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fleur
fleur
Commits
de2cc8e5
Commit
de2cc8e5
authored
Nov 20, 2018
by
Uliana Alekseeva
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call to ELPA (one node, no MPI version) implemented
parent
d0e9b892
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diagonalization/elpa_20180525_onenode.F90
diagonalization/elpa_20180525_onenode.F90
+34
-79
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diagonalization/elpa_20180525_onenode.F90
View file @
de2cc8e5
...
...
@@ -9,8 +9,8 @@ CONTAINS
SUBROUTINE
elpa_diag_onenode
(
hmat
,
smat
,
ne
,
eig
,
ev
)
!
!----------------------------------------------------
!
- Parallel eigensystem solver - driver routine based on chani; dw'12
! Uses the ELPA
for the actual diagonalization
!
Sigensystem solver
! Uses the ELPA
(1 node version)
!
!
! hmat ..... Hamiltonian matrix
...
...
@@ -21,9 +21,9 @@ CONTAINS
! eig ...... eigenvalues, output
! ev ....... eigenvectors, output
!
! U.Alekseeva Nov. 2018
!----------------------------------------------------
USE
m_juDFT
!USE m_types_mpimat
USE
m_types_mat
USE
m_types
#ifdef CPP_ELPA_ONENODE
...
...
@@ -33,99 +33,54 @@ CONTAINS
CLASS
(
t_mat
),
INTENT
(
INOUT
)
::
hmat
,
smat
CLASS
(
t_mat
),
ALLOCATABLE
,
INTENT
(
OUT
)::
ev
REAL
,
INTENT
(
out
)
::
eig
(:)
REAL
,
INTENT
(
OUT
)
::
eig
(:)
INTEGER
,
INTENT
(
INOUT
)
::
ne
#ifdef CPP_ELPA_ONENODE
!... Local variables
!
INTEGER
::
num
!, np,myid
INTEGER
::
err
INTEGER
::
i
REAL
,
ALLOCATABLE
::
eig2
(:)
!TYPE(t_mpimat) :: ev_dist
TYPE
(
t_mat
)
::
ev_dist
INTEGER
::
kernel
REAL
,
ALLOCATABLE
::
eig2
(:)
TYPE
(
t_mat
)
::
ev_dist
INTEGER
::
kernel
CLASS
(
elpa_t
),
pointer
::
elpa_obj
print
*
,
"ELPA onenode"
!SELECT TYPE(hmat)
!TYPE IS (t_mpimat)
!TYPE IS (t_mat)
!SELECT TYPE(smat)
!TYPE IS (t_mpimat)
!TYPE IS (t_mat)
!CALL MPI_BARRIER(hmat%blacsdata%mpi_com,err)
!CALL MPI_COMM_SIZE(hmat%blacsdata%mpi_com,np,err)
!CALL MPI_COMM_RANK(hmat%blacsdata%mpi_com,myid,err)
err
=
elpa_init
(
20180525
)
elpa_obj
=>
elpa_allocate
()
err
=
elpa_init
(
20180525
)
elpa_obj
=>
elpa_allocate
()
!ALLOCATE ( eig2(hmat%global_size1), stat=err ) ! The eigenvalue array
ALLOCATE
(
eig2
(
hmat
%
matsize1
),
stat
=
err
)
! The eigenvalue array
IF
(
err
.NE.
0
)
CALL
juDFT_error
(
'Failed to allocated "eig2"'
,
calledby
=
'elpa'
)
ALLOCATE
(
eig2
(
hmat
%
matsize1
),
stat
=
err
)
! The eigenvalue array
IF
(
err
.NE.
0
)
CALL
juDFT_error
(
'Failed to allocated "eig2"'
,
calledby
=
'elpa'
)
CALL
ev_dist
%
init
(
hmat
)
! Eigenvectors
IF
(
err
.NE.
0
)
CALL
juDFT_error
(
'Failed to allocated "ev_dist"'
,
calledby
=
'elpa'
)
CALL
ev_dist
%
init
(
hmat
)
! Eigenvectors
IF
(
err
.NE.
0
)
CALL
juDFT_error
(
'Failed to allocated "ev_dist"'
,
calledby
=
'elpa'
)
! Blocking factor
!IF (hmat%blacsdata%blacs_desc(5).NE.hmat%blacsdata%blacs_desc(6)) CALL judft_error("Different block sizes for rows/columns not supported")
!CALL elpa_obj%set("na", hmat%global_size1, err)
CALL
elpa_obj
%
set
(
"na"
,
hmat
%
matsize1
,
err
)
CALL
elpa_obj
%
set
(
"nev"
,
ne
,
err
)
!CALL elpa_obj%set("local_nrows", hmat%matsize1, err)
!CALL elpa_obj%set("local_ncols", hmat%matsize2, err)
!CALL elpa_obj%set("nblk",hmat%blacsdata%blacs_desc(5), err)
!CALL elpa_obj%set("mpi_comm_parent", hmat%blacsdata%mpi_com, err)
!CALL elpa_obj%set("process_row", hmat%blacsdata%myrow, err)
!CALL elpa_obj%set("process_col", hmat%blacsdata%mycol, err)
!CALL elpa_obj%set("blacs_context", hmat%blacsdata%blacs_desc(2), err)
err
=
elpa_obj
%
setup
()
CALL
elpa_obj
%
set
(
"na"
,
hmat
%
matsize1
,
err
)
CALL
elpa_obj
%
set
(
"nev"
,
ne
,
err
)
CALL
elpa_obj
%
set
(
"local_nrows"
,
hmat
%
matsize1
,
err
)
CALL
elpa_obj
%
set
(
"local_ncols"
,
hmat
%
matsize2
,
err
)
CALL
elpa_obj
%
set
(
"nblk"
,
hmat
%
matsize1
,
err
)
CALL
elpa_obj
%
set
(
"blacs_context"
,
-1
,
err
)
err
=
elpa_obj
%
setup
()
!CALL hmat%generate_full_matrix()
!CALL smat%generate_full_matrix()
CALL
hmat
%
add_transpose
(
hmat
)
CALL
smat
%
add_transpose
(
smat
)
CALL
hmat
%
add_transpose
(
hmat
)
CALL
smat
%
add_transpose
(
smat
)
IF
(
hmat
%
l_real
)
THEN
CALL
elpa_obj
%
generalized_eigenvectors
(
hmat
%
data_r
,
smat
%
data_r
,
eig2
,
ev_dist
%
data_r
,
.FALSE.
,
err
)
ELSE
CALL
elpa_obj
%
generalized_eigenvectors
(
hmat
%
data_c
,
smat
%
data_c
,
eig2
,
ev_dist
%
data_c
,
.FALSE.
,
err
)
ENDIF
IF
(
hmat
%
l_real
)
THEN
CALL
elpa_obj
%
generalized_eigenvectors
(
hmat
%
data_r
,
smat
%
data_r
,
eig2
,
ev_dist
%
data_r
,
.FALSE.
,
err
)
ELSE
CALL
elpa_obj
%
generalized_eigenvectors
(
hmat
%
data_c
,
smat
%
data_c
,
eig2
,
ev_dist
%
data_c
,
.FALSE.
,
err
)
ENDIF
CALL
elpa_deallocate
(
elpa_obj
)
CALL
elpa_uninit
()
! END of ELPA stuff
!
! Put those eigenvalues expected by chani to eig, i.e. for
! process i these are eigenvalues i+1, np+i+1, 2*np+i+1...
!
! num=ne
! ne=0
! DO i=myid+1,num,np
! ne=ne+1
! eig(ne)=eig2(i)
! ENDDO
CALL
elpa_deallocate
(
elpa_obj
)
CALL
elpa_uninit
()
! END of ELPA stuff
eig
(
1
:
ne
)
=
eig2
(
1
:
ne
)
DEALLOCATE
(
eig2
)
!
! Redistribute eigvec from ScaLAPACK distribution to each process
! having all eigenvectors corresponding to his eigenvalues as above
!
eig
(
1
:
ne
)
=
eig2
(
1
:
ne
)
DEALLOCATE
(
eig2
)
ALLOCATE
(
t_mat
::
ev
)
CALL
ev
%
alloc
(
hmat
%
l_real
,
hmat
%
matsize1
,
ne
)
CALL
ev
%
copy
(
ev_dist
,
hmat
%
matsize1
,
ne
)
! ALLOCATE(t_mpimat::ev)
! CALL ev%init(hmat%l_real,hmat%global_size1,hmat%global_size1,hmat%blacsdata%mpi_com,.FALSE.)
! CALL ev%copy(ev_dist,1,1)
! CLASS DEFAULT
! CALL judft_error("Wrong type (1) in scalapack")
! END SELECT
! CLASS DEFAULT
! CALL judft_error("Wrong type (2) in scalapack")
! END SELECT
CALL
ev
%
copy
(
ev_dist
,
1
,
1
)
#endif
...
...
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