subroutine four_index_transform(map_a,map_c,matrix_B,LDB, & i_start, j_start, k_start, l_start, & i_end , j_end , k_end , l_end , & a_start, b_start, c_start, d_start, & a_end , b_end , c_end , d_end ) implicit none use map_module use mmap_module BEGIN_DOC ! Performs a four-index transformation of map_a(N^4) into map_c(M^4) using b(NxM) ! C_{abcd} = \sum_{ijkl} A_{ijkl}.B_{ia}.B_{jb}.B_{kc}.B_{ld} ! Loops run over *_start->*_end END_DOC type(map_type), intent(in) :: map_a type(map_type), intent(inout) :: map_c integer, intent(in) :: LDB double precision, intent(in) :: matrix_B(LDB,*) integer, intent(in) :: i_start, j_start, k_start, l_start integer, intent(in) :: i_end , j_end , k_end , l_end integer, intent(in) :: a_start, b_start, c_start, d_start integer, intent(in) :: a_end , b_end , c_end , d_end double precision, allocatable :: T(:,:,:), U(:,:,:), V(:,:,:) integer :: i_max, j_max, k_max, l_max integer :: i_min, j_min, k_min, l_min integer :: i, j, k, l integer :: a, b, c, d double precision, external :: get_ao_bielec_integral integer(key_kind) :: idx real(integral_kind) :: tmp integer(key_kind), allocatable :: key(:) real(integral_kind), allocatable :: value(:) ASSERT (k_start == i_start) ASSERT (l_start == j_start) ASSERT (a_start == c_start) ASSERT (b_start == d_start) i_min = min(i_start,a_start) i_max = max(i_end ,a_end ) j_min = min(j_start,b_start) j_max = max(j_end ,b_end ) k_min = min(k_start,c_start) k_max = max(k_end ,c_end ) l_min = min(l_start,d_start) l_max = max(l_end ,d_end ) ASSERT (0 < i_max) ASSERT (0 < j_max) ASSERT (0 < k_max) ASSERT (0 < l_max) ASSERT (LDB >= i_max) ASSERT (LDB >= j_max) ASSERT (LDB >= k_max) ASSERT (LDB >= l_max) ! Create a temporary memory-mapped file integer :: fd type(c_ptr) :: c_pointer integer*8, pointer :: a_array(:,:,:) call mmap(trim(ezfio_filename)//'/work/four_idx', & (/ 4_8,int(i_end-i_start+1,8),int(j_end-j_start+1,8),int(k_end-k_start+1,8), int(l_end-l_start+1,8) /), 8, fd, .False., c_pointer) call c_f_pointer(c_pointer, a_array, (/ 4, (i_end-i_start+1)*(j_end-j_start+1)*(k_end-k_start+1), l_end-l_start+1 /)) !$OMP PARALLEL DEFAULT(NONE) SHARED(a_array,c_pointer,fd, & !$OMP a_start,a_end,b_start,b_end,c_start,c_end,d_start,d_end,& !$OMP i_start,i_end,j_start,j_end,k_start,k_end,l_start,l_end,& !$OMP i_min,i_max,j_min,j_max,k_min,k_max,l_min,l_max, & !$OMP map_a,map_c,matrix_B) & !$OMP PRIVATE(key,value,T,U,V,i,j,k,l,idx, & !$OMP a,b,c,d,tmp) allocate( key(i_max*j_max*k_max), value(i_max*j_max*k_max) ) allocate( U(a_start:a_end, c_start:c_end, b_start:b_end) ) !$OMP DO SCHEDULE(dynamic,4) do l=l_start,l_end a = 1 do j=j_start,j_end do k=k_start,k_end do i=i_start,i_end call bielec_integrals_index(i,j,k,l,idx) call map_get(map_a,idx,tmp) if (tmp /= 0.d0) then a = a+1 a_array(1,a,l-l_start+1) = i a_array(2,a,l-l_start+1) = j a_array(3,a,l-l_start+1) = k a_array(4,a,l-l_start+1) = transfer(dble(tmp), 1_8) endif enddo enddo enddo a_array(1,1,l-l_start+1) = a print *, l enddo !$OMP END DO !$OMP DO SCHEDULE(dynamic) do d=d_start,d_end U = 0.d0 do l=l_start,l_end if (dabs(matrix_B(l,d)) < 1.d-10) then cycle endif print *, d, l allocate( T(i_start:i_end, k_start:k_end, j_start:j_end), & V(a_start:a_end, k_start:k_end, j_start:j_end) ) T = 0.d0 do a=2,a_array(1,1,l-l_start+1) i = a_array(1,a,l-l_start+1) j = a_array(2,a,l-l_start+1) k = a_array(3,a,l-l_start+1) T(i, k,j) = transfer(a_array(4,a,l-l_start+1), 1.d0) enddo call DGEMM('T','N', (a_end-a_start+1), & (k_end-k_start+1)*(j_end-j_start+1), & (i_end-i_start+1), 1.d0, & matrix_B(i_start,a_start), size(matrix_B,1), & T(i_start,k_start,j_start), size(T,1), 0.d0, & V(a_start,k_start,j_start), size(V, 1) ) deallocate(T) allocate( T(a_start:a_end, k_start:k_end, b_start:d) ) call DGEMM('N','N', (a_end-a_start+1)*(k_end-k_start+1), & (b_end-b_start+1), & (j_end-j_start+1), 1.d0, & V(a_start,k_start,j_start), size(V,1)*size(V,2), & matrix_B(j_start,b_start), size(matrix_B,1),0.d0, & T(a_start,k_start,b_start), size(T,1)*size(T,2) ) deallocate(V) do b=b_start,b_end call DGEMM('N','N', (a_end-a_start+1), (c_end-c_start+1), & (k_end-k_start+1), matrix_B(l, d), & T(a_start,k_start,b), size(T,1), & matrix_B(k_start,c_start), size(matrix_B,1), 1.d0, & U(a_start,c_start,b), size(U,1) ) enddo deallocate(T) enddo idx = 0_8 do b=b_start,b_end do c=c_start,c_end do a=a_start,a_end if (dabs(U(a,c,b)) < 1.d-15) then cycle endif idx = idx+1_8 call bielec_integrals_index(a,b,c,d,key(idx)) value(idx) = U(a,c,b) enddo enddo enddo !$OMP CRITICAL call map_append(map_c, key, value, idx) call map_sort(map_c) !$OMP END CRITICAL enddo !$OMP END DO deallocate(key,value) !$OMP END PARALLEL call munmap( & (/ 4_8,int(i_end-i_start+1,8),int(j_end-j_start+1,8),int(k_end-k_start+1,8), int(l_end-l_start+1,8) /), 8, fd, c_pointer) end