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diag_pdsyev.f90
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module d_module
!dec$ define blacs_ = 1
!dec$ define mpi_ = 0
use accuracy
use timer
implicit none
public FLReadInput
!
integer(ik),parameter:: verbose = 4
integer, parameter :: trk = selected_real_kind(12)
character(len=cl) :: matrix_file='matrix'
!
integer(ik),parameter :: maxnprocs=1024
integer(ik) :: iterout = 100
!
logical :: print_vectors = .false.
!
real(rk) :: walltime=1e7,time_factor = 0.95
!
real(trk):: rtime
!
logical :: gen_mat = .false.
integer(ik) :: mat_len
integer(hik) :: seed(1000000)
!
contains
!
subroutine FLReadInput(Jrot,gamma,factor,nroots,tol,sparse,eigensolver,chkpoint,zpe,memory,energy_thresh,coef_thresh)
!
use input
!
integer(ik),intent(out) :: Jrot,gamma,nroots,chkpoint,eigensolver
logical,intent(out) :: sparse
!
integer :: sparse_
!
real(rk),intent(out) :: factor,tol,memory,zpe,energy_thresh,coef_thresh
character(len=cl) :: diagonalizer
!
character(len=cl) :: w
!
logical :: eof
!
write(out,"('Read the input')")
!
sparse = 0
!
jrot = -1
gamma = -1
nroots = 1e6
energy_thresh = 1.0d+05
coef_thresh = 1.0d-16
diagonalizer = "PDSYEVD"
factor = 1.0_rk
tol = small_
sparse = .false.
walltime = safe_max
zpe = -small_
memory = 256.0_rk
!
call input_options(echo_lines=.true.,error_flag=1)
!
! read the general input
!
do
call read_line(eof) ; if (eof) exit
call readu(w)
select case(w)
case("STOP","FINISH","END")
exit
case("")
print "(1x)" ! Echo blank lines
!
case ("J","JROT")
!
call readi(jrot)
!
case ("GAMMA","SYM","SYMMETRY")
!
call readi(gamma)
!
case ("ZPE")
!
call readf(zpe)
!
case ("ENERGY_THRESH")
!
call readf(energy_thresh)
!
case ("COEF_THRESH")
!
call readf(coef_thresh)
!
case ("FACTOR")
!
call readf(factor)
!
case ("CHECKPOINT")
!
! chkpoint : 0 - none, 1 - save, 2 - read
!
call readi(chkpoint)
!
if (chkpoint<0.or.chkpoint>2) then
!
write (out,"(' Illegal checkpoint value = ',i)") chkpoint
stop 'Illegal checkpoint value '
!
endif
!
case ("WALLCLOCK","MAXTIME","WALLTIME")
!
call readf(walltime)
!
! convert to seconds
!
walltime = walltime*3600.0_rk
!
case ("MEMORY","MEM")
!
call readf(memory)
!
case ("NROOTS")
!
call readi(nroots)
!
case ("ITEROUT")
!
call readi(iterout)
!
case ("TOL","TOLARENCE")
!
call readf(tol)
!
case ("GEN-MAT")
call readi(mat_len)
gen_mat = .true.
case ("SPARSE")
!
!call readi(sparse_)
!
sparse = .true.
!
case ("DIAGONALIZER")
!
call readu(diagonalizer)
!
select case ( trim(diagonalizer) )
!
case ('PDSYEVD')
!
eigensolver = 1
!
case ('PDSYEVX')
!
eigensolver = 2
!
case default
!
write(out,'("Uknown eigensolver = ",a)'), diagonalizer
stop "Uknown eigensolver = "
!
end select
!
case default
call report ("Principal keyword "//trim(w)//" not recognized",.true.)
end select
!
end do
!
write(out,"('...done!')")
!
end subroutine FLReadInput
integer(hik) function rrr(i)
integer(ik) :: i
seed(i) = mod((1103515245 * seed(i) + 12345),1099511627776);
rrr=seed(i)
return
end function rrr
end module d_module
program diag_pdsyev
use accuracy
use d_module
use timer
implicit none
!integer(ik) :: verbose=6
!include 'mpif.h'
! Related to matrix reading
integer(ik) :: jrot, gamma, chkptIO, info, i, j, i_loc, j_loc, iroot, idimen, jdimen
character(cl) :: jchar, symchar, filename, buf
integer(hik) matsize
integer(ik) dimen_s, nelem, max_nelem
integer(ik), allocatable :: bterm(:,:)
real(rk), allocatable :: a_temp(:), a_loc(:,:)
real(rk) :: thresh=30000.0_rk, zpe, energy_thresh, coef_thresh
! Related to diagonalization
integer(ik) :: nroots
! Parameters
integer(ik) lwork, liwork
double precision zero, t1, t2, work_(10)
parameter ( zero = 0.0d0 )
integer(ik) loc_r, loc_c, lda
double precision mone
integer(ik) maxprocs
parameter ( mone = -1.0d0, maxprocs = 512 )
! Local Scalars
integer(ik) context, iam, m, mycol, myrow, nb, npcol, nprocs, nprow, nz, trilwmin, proc_row, proc_col,iwork_(10),l_nrows, l_ncols, l_eigvec, iprow, ipcol
! Local Arrays
integer(ik) desca(50), descz(50), irecl
integer(ik), allocatable :: iwork(:)
double precision, allocatable :: work(:), w(:), z_loc(:,:), eigvec(:),local_vecs(:)
!
double precision :: vl,vu
integer(ik) :: il,iu,nvals,nvects,nvalsmax,nvals_,nvects_,chkpoint,eigensolver
!
real(rk) :: gfactor,tol,memory_now,memory_max,memory
!
logical :: sparse = .false.
!
integer(ik), external :: numroc, iceil
real(rk), external :: MPI_Wtime, pdlamch
!real(rk), external :: pdlamch
!
character(len=1) :: range
!
real(rk) :: abstol,orfac
integer(ik),allocatable :: iclustr(:),ifail(:)
real(rk),allocatable :: gap(:)
!
character(len=cl) :: unitfname
character(len=4) :: str_row,str_col
!
!call setrteopts("ufmt_littleendian=10") ! on-the-fly Intel -> IBM binaries conversion
!
! -------------------- !
! setup processor grid !
! -------------------- !
!
call blacs_pinfo(iam, nprocs)
!
if ( verbose>=4 ) write(out,"('iam = ',i4)") iam
!
do i=1,int( sqrt( dble(nprocs) ) + 1 )
if(mod(nprocs,i) .eq. 0) nprow = i
end do
npcol = nprocs/nprow
!
call blacs_get( -1, 0, context )
call blacs_gridinit( context, 'r', nprow, npcol )
call blacs_gridinfo( context, nprow, npcol, myrow, mycol )
!
if (verbose>=4) then
!
do i=0,nprocs-1
call blacs_barrier(context, 'a')
if (iam .eq. i) then
write(out,"(/'PE = ',i4,':',i4,' Grid-coord (',i4,',',i4,') PROW = ',i4,':',i4,' PCOL = ',i4,':',i4)") iam,nprocs,myrow,mycol,myrow,nprow,mycol,npcol
endif
enddo
endif
!
call blacs_barrier(context, 'a')
!
! --------------- !
! read input file !
! --------------- !
!
if (iam==0) then
!
call FLReadInput(Jrot,gamma,gfactor,nroots,tol,sparse,eigensolver,chkpoint,zpe,memory,energy_thresh,coef_thresh)
!
if (verbose>=4) write (out,"(' iam = ',i8,' gfactor = ',f20.8)") iam,gfactor
!
if (verbose>=4) write(out,"(' Only for iam = ',i,' jrot,gamma,nroots,chkpoint ',5i8)"), iam,jrot,gamma,nroots,chkpoint
!
endif
!
!dec$ if (blacs_ > 0)
!
call blacs_barrier(context,'A')
!
if (iam==0.and.verbose>=5) write(out,"(' destributing parameters...')")
!
if (verbose>=6) write(out,"(' iam = ',i4)") iam
!
if ( (myrow.eq.0) .and. (mycol.eq.0) ) then
call igebs2d(context, 'all', 'i-ring', 1, 1, eigensolver, 1 )
call igebs2d(context, 'all', 'i-ring', 1, 1, gen_mat, 1 )
call igebs2d(context, 'all', 'i-ring', 1, 1, mat_len, 1 )
call igebs2d(context, 'all', 'i-ring', 1, 1, nroots, 1 )
call igebs2d(context, 'all', 'i-ring', 1, 1, sparse, 1 )
call igebs2d(context, 'all', 'i-ring', 1, 1, jrot , 1 )
call igebs2d(context, 'all', 'i-ring', 1, 1, gamma, 1 )
call dgebs2d(context, 'all', 'i-ring', 1, 1, walltime, 1 )
call dgebs2d(context, 'all', 'i-ring', 1, 1, zpe, 1 )
call dgebs2d(context, 'all', 'i-ring', 1, 1, energy_thresh, 1 )
call dgebs2d(context, 'all', 'i-ring', 1, 1, coef_thresh, 1 )
call dgebs2d(context, 'all', 'i-ring', 1, 1, tol, 1 )
call dgebs2d(context, 'all', 'i-ring', 1, 1, gfactor, 1 )
call dgebs2d(context, 'all', 'i-ring', 1, 1, memory, 1 )
else
call igebr2d(context, 'all', 'i-ring', 1, 1, eigensolver, 1, 0, 0 )
call igebr2d(context, 'all', 'i-ring', 1, 1, gen_mat, 1 ,0 ,0)
call igebr2d(context, 'all', 'i-ring', 1, 1, mat_len, 1, 0, 0 )
call igebr2d(context, 'all', 'i-ring', 1, 1, nroots, 1, 0, 0 )
call igebr2d(context, 'all', 'i-ring', 1, 1, sparse , 1, 0, 0 )
call igebr2d(context, 'all', 'i-ring', 1, 1, jrot , 1, 0, 0 )
call igebr2d(context, 'all', 'i-ring', 1, 1, gamma, 1, 0, 0 )
call dgebr2d(context, 'all', 'i-ring', 1, 1, walltime, 1, 0, 0 )
call dgebr2d(context, 'all', 'i-ring', 1, 1, zpe, 1, 0, 0 )
call dgebr2d(context, 'all', 'i-ring', 1, 1, energy_thresh, 1, 0, 0 )
call dgebr2d(context, 'all', 'i-ring', 1, 1, coef_thresh, 1, 0, 0 )
call dgebr2d(context, 'all', 'i-ring', 1, 1, tol, 1, 0, 0 )
call dgebr2d(context, 'all', 'i-ring', 1, 1, gfactor, 1, 0, 0 )
call dgebr2d(context, 'all', 'i-ring', 1, 1, memory, 1, 0, 0 )
endif
!
if (iam==0.and.verbose>=5) write(out,"(' ...done!')")
!
!if (sparse==1) blacs_init = .true.
!
!dec$ end if
if(gen_mat == .true.) then
if ( verbose>=4 ) write(out, "('Generating matrix of size ',i4)") mat_len
zpe = 0.0
dimen_s = mat_len
chkptIO = 10+iam
!
! --------------------- !
! define the block size !
! --------------------- !
!
nb = min ( dimen_s/nprow, dimen_s/npcol )
nb = min ( nb, 64 )
nb = max(nb,1)
!
loc_r = numroc(dimen_s,nb,myrow,0,nprow)
loc_c = numroc(dimen_s,nb,mycol,0,npcol)
lda = max (1,loc_r)
call descinit( desca, dimen_s, dimen_s, nb, nb, 0, 0, context, lda, info)
call descinit( descz, dimen_s, dimen_s, nb, nb, 0, 0, context, lda, info)
!
allocate(a_loc(loc_r,loc_c),z_loc(loc_r,loc_c),w(dimen_s),stat=info)
matsize = int(loc_r,kind=hik)*int(loc_c,kind=hik)
call ArrayStart(context,iam,'diag_scalapack:a_loc',info,size(a_loc),kind(a_loc),matsize)
call ArrayStart(context,iam,'diag_scalapack:z_loc',info,size(z_loc),kind(z_loc),matsize)
call ArrayStart(context,iam,'diag_scalapack:w',info,size(w),kind(w))
do i = 1, dimen_s
seed(i) = 123456789-i-1;
enddo
do j = 1,dimen_s
do i=1,dimen_s
!
call infog2l(i, j, desca, nprow, npcol, myrow, mycol, i_loc, j_loc, proc_row, proc_col)
!
if (myrow == proc_row .and. mycol == proc_col) then
if(i>=j) a_loc(i_loc,j_loc) = real(rrr(i),rk)/real(1099511627776.0,rk)
if(i < j) a_loc(i_loc,j_loc) = real(rrr(j),rk)/real(1099511627776.0,rk)
if(i==j) a_loc(i_loc,j_loc) = a_loc(i_loc,j_loc) + real(10.0,rk) + real(j,rk)
endif
!
!if (j == i .and. a_temp(j) <= thresh) nroots = nroots + 1
!
enddo
enddo
call blacs_barrier(context, 'a')
!
else
!
! ---------------------------------------------------- !
! read headings and matrix dimensions from matrix file !
! ---------------------------------------------------- !
if ( verbose>=4 ) write(out, '("j,gamma = ",2i4)') jrot,gamma
!
write(jchar, '(i4)') jrot
write(symchar, '(i4)') gamma
!filename = 'bterm'//trim(adjustl(jchar))//'_'//trim(adjustl(symchar))
!
filename = 'matrix'//trim(adjustl(jchar))//'_'//trim(adjustl(symchar))//'.chk'
if ( verbose>=4 ) write(out, '(a)') filename
!
chkptIO = 10+iam
!
open(chkptIO,form='unformatted',action='read',position='rewind',file=filename)
!
!read(chkptIO) buf(1:11)
!if (buf(1:11)/='Start bterm') then
! write(out, '(/a)') 'error: buf(1:11)/=Start bterm'
! stop
!endif
!
rewind(chkptIO)
!
if (sparse) then
!
read(chkptIO) buf(1:11)
if (buf(1:11)/='Start bterm') then
write(out, '(/a)') 'error: buf(1:11)/= Start bterm'
stop
endif
!
endif
!
read(chkptIO) dimen_s
!
allocate(bterm(dimen_s,2),w(dimen_s),a_temp(dimen_s),stat=info)
call ArrayStart(context,iam,'diag_scalapack:bterm',info,size(bterm),kind(bterm))
call ArrayStart(context,iam,'diag_scalapack:w',info,size(w),kind(w))
call ArrayStart(context,iam,'diag_scalapack:a_temp',info,size(a_temp),kind(a_temp))
!
if (verbose>=3) call MemoryReport(context,iam,memory_now,memory_max)
!
!dec$ if (blacs_ > 0)
call dgsum2d( context,'A', 'i-ring',1,1,memory_now,1,0,0)
call dgsum2d( context,'A', 'i-ring',1,1,memory_max,1,0,0)
!
if (verbose>=3.and.iam==0) write (out,"(t2,'Total memory = ',t47,f18.8,' Gb')") memory_now
if (verbose>=3.and.iam==0) write (out,"(t2,'Maximal memory = ',t47,f18.8,' Gb (',f16.1,')')") memory_max,memory_limit
!
!dec$ end if
!
if (sparse) then
!
read(chkptIO) bterm(1:dimen_s,1:2)
!
!close(chkptIO)
!
!call blacs_barrier(context, 'a')
!
max_nelem = 0
!
do i=1,dimen_s
nelem = bterm(i,2) - bterm(i,1) + 1
!if (iam == 0) then
! write(out,'(/a,i4,a,i4,a,i4)') 'row: ', i, ' bterm(1): ', bterm(i,1), ' bterm(2): ', bterm(i,2)
!endif
if (nelem .gt. max_nelem) then
max_nelem = nelem
endif
enddo
!
else
!
max_nelem = dimen_s
!
endif
!
if (iam == 0.and.verbose>=4) then
write(out,"(/'The matrix of the size ', i16, ' will be read. The maximum number of non-zero elements in a row is ', i16)") dimen_s, max_nelem
endif
!
! --------------------- !
! define the block size !
! --------------------- !
!
nb = min ( dimen_s/nprow, dimen_s/npcol )
nb = min ( nb, 64 )
nb = max(nb,1)
!
! -------------------------------------------------- !
! define local array size and initialize descriptors !
! -------------------------------------------------- !
!
loc_r = numroc(dimen_s,nb,myrow,0,nprow)
loc_c = numroc(dimen_s,nb,mycol,0,npcol)
lda = max (1,loc_r)
!
allocate(a_loc(loc_r,loc_c),z_loc(loc_r,loc_c),stat=info)
matsize = int(loc_r,kind=hik)*int(loc_c,kind=hik)
call ArrayStart(context,iam,'diag_scalapack:a_loc',info,size(a_loc),kind(a_loc),matsize)
call ArrayStart(context,iam,'diag_scalapack:z_loc',info,size(z_loc),kind(z_loc),matsize)
!
!
call descinit( desca, dimen_s, dimen_s, nb, nb, 0, 0, context, lda, info)
call descinit( descz, dimen_s, dimen_s, nb, nb, 0, 0, context, lda, info)
!
! ---------------------------------------------- !
! read the input matrix in a distributed fassion !
! ---------------------------------------------- !
!
!filename = 'hmat'//trim(adjustl(jchar))//'_'//trim(adjustl(symchar))
!
!open(chkptIO,form='unformatted',action='read',position='rewind',file=filename)
!
!call blacs_barrier(context, 'a')
t1 = MPI_Wtime()
!
!nroots = 0
!
read(chkptIO) buf(1:12)
if (buf(1:12)/='Start matrix') then
write(out, '(/a)') 'error: buf(1:12)/= Start matrix'
stop
endif
!
do i=1,dimen_s
!
if (sparse) then
!
read(chkptIO) a_temp(bterm(i,1):bterm(i,2))
!
if (bterm(i,1) > 1) then
!
do j=1,bterm(i,1)-1
!
call infog2l(i, j, desca, nprow, npcol, myrow, mycol, i_loc, j_loc, proc_row, proc_col)
!
if (myrow == proc_row .and. mycol == proc_col) a_loc(i_loc,j_loc) = 0.0d0
!
enddo
!
endif
!
do j=bterm(i,1),bterm(i,2)
!
call infog2l(i, j, desca, nprow, npcol, myrow, mycol, i_loc, j_loc, proc_row, proc_col)
!
if (j <= i) then
!
if (myrow == proc_row .and. mycol == proc_col) a_loc(i_loc,j_loc) = a_temp(j)
!
endif
!
!if (j == i .and. a_temp(j) <= thresh) nroots = nroots + 1
!
enddo
!
else
!
read(chkptIO) a_temp
!
do j=1,dimen_s
!
call infog2l(i, j, desca, nprow, npcol, myrow, mycol, i_loc, j_loc, proc_row, proc_col)
!
if (j <= i) then
!
if (myrow == proc_row .and. mycol == proc_col) a_loc(i_loc,j_loc) = a_temp(j)
!
endif
!
!if (j == i .and. a_temp(j) <= thresh) nroots = nroots + 1
!
enddo
!
endif
!
enddo
!
read(chkptIO) buf(1:10)
if (buf(1:10)/='End matrix') then
write(out, '(/a)') 'error: buf(1:10)/= End matrix'
stop
endif
!
call blacs_barrier(context, 'a')
t2 = MPI_Wtime()
!
if (iam == 0.and.verbose>=4) then
write(out,'(/a,f12.6,a)') 'Time to read and distribute matrix is ',t2-t1,' sec'
endif
!
close(chkptIO)
!
deallocate(a_temp, bterm)
call ArrayStop(context,'diag_scalapack:a_temp')
call ArrayStop(context,'diag_scalapack:bterm')
endif
!
! -------------------------- !
! define remaining workspace !
! -------------------------- !
!
select case (eigensolver)
!
case (1)
!
trilwmin = 3*dimen_s + max( nb*( loc_r+1 ), 3*nb)
!
lwork = max( 1 + 6*dimen_s + 2*loc_r*loc_c, trilwmin) + 2*dimen_s
liwork = 7*dimen_s + 8*npcol + 2
!
allocate(work(lwork), iwork(liwork), stat=info)
call ArrayStart(context,iam,'diag_scalapack:work',info,size(work),kind(work))
call ArrayStart(context,iam,'diag_scalapack:iwork',info,size(iwork),kind(iwork))
!
if (iam == 0.and.verbose>=4) then
write(out,"(/'lwork = ', i16, ' liwork = ', i16, ' lda = ', i16, ' loc_r = ', i16, ' loc_c = ', i16)") lwork, liwork, lda, loc_r, loc_c
endif
!
if (verbose>=4) call MemoryReport(context,iam,memory_now,memory_max)
!
! -------------------------------------------------------------------------------------- !
! do any tests or evaluations here, before calling diagonalization subroutine, if needed !
! -------------------------------------------------------------------------------------- !
!
!lwork = -1
!liwork = -1
!call pdsyevd('V', 'U', dimen_s, a_loc, 1, 1, desca, w, z_loc, 1, 1, descz, work, lwork, iwork, liwork, info)
!write(out,*) 'computed optimal lwork = ', work(1), 'liwork = ', iwork(1)
!call blacs_gridexit(context)
!call blacs_exit(0)
!stop
!
! ---------------------------------------------- !
! call pdsyevd to compute the eigendecomposition !
! ---------------------------------------------- !
!
call blacs_barrier(context, 'a')
t1 = MPI_Wtime()
!
!lwork = 10 ; liwork = 10
!
call pdsyevd('V', 'L', dimen_s, a_loc, 1, 1, desca, w, z_loc, 1, 1, descz, work, lwork, iwork, liwork, info)
!
nvals = dimen_s
!
case (2)
!
range = 'I'
!
VL = 0
VU = 1e6
!
IL = 1
IU = nroots
!
nvals = dimen_s
nvects = dimen_s
lwork = -1 ; liwork = -1
!
abstol = 2.0*PDLAMCH(context,'U')
orfac = -1e-4
!
allocate(iclustr(2*nprow*npcol),gap(nprow*npcol),ifail(dimen_s), stat=info)
call ArrayStart(context,iam,'diag_scalapack:iclustr',info,size(iclustr),kind(iclustr))
call ArrayStart(context,iam,'diag_scalapack:gap',info,size(gap),kind(gap))
call ArrayStart(context,iam,'diag_scalapack:ifail',info,size(ifail),kind(ifail))
!
call pdsyevx('V', range, 'L', dimen_s, a_loc, 1, 1, desca, vl, vu, il,iu, abstol, nvals, nvects, w, orfac, z_loc, 1, 1, descz, work_, &
lwork, iwork_, liwork, ifail, iclustr, gap, info)
!
lwork = work_(1)*1.3
liwork = iwork_(1)*1.3
!
if (verbose>=4 ) write(out,"(/'iam = ',i4,' lwork = ', i16, ' liwork = ', i16, ' lda = ', i16)") iam,lwork, liwork, lda
!
allocate(work(lwork), iwork(liwork), stat=info)
call ArrayStart(context,iam,'diag_scalapack:work',info,size(work),kind(work))
call ArrayStart(context,iam,'diag_scalapack:iwork',info,size(iwork),kind(iwork))
!
!if (iam == 0) then
! write(out,"(/'lwork = ', i16, 'liwork = ', i16, 'lda = ', i16, 'loc_r = ', i16, 'loc_c = ', i16)") lwork, liwork, lda, loc_r, loc_c
!endif
!
call pdsyevx('V', range, 'L', dimen_s, a_loc, 1, 1, desca, vl, vu, il,iu, abstol, nvals, nvects, w, orfac, z_loc, 1, 1, descz, &
work, lwork, iwork, liwork, ifail, iclustr, gap, info)
!
if (iam == 0.and.verbose>=4) then
write(out,"(/'nvals = ', i16, 'nvetcs = ', i16)") nvals,nvects
endif
!
case default
!
write(out,'("Uknown eigensolver = ",i)'), eigensolver
stop "Uknown eigensolver = "
!
end select
!
call blacs_barrier(context, 'a')
t2 = MPI_Wtime()
!
! ------------------------------ !
! do tests on convergence if any !
! ------------------------------ !
!
if (iam == 0.and.verbose>=3) then
write(out,"(/'info = ', i8)") info
if (info .eq. 0) then
write(out,"(/'Diagonalization finished successfully!')")
write(out,'(/a,f12.6,a)') 'Time to diagonalize matrix is ',t2-t1,' sec'
else if (info .lt. 0) then
write(out,"(/'Info is less than zero. Info is equal to ', i8)") info
else
write(out,"(/'Info is larger than zero. Info is equal to ', i8)") info
endif
endif
!
! ------------------------------------------- !
! Print or store eigenvalues and eigenvectors !
! ------------------------------------------- !
!
if (iam == 0 .and. info == 0) then
!
write(out,"(/'Computed eigenvalues:')")
!
do i=1,dimen_s
!
!nroots = nroots + 1
!
write(out,'(f18.8)') w(i)-zpe
!
enddo
!
endif
!
! -------------------------------- !
! Print eigenvectors with PDLAPRNT !
! -------------------------------- !
!
if(gen_mat==.false.) then
call blacs_barrier(context, 'a')
t1 = MPI_Wtime()
!
!
!open(12,form='unformatted',action='write',file='eigenvectors')
!
write(unitfname,"('eigensolution for j = ',i6,' sym = ',i4)") jrot,gamma
!
call IOStart(trim(unitfname),chkptIO)
!
!
write(str_row,'(i4)') myrow
write(str_col,'(i4)') mycol
!
!
write(jchar, '(i4)') jrot
write(symchar, '(i4)') gamma
filename = 'solution_'//trim(adjustl(jchar))//'_'//trim(adjustl(symchar))//'_'//trim(adjustl(str_row))//'_'//trim(adjustl(str_col))//'.chk'
!--------------------------------------------------------------------------
! PRINT SOLUTION
!
call blacs_barrier(context, 'a')
!
filename = 'solution_'//trim(adjustl(jchar))//'_'//trim(adjustl(symchar))//'_'//trim(adjustl(str_row))//'_'//trim(adjustl(str_col))//'.chk'
!
write(out, '(/1x,a,1x,a,1x,a,1x,i3)') 'write eigenvectors into file=', trim(filename), 'iounit=', chkptIO
!
open(chkptIO, form='unformatted', action='write', status='unknown', position='rewind', file=filename, buffered='yes')
!
if (info/=0) then
write(out, '(/a,1x,a)') 'error while opening file=', trim(filename)
stop
endif
!
nvals = 0
do idimen=1, dimen_s
if (abs(w(idimen)-zpe)<=energy_thresh) then
nvals = nvals + 1
else
exit
endif
enddo
!
write(chkptIO) nprow, npcol
write(chkptIO) 'Start energies'
write(chkptIO) dimen_s, nvals
write(chkptIO) w(1:nvals)
write(chkptIO) 'End energies'
!
write(chkptIO) loc_r,loc_c
write(chkptIO) 'Start vectors'
!
do idimen=1, dimen_s
!
do jdimen=1, nvals
!
call infog2l(idimen, jdimen, descz, nprow, npcol, myrow, mycol, i, j, iprow, ipcol)
!
if (myrow==iprow .and. mycol==ipcol) then
!
if (abs(z_loc(i,j))>=coef_thresh) write(chkptIO) idimen, jdimen, z_loc(i,j)
!
endif
!
enddo
!
enddo
!
write(chkptIO) 'End vectors'
!
call blacs_barrier(context, 'a')
!
t2 = MPI_Wtime()
!
if (iam == 0.and.verbose>=4) then
write(out,'(/a,f12.6,a)') 'Time to write vectors: ',t2-t1,' sec'
endif
!
close(chkptIO)
!
write(out, '(1x,a,1x,i3)') 'done for iounit=', chkptIO
!
call blacs_barrier(context, 'a')
!
!--------------------------------------------------------------------------
!
!write(chkptIO,*) dimen_s, nprow, npcol, myrow, mycol, loc_r, loc_c
!
!!write(chkptIO,*) myrow, mycol, loc_r, loc_r,nroots
!
!write(chkptIO,*) 'Start vectors'
!write(chkptIO,*) z_loc
!write(chkptIO,*) 'End vectors'
!
if (myrow==0.and.mycol==0) then
!
filename = 'solution_'//trim(adjustl(jchar))//'_'//trim(adjustl(symchar))//'.tmp'
open(chkptIO, action='write', status='unknown', position='rewind', file=filename, iostat=info)
!
write(chkptIO,*) 'Start energies'
write(chkptIO,*) dimen_s,nvals
write(chkptIO,*) w(1:nvals)
write(chkptIO,*) 'End energies'
!
close(chkptIO)
!
endif
!
call blacs_barrier(context, 'a')
!
!filename = 'solution_'//trim(adjustl(jchar))//'_'//trim(adjustl(symchar))//'_'//trim(adjustl(str_row))//'_'//trim(adjustl(str_col))//'.tmp'
!write(out, '(/1x,a,1x,a,1x,a,1x,i3)') 'write eigenvectors into file=', trim(filename), 'iounit=', chkptIO
!!
!open(chkptIO, action='write', status='unknown', position='rewind', file=filename, iostat=info)
!write(chkptIO,*) myrow, mycol, loc_r, loc_r,nroots
!write(chkptIO,*) 'Start vectors'
!write(chkptIO,*) z_loc(:,1:nroots)
!write(chkptIO,*) 'End vectors'
!
!if (myrow==0.and.mycol==0) then
! !
! !open(chkptIO,form='unformatted',action='write',position='rewind',status='replace',file=filename)
! !
! write(chkptIO,*) 'Start energies'
! write(chkptIO,*) dimen_s,nvals
! write(chkptIO,*) w(1:nvals)
! write(chkptIO,*) 'End energies'
! !
! !write(chkptIO) 'Start vectors'
! !
!endif
!
!close(chkptIO)
!call blacs_barrier(context, 'a')
!
!do j=1,nvals
! !
! do i=1,dimen_s
! !
! call infog2l(i, j, descz, nprow, npcol, myrow, mycol, i_loc, j_loc, proc_row, proc_col)
! !
! if (myrow == proc_row .and. mycol == proc_col) write(2000,"(2i8,2x,g26.18)") i,j,z_loc(i_loc,j_loc)
! !
! enddo
! !
! !
!enddo
!
!call pdlaprnt(dimen_s, dimen_s, z_loc, 1, 1, descz, 0, 0, 'A', chkptIO, work)
!
!call pdlaprnt_local(dimen_s, dimen_s, z_loc, 1, 1, descz, 0, 0, 'A', 12, work)
!
!close(12)
!
!nvals,nvects
!dec$ if (blacs_ > 0)
if ( iam==0 ) then
call igebs2d(context, 'all', 'i-ring', 1, 1,nvals, 1 )
call igebs2d(context, 'all', 'i-ring', 1, 1,nvects, 1 )
else
call igebr2d(context, 'all', 'i-ring', 1, 1,nvals_, 1, 0, 0 )
call igebr2d(context, 'all', 'i-ring', 1, 1,nvects_, 1, 0, 0 )
!
if (nvals/=nvals_.or.nvects/=nvects_) then
!
write(out,"('nvals = ',i8,' or nvects from ',i4,' do not agree with values from iam = 0: ',i8)") nvals_,nvects_,iam,nvals,nvects
!
stop 'nvals do not agree'
!
endif
!
endif
!dec$ endif
!
else
t1 = MPI_Wtime()
write(jchar, '(i4)') mat_len
call blacs_barrier(context, 'a')
allocate(local_vecs(1:dimen_s))
call ArrayStart(context,iam,'diag_scalapack:local_vecs',info,size(local_vecs),kind(local_vecs))
!
filename = 'solution_gen-mat_N-'//trim(adjustl(jchar))//'_'//'.chk'
!
if(iam==0) write(out, '(/1x,a,1x,a,1x,a,1x,i3)') 'writing first 10 eigenvectors into file=', trim(filename), 'iounit=', chkptIO
!
if(iam==0) open(chkptIO, form='unformatted', action='write', status='unknown', position='rewind', file=filename, buffered='yes')
!
do idimen=1, dimen_s
local_vecs = 0
!
do jdimen=1, min(dimen_s,10)
!
call infog2l(idimen, jdimen, descz, nprow, npcol, myrow, mycol, i, j, iprow, ipcol)
!
if (myrow==iprow .and. mycol==ipcol) then
!
local_vecs(idimen) = z_loc(i,j)
!
endif
!
enddo
!
call dgsum2d(context, 'all', ' ', dimen_s, 1, local_vecs, -1, -1, 0 )
if(iam==0) write(chkptIO) local_vecs
enddo
deallocate(local_vecs)
call ArrayStop(context,'diag_scalapack:local_vecs')
!
!
call blacs_barrier(context, 'a')
!
t2 = MPI_Wtime()
!
if (iam == 0.and.verbose>=4) then