subroutine mo_bielec_integrals_index(i,j,k,l,i1) use map_module implicit none BEGIN_DOC ! Computes an unique index for i,j,k,l integrals END_DOC integer, intent(in) :: i,j,k,l integer(key_kind), intent(out) :: i1 integer(key_kind) :: p,q,r,s,i2 p = min(i,k) r = max(i,k) p = p+ishft(r*r-r,-1) q = min(j,l) s = max(j,l) q = q+ishft(s*s-s,-1) i1 = min(p,q) i2 = max(p,q) i1 = i1+ishft(i2*i2-i2,-1) end BEGIN_PROVIDER [ logical, mo_bielec_integrals_in_map ] implicit none BEGIN_DOC ! If True, the map of MO bielectronic integrals is provided END_DOC mo_bielec_integrals_in_map = .True. if (read_mo_integrals) then integer :: load_mo_integrals print*,'Reading the MO integrals' if (load_mo_integrals(trim(ezfio_filename)//'/work/mo_integrals.bin') == 0) then write(output_bielec_integrals,*) 'MO integrals provided' return endif endif call add_integrals_to_map(full_ijkl_bitmask) END_PROVIDER subroutine add_integrals_to_map(mask_ijkl) use bitmasks implicit none BEGIN_DOC ! Adds integrals to tha MO map according to some bitmask END_DOC integer(bit_kind), intent(in) :: mask_ijkl(N_int,4) integer :: i,j,k,l integer :: i0,j0,k0,l0 double precision :: c, cpu_1, cpu_2, wall_1, wall_2, wall_0 integer, allocatable :: list_ijkl(:,:) integer :: n_i, n_j, n_k, n_l integer, allocatable :: bielec_tmp_0_idx(:) real(integral_kind), allocatable :: bielec_tmp_0(:,:) double precision, allocatable :: bielec_tmp_1(:) double precision, allocatable :: bielec_tmp_2(:,:) double precision, allocatable :: bielec_tmp_3(:,:,:) !DEC$ ATTRIBUTES ALIGN : 64 :: bielec_tmp_1, bielec_tmp_2, bielec_tmp_3 integer :: n_integrals integer :: size_buffer integer(key_kind),allocatable :: buffer_i(:) real(integral_kind),allocatable :: buffer_value(:) real :: map_mb integer :: i1,j1,k1,l1, ii1, kmax, thread_num integer :: i2,i3,i4 double precision,parameter :: thr_coef = 0.d0 PROVIDE ao_bielec_integrals_in_map !Get list of MOs for i,j,k and l !------------------------------- allocate(list_ijkl(mo_tot_num,4)) call bitstring_to_list( mask_ijkl(1,1), list_ijkl(1,1), n_i, N_int ) call bitstring_to_list( mask_ijkl(1,2), list_ijkl(1,2), n_j, N_int ) call bitstring_to_list( mask_ijkl(1,3), list_ijkl(1,3), n_k, N_int ) call bitstring_to_list( mask_ijkl(1,4), list_ijkl(1,4), n_l, N_int ) size_buffer = min(ao_num*ao_num*ao_num,16000000) write(output_bielec_integrals,*) 'Providing the molecular integrals ' write(output_bielec_integrals,*) 'Buffers : ', 8.*(mo_tot_num_align*(n_j)*(n_k+1) + mo_tot_num_align +& ao_num+ao_num*ao_num+ size_buffer*3)/(1024*1024), 'MB / core' call wall_time(wall_1) call cpu_time(cpu_1) PROVIDE progress_bar call start_progress(ao_num,'MO integrals (MB)',0.d0) !$OMP PARALLEL PRIVATE(l1,k1,j1,i1,i2,i3,i4,i,j,k,l,c, ii1,kmax, & !$OMP bielec_tmp_0_idx, bielec_tmp_0, bielec_tmp_1,bielec_tmp_2,bielec_tmp_3,& !$OMP buffer_i,buffer_value,n_integrals,wall_2,i0,j0,k0,l0, & !$OMP wall_0,thread_num) & !$OMP DEFAULT(NONE) & !$OMP SHARED(size_buffer,ao_num,mo_tot_num,n_i,n_j,n_k,n_l,mo_tot_num_align,& !$OMP mo_coef_transp,output_bielec_integrals, & !$OMP mo_coef_transp_is_built, list_ijkl, & !$OMP mo_coef_is_built, wall_1, abort_here, & !$OMP mo_coef,mo_integrals_threshold,ao_integrals_map,mo_integrals_map,progress_bar,progress_value) n_integrals = 0 allocate(bielec_tmp_3(mo_tot_num_align, n_j, n_k), & bielec_tmp_1(mo_tot_num_align), & bielec_tmp_0(ao_num,ao_num), & bielec_tmp_0_idx(ao_num), & bielec_tmp_2(mo_tot_num_align, n_j), & buffer_i(size_buffer), & buffer_value(size_buffer) ) !$ thread_num = omp_get_thread_num() !$OMP DO SCHEDULE(guided) do l1 = 1,ao_num if (thread_num == 0) then progress_bar(1) = l1 endif IRP_IF COARRAY if (mod(l1-this_image(),num_images()) /= 0 ) then cycle endif IRP_ENDIF if (abort_here) then cycle endif !DEC$ VECTOR ALIGNED bielec_tmp_3 = 0.d0 do k1 = 1,ao_num !DEC$ VECTOR ALIGNED bielec_tmp_2 = 0.d0 do j1 = 1,ao_num call get_ao_bielec_integrals(j1,k1,l1,ao_num,bielec_tmp_0(1,j1)) ! call compute_ao_bielec_integrals(j1,k1,l1,ao_num,bielec_tmp_0(1,j1)) enddo do j1 = 1,ao_num kmax = 0 do i1 = 1,ao_num c = bielec_tmp_0(i1,j1) if (c == 0.d0) then cycle endif kmax += 1 bielec_tmp_0(kmax,j1) = c bielec_tmp_0_idx(kmax) = i1 enddo if (kmax==0) then cycle endif !DEC$ VECTOR ALIGNED bielec_tmp_1 = 0.d0 ii1=1 do ii1 = 1,kmax-4,4 i1 = bielec_tmp_0_idx(ii1) i2 = bielec_tmp_0_idx(ii1+1) i3 = bielec_tmp_0_idx(ii1+2) i4 = bielec_tmp_0_idx(ii1+3) do i = list_ijkl(1,1), list_ijkl(n_i,1) bielec_tmp_1(i) = bielec_tmp_1(i) + & mo_coef_transp(i,i1) * bielec_tmp_0(ii1,j1) + & mo_coef_transp(i,i2) * bielec_tmp_0(ii1+1,j1) + & mo_coef_transp(i,i3) * bielec_tmp_0(ii1+2,j1) + & mo_coef_transp(i,i4) * bielec_tmp_0(ii1+3,j1) enddo ! i enddo ! ii1 i2 = ii1 do ii1 = i2,kmax i1 = bielec_tmp_0_idx(ii1) do i = list_ijkl(1,1), list_ijkl(n_i,1) bielec_tmp_1(i) = bielec_tmp_1(i) + mo_coef_transp(i,i1) * bielec_tmp_0(ii1,j1) enddo ! i enddo ! ii1 c = 0.d0 do i = list_ijkl(1,1), list_ijkl(n_i,1) c = max(c,abs(bielec_tmp_1(i))) if (c>mo_integrals_threshold) exit enddo if ( c < mo_integrals_threshold ) then cycle endif do j0 = 1, n_j j = list_ijkl(j0,2) c = mo_coef_transp(j,j1) if (abs(c) < thr_coef) then cycle endif do i = list_ijkl(1,1), list_ijkl(n_i,1) bielec_tmp_2(i,j0) = bielec_tmp_2(i,j0) + c * bielec_tmp_1(i) enddo ! i enddo ! j enddo !j1 if ( maxval(abs(bielec_tmp_2)) < mo_integrals_threshold ) then cycle endif do k0 = 1, n_k k = list_ijkl(k0,3) c = mo_coef_transp(k,k1) if (abs(c) < thr_coef) then cycle endif do j0 = 1, n_j j = list_ijkl(j0,2) do i = list_ijkl(1,1), k bielec_tmp_3(i,j0,k0) = bielec_tmp_3(i,j0,k0) + c* bielec_tmp_2(i,j0) enddo!i enddo !j enddo !k enddo !k1 do l0 = 1,n_l l = list_ijkl(l0,4) c = mo_coef_transp(l,l1) if (abs(c) < thr_coef) then cycle endif j1 = ishft((l*l-l),-1) do j0 = 1, n_j j = list_ijkl(j0,2) if (j > l) then exit endif j1 += 1 do k0 = 1, n_k k = list_ijkl(k0,3) i1 = ishft((k*k-k),-1) if (i1<=j1) then continue else exit endif bielec_tmp_1 = 0.d0 do i0 = 1, n_i i = list_ijkl(i0,1) if (i>k) then exit endif bielec_tmp_1(i) = c*bielec_tmp_3(i,j0,k0) enddo do i = 1, min(k,j1-i1) if (abs(bielec_tmp_1(i)) < mo_integrals_threshold) then cycle endif n_integrals += 1 buffer_value(n_integrals) = bielec_tmp_1(i) !DEC$ FORCEINLINE call mo_bielec_integrals_index(i,j,k,l,buffer_i(n_integrals)) if (n_integrals == size_buffer) then call insert_into_mo_integrals_map(n_integrals,buffer_i,buffer_value,& real(mo_integrals_threshold,integral_kind)) n_integrals = 0 endif enddo enddo enddo enddo call wall_time(wall_2) if (thread_num == 0) then if (wall_2 - wall_0 > 1.d0) then wall_0 = wall_2 write(output_bielec_integrals,*) 100.*float(l1)/float(ao_num), '% in ', & wall_2-wall_1, 's', map_mb(mo_integrals_map) ,'MB' progress_value = dble(map_mb(mo_integrals_map)) endif endif enddo !$OMP END DO NOWAIT deallocate (bielec_tmp_1,bielec_tmp_2,bielec_tmp_3) call insert_into_mo_integrals_map(n_integrals,buffer_i,buffer_value,& real(mo_integrals_threshold,integral_kind)) deallocate(buffer_i, buffer_value) !$OMP END PARALLEL call stop_progress if (abort_here) then stop 'Aborting in MO integrals calculation' endif IRP_IF COARRAY write(output_bielec_integrals,*) 'Communicating the map' call communicate_mo_integrals() IRP_ENDIF call map_unique(mo_integrals_map) call wall_time(wall_2) call cpu_time(cpu_2) integer*8 :: get_mo_map_size, mo_map_size mo_map_size = get_mo_map_size() deallocate(list_ijkl) write(output_bielec_integrals,*)'Molecular integrals provided:' write(output_bielec_integrals,*)' Size of MO map ', map_mb(mo_integrals_map) ,'MB' write(output_bielec_integrals,*)' Number of MO integrals: ', mo_map_size write(output_bielec_integrals,*)' cpu time :',cpu_2 - cpu_1, 's' write(output_bielec_integrals,*)' wall time :',wall_2 - wall_1, 's ( x ', (cpu_2-cpu_1)/(wall_2-wall_1), ')' if (write_mo_integrals) then call dump_mo_integrals(trim(ezfio_filename)//'/work/mo_integrals.bin') endif end BEGIN_PROVIDER [ double precision, mo_bielec_integral_jj_from_ao, (mo_tot_num_align,mo_tot_num) ] &BEGIN_PROVIDER [ double precision, mo_bielec_integral_jj_exchange_from_ao, (mo_tot_num_align,mo_tot_num) ] &BEGIN_PROVIDER [ double precision, mo_bielec_integral_jj_anti_from_ao, (mo_tot_num_align,mo_tot_num) ] implicit none BEGIN_DOC ! mo_bielec_integral_jj_from_ao(i,j) = J_ij ! mo_bielec_integral_jj_exchange_from_ao(i,j) = J_ij ! mo_bielec_integral_jj_anti_from_ao(i,j) = J_ij - K_ij END_DOC integer :: i,j,p,q,r,s double precision :: c real(integral_kind) :: integral integer :: n, pp real(integral_kind), allocatable :: int_value(:) integer, allocatable :: int_idx(:) double precision, allocatable :: iqrs(:,:), iqsr(:,:), iqis(:), iqri(:) if (.not.do_direct_integrals) then PROVIDE ao_bielec_integrals_in_map endif mo_bielec_integral_jj_from_ao = 0.d0 mo_bielec_integral_jj_exchange_from_ao = 0.d0 !DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: iqrs, iqsr !$OMP PARALLEL DEFAULT(NONE) & !$OMP PRIVATE (i,j,p,q,r,s,integral,c,n,pp,int_value,int_idx, & !$OMP iqrs, iqsr,iqri,iqis) & !$OMP SHARED(mo_tot_num,mo_coef_transp,mo_tot_num_align,ao_num,& !$OMP ao_integrals_threshold,do_direct_integrals,abort_here) & !$OMP REDUCTION(+:mo_bielec_integral_jj_from_ao,mo_bielec_integral_jj_exchange_from_ao) allocate( int_value(ao_num), int_idx(ao_num), & iqrs(mo_tot_num_align,ao_num), iqis(mo_tot_num), iqri(mo_tot_num),& iqsr(mo_tot_num_align,ao_num) ) !$OMP DO SCHEDULE (guided) do s=1,ao_num if (abort_here) then cycle endif do q=1,ao_num do j=1,ao_num !DIR$ VECTOR ALIGNED do i=1,mo_tot_num iqrs(i,j) = 0.d0 iqsr(i,j) = 0.d0 enddo enddo if (do_direct_integrals) then double precision :: ao_bielec_integral do r=1,ao_num call compute_ao_bielec_integrals(q,r,s,ao_num,int_value) do p=1,ao_num integral = int_value(p) if (abs(integral) > ao_integrals_threshold) then !DIR$ VECTOR ALIGNED do i=1,mo_tot_num iqrs(i,r) += mo_coef_transp(i,p) * integral enddo endif enddo call compute_ao_bielec_integrals(q,s,r,ao_num,int_value) do p=1,ao_num integral = int_value(p) if (abs(integral) > ao_integrals_threshold) then !DIR$ VECTOR ALIGNED do i=1,mo_tot_num iqsr(i,r) += mo_coef_transp(i,p) * integral enddo endif enddo enddo else do r=1,ao_num call get_ao_bielec_integrals_non_zero(q,r,s,ao_num,int_value,int_idx,n) do pp=1,n p = int_idx(pp) integral = int_value(pp) if (abs(integral) > ao_integrals_threshold) then !DIR$ VECTOR ALIGNED do i=1,mo_tot_num iqrs(i,r) += mo_coef_transp(i,p) * integral enddo endif enddo call get_ao_bielec_integrals_non_zero(q,s,r,ao_num,int_value,int_idx,n) do pp=1,n p = int_idx(pp) integral = int_value(pp) if (abs(integral) > ao_integrals_threshold) then !DIR$ VECTOR ALIGNED do i=1,mo_tot_num iqsr(i,r) += mo_coef_transp(i,p) * integral enddo endif enddo enddo endif iqis = 0.d0 iqri = 0.d0 do r=1,ao_num !DIR$ VECTOR ALIGNED do i=1,mo_tot_num iqis(i) += mo_coef_transp(i,r) * iqrs(i,r) iqri(i) += mo_coef_transp(i,r) * iqsr(i,r) enddo enddo do i=1,mo_tot_num !DIR$ VECTOR ALIGNED do j=1,mo_tot_num c = mo_coef_transp(j,q)*mo_coef_transp(j,s) mo_bielec_integral_jj_from_ao(j,i) += c * iqis(i) mo_bielec_integral_jj_exchange_from_ao(j,i) += c * iqri(i) enddo enddo enddo enddo !$OMP END DO NOWAIT deallocate(iqrs,iqsr,int_value,int_idx) !$OMP END PARALLEL if (abort_here) then stop 'Aborting in MO integrals calculation' endif mo_bielec_integral_jj_anti_from_ao = mo_bielec_integral_jj_from_ao - mo_bielec_integral_jj_exchange_from_ao END_PROVIDER BEGIN_PROVIDER [ double precision, mo_bielec_integral_jj, (mo_tot_num_align,mo_tot_num) ] &BEGIN_PROVIDER [ double precision, mo_bielec_integral_jj_exchange, (mo_tot_num_align,mo_tot_num) ] &BEGIN_PROVIDER [ double precision, mo_bielec_integral_jj_anti, (mo_tot_num_align,mo_tot_num) ] implicit none BEGIN_DOC ! mo_bielec_integral_jj(i,j) = J_ij ! mo_bielec_integral_jj_exchange(i,j) = K_ij ! mo_bielec_integral_jj_anti(i,j) = J_ij - K_ij END_DOC integer :: i,j double precision :: get_mo_bielec_integral PROVIDE mo_bielec_integrals_in_map mo_bielec_integral_jj = 0.d0 mo_bielec_integral_jj_exchange = 0.d0 do j=1,mo_tot_num do i=1,mo_tot_num mo_bielec_integral_jj(i,j) = get_mo_bielec_integral(i,j,i,j,mo_integrals_map) mo_bielec_integral_jj_exchange(i,j) = get_mo_bielec_integral(i,j,j,i,mo_integrals_map) mo_bielec_integral_jj_anti(i,j) = mo_bielec_integral_jj(i,j) - mo_bielec_integral_jj_exchange(i,j) enddo enddo END_PROVIDER