mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-09-01 05:33:40 +02:00
This commit is contained in:
parent
e876f635d6
commit
f671c669f8
@ -31,14 +31,14 @@ END_PROVIDER
|
||||
integer*8 :: ndim8
|
||||
integer :: rank
|
||||
double precision :: tau, tau2
|
||||
double precision, pointer :: L(:,:)
|
||||
double precision, pointer :: L(:,:), Delta(:,:)
|
||||
|
||||
double precision :: s
|
||||
double precision :: dscale, dscale_tmp
|
||||
|
||||
double precision, allocatable :: D(:), Ltmp_p(:,:), Ltmp_q(:,:), D_sorted(:), Delta_col(:), Delta(:,:)
|
||||
double precision, allocatable :: D(:), Ltmp_p(:,:), Ltmp_q(:,:), D_sorted(:), Delta_col(:)
|
||||
integer, allocatable :: addr1(:), addr2(:)
|
||||
integer*8, allocatable :: Lset(:), Dset(:), addr3(:)
|
||||
integer*8, allocatable :: Lset(:), Dset(:)
|
||||
logical, allocatable :: computed(:)
|
||||
|
||||
integer :: i,j,k,m,p,q, dj, p2, q2, ii, jj
|
||||
@ -64,11 +64,8 @@ END_PROVIDER
|
||||
|
||||
type(c_ptr) :: c_pointer(2)
|
||||
integer :: fd(2)
|
||||
logical :: delta_on_disk
|
||||
integer :: dgemm_block_size, nqq
|
||||
double precision, allocatable :: dgemm_buffer1(:,:), dgemm_buffer2(:,:), dgemm_buffer3(:,:)
|
||||
|
||||
PROVIDE nproc
|
||||
PROVIDE nproc ao_cholesky_threshold do_direct_integrals qp_max_mem
|
||||
PROVIDE nucl_coord ao_two_e_integral_schwartz
|
||||
call set_multiple_levels_omp(.False.)
|
||||
|
||||
@ -88,19 +85,8 @@ END_PROVIDER
|
||||
|
||||
else
|
||||
|
||||
PROVIDE nucl_coord ao_two_e_integral_schwartz
|
||||
call set_multiple_levels_omp(.False.)
|
||||
|
||||
call resident_memory(mem0)
|
||||
|
||||
rank_max = min(ndim8,(qp_max_mem*1024_8*1024_8*1024_8/8_8)/ndim8)
|
||||
call mmap(trim(ezfio_work_dir)//'cholesky_ao_tmp', (/ ndim8, rank_max /), 8, fd(1), .False., .True., c_pointer(1))
|
||||
call c_f_pointer(c_pointer(1), L, (/ ndim8, rank_max /))
|
||||
! Deleting the file while it is open makes the file invisible on the filesystem,
|
||||
! and automatically deleted, even if the program crashes
|
||||
iunit = getUnitAndOpen(trim(ezfio_work_dir)//'cholesky_ao_tmp', 'R')
|
||||
close(iunit,status='delete')
|
||||
|
||||
if (do_direct_integrals) then
|
||||
if (ao_two_e_integral(1,1,1,1) < huge(1.d0)) then
|
||||
! Trigger providers inside ao_two_e_integral
|
||||
@ -113,8 +99,12 @@ END_PROVIDER
|
||||
tau = ao_cholesky_threshold
|
||||
tau2 = tau*tau
|
||||
|
||||
mem = 6.d0 * memory_of_double8(ndim8) + 6.d0 * memory_of_int8(ndim8)
|
||||
call check_mem(mem, irp_here)
|
||||
rank = 0
|
||||
|
||||
allocate( D(ndim8), Lset(ndim8), Dset(ndim8), D_sorted(ndim8))
|
||||
allocate( addr1(ndim8), addr2(ndim8), Delta_col(ndim8) )
|
||||
|
||||
call resident_memory(mem0)
|
||||
|
||||
call print_memory_usage()
|
||||
|
||||
@ -127,46 +117,35 @@ END_PROVIDER
|
||||
print *, '============ ============='
|
||||
|
||||
|
||||
rank = 0
|
||||
|
||||
allocate( D(ndim8), Lset(ndim8), Dset(ndim8), D_sorted(ndim8))
|
||||
allocate( addr1(ndim8), addr2(ndim8), addr3(ndim8) )
|
||||
!print *, 'allocate : (D(ndim8))', memory_of_int8(ndim8)
|
||||
!print *, 'allocate : (Lset(ndim8))', memory_of_int8(ndim8)
|
||||
!print *, 'allocate : (Dset(ndim8))', memory_of_int8(ndim8)
|
||||
!print *, 'allocate : (4,addr(ndim8))', memory_of_int8(4_8*ndim8)
|
||||
|
||||
! 1.
|
||||
k=0
|
||||
i8=0
|
||||
do j=1,ao_num
|
||||
do i=1,ao_num
|
||||
k = k+1
|
||||
addr1(k) = i
|
||||
addr2(k) = j
|
||||
addr3(k) = (i-1)*ao_num + j
|
||||
i8 = i8+1
|
||||
addr1(i8) = i
|
||||
addr2(i8) = j
|
||||
enddo
|
||||
enddo
|
||||
|
||||
if (do_direct_integrals) then
|
||||
!$OMP PARALLEL DO DEFAULT(SHARED) PRIVATE(i8) SCHEDULE(dynamic,16)
|
||||
!$OMP PARALLEL DO DEFAULT(SHARED) PRIVATE(i8) SCHEDULE(dynamic,21)
|
||||
do i8=ndim8,1,-1
|
||||
D(i8) = ao_two_e_integral(addr1(i8), addr2(i8), &
|
||||
addr1(i8), addr2(i8))
|
||||
enddo
|
||||
!$OMP END PARALLEL DO
|
||||
else
|
||||
!$OMP PARALLEL DO DEFAULT(SHARED) PRIVATE(i8) SCHEDULE(dynamic,16)
|
||||
!$OMP PARALLEL DO DEFAULT(SHARED) PRIVATE(i8) SCHEDULE(dynamic,21)
|
||||
do i8=ndim8,1,-1
|
||||
D(i8) = get_ao_two_e_integral(addr1(i8), addr1(i8), &
|
||||
addr2(i8), addr2(i8), &
|
||||
ao_integrals_map)
|
||||
addr2(i8), addr2(i8), ao_integrals_map)
|
||||
enddo
|
||||
!$OMP END PARALLEL DO
|
||||
endif
|
||||
|
||||
D_sorted(:) = -D(:)
|
||||
call dsort_noidx_big(D_sorted,ndim8)
|
||||
D_sorted(:) = dabs(D_sorted(:))
|
||||
|
||||
D_sorted(:) = -D_sorted(:)
|
||||
Dmax = D_sorted(1)
|
||||
|
||||
! 2.
|
||||
@ -174,12 +153,24 @@ END_PROVIDER
|
||||
dscale_tmp = dscale*dscale*Dmax
|
||||
np8=0_8
|
||||
do p8=1,ndim8
|
||||
if ( dscale_tmp*D(p8) > tau2 ) then
|
||||
if ( dscale_tmp*D(p8) >= tau2 ) then
|
||||
np8 = np8+1_8
|
||||
Lset(np8) = p8
|
||||
endif
|
||||
enddo
|
||||
np = np8
|
||||
if (np <= 0) stop 'np<=0'
|
||||
if (np > ndim8) stop 'np>ndim8'
|
||||
|
||||
rank_max = min(np,20*elec_num*elec_num)
|
||||
call mmap(trim(ezfio_work_dir)//'cholesky_ao_tmp', (/ ndim8, rank_max /), 8, fd(1), .False., .True., c_pointer(1))
|
||||
call c_f_pointer(c_pointer(1), L, (/ ndim8, rank_max /))
|
||||
|
||||
! Deleting the file while it is open makes the file invisible on the filesystem,
|
||||
! and automatically deleted, even if the program crashes
|
||||
iunit = getUnitAndOpen(trim(ezfio_work_dir)//'cholesky_ao_tmp', 'R')
|
||||
close(iunit,status='delete')
|
||||
|
||||
|
||||
! 3.
|
||||
N = 0
|
||||
@ -187,85 +178,59 @@ END_PROVIDER
|
||||
! 4.
|
||||
i = 0
|
||||
|
||||
mem = memory_of_double(np) & ! Delta(np,nq)
|
||||
+ (np+1)*memory_of_double(block_size) ! Ltmp_p(np,block_size) + Ltmp_q(nq,block_size)
|
||||
|
||||
! call check_mem(mem)
|
||||
|
||||
! 5.
|
||||
do while ( (Dmax > tau).and.(rank*1_8 < min(ndim8,rank_max)) )
|
||||
do while ( (Dmax > tau).and.(np > 0) )
|
||||
! a.
|
||||
i = i+1
|
||||
|
||||
|
||||
! Inrease s until the arrays fit in memory
|
||||
s = 0.01d0
|
||||
block_size = max(N,24)
|
||||
|
||||
! Determine nq so that Delta fits in memory
|
||||
|
||||
s = 0.1d0
|
||||
Dmin = max(s*Dmax,tau)
|
||||
do nq=2,np-1
|
||||
if (D_sorted(nq) < Dmin) exit
|
||||
enddo
|
||||
|
||||
do while (.True.)
|
||||
|
||||
! b.
|
||||
Dmin = max(s*Dmax,tau)
|
||||
mem = mem0 &
|
||||
+ np*memory_of_double(nq) & ! Delta(np,nq)
|
||||
+ (np+nq)*memory_of_double(block_size) & ! Ltmp_p(np,block_size) + Ltmp_q(nq,block_size)
|
||||
+ memory_of_int(nq) ! computed(nq)
|
||||
|
||||
! c.
|
||||
nq=0
|
||||
do p=1,np
|
||||
if ( D(Lset(p)) > Dmin ) then
|
||||
nq = nq+1
|
||||
Dset(nq) = Lset(p)
|
||||
endif
|
||||
enddo
|
||||
|
||||
|
||||
mem = mem0 &
|
||||
+ np*memory_of_double(nq)
|
||||
|
||||
!print *, 'mem = ', mem
|
||||
if (mem > qp_max_mem/2) then
|
||||
s = s*2.d0
|
||||
if (mem > qp_max_mem*0.5d0) then
|
||||
nq = nq/2
|
||||
else
|
||||
exit
|
||||
endif
|
||||
|
||||
if ((s > 1.d0).or.(nq == 0)) then
|
||||
call print_memory_usage()
|
||||
print *, 'Required peak memory: ', mem, 'Gb'
|
||||
call resident_memory(mem)
|
||||
print *, 'Already used memory: ', mem, 'Gb'
|
||||
print *, 'Not enough memory. Reduce cholesky threshold'
|
||||
stop -1
|
||||
endif
|
||||
|
||||
if (s > 0.3d0) then
|
||||
exit
|
||||
endif
|
||||
|
||||
enddo
|
||||
|
||||
! d., e.
|
||||
mem = mem0 &
|
||||
+ memory_of_int(nq) &! computed(nq)
|
||||
+ np*memory_of_int(nq) &! computed(nq)
|
||||
+ memory_of_double(np) &! Delta_col(np)
|
||||
+ 7*memory_of_double8(ndim8) &! D, Lset, Dset, D_sorted, addr[1-3]
|
||||
+ np*memory_of_double(nq) &! Delta(np,nq)
|
||||
+ (np+nq)*memory_of_double(block_size) ! Ltmp_p(np,block_size) + Ltmp_q(nq,block_size)
|
||||
|
||||
if (1.1*mem > qp_max_mem) then
|
||||
! call mmap(trim(ezfio_work_dir)//'cholesky_delta', (/ np*1_8, nq*1_8 /), 8, fd(2), .False., .True., c_pointer(2))
|
||||
! call c_f_pointer(c_pointer(2), Delta, (/ np, nq /))
|
||||
|
||||
! ! Deleting the file while it is open makes the file invisible on the filesystem,
|
||||
! ! and automatically deleted, even if the program crashes
|
||||
iunit = getUnitAndOpen(trim(ezfio_work_dir)//'cholesky_delta', 'R')
|
||||
close(iunit,status='delete')
|
||||
open(unit=iunit, access='DIRECT', form='UNFORMATTED', RECL=(np+1)*8, &
|
||||
ASYNCHRONOUS='YES', file=trim(ezfio_work_dir)//'cholesky_delta')
|
||||
delta_on_disk = .True.
|
||||
else
|
||||
allocate(Delta(np,nq))
|
||||
delta_on_disk = .False.
|
||||
if (nq <= 0) then
|
||||
print *, nq
|
||||
stop 'bug in cholesky: nq <= 0'
|
||||
endif
|
||||
!print *, delta_on_disk
|
||||
|
||||
allocate(Delta_col(np))
|
||||
Dmin = D_sorted(nq)
|
||||
nq=0
|
||||
do p=1,np
|
||||
if ( D(Lset(p)) >= Dmin ) then
|
||||
nq = nq+1
|
||||
Dset(nq) = Lset(p)
|
||||
endif
|
||||
enddo
|
||||
|
||||
|
||||
allocate(Delta(np,nq))
|
||||
allocate(Ltmp_p(np,block_size), stat=ierr)
|
||||
!print *, 'allocate : Ltmp_p(np,block_size)', memory_of_double8(np*block_size*1_8), np, block_size
|
||||
|
||||
if (ierr /= 0) then
|
||||
call print_memory_usage()
|
||||
@ -274,7 +239,6 @@ END_PROVIDER
|
||||
endif
|
||||
|
||||
allocate(Ltmp_q(nq,block_size), stat=ierr)
|
||||
!print *, 'allocate : Ltmp_q(nq,block_size)', memory_of_double8(nq*block_size*1_8), nq, block_size
|
||||
|
||||
if (ierr /= 0) then
|
||||
call print_memory_usage()
|
||||
@ -287,7 +251,6 @@ END_PROVIDER
|
||||
computed(:) = .False.
|
||||
|
||||
|
||||
!print *, 'N, rank, block_size', N, rank, block_size
|
||||
!$OMP PARALLEL DEFAULT(SHARED) PRIVATE(k,p,q)
|
||||
do k=1,N
|
||||
!$OMP DO
|
||||
@ -305,81 +268,18 @@ END_PROVIDER
|
||||
!$OMP BARRIER
|
||||
!$OMP END PARALLEL
|
||||
|
||||
PROVIDE nproc
|
||||
|
||||
if (delta_on_disk) then
|
||||
|
||||
dgemm_block_size = nproc*4
|
||||
|
||||
allocate (dgemm_buffer1(np,dgemm_block_size))
|
||||
allocate (dgemm_buffer3(np,dgemm_block_size))
|
||||
allocate (dgemm_buffer2(dgemm_block_size,N))
|
||||
|
||||
if (N>0) then
|
||||
! Blocking improves I/O performance
|
||||
|
||||
|
||||
do jj=1,nq,dgemm_block_size
|
||||
|
||||
nqq = min(nq, jj+dgemm_block_size-1) - jj + 1
|
||||
|
||||
!$OMP PARALLEL DO DEFAULT(SHARED) PRIVATE(q,ii)
|
||||
do ii=1,N
|
||||
do q=jj,jj+nqq-1
|
||||
dgemm_buffer2(q-jj+1,ii) = Ltmp_q(q,ii)
|
||||
enddo
|
||||
enddo
|
||||
!$OMP END PARALLEL DO
|
||||
|
||||
print *, np, nq, jj, nqq, N
|
||||
call dgemm('N', 'T', np, nqq, N, -1.d0, &
|
||||
Ltmp_p, np, dgemm_buffer2, dgemm_block_size, 0.d0, dgemm_buffer1, np)
|
||||
|
||||
wait(iunit)
|
||||
dgemm_buffer3(:,:) = dgemm_buffer1(:,:)
|
||||
! !$OMP PARALLEL DO DEFAULT(SHARED) PRIVATE(q)
|
||||
do q=jj,jj+nqq-1
|
||||
write(iunit, ASYNCHRONOUS='YES', rec=q) dgemm_buffer3(1:np, q-jj+1)
|
||||
enddo
|
||||
! !$OMP END PARALLEL DO
|
||||
|
||||
enddo
|
||||
print *, 'ok1'
|
||||
|
||||
else
|
||||
|
||||
|
||||
dgemm_buffer1(1:np,1) = 0.d0
|
||||
|
||||
! !$OMP PARALLEL DO DEFAULT(SHARED) PRIVATE(q)
|
||||
do q=1,nq
|
||||
write(iunit, ASYNCHRONOUS='YES', rec=q) dgemm_buffer1(1:np, 1)
|
||||
enddo
|
||||
! !$OMP END PARALLEL DO
|
||||
|
||||
endif
|
||||
|
||||
deallocate(dgemm_buffer1, dgemm_buffer2)
|
||||
if (delta_on_disk) wait(iunit)
|
||||
deallocate(dgemm_buffer3)
|
||||
|
||||
|
||||
else
|
||||
|
||||
if (N>0) then
|
||||
if (N>0) then
|
||||
|
||||
call dgemm('N', 'T', np, nq, N, -1.d0, &
|
||||
Ltmp_p(1,1), np, Ltmp_q(1,1), nq, 0.d0, Delta, np)
|
||||
|
||||
else
|
||||
else
|
||||
|
||||
!$OMP PARALLEL DO DEFAULT(SHARED) PRIVATE(q,j)
|
||||
do q=1,nq
|
||||
Delta(:,q) = 0.d0
|
||||
enddo
|
||||
!$OMP END PARALLEL DO
|
||||
|
||||
endif
|
||||
!$OMP PARALLEL DO DEFAULT(SHARED) PRIVATE(q,j)
|
||||
do q=1,nq
|
||||
Delta(:,q) = 0.d0
|
||||
enddo
|
||||
!$OMP END PARALLEL DO
|
||||
|
||||
endif
|
||||
|
||||
@ -395,64 +295,20 @@ print *, 'ok1'
|
||||
do j=1,nq
|
||||
|
||||
if ( (Qmax <= Dmin).or.(N+j*1_8 > ndim8) ) exit
|
||||
|
||||
! i.
|
||||
rank = N+j
|
||||
if (rank == rank_max) then
|
||||
print *, 'cholesky: rank_max reached'
|
||||
exit
|
||||
endif
|
||||
|
||||
if (iblock == block_size) then
|
||||
|
||||
if (delta_on_disk) then
|
||||
! Blocking improves I/O performance
|
||||
|
||||
dgemm_block_size = nproc*4
|
||||
allocate (dgemm_buffer1(np,dgemm_block_size))
|
||||
allocate (dgemm_buffer2(dgemm_block_size,block_size))
|
||||
|
||||
do jj=1,nq,dgemm_block_size
|
||||
nqq = min(nq, jj+dgemm_block_size-1) - jj + 1
|
||||
|
||||
!$OMP PARALLEL DEFAULT(SHARED) PRIVATE(q,ii)
|
||||
!$OMP DO
|
||||
do ii=1,block_size
|
||||
do q=jj,jj+nqq-1
|
||||
dgemm_buffer2(q-jj+1,ii) = Ltmp_q(q,ii)
|
||||
enddo
|
||||
enddo
|
||||
!$OMP END DO
|
||||
!$OMP END PARALLEL
|
||||
|
||||
! !$OMP DO
|
||||
do q=jj,jj+nqq-1
|
||||
read(iunit, rec=q) dgemm_buffer1(1:np, q-jj+1)
|
||||
enddo
|
||||
! !$OMP END DO
|
||||
|
||||
print *, np, nq, jj, nqq, block_size
|
||||
call dgemm('N', 'T', np, nqq, block_size, -1.d0, &
|
||||
Ltmp_p(1,1), np, dgemm_buffer2, dgemm_block_size, 1.d0, dgemm_buffer1, np)
|
||||
|
||||
wait(iunit)
|
||||
dgemm_buffer3 = dgemm_buffer1
|
||||
|
||||
! !$OMP PARALLEL DO DEFAULT(SHARED) PRIVATE(q)
|
||||
do q=jj,jj+nqq-1
|
||||
write(iunit, ASYNCHRONOUS='YES', rec=q) dgemm_buffer3(:, q-jj+1)
|
||||
enddo
|
||||
! !$OMP END PARALLEL DO
|
||||
|
||||
enddo
|
||||
print *, 'ok'
|
||||
deallocate(dgemm_buffer1, dgemm_buffer2)
|
||||
wait(iunit)
|
||||
deallocate(dgemm_buffer3)
|
||||
|
||||
else
|
||||
|
||||
call dgemm('N','T',np,nq,block_size,-1.d0, &
|
||||
call dgemm('N','T',np,nq,block_size,-1.d0, &
|
||||
Ltmp_p, np, Ltmp_q, nq, 1.d0, Delta, np)
|
||||
|
||||
endif
|
||||
|
||||
iblock = 0
|
||||
iblock = 0
|
||||
|
||||
endif
|
||||
|
||||
@ -469,71 +325,47 @@ print *, 'ok'
|
||||
enddo
|
||||
|
||||
iblock = iblock+1
|
||||
|
||||
if (delta_on_disk) then
|
||||
|
||||
read(iunit,rec=dj) Ltmp_p(1:np,iblock)
|
||||
|
||||
else
|
||||
|
||||
!$OMP PARALLEL DO PRIVATE(p)
|
||||
do p=1,np
|
||||
Ltmp_p(p,iblock) = Delta(p,dj)
|
||||
enddo
|
||||
!$OMP END PARALLEL DO
|
||||
|
||||
endif
|
||||
!$OMP PARALLEL DO PRIVATE(p)
|
||||
do p=1,np
|
||||
Ltmp_p(p,iblock) = Delta(p,dj)
|
||||
enddo
|
||||
!$OMP END PARALLEL DO
|
||||
|
||||
if (.not.computed(dj)) then
|
||||
m = dj
|
||||
if (do_direct_integrals) then
|
||||
!$OMP PARALLEL DO PRIVATE(k) SCHEDULE(dynamic,21)
|
||||
do k=1,np
|
||||
Delta_col(k) = 0.d0
|
||||
if (.not.ao_two_e_integral_zero( addr1(Lset(k)), addr1(Dset(m)),&
|
||||
addr2(Lset(k)), addr2(Dset(m)) ) ) then
|
||||
Delta_col(k) = &
|
||||
ao_two_e_integral(addr1(Lset(k)), addr2(Lset(k)),&
|
||||
addr1(Dset(m)), addr2(Dset(m)))
|
||||
else
|
||||
Delta_col(k) = 0.d0
|
||||
endif
|
||||
enddo
|
||||
!$OMP END PARALLEL DO
|
||||
else
|
||||
PROVIDE ao_integrals_map
|
||||
!$OMP PARALLEL DO PRIVATE(k) SCHEDULE(dynamic,21)
|
||||
do k=1,np
|
||||
Delta_col(k) = 0.d0
|
||||
if (.not.ao_two_e_integral_zero( addr1(Lset(k)), addr1(Dset(m)),&
|
||||
addr2(Lset(k)), addr2(Dset(m)) ) ) then
|
||||
Delta_col(k) = &
|
||||
get_ao_two_e_integral( addr1(Lset(k)), addr1(Dset(m)),&
|
||||
addr2(Lset(k)), addr2(Dset(m)), ao_integrals_map)
|
||||
else
|
||||
Delta_col(k) = 0.d0
|
||||
endif
|
||||
enddo
|
||||
!$OMP END PARALLEL DO
|
||||
endif
|
||||
|
||||
if (delta_on_disk) then
|
||||
|
||||
!$OMP PARALLEL DO PRIVATE(p)
|
||||
do p=1,np
|
||||
Ltmp_p(p,iblock) = Ltmp_p(p,iblock) + Delta_col(p)
|
||||
enddo
|
||||
!$OMP END PARALLEL DO
|
||||
|
||||
write(iunit, ASYNCHRONOUS='YES', rec=dj) Ltmp_p(1:np,iblock)
|
||||
|
||||
else
|
||||
|
||||
!$OMP PARALLEL DO PRIVATE(p)
|
||||
do p=1,np
|
||||
Ltmp_p(p,iblock) = Ltmp_p(p,iblock) + Delta_col(p)
|
||||
Delta(p,dj) = Ltmp_p(p,iblock)
|
||||
enddo
|
||||
!$OMP END PARALLEL DO
|
||||
|
||||
endif
|
||||
!$OMP PARALLEL DO PRIVATE(p)
|
||||
do p=1,np
|
||||
Ltmp_p(p,iblock) = Ltmp_p(p,iblock) + Delta_col(p)
|
||||
Delta(p,dj) = Ltmp_p(p,iblock)
|
||||
enddo
|
||||
!$OMP END PARALLEL DO
|
||||
|
||||
computed(dj) = .True.
|
||||
endif
|
||||
@ -572,30 +404,26 @@ print *, 'ok'
|
||||
|
||||
print '(I10, 4X, ES12.3)', rank, Qmax
|
||||
|
||||
deallocate(Delta_col)
|
||||
deallocate(Ltmp_p)
|
||||
deallocate(Ltmp_q)
|
||||
deallocate(computed)
|
||||
if (delta_on_disk) then
|
||||
close(iunit, status='delete')
|
||||
else
|
||||
deallocate(Delta)
|
||||
endif
|
||||
deallocate(Delta)
|
||||
|
||||
! i.
|
||||
N = rank
|
||||
|
||||
! j.
|
||||
Dmax = D(Lset(1))
|
||||
do p=1,np
|
||||
Dmax = max(Dmax, D(Lset(p)))
|
||||
enddo
|
||||
D_sorted(:) = -D(:)
|
||||
call dsort_noidx_big(D_sorted,ndim8)
|
||||
D_sorted(:) = -D_sorted(:)
|
||||
|
||||
Dmax = D_sorted(1)
|
||||
|
||||
dscale = 1.d0
|
||||
dscale_tmp = dscale*dscale*Dmax
|
||||
np8=0_8
|
||||
do p8=1,ndim8
|
||||
if ( dscale_tmp*D(p8) > tau2 ) then
|
||||
if ( dscale_tmp*D(p8) >= tau2 ) then
|
||||
np8 = np8+1_8
|
||||
Lset(np8) = p8
|
||||
endif
|
||||
@ -609,7 +437,6 @@ print *, 'ok'
|
||||
print *, ''
|
||||
|
||||
allocate(cholesky_ao(ao_num,ao_num,rank), stat=ierr)
|
||||
!print *, 'allocate : cholesky_ao(ao_num,ao_num,rank)', memory_of_double8(ao_num*ao_num*rank*1_8)
|
||||
|
||||
if (ierr /= 0) then
|
||||
call print_memory_usage()
|
||||
@ -621,7 +448,7 @@ print *, 'ok'
|
||||
!$OMP PARALLEL DO PRIVATE(k,j)
|
||||
do k=1,rank
|
||||
do j=1,ao_num
|
||||
cholesky_ao(1:ao_num,j,k) = L((j-1)*ao_num+1:j*ao_num,k)
|
||||
cholesky_ao(1:ao_num,j,k) = L((j-1_8)*ao_num+1_8:1_8*j*ao_num,k)
|
||||
enddo
|
||||
enddo
|
||||
!$OMP END PARALLEL DO
|
||||
@ -646,5 +473,6 @@ print *, 'ok'
|
||||
call wall_time(wall1)
|
||||
print*,'Time to provide AO cholesky vectors = ',(wall1-wall0)/60.d0, ' min'
|
||||
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
|
@ -194,17 +194,28 @@ END_PROVIDER
|
||||
endif
|
||||
|
||||
|
||||
double precision :: rss
|
||||
double precision :: rss, mem0, mem
|
||||
double precision :: memory_of_double
|
||||
|
||||
integer :: iblock
|
||||
integer, parameter :: block_size = 32
|
||||
integer :: block_size
|
||||
|
||||
call resident_memory(mem0)
|
||||
|
||||
block_size = 1024
|
||||
|
||||
rss = memory_of_double(2.d0*ao_num*ao_num)
|
||||
do
|
||||
mem = mem0 + block_size*rss
|
||||
if ( (block_size < 2).or.(mem < qp_max_mem) ) exit
|
||||
block_size = block_size/2
|
||||
enddo
|
||||
|
||||
call check_mem(block_size*rss, irp_here)
|
||||
|
||||
rss = memory_of_double(ao_num*ao_num)
|
||||
call check_mem(2.d0*block_size*rss, irp_here)
|
||||
allocate(X2(ao_num,ao_num,block_size,2))
|
||||
allocate(X3(ao_num,block_size,ao_num,2))
|
||||
|
||||
|
||||
! ao_two_e_integral_alpha_chol (l,s) -= cholesky_ao(l,m,j) * SCF_density_matrix_ao_beta (m,n) * cholesky_ao(n,s,j)
|
||||
|
||||
do iblock=1,cholesky_ao_num,block_size
|
||||
|
Loading…
Reference in New Issue
Block a user