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https://github.com/LCPQ/quantum_package
synced 2024-12-22 20:35:19 +01:00
Symmetric transformation OK
This commit is contained in:
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2ac2853f5c
commit
ccd4e67357
@ -13,16 +13,16 @@ program FourIdx
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sze = key_max
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call map_init(test_map,sze)
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call four_index_transform(ao_integrals_map,test_map, &
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mo_coef, size(mo_coef,1), &
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1, 1, 1, 1, ao_num, ao_num, ao_num, ao_num, &
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1, 1, 1, 1, mo_tot_num, mo_tot_num, mo_tot_num, mo_tot_num)
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! call four_index_transform(ao_integrals_map,test_map, &
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! mo_coef, size(mo_coef,1), &
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! 1, 1, 1, 1, ao_num, ao_num, ao_num, ao_num, &
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! 1, 1, 1, 1, mo_tot_num, mo_tot_num, mo_tot_num, mo_tot_num)
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call four_index_transform_sym(ao_integrals_map,test_map, &
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mo_coef, size(mo_coef,1), &
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1, 1, 1, 1, ao_num, ao_num, ao_num, ao_num, &
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1, 1, 1, 1, mo_tot_num, mo_tot_num, mo_tot_num, mo_tot_num)
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integer :: i,j,k,l
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real(integral_kind) :: integral1, integral2
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@ -5,6 +5,7 @@ subroutine four_index_transform(map_a,map_c,matrix_B,LDB, &
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a_end , b_end , c_end , d_end )
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implicit none
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use map_module
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use mmap_module
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BEGIN_DOC
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! Performs a four-index transformation of map_a(N^4) into map_c(M^4) using b(NxM)
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! C_{abcd} = \sum_{ijkl} A_{ijkl}.B_{ia}.B_{jb}.B_{kc}.B_{ld}
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@ -53,18 +54,53 @@ subroutine four_index_transform(map_a,map_c,matrix_B,LDB, &
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ASSERT (LDB >= k_max)
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ASSERT (LDB >= l_max)
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!$OMP PARALLEL DEFAULT(PRIVATE) SHARED( &
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! Create a temporary memory-mapped file
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integer :: fd
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type(c_ptr) :: c_pointer
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integer*8, pointer :: a_array(:,:,:)
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call mmap(trim(ezfio_filename)//'/work/four_idx', &
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(/ 4_8,int(i_end-i_start+1,8),int(j_end-j_start+1,8),int(k_end-k_start+1,8), int(l_end-l_start+1,8) /), 8, fd, .False., c_pointer)
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call c_f_pointer(c_pointer, a_array, (/ 4, (i_end-i_start+1)*(j_end-j_start+1)*(k_end-k_start+1), l_end-l_start+1 /))
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!$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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!$OMP map_a,map_c,matrix_B) &
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!$OMP PRIVATE(key,value,T,U,V,i,j,k,l,idx, &
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!$OMP a,b,c,d,tmp)
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allocate( key(i_max*j_max*k_max), value(i_max*j_max*k_max) )
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allocate( U(a_start:a_end, c_start:c_end, b_start:b_end) )
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!$OMP DO SCHEDULE(static,1)
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!$OMP DO SCHEDULE(dynamic,4)
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do l=l_start,l_end
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a = 1
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do j=j_start,j_end
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do k=k_start,k_end
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do i=i_start,i_end
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call bielec_integrals_index(i,j,k,l,idx)
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call map_get(map_a,idx,tmp)
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if (tmp /= 0.d0) then
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a = a+1
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a_array(1,a,l-l_start+1) = i
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a_array(2,a,l-l_start+1) = j
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a_array(3,a,l-l_start+1) = k
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a_array(4,a,l-l_start+1) = transfer(dble(tmp), 1_8)
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endif
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enddo
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enddo
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enddo
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a_array(1,1,l-l_start+1) = a
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print *, l
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enddo
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!$OMP END DO
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!$OMP DO SCHEDULE(dynamic)
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do d=d_start,d_end
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U = 0.d0
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do l=1,l_end
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do l=l_start,l_end
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if (dabs(matrix_B(l,d)) < 1.d-10) then
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cycle
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endif
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@ -73,21 +109,12 @@ subroutine four_index_transform(map_a,map_c,matrix_B,LDB, &
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allocate( T(i_start:i_end, k_start:k_end, j_start:j_end), &
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V(a_start:a_end, k_start:k_end, j_start:j_end) )
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do k=k_start,k_end
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do j=j_start,j_end
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do i=i_start,k
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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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T(i, k,j) = tmp
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enddo
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enddo
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enddo
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do j=j_start,j_end
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do k=k_start,k_end
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do i=k+1,i_end
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T(i, k,j) = T(k, i,j)
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enddo
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enddo
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T = 0.d0
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do a=2,a_array(1,1,l-l_start+1)
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i = a_array(1,a,l-l_start+1)
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j = a_array(2,a,l-l_start+1)
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k = a_array(3,a,l-l_start+1)
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T(i, k,j) = transfer(a_array(4,a,l-l_start+1), 1.d0)
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enddo
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call DGEMM('T','N', (a_end-a_start+1), &
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@ -100,9 +127,8 @@ subroutine four_index_transform(map_a,map_c,matrix_B,LDB, &
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deallocate(T)
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allocate( T(a_start:a_end, k_start:k_end, b_start:d) )
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! a=a_start,b
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call DGEMM('N','N', (a_end-a_start+1)*(k_end-k_start+1), &
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(d-b_start+1), &
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(b_end-b_start+1), &
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(j_end-j_start+1), 1.d0, &
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V(a_start,k_start,j_start), size(V,1)*size(V,2), &
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matrix_B(j_start,b_start), size(matrix_B,1),0.d0, &
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@ -110,8 +136,8 @@ subroutine four_index_transform(map_a,map_c,matrix_B,LDB, &
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deallocate(V)
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do b=b_start,d
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call DGEMM('N','N', (b-a_start+1), (c_end-c_start+1), &
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do b=b_start,b_end
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call DGEMM('N','N', (a_end-a_start+1), (c_end-c_start+1), &
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(k_end-k_start+1), matrix_B(l, d), &
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T(a_start,k_start,b), size(T,1), &
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matrix_B(k_start,k_start), size(matrix_B,1), 1.d0, &
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@ -126,9 +152,6 @@ subroutine four_index_transform(map_a,map_c,matrix_B,LDB, &
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do b=b_start,b_end
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do c=c_start,c_end
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do a=a_start,a_end
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! if (a>b) cycle
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! if (a>c) cycle
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! if (b>d) cycle
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if (dabs(U(a,c,b)) < 1.d-15) then
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cycle
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endif
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@ -138,17 +161,20 @@ subroutine four_index_transform(map_a,map_c,matrix_B,LDB, &
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enddo
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enddo
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enddo
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!$OMP CRITICAL
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call map_append(map_c, key, value, idx)
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call map_sort(map_c)
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! call map_update(map_c, key, value, idx)
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! call map_merge(map_c)
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!$OMP END CRITICAL
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enddo
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!$OMP END DO
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deallocate(key,value)
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!$OMP END PARALLEL
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call munmap( &
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(/ 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)
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end
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191
plugins/FourIdx/four_index_sym.irp.f
Normal file
191
plugins/FourIdx/four_index_sym.irp.f
Normal file
@ -0,0 +1,191 @@
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subroutine four_index_transform_sym(map_a,map_c,matrix_B,LDB, &
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i_start, j_start, k_start, l_start, &
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i_end , j_end , k_end , l_end , &
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a_start, b_start, c_start, d_start, &
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a_end , b_end , c_end , d_end )
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implicit none
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use map_module
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use mmap_module
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BEGIN_DOC
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! Performs a four-index transformation of map_a(N^4) into map_c(M^4) using b(NxM)
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! C_{abcd} = \sum_{ijkl} A_{ijkl}.B_{ia}.B_{jb}.B_{kc}.B_{ld}
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! Loops run over *_start->*_end
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END_DOC
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type(map_type), intent(in) :: map_a
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type(map_type), intent(inout) :: map_c
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integer, intent(in) :: LDB
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double precision, intent(in) :: matrix_B(LDB,*)
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integer, intent(in) :: i_start, j_start, k_start, l_start
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integer, intent(in) :: i_end , j_end , k_end , l_end
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integer, intent(in) :: a_start, b_start, c_start, d_start
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integer, intent(in) :: a_end , b_end , c_end , d_end
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double precision, allocatable :: T(:,:,:), U(:,:,:), V(:,:,:)
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integer :: i_max, j_max, k_max, l_max
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integer :: i_min, j_min, k_min, l_min
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integer :: i, j, k, l
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integer :: a, b, c, d
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double precision, external :: get_ao_bielec_integral
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integer(key_kind) :: idx
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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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ASSERT (k_start == i_start)
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ASSERT (l_start == j_start)
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ASSERT (a_start == c_start)
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ASSERT (b_start == d_start)
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i_min = min(i_start,a_start)
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i_max = max(i_end ,a_end )
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j_min = min(j_start,b_start)
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j_max = max(j_end ,b_end )
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k_min = min(k_start,c_start)
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k_max = max(k_end ,c_end )
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l_min = min(l_start,d_start)
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l_max = max(l_end ,d_end )
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ASSERT (0 < i_max)
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ASSERT (0 < j_max)
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ASSERT (0 < k_max)
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ASSERT (0 < l_max)
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ASSERT (LDB >= i_max)
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ASSERT (LDB >= j_max)
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ASSERT (LDB >= k_max)
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ASSERT (LDB >= l_max)
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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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call mmap(trim(ezfio_filename)//'/work/four_idx', &
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(/ 2_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)
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call c_f_pointer(c_pointer, a_array, (/ 4, (i_end-i_start+1)*(j_end-j_start+1)*(k_end-k_start+1)/2, l_end-l_start+1 /))
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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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!$OMP PRIVATE(key,value,T,U,V,i,j,k,l,idx, &
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!$OMP a,b,c,d,tmp)
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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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!$OMP DO SCHEDULE(dynamic,4)
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do l=l_start,l_end
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a = 1
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do j=j_start,j_end
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do k=k_start,k_end
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do i=i_start,k
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call bielec_integrals_index(i,j,k,l,idx)
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call map_get(map_a,idx,tmp)
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if (tmp /= 0.d0) then
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a = a+1
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a_array(1,a,l-l_start+1) = i
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a_array(2,a,l-l_start+1) = j
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a_array(3,a,l-l_start+1) = k
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a_array(4,a,l-l_start+1) = transfer(dble(tmp), 1_8)
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endif
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enddo
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enddo
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enddo
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a_array(1,1,l-l_start+1) = a
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print *, l
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enddo
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!$OMP END DO
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!$OMP DO SCHEDULE(dynamic)
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do d=d_start,d_end
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U = 0.d0
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do l=l_start,l_end
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if (dabs(matrix_B(l,d)) < 1.d-10) then
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cycle
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endif
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print *, d, l
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allocate( T(i_start:i_end, k_start:k_end, j_start:j_end), &
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V(a_start:a_end, k_start:k_end, j_start:j_end) )
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T = 0.d0
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do a=2,a_array(1,1,l-l_start+1)
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i = a_array(1,a,l-l_start+1)
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j = a_array(2,a,l-l_start+1)
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k = a_array(3,a,l-l_start+1)
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T(i, k,j) = transfer(a_array(4,a,l-l_start+1), 1.d0)
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T(k, i,j) = transfer(a_array(4,a,l-l_start+1), 1.d0)
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enddo
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! V = 0.d0
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! do a=a_start,a_end
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! do k=k_start,k_end
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! do j=j_start,j_end
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! do i=i_start,i_end
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! V(a,k,j) = V(a,k,j) + T(i,k,j)*matrix_B(i,a)
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! enddo
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! enddo
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! enddo
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! enddo
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call DGEMM('T','N', (a_end-a_start+1), &
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(k_end-k_start+1)*(j_end-j_start+1), &
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(i_end-i_start+1), 1.d0, &
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matrix_B(i_start,a_start), size(matrix_B,1), &
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T(i_start,k_start,j_start), size(T,1), 0.d0, &
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V(a_start,k_start,j_start), size(V, 1) )
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deallocate(T)
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allocate( T(a_start:a_end, k_start:k_end, b_start:b_end) )
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call DGEMM('N','N', (a_end-a_start+1)*(k_end-k_start+1), &
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(d-b_start+1), &
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(j_end-j_start+1), 1.d0, &
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V(a_start,k_start,j_start), size(V,1)*size(V,2), &
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matrix_B(j_start,b_start), size(matrix_B,1),0.d0, &
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T(a_start,k_start,b_start), size(T,1)*size(T,2) )
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deallocate(V)
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do b=b_start,b_end
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call DGEMM('N','N', (a_end-a_start+1), (c_end-c_start+1), &
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(k_end-k_start+1), matrix_B(l, d), &
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T(a_start,k_start,b), size(T,1), &
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matrix_B(k_start,k_start), size(matrix_B,1), 1.d0, &
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U(a_start,c_start,b), size(U,1) )
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enddo
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deallocate(T)
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enddo
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idx = 0_8
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do b=b_start,d
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do c=c_start,c_end
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do a=a_start,min(b,c)
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if (dabs(U(a,c,b)) < 1.d-15) then
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cycle
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endif
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idx = idx+1_8
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call bielec_integrals_index(a,b,c,d,key(idx))
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value(idx) = U(a,c,b)
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enddo
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enddo
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enddo
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!$OMP CRITICAL
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call map_append(map_c, key, value, idx)
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call map_sort(map_c)
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!$OMP END CRITICAL
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enddo
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!$OMP END DO
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deallocate(key,value)
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!$OMP END PARALLEL
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call munmap( &
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(/ 2_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)
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end
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