
,
trim
(
keyword
),
"/"
,
value
success
=
0
endif
else
print
*
,
" not allowed key/value pair: "
,
trim
(
keyword
),
"/"
,
value
success
=
0
endif
end
function
elpa_set_option_integer
function
elpa_get_option_string
(
self
,
keyword
,
value
)
result
(
success
)
function
elpa_get_string
(
self
,
keyword
,
value
)
result
(
success
)
use
iso_c_binding
use
elpa1
,
only
:
elpa_print_times
implicit
none
class
(
elpa_t
)
::
self
character
(
*
),
intent
(
in
)
::
keyword
character
(
*
),
intent
(
inout
)
::
value
integer
(
kind
=
c_int
)
::
success
logical
::
success
success
=
0
success
=
.false.
end
function
elpa_get_string
if
(
trim
(
keyword
)
.eq.
"solver"
)
then
value
=
trim
(
self
%
solver
)
success
=
1
else
if
(
trim
(
keyword
)
.eq.
"timings"
)
then
if
(
elpa_print_times
)
then
value
=
"balanced"
success
=
1
else
! detailed not yet implemented
success
=
1
endif
else
print
*
,
" not allowed key/value pair: "
,
trim
(
keyword
),
"/"
,
trim
(
value
)
success
=
0
endif
end
function
elpa_get_option_string
function
elpa_get_option_integer
(
self
,
keyword
,
value
)
result
(
success
)
function
elpa_get_integer
(
self
,
keyword
,
value
)
result
(
success
)
use
iso_c_binding
implicit
none
class
(
elpa_t
)
::
self
character
(
*
),
intent
(
in
)
::
keyword
integer
(
kind
=
c_int
),
intent
(
inout
)
::
value
integer
(
kind
=
c_int
)
::
success
success
=
0
if
(
trim
(
keyword
)
.eq.
"real_kernel"
)
then
value
=
self
%
real_kernel
success
=
1
else
if
(
trim
(
keyword
)
.eq.
"complex_kernel"
)
then
value
=
self
%
complex_kernel
success
=
1
else
if
(
trim
(
keyword
)
.eq.
"use_qr"
)
then
value
=
self
%
useQr
success
=
1
else
if
(
trim
(
keyword
)
.eq.
"use_gpu"
)
then
value
=
self
%
useGPU
success
=
1
else
print
*
,
" not allowed key/value pair: "
,
trim
(
keyword
),
"/"
,
value
success
=
0
endif
logical
::
success
end
function
elpa_get_option_integer
success
=
.false.
end
function
elpa_get_integer
function
get_communicators
(
self
,
mpi_comm_global
,
my_prow
,
my_pcol
,
mpi_comm_rows
,
mpi_comm_cols
)
result
(
mpierr
)
subroutine
get_communicators
(
self
,
mpi_comm_rows
,
mpi_comm_cols
)
use
iso_c_binding
use
elpa_mpi
use
elpa1
,
only
:
elpa_get_communicators
implicit
none
class
(
elpa_t
)
::
self
class
(
elpa_t
)
::
self
integer
(
kind
=
c_int
),
intent
(
in
)
::
mpi_comm_global
,
my_prow
,
my_pcol
integer
(
kind
=
c_int
),
intent
(
out
)
::
mpi_comm_rows
,
mpi_comm_cols
integer
(
kind
=
c_int
)
::
mpierr
mpierr
=
elpa_get_communicators
(
mpi_comm_global
,
my_prow
,
my_pcol
,
mpi_comm_rows
,
mpi_comm_cols
)
self
%
mpi_comm_rows
=
mpi_comm_rows
self
%
mpi_comm_cols
=
mpi_comm_cols
self
%
mpi_comm_global
=
mpi_comm_global
end
function
mpi_comm_rows
=
self
%
mpi_comm_rows
mpi_comm_cols
=
self
%
mpi_comm_cols
end
subroutine
function
elpa_solve_real_double
(
self
,
a
,
ev
,
q
)
result
(
success
)
use
elpa
use
iso_c_binding
implicit
none
class
(
elpa_t
)
::
self
class
(
elpa_t
)
::
self
real
(
kind
=
c_double
)
::
a
(
self
%
local_nrows
,
self
%
local_ncols
),
q
(
self
%
local_nrows
,
self
%
local_ncols
),
&
ev
(
self
%
na
)
integer
(
kind
=
c_int
)
::
success
logical
::
successDummy
logical
::
success
successDummy
=
elpa_solve_evp_real_double
(
self
%
na
,
self
%
nev
,
a
,
self
%
local_nrows
,
ev
,
q
,
&
self
%
local_nrows
,
self
%
nblk
,
self
%
local_ncols
,
&
self
%
mpi_comm_rows
,
self
%
mpi_comm_cols
,
&
self
%
mpi_comm_global
,
method
=
trim
(
self
%
solver
))
if
(
successDummy
)
then
success
=
1
else
success
=
0
endif
success
=
elpa_solve_evp_real_double
(
self
%
na
,
self
%
nev
,
a
,
self
%
local_nrows
,
ev
,
q
,
&
self
%
local_nrows
,
self
%
nblk
,
self
%
local_ncols
,
&
self
%
mpi_comm_rows
,
self
%
mpi_comm_cols
,
&
self
%
mpi_comm_parent
)
end
function
...
...
test/Fortran/test_new_interface.F90
View file @
50d0ec4b
...
...
@@ -41,160 +41,48 @@
!
!
#include "config-f90.h"
!>
!> Fortran test programm to demonstrates the use of
!> ELPA 2 real case library.
!> If "HAVE_REDIRECT" was defined at build time
!> the stdout and stderr output of each MPI task
!> can be redirected to files if the environment
!> variable "REDIRECT_ELPA_TEST_OUTPUT" is set
!> to "true".
!>
!> By calling executable [arg1] [arg2] [arg3] [arg4]
!> one can define the size (arg1), the number of
!> Eigenvectors to compute (arg2), and the blocking (arg3).
!> If these values are not set default values (4000, 1500, 16)
!> are choosen.
!> If these values are set the 4th argument can be
!> "output", which specifies that the EV's are written to
!> an ascii file.
!>
!> The real ELPA 2 kernel is set as the default kernel.
!> However, this can be overriden by setting
!> the environment variable "REAL_ELPA_KERNEL" to an
!> appropiate value.
!>
program
test_real2_double_precision
!-------------------------------------------------------------------------------
! Standard eigenvalue problem - REAL version
!
! This program demonstrates the use of the ELPA module
! together with standard scalapack routines
!
! Copyright of the original code rests with the authors inside the ELPA
! consortium. The copyright of any additional modifications shall rest
! with their original authors, but shall adhere to the licensing terms
! distributed along with the original code in the file "COPYING".
!
!-------------------------------------------------------------------------------
use
precision
use
ELPA1
use
ELPA2
#define assert(x) if (.not.(x)) error stop "Assertion failed"
use
elpa2_utilities
program
test_inteface
use
mod_check_for_gpu
,
only
:
check_for_gpu
use
elpa_utilities
,
only
:
error_unit
#ifdef WITH_OPENMP
use
test_util
#endif
use
mod_read_input_parameters
use
mod_check_correctness
use
precision
use
mod_setup_mpi
use
mod_blacs_infrastructure
use
mod_prepare_matrix
use
elpa_mpi
#ifdef HAVE_REDIRECT
use
redirect
#endif
#ifdef HAVE_DETAILED_TIMINGS
use
timings
#endif
use
output_types
use
elpa_type
use
init_elpa
use
elpa_type
implicit
none
!-------------------------------------------------------------------------------
! Please set system size parameters below!
! na: System size
! nev: Number of eigenvectors to be calculated
! nblk: Blocking factor in block cyclic distribution
!-------------------------------------------------------------------------------
integer
(
kind
=
ik
)
::
nblk
integer
(
kind
=
ik
)
::
na
,
nev
integer
(
kind
=
ik
)
::
np_rows
,
np_cols
,
na_rows
,
na_cols
integer
(
kind
=
ik
)
::
myid
,
nprocs
,
my_prow
,
my_pcol
,
mpi_comm_rows
,
mpi_comm_cols
integer
(
kind
=
ik
)
::
i
,
mpierr
,
my_blacs_ctxt
,
sc_desc
(
9
),
info
,
nprow
,
npcol
integer
(
kind
=
ik
),
external
::
numroc
real
(
kind
=
rk8
),
allocatable
::
a
(:,:),
z
(:,:),
tmp1
(:,:),
tmp2
(:,:),
as
(:,:),
ev
(:)
! matrix dimensions
integer
::
na
,
nev
,
nblk
integer
(
kind
=
ik
)
::
iseed
(
4096
)
! Random seed, size should be sufficient for every generator
integer
(
kind
=
ik
)
::
STATUS
#ifdef WITH_OPENMP
integer
(
kind
=
ik
)
::
omp_get_max_threads
,
required_mpi_thread_level
,
provided_mpi_thread_level
#endif
logical
::
successELPA
,
success
integer
(
kind
=
ik
)
::
success_test
integer
(
kind
=
ik
)
::
numberOfDevices
logical
::
gpuAvailable
type
(
output_t
)
::
write_to_file
character
(
len
=
8
)
::
task_suffix
integer
(
kind
=
ik
)
::
j
! mpi
integer
::
myid
,
nprocs
integer
::
na_cols
,
na_rows
! local matrix size
integer
::
np_cols
,
np_rows
! number of MPI processes per column/row
integer
::
my_prow
,
my_pcol
! local MPI task position (my_prow, my_pcol) in the grid (0..np_cols -1, 0..np_rows -1)
integer
::
mpierr
! The Matrix
real
(
kind
=
C_DOUBLE
),
allocatable
::
a
(:,:)
! eigenvectors
real
(
kind
=
C_DOUBLE
),
allocatable
::
z
(:,:)
! eigenvalues
real
(
kind
=
C_DOUBLE
),
allocatable
::
ev
(:)
logical
::
success
type
(
elpa_t
)
::
instance1
integer
(
kind
=
ik
)
::
use_qr
character
(
7
)
::
solver
character
(
len
=
8
)
::
solver
integer
(
kind
=
C_INT
)
::
qr