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plugins/FourIdx/four_idx.irp.f
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44
plugins/FourIdx/four_idx.irp.f
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@ -0,0 +1,44 @@
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program FourIdx
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use map_module
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implicit none
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BEGIN_DOC
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! Performs a four index transformation of the two-electron integrals
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END_DOC
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type(map_type) :: test_map
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integer(key_kind) :: key_max
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integer(map_size_kind) :: sze
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call bielec_integrals_index(ao_num,ao_num,ao_num,ao_num,key_max)
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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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integer :: i,j,k,l
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real(integral_kind) :: integral1, integral2
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provide mo_bielec_integrals_in_map
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do i=1,mo_tot_num
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do j=1,mo_tot_num
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do k=1,mo_tot_num
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do l=1,mo_tot_num
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call bielec_integrals_index(i,j,k,l,key_max)
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call map_get(test_map,key_max,integral1)
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call map_get(mo_integrals_map,key_max,integral2)
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if (dabs(integral2) >=1.d-10 ) then
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if (dabs(integral1 / integral2 -1.d0) > .001d0) then
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print *, i,j,k,l
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print *, integral1, integral2
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print *, ''
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endif
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endif
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enddo
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enddo
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enddo
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enddo
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end
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147
plugins/FourIdx/four_index.irp.f
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147
plugins/FourIdx/four_index.irp.f
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@ -0,0 +1,147 @@
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subroutine four_index_transform(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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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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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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allocate( T(i_min:i_max,j_min:j_max,k_min:k_max), &
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U(i_min:i_max,j_min:j_max,k_min:k_max), &
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V(i_min:i_max,j_min:j_max,k_min:k_max), &
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key(i_max*j_max*k_max), &
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value(i_max*j_max*k_max) )
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do d=d_start,d_end
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U = 0.d0
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print *, d
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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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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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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,j,k) = tmp
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enddo
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enddo
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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(j,k,a) = V(j,k,a) + T(i,j,k)*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', (j_end-j_start+1),(k_end-k_start+1), &
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! (i_end-i_start+1), 1.d0, &
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! T, size(T,1)*
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T = 0.d0
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do b=b_start,b_end
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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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T(k,a,b) = T(k,a,b) + V(j,k,a)*matrix_B(j,b)
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enddo
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enddo
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enddo
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enddo
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V = 0.d0
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do c=c_start,c_end
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do b=b_start,b_end
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do a=a_start,a_end
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do k=k_start,k_end
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V(a,b,c) = V(a,b,c) + T(k,a,b)*matrix_B(k,c)
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enddo
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enddo
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enddo
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enddo
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do c=c_start,c_end
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do b=b_start,b_end
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do a=a_start,a_end
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! do c=c_start,c_end
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! do b=b_start,d
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! do a=a_start,min(b,c)
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U(a,b,c) = U(a,b,c) + V(a,b,c) * matrix_B(l,d)
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enddo
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enddo
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enddo
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enddo
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idx = 0_8
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do c=c_start,c_end
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do b=b_start,b_end
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do a=a_start,a_end
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! do c=c_start,c_end
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! do b=b_start,d
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! do a=a_start,min(b,c)
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if (dabs(U(a,b,c)) < 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,b,c)
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enddo
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enddo
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enddo
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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_unique(map_c)
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enddo
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end
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@ -187,7 +187,7 @@ subroutine add_values_to_two_body_dm_map(mask_ijkl)
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print*,'n_elements = ',n_elements
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call insert_into_two_body_dm_ab_map(n_elements,buffer_i,buffer_value,&
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real(mo_integrals_threshold,integral_kind))
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call map_unique(two_body_dm_ab_map)
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call map_merge(two_body_dm_ab_map)
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deallocate(buffer_i,buffer_value)
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@ -146,7 +146,7 @@ subroutine set_integrals_jj_into_map
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enddo
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call insert_into_mo_integrals_map(n_integrals,buffer_i,buffer_value,&
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real(mo_integrals_threshold,integral_kind))
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call map_unique(mo_integrals_map)
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call map_merge(mo_integrals_map)
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end
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subroutine set_integrals_exchange_jj_into_map
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@ -167,7 +167,7 @@ subroutine set_integrals_exchange_jj_into_map
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enddo
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call insert_into_mo_integrals_map(n_integrals,buffer_i,buffer_value,&
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real(mo_integrals_threshold,integral_kind))
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call map_unique(mo_integrals_map)
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call map_merge(mo_integrals_map)
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end
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@ -458,7 +458,7 @@ subroutine add_integrals_to_map(mask_ijkl)
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real(mo_integrals_threshold,integral_kind))
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deallocate(buffer_i, buffer_value)
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!$OMP END PARALLEL
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call map_unique(mo_integrals_map)
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call map_merge(mo_integrals_map)
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call wall_time(wall_2)
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call cpu_time(cpu_2)
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@ -773,7 +773,7 @@ subroutine add_integrals_to_map_three_indices(mask_ijk)
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real(mo_integrals_threshold,integral_kind))
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deallocate(buffer_i, buffer_value)
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!$OMP END PARALLEL
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call map_unique(mo_integrals_map)
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call map_merge(mo_integrals_map)
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call wall_time(wall_2)
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call cpu_time(cpu_2)
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@ -1035,7 +1035,7 @@ subroutine add_integrals_to_map_no_exit_34(mask_ijkl)
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! print*, 'Communicating the map'
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! call communicate_mo_integrals()
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!IRP_ENDIF
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call map_unique(mo_integrals_map)
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call map_merge(mo_integrals_map)
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call wall_time(wall_2)
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call cpu_time(cpu_2)
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@ -13,7 +13,7 @@ module map_module
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! cache_map using a binary search
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!
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! When using the map_update subroutine to build the map,
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! the map_unique subroutine
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! the map_merge subroutine
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! should be called before getting data from the map.
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use omp_lib
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@ -274,7 +274,7 @@ subroutine map_sort(map)
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end
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subroutine cache_map_unique(map)
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subroutine cache_map_merge(map)
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use map_module
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implicit none
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type (cache_map_type), intent(inout) :: map
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@ -298,6 +298,28 @@ subroutine cache_map_unique(map)
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end
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subroutine cache_map_unique(map)
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use map_module
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implicit none
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type (cache_map_type), intent(inout) :: map
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integer(cache_key_kind) :: prev_key
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integer(cache_map_size_kind) :: i, j
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call cache_map_sort(map)
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prev_key = -1_8
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j=0
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do i=1,map%n_elements
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if (map%key(i) /= prev_key) then
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j = j+1
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map%value(j) = map%value(i)
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map%key(j) = map%key(i)
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prev_key = map%key(i)
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endif
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enddo
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map%n_elements = j
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end
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subroutine cache_map_shrink(map,thr)
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use map_module
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implicit none
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@ -338,6 +360,27 @@ subroutine map_unique(map)
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end
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subroutine map_merge(map)
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use map_module
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implicit none
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type (map_type), intent(inout) :: map
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integer(map_size_kind) :: i
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integer(map_size_kind) :: icount
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icount = 0_8
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!$OMP PARALLEL DO SCHEDULE(dynamic,1000) DEFAULT(SHARED) PRIVATE(i)&
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!$OMP REDUCTION(+:icount)
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do i=0_8,map%map_size
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call omp_set_lock(map%map(i)%lock)
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call cache_map_merge(map%map(i))
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call omp_unset_lock(map%map(i)%lock)
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icount = icount + map%map(i)%n_elements
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enddo
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!$OMP END PARALLEL DO
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map%n_elements = icount
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end
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subroutine map_shrink(map,thr)
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use map_module
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implicit none
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@ -402,7 +445,7 @@ subroutine map_update(map, key, value, sze, thr)
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else
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! Assert that the map has a proper size
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if (local_map%n_elements == local_map%map_size) then
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call cache_map_unique(local_map)
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call cache_map_merge(local_map)
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call cache_map_reallocate(local_map, local_map%n_elements + local_map%n_elements)
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call cache_map_shrink(local_map,thr)
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endif
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