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https://github.com/LCPQ/quantum_package
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Four idx almost as fast n 4 cores
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@ -31,6 +31,7 @@ subroutine four_index_transform_sym(map_a,map_c,matrix_B,LDB, &
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real(integral_kind) :: tmp
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integer(key_kind), allocatable :: key(:)
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real(integral_kind), allocatable :: value(:)
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integer*8, allocatable :: l_pointer(:)
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ASSERT (k_start == i_start)
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ASSERT (l_start == j_start)
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@ -58,48 +59,71 @@ subroutine four_index_transform_sym(map_a,map_c,matrix_B,LDB, &
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! Create a temporary memory-mapped file
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integer :: fd
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type(c_ptr) :: c_pointer
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integer*8, pointer :: a_array(:,:)
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integer*8, pointer :: a_array(:)
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call mmap(trim(ezfio_filename)//'/work/four_idx', &
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(/ (int(i_end-i_start+1,8)*int(j_end-j_start+2,8)*int(k_end-k_start+1,8)),int(l_end-l_start+1,8) /), 16, fd, .False., c_pointer)
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call c_f_pointer(c_pointer, a_array, (/ ((i_end-i_start+1)*(j_end-j_start+1)*(k_end-k_start+1)*3_8)/2_8, l_end-l_start+1_8 /))
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(/ 12_8 * map_a % n_elements /), 8, fd, .False., c_pointer)
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call c_f_pointer(c_pointer, a_array, (/ 12_8 * map_a % n_elements /))
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allocate(l_pointer(l_start:l_end+1))
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! !$OMP PARALLEL DO DEFAULT(SHARED) PRIVATE(i) SCHEDULE(static,137)
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! do i=1,size(a_array)
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! a_array(i) = 0.d0
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! enddo
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! !$OMP END PARALLEL DO
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allocate( value((i_max*k_max)) )
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a = 1
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!$OMP PARALLEL DEFAULT(SHARED) PRIVATE(i,j,k,l,ik,idx)
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do l=l_start,l_end
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!$OMP SINGLE
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l_pointer(l) = a
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!$OMP END SINGLE
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do j=j_start,j_end
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!$OMP DO SCHEDULE(static,1)
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do k=k_start,k_end
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do i=i_start,k
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ik = (i-i_start+1) + ishft( (k-k_start)*(k-k_start+1), -1 )
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call bielec_integrals_index(i,j,k,l,idx)
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call map_get(map_a,idx,value(ik))
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enddo
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enddo
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!$OMP END DO
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!$OMP SINGLE
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ik=0
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do k=k_start,k_end
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do i=i_start,k
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ik = ik+1
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tmp=value(ik)
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if (tmp /= 0.d0) then
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a_array(a) = ik
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a = a+1
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a_array(a) = j
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a = a+1
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a_array(a) = transfer(dble(tmp), 1_8)
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a = a+1
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endif
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enddo
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enddo
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!$OMP END SINGLE
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enddo
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enddo
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!$OMP END PARALLEL
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l_pointer(l_end+1) = a
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deallocate(value)
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!$OMP PARALLEL DEFAULT(NONE) SHARED(a_array,c_pointer,fd, &
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!$OMP a_start,a_end,b_start,b_end,c_start,c_end,d_start,d_end,&
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!$OMP i_start,i_end,j_start,j_end,k_start,k_end,l_start,l_end,&
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!$OMP i_min,i_max,j_min,j_max,k_min,k_max,l_min,l_max, &
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!$OMP map_a,map_c,matrix_B) &
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!$OMP map_a,map_c,matrix_B,l_pointer) &
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!$OMP PRIVATE(key,value,T,U,V,i,j,k,l,idx,ik,ll, &
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!$OMP a,b,c,d,tmp,T2d,V2d)
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allocate( key(i_max*j_max*k_max), value(i_max*j_max*k_max) )
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allocate( U(a_start:a_end, c_start:c_end, b_start:b_end) )
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!$OMP DO SCHEDULE(dynamic,4)
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do l=l_start,l_end
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a = 1
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ll = l-l_start+1
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do j=j_start,j_end
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ik=0
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do k=k_start,k_end
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do i=i_start,k
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ik = ik+1
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call bielec_integrals_index(i,j,k,l,idx)
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call map_get(map_a,idx,tmp)
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if (tmp /= 0.d0) then
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a = a+1
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a_array(a,ll) = ik
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a = a+1
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a_array(a,ll) = j
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a = a+1
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a_array(a,ll) = transfer(dble(tmp), 1_8)
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endif
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enddo
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enddo
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enddo
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a_array(a+1,ll) = 0
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a_array(1,ll) = a
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enddo
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!$OMP END DO
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allocate( T2d((i_end-i_start+1)*(k_end-k_start+2)/2, j_start:j_end), &
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V2d((i_end-i_start+1)*(k_end-k_start+2)/2, b_start:b_end), &
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@ -115,24 +139,17 @@ subroutine four_index_transform_sym(map_a,map_c,matrix_B,LDB, &
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cycle
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endif
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ll = l-l_start+1
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! T2d = 0.d0
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! do a=2,a_array(1,ll),3
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! ik = a_array(a,ll)
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! j = a_array(a+1,ll)
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! T2d(ik,j) = transfer(a_array(a+2,ll), 1.d0)
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! enddo
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a=2
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a=l_pointer(l)
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do j=j_start,j_end
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ik=0
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do k=k_start,k_end
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do i=i_start,k
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ik = ik+1
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if ( (ik /= a_array(a,ll)).or.(j /= a_array(a+1,ll)) ) then
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if ( (ik /= a_array(a)).or.(j /= a_array(a+1)) &
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.or.(a >= l_pointer(l+1)) ) then
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T2d(ik,j) = 0.d0
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else
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T2d(ik,j) = transfer(a_array(a+2,ll), 1.d0)
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T2d(ik,j) = transfer(a_array(a+2), 1.d0)
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a=a+3
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endif
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enddo
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@ -228,6 +245,7 @@ subroutine four_index_transform_sym(map_a,map_c,matrix_B,LDB, &
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call map_sort(map_c)
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call munmap( &
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(/ (int(i_end-i_start+1,8)*int(j_end-j_start+2,8)*int(k_end-k_start+1,8)),int(l_end-l_start+1,8) /), 16, fd, c_pointer)
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(/ 12_8 * map_a % n_elements /), 8, fd, c_pointer)
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deallocate(l_pointer)
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end
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