mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-08-24 21:21:47 +02:00
Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
This commit is contained in:
commit
42746e17ef
@ -34,17 +34,16 @@ END_PROVIDER
|
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integer*8 :: ndim8
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integer :: rank
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double precision :: tau, tau2
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double precision, pointer :: L(:,:), Delta(:,:)
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double precision, pointer :: L(:,:)
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double precision :: s
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double precision :: dscale, dscale_tmp
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double precision, allocatable :: D(:), Ltmp_p(:,:), Ltmp_q(:,:), D_sorted(:), Delta_col(:)
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double precision, allocatable :: D(:), Ltmp_p(:,:), Ltmp_q(:,:), D_sorted(:), Delta_col(:), Delta(:,:)
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integer, allocatable :: addr1(:), addr2(:)
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integer*8, allocatable :: Lset(:), Dset(:), addr3(:)
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integer*8, allocatable :: Lset(:), Dset(:)
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logical, allocatable :: computed(:)
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integer :: i,j,k,m,p,q, dj, p2, q2
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integer :: i,j,k,m,p,q, dj, p2, q2, ii, jj
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integer*8 :: i8, j8, p8, qj8, rank_max, np8
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integer :: N, np, nq
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@ -67,9 +66,8 @@ END_PROVIDER
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type(c_ptr) :: c_pointer(2)
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integer :: fd(2)
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logical :: delta_on_disk
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PROVIDE nproc
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PROVIDE nproc ao_cholesky_threshold do_direct_integrals qp_max_mem
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PROVIDE nucl_coord ao_two_e_integral_schwartz
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call set_multiple_levels_omp(.False.)
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@ -89,19 +87,8 @@ END_PROVIDER
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else
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PROVIDE nucl_coord ao_two_e_integral_schwartz
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call set_multiple_levels_omp(.False.)
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call resident_memory(mem0)
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rank_max = min(ndim8,(qp_max_mem*1024_8*1024_8*1024_8/8_8)/ndim8)
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call mmap(trim(ezfio_work_dir)//'cholesky_ao_tmp', (/ ndim8, rank_max /), 8, fd(1), .False., .True., c_pointer(1))
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call c_f_pointer(c_pointer(1), L, (/ ndim8, rank_max /))
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! Deleting the file while it is open makes the file invisible on the filesystem,
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! and automatically deleted, even if the program crashes
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iunit = getUnitAndOpen(trim(ezfio_work_dir)//'cholesky_ao_tmp', 'R')
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close(iunit,status='delete')
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if (do_direct_integrals) then
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if (ao_two_e_integral(1,1,1,1) < huge(1.d0)) then
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! Trigger providers inside ao_two_e_integral
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@ -114,8 +101,12 @@ END_PROVIDER
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tau = ao_cholesky_threshold
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tau2 = tau*tau
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mem = 6.d0 * memory_of_double8(ndim8) + 6.d0 * memory_of_int8(ndim8)
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call check_mem(mem, irp_here)
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rank = 0
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allocate( D(ndim8), Lset(ndim8), Dset(ndim8), D_sorted(ndim8))
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allocate( addr1(ndim8), addr2(ndim8), Delta_col(ndim8), computed(ndim8) )
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call resident_memory(mem0)
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call print_memory_usage()
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@ -128,59 +119,58 @@ END_PROVIDER
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print *, '============ ============='
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rank = 0
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allocate( D(ndim8), Lset(ndim8), Dset(ndim8), D_sorted(ndim8))
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allocate( addr1(ndim8), addr2(ndim8), addr3(ndim8) )
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!print *, 'allocate : (D(ndim8))', memory_of_int8(ndim8)
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!print *, 'allocate : (Lset(ndim8))', memory_of_int8(ndim8)
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!print *, 'allocate : (Dset(ndim8))', memory_of_int8(ndim8)
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!print *, 'allocate : (4,addr(ndim8))', memory_of_int8(4_8*ndim8)
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! 1.
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k=0
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i8=0
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do j=1,ao_num
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do i=1,ao_num
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k = k+1
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addr1(k) = i
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addr2(k) = j
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addr3(k) = (i-1)*ao_num + j
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i8 = i8+1
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addr1(i8) = i
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addr2(i8) = j
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enddo
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enddo
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if (do_direct_integrals) then
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!$OMP PARALLEL DO DEFAULT(SHARED) PRIVATE(i8) SCHEDULE(dynamic,16)
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!$OMP PARALLEL DO DEFAULT(SHARED) PRIVATE(i8) SCHEDULE(dynamic,21)
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do i8=ndim8,1,-1
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D(i8) = ao_two_e_integral(addr1(i8), addr2(i8), &
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addr1(i8), addr2(i8))
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enddo
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!$OMP END PARALLEL DO
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else
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!$OMP PARALLEL DO DEFAULT(SHARED) PRIVATE(i8) SCHEDULE(dynamic,16)
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!$OMP PARALLEL DO DEFAULT(SHARED) PRIVATE(i8) SCHEDULE(dynamic,21)
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do i8=ndim8,1,-1
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D(i8) = get_ao_two_e_integral(addr1(i8), addr1(i8), &
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addr2(i8), addr2(i8), &
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ao_integrals_map)
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addr2(i8), addr2(i8), ao_integrals_map)
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enddo
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!$OMP END PARALLEL DO
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endif
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D_sorted(:) = -D(:)
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call dsort_noidx_big(D_sorted,ndim8)
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D_sorted(:) = dabs(D_sorted(:))
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D_sorted(:) = -D_sorted(:)
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Dmax = D_sorted(1)
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! 2.
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dscale = 1.d0
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dscale_tmp = dscale*dscale*Dmax
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np8=0_8
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do p8=1,ndim8
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if ( dscale_tmp*D(p8) > tau2 ) then
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if ( Dmax*D(p8) >= tau2 ) then
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np8 = np8+1_8
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Lset(np8) = p8
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endif
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enddo
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np = np8
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if (np <= 0) stop 'np<=0'
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if (np > ndim8) stop 'np>ndim8'
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rank_max = min(np,20*elec_num*elec_num)
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call mmap(trim(ezfio_work_dir)//'cholesky_ao_tmp', (/ ndim8, rank_max /), 8, fd(1), .False., .True., c_pointer(1))
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call c_f_pointer(c_pointer(1), L, (/ ndim8, rank_max /))
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! Deleting the file while it is open makes the file invisible on the filesystem,
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! and automatically deleted, even if the program crashes
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iunit = getUnitAndOpen(trim(ezfio_work_dir)//'cholesky_ao_tmp', 'R')
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close(iunit,status='delete')
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! 3.
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N = 0
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@ -188,82 +178,66 @@ END_PROVIDER
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! 4.
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i = 0
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mem = memory_of_double(np) & ! Delta(np,nq)
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+ (np+1)*memory_of_double(block_size) ! Ltmp_p(np,block_size) + Ltmp_q(nq,block_size)
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! call check_mem(mem)
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! 5.
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do while ( (Dmax > tau).and.(rank*1_8 < min(ndim8,rank_max)) )
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do while ( (Dmax > tau).and.(np > 0) )
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! a.
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i = i+1
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! Inrease s until the arrays fit in memory
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s = 0.01d0
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block_size = max(N,24)
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! Determine nq so that Delta fits in memory
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s = 0.1d0
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Dmin = max(s*Dmax,tau)
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do nq=2,np-1
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if (D_sorted(nq) < Dmin) exit
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enddo
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do while (.True.)
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! b.
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Dmin = max(s*Dmax,tau)
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mem = mem0 &
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+ np*memory_of_double(nq) & ! Delta(np,nq)
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+ (np+nq)*memory_of_double(block_size) ! Ltmp_p(np,block_size) + Ltmp_q(nq,block_size)
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! c.
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nq=0
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do p=1,np
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if ( D(Lset(p)) > Dmin ) then
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nq = nq+1
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Dset(nq) = Lset(p)
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endif
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enddo
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mem = mem0 &
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+ np*memory_of_double(nq)
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!print *, 'mem = ', mem
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if (mem > qp_max_mem/2) then
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s = s*2.d0
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if (mem > qp_max_mem*0.5d0) then
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Dmin = D_sorted(nq/2)
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do ii=nq/2,np-1
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if (D_sorted(ii) < Dmin) then
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nq = ii
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exit
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endif
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enddo
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else
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exit
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endif
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if ((s > 1.d0).or.(nq == 0)) then
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call print_memory_usage()
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print *, 'Required peak memory: ', mem, 'Gb'
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call resident_memory(mem)
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print *, 'Already used memory: ', mem, 'Gb'
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print *, 'Not enough memory. Reduce cholesky threshold'
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stop -1
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endif
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enddo
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!call print_memory_usage
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!print *, 'np, nq, Predicted memory: ', np, nq, mem
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if (s > 0.1d0) then
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exit
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endif
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if (nq <= 0) then
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print *, nq
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stop 'bug in cholesky: nq <= 0'
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endif
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Dmin = D_sorted(nq)
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nq=0
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do p=1,np
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if ( D(Lset(p)) >= Dmin ) then
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nq = nq+1
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Dset(nq) = Lset(p)
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endif
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enddo
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! d., e.
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mem = mem0 &
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+ memory_of_int(nq) &! computed(nq)
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+ np*memory_of_int(nq) &! computed(nq)
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+ memory_of_double(np) &! Delta_col(np)
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+ 7*memory_of_double8(ndim8) &! D, Lset, Dset, D_sorted, addr[1-3]
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+ np*memory_of_double(nq) &! Delta(np,nq)
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+ (np+nq)*memory_of_double(block_size) ! Ltmp_p(np,block_size) + Ltmp_q(nq,block_size)
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if (mem > qp_max_mem) then
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call mmap(trim(ezfio_work_dir)//'cholesky_delta', (/ np*1_8, nq*1_8 /), 8, fd(2), .False., .True., c_pointer(2))
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call c_f_pointer(c_pointer(2), Delta, (/ np, nq /))
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! Deleting the file while it is open makes the file invisible on the filesystem,
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! and automatically deleted, even if the program crashes
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iunit = getUnitAndOpen(trim(ezfio_work_dir)//'cholesky_delta', 'R')
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close(iunit,status='delete')
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delta_on_disk = .True.
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else
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allocate(Delta(np,nq))
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delta_on_disk = .False.
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endif
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!print *, delta_on_disk
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|
||||
allocate(Delta_col(np))
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||||
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allocate(Delta(np,nq))
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allocate(Ltmp_p(np,block_size), stat=ierr)
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||||
!print *, 'allocate : Ltmp_p(np,block_size)', memory_of_double8(np*block_size*1_8), np, block_size
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||||
|
||||
if (ierr /= 0) then
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call print_memory_usage()
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@ -272,7 +246,6 @@ END_PROVIDER
|
||||
endif
|
||||
|
||||
allocate(Ltmp_q(nq,block_size), stat=ierr)
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||||
!print *, 'allocate : Ltmp_q(nq,block_size)', memory_of_double8(nq*block_size*1_8), nq, block_size
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||||
|
||||
if (ierr /= 0) then
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||||
call print_memory_usage()
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@ -281,11 +254,9 @@ END_PROVIDER
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||||
endif
|
||||
|
||||
|
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allocate(computed(nq))
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computed(:) = .False.
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computed(1:nq) = .False.
|
||||
|
||||
|
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!print *, 'N, rank, block_size', N, rank, block_size
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!$OMP PARALLEL DEFAULT(SHARED) PRIVATE(k,p,q)
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do k=1,N
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!$OMP DO
|
||||
@ -304,16 +275,18 @@ END_PROVIDER
|
||||
!$OMP END PARALLEL
|
||||
|
||||
if (N>0) then
|
||||
call dgemm('N','T', np, nq, N, -1.d0, &
|
||||
Ltmp_p, np, Ltmp_q, nq, 0.d0, Delta, np)
|
||||
|
||||
call dgemm('N', 'T', np, nq, N, -1.d0, &
|
||||
Ltmp_p(1,1), np, Ltmp_q(1,1), nq, 0.d0, Delta, np)
|
||||
|
||||
else
|
||||
!$OMP PARALLEL DO DEFAULT(SHARED) PRIVATE(q,j) SCHEDULE(static,1)
|
||||
|
||||
!$OMP PARALLEL DO DEFAULT(SHARED) PRIVATE(q,j)
|
||||
do q=1,nq
|
||||
do j=1,np
|
||||
Delta(j,q) = 0.d0
|
||||
enddo
|
||||
Delta(:,q) = 0.d0
|
||||
enddo
|
||||
!$OMP END PARALLEL DO
|
||||
|
||||
endif
|
||||
|
||||
! f.
|
||||
@ -328,13 +301,21 @@ END_PROVIDER
|
||||
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
|
||||
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)
|
||||
iblock = 0
|
||||
|
||||
iblock = 0
|
||||
|
||||
endif
|
||||
|
||||
! ii.
|
||||
@ -361,26 +342,25 @@ END_PROVIDER
|
||||
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
|
||||
@ -430,30 +410,23 @@ END_PROVIDER
|
||||
|
||||
print '(I10, 4X, ES12.3)', rank, Qmax
|
||||
|
||||
deallocate(Delta_col)
|
||||
deallocate(Ltmp_p)
|
||||
deallocate(Ltmp_q)
|
||||
deallocate(computed)
|
||||
if (delta_on_disk) then
|
||||
call munmap( (/ np*1_8, nq*1_8 /), 8, fd(2), c_pointer(2) )
|
||||
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 ( Dmax*D(p8) >= tau2 ) then
|
||||
np8 = np8+1_8
|
||||
Lset(np8) = p8
|
||||
endif
|
||||
@ -466,8 +439,11 @@ END_PROVIDER
|
||||
print *, '============ ============='
|
||||
print *, ''
|
||||
|
||||
deallocate( D, Lset, Dset, D_sorted )
|
||||
deallocate( addr1, addr2, Delta_col, computed )
|
||||
|
||||
|
||||
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()
|
||||
@ -479,7 +455,7 @@ END_PROVIDER
|
||||
!$OMP PARALLEL DO PRIVATE(k,j)
|
||||
do k=1,rank
|
||||
do j=1,ao_num
|
||||
cholesky_ao(1:ao_num,j,k) = L((j-1)*ao_num+1:j*ao_num,k)
|
||||
cholesky_ao(1:ao_num,j,k) = L((j-1_8)*ao_num+1_8:1_8*j*ao_num,k)
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||||
enddo
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||||
enddo
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!$OMP END PARALLEL DO
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||||
@ -504,5 +480,6 @@ END_PROVIDER
|
||||
call wall_time(wall1)
|
||||
print*,'Time to provide AO cholesky vectors = ',(wall1-wall0)/60.d0, ' min'
|
||||
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
|
@ -18,6 +18,8 @@ subroutine run_ccsd_space_orb
|
||||
integer(bit_kind) :: det(N_int,2)
|
||||
integer :: nO, nV, nOa, nVa
|
||||
|
||||
call set_multiple_levels_omp(.False.)
|
||||
|
||||
if (do_ao_cholesky) then
|
||||
PROVIDE cholesky_mo_transp
|
||||
FREE cholesky_ao
|
||||
|
@ -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
|
||||
|
@ -40,7 +40,7 @@ void* mmap_fortran(char* filename, size_t bytes, int* file_descr, int read_only,
|
||||
exit(EXIT_FAILURE);
|
||||
}
|
||||
|
||||
result = write(fd, "", 1);
|
||||
result = write(fd, " ", 1);
|
||||
if (result != 1) {
|
||||
close(fd);
|
||||
printf("%s:\n", filename);
|
||||
@ -49,7 +49,13 @@ void* mmap_fortran(char* filename, size_t bytes, int* file_descr, int read_only,
|
||||
}
|
||||
|
||||
if (single_node == 1) {
|
||||
map = mmap(NULL, bytes, PROT_READ | PROT_WRITE, MAP_PRIVATE | MAP_POPULATE | MAP_NONBLOCK, fd, 0);
|
||||
map = mmap(NULL, bytes, PROT_READ | PROT_WRITE, MAP_SHARED, fd, 0);
|
||||
/*
|
||||
map = mmap(NULL, bytes, PROT_READ | PROT_WRITE, MAP_PRIVATE | MAP_POPULATE | MAP_NONBLOCK | MAP_NORESERVE, fd, 0);
|
||||
if (map == MAP_FAILED) {
|
||||
map = mmap(NULL, bytes, PROT_READ | PROT_WRITE, MAP_PRIVATE, fd, 0);
|
||||
}
|
||||
*/
|
||||
} else {
|
||||
map = mmap(NULL, bytes, PROT_READ | PROT_WRITE, MAP_SHARED, fd, 0);
|
||||
}
|
||||
|
Loading…
Reference in New Issue
Block a user