subroutine mo_two_e_integrals_erf_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_two_e_integrals_erf_in_map ] use map_module implicit none integer(bit_kind) :: mask_ijkl(N_int,4) integer(bit_kind) :: mask_ijk(N_int,3) BEGIN_DOC ! If True, the map of MO two-electron integrals is provided END_DOC real :: map_mb mo_two_e_integrals_erf_in_map = .True. if (read_mo_two_e_integrals_erf) then print*,'Reading the MO integrals_erf' call map_load_from_disk(trim(ezfio_filename)//'/work/mo_ints_erf',mo_integrals_erf_map) print*, 'MO integrals_erf provided' return else PROVIDE ao_two_e_integrals_erf_in_map endif ! call four_index_transform_block(ao_integrals_erf_map,mo_integrals_erf_map, & ! mo_coef, size(mo_coef,1), & ! 1, 1, 1, 1, ao_num, ao_num, ao_num, ao_num, & ! 1, 1, 1, 1, mo_num, mo_num, mo_num, mo_num) call add_integrals_to_map_erf(full_ijkl_bitmask_4) integer*8 :: get_mo_erf_map_size, mo_erf_map_size mo_erf_map_size = get_mo_erf_map_size() ! print*,'Molecular integrals ERF provided:' ! print*,' Size of MO ERF map ', map_mb(mo_integrals_erf_map) ,'MB' ! print*,' Number of MO ERF integrals: ', mo_erf_map_size if (write_mo_two_e_integrals_erf) then call ezfio_set_work_empty(.False.) call map_save_to_disk(trim(ezfio_filename)//'/work/mo_ints_erf',mo_integrals_erf_map) call ezfio_set_mo_two_e_erf_ints_io_mo_two_e_integrals_erf("Read") endif END_PROVIDER BEGIN_PROVIDER [ double precision, mo_two_e_int_erf_jj_from_ao, (mo_num,mo_num) ] &BEGIN_PROVIDER [ double precision, mo_two_e_int_erf_jj_exchange_from_ao, (mo_num,mo_num) ] &BEGIN_PROVIDER [ double precision, mo_two_e_int_erf_jj_anti_from_ao, (mo_num,mo_num) ] BEGIN_DOC ! mo_two_e_integral_jj_from_ao(i,j) = J_ij ! mo_two_e_integrals_jj_exchange_from_ao(i,j) = J_ij ! mo_two_e_integrals_jj_anti_from_ao(i,j) = J_ij - K_ij END_DOC implicit none 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_two_e_integrals_erf_in_map mo_coef endif mo_two_e_int_erf_jj_from_ao = 0.d0 mo_two_e_int_erf_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) & !$OMP SHARED(mo_num,mo_coef_transp,ao_num,& !$OMP ao_integrals_threshold,do_direct_integrals) & !$OMP REDUCTION(+:mo_two_e_int_erf_jj_from_ao,mo_two_e_int_erf_jj_exchange_from_ao) allocate( int_value(ao_num), int_idx(ao_num), & iqrs(mo_num,ao_num), iqis(mo_num), iqri(mo_num),& iqsr(mo_num,ao_num) ) !$OMP DO SCHEDULE (guided) do s=1,ao_num do q=1,ao_num do j=1,ao_num !DIR$ VECTOR ALIGNED do i=1,mo_num iqrs(i,j) = 0.d0 iqsr(i,j) = 0.d0 enddo enddo if (do_direct_integrals) then double precision :: ao_two_e_integral_erf do r=1,ao_num call compute_ao_two_e_integrals_erf(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_num iqrs(i,r) += mo_coef_transp(i,p) * integral enddo endif enddo call compute_ao_two_e_integrals_erf(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_num iqsr(i,r) += mo_coef_transp(i,p) * integral enddo endif enddo enddo else do r=1,ao_num call get_ao_two_e_integrals_erf_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_num iqrs(i,r) += mo_coef_transp(i,p) * integral enddo endif enddo call get_ao_two_e_integrals_erf_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_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_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_num !DIR$ VECTOR ALIGNED do j=1,mo_num c = mo_coef_transp(j,q)*mo_coef_transp(j,s) mo_two_e_int_erf_jj_from_ao(j,i) += c * iqis(i) mo_two_e_int_erf_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 mo_two_e_int_erf_jj_anti_from_ao = mo_two_e_int_erf_jj_from_ao - mo_two_e_int_erf_jj_exchange_from_ao ! end END_PROVIDER BEGIN_PROVIDER [ double precision, mo_two_e_int_erf_jj, (mo_num,mo_num) ] &BEGIN_PROVIDER [ double precision, mo_two_e_int_erf_jj_exchange, (mo_num,mo_num) ] &BEGIN_PROVIDER [ double precision, mo_two_e_int_erf_jj_anti, (mo_num,mo_num) ] implicit none BEGIN_DOC ! mo_two_e_integrals_jj(i,j) = J_ij ! mo_two_e_integrals_jj_exchange(i,j) = K_ij ! mo_two_e_integrals_jj_anti(i,j) = J_ij - K_ij END_DOC integer :: i,j double precision :: get_mo_two_e_integral_erf PROVIDE mo_two_e_integrals_erf_in_map mo_two_e_int_erf_jj = 0.d0 mo_two_e_int_erf_jj_exchange = 0.d0 do j=1,mo_num do i=1,mo_num mo_two_e_int_erf_jj(i,j) = get_mo_two_e_integral_erf(i,j,i,j,mo_integrals_erf_map) mo_two_e_int_erf_jj_exchange(i,j) = get_mo_two_e_integral_erf(i,j,j,i,mo_integrals_erf_map) mo_two_e_int_erf_jj_anti(i,j) = mo_two_e_int_erf_jj(i,j) - mo_two_e_int_erf_jj_exchange(i,j) enddo enddo END_PROVIDER subroutine clear_mo_erf_map implicit none BEGIN_DOC ! Frees the memory of the MO map END_DOC call map_deinit(mo_integrals_erf_map) FREE mo_integrals_erf_map mo_two_e_int_erf_jj mo_two_e_int_erf_jj_anti FREE mo_two_e_int_erf_jj_exchange mo_two_e_integrals_erf_in_map end subroutine provide_all_mo_integrals_erf implicit none provide mo_integrals_erf_map mo_two_e_int_erf_jj mo_two_e_int_erf_jj_anti provide mo_two_e_int_erf_jj_exchange mo_two_e_integrals_erf_in_map end subroutine add_integrals_to_map_erf(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 :: two_e_tmp_0_idx(:) real(integral_kind), allocatable :: two_e_tmp_0(:,:) double precision, allocatable :: two_e_tmp_1(:) double precision, allocatable :: two_e_tmp_2(:,:) double precision, allocatable :: two_e_tmp_3(:,:,:) !DIR$ ATTRIBUTES ALIGN : 64 :: two_e_tmp_1, two_e_tmp_2, two_e_tmp_3 integer :: n_integrals integer :: size_buffer integer(key_kind),allocatable :: buffer_i(:) real(integral_kind),allocatable :: buffer_value(:) double precision :: map_mb integer :: i1,j1,k1,l1, ii1, kmax, thread_num integer :: i2,i3,i4 double precision,parameter :: thr_coef = 1.d-10 PROVIDE ao_two_e_integrals_in_map mo_coef !Get list of MOs for i,j,k and l !------------------------------- allocate(list_ijkl(mo_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 ) character*(2048) :: output(1) print*, 'i' call bitstring_to_str( output(1), mask_ijkl(1,1), N_int ) print *, trim(output(1)) j = 0 do i = 1, N_int j += popcnt(mask_ijkl(i,1)) enddo if(j==0)then return endif print*, 'j' call bitstring_to_str( output(1), mask_ijkl(1,2), N_int ) print *, trim(output(1)) j = 0 do i = 1, N_int j += popcnt(mask_ijkl(i,2)) enddo if(j==0)then return endif print*, 'k' call bitstring_to_str( output(1), mask_ijkl(1,3), N_int ) print *, trim(output(1)) j = 0 do i = 1, N_int j += popcnt(mask_ijkl(i,3)) enddo if(j==0)then return endif print*, 'l' call bitstring_to_str( output(1), mask_ijkl(1,4), N_int ) print *, trim(output(1)) j = 0 do i = 1, N_int j += popcnt(mask_ijkl(i,4)) enddo if(j==0)then return endif size_buffer = min(ao_num*ao_num*ao_num,16000000) print*, 'Providing the ERF molecular integrals ' print*, 'Buffers : ', 8.*(mo_num*(n_j)*(n_k+1) + mo_num+& ao_num+ao_num*ao_num+ size_buffer*3)/(1024*1024), 'MB / core' call wall_time(wall_1) call cpu_time(cpu_1) double precision :: accu_bis accu_bis = 0.d0 !$OMP PARALLEL PRIVATE(l1,k1,j1,i1,i2,i3,i4,i,j,k,l,c, ii1,kmax, & !$OMP two_e_tmp_0_idx, two_e_tmp_0, two_e_tmp_1,two_e_tmp_2,two_e_tmp_3,& !$OMP buffer_i,buffer_value,n_integrals,wall_2,i0,j0,k0,l0, & !$OMP wall_0,thread_num,accu_bis) & !$OMP DEFAULT(NONE) & !$OMP SHARED(size_buffer,ao_num,mo_num,n_i,n_j,n_k,n_l, & !$OMP mo_coef_transp, & !$OMP mo_coef_transp_is_built, list_ijkl, & !$OMP mo_coef_is_built, wall_1, & !$OMP mo_coef,mo_integrals_threshold,mo_integrals_erf_map) n_integrals = 0 wall_0 = wall_1 allocate(two_e_tmp_3(mo_num, n_j, n_k), & two_e_tmp_1(mo_num), & two_e_tmp_0(ao_num,ao_num), & two_e_tmp_0_idx(ao_num), & two_e_tmp_2(mo_num, n_j), & buffer_i(size_buffer), & buffer_value(size_buffer) ) thread_num = 0 !$ thread_num = omp_get_thread_num() !$OMP DO SCHEDULE(guided) do l1 = 1,ao_num two_e_tmp_3 = 0.d0 do k1 = 1,ao_num two_e_tmp_2 = 0.d0 do j1 = 1,ao_num call get_ao_two_e_integrals_erf(j1,k1,l1,ao_num,two_e_tmp_0(1,j1)) ! all integrals for a given l1, k1 ! call compute_ao_two_e_integrals(j1,k1,l1,ao_num,two_e_tmp_0(1,j1)) enddo do j1 = 1,ao_num kmax = 0 do i1 = 1,ao_num c = two_e_tmp_0(i1,j1) if (c == 0.d0) then cycle endif kmax += 1 two_e_tmp_0(kmax,j1) = c two_e_tmp_0_idx(kmax) = i1 enddo if (kmax==0) then cycle endif two_e_tmp_1 = 0.d0 ii1=1 ! sum_m c_m^i (m) do ii1 = 1,kmax-4,4 i1 = two_e_tmp_0_idx(ii1) i2 = two_e_tmp_0_idx(ii1+1) i3 = two_e_tmp_0_idx(ii1+2) i4 = two_e_tmp_0_idx(ii1+3) do i = list_ijkl(1,1), list_ijkl(n_i,1) two_e_tmp_1(i) = two_e_tmp_1(i) + & mo_coef_transp(i,i1) * two_e_tmp_0(ii1,j1) + & mo_coef_transp(i,i2) * two_e_tmp_0(ii1+1,j1) + & mo_coef_transp(i,i3) * two_e_tmp_0(ii1+2,j1) + & mo_coef_transp(i,i4) * two_e_tmp_0(ii1+3,j1) enddo ! i enddo ! ii1 i2 = ii1 do ii1 = i2,kmax i1 = two_e_tmp_0_idx(ii1) do i = list_ijkl(1,1), list_ijkl(n_i,1) two_e_tmp_1(i) = two_e_tmp_1(i) + mo_coef_transp(i,i1) * two_e_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(two_e_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) two_e_tmp_2(i,j0) = two_e_tmp_2(i,j0) + c * two_e_tmp_1(i) enddo ! i enddo ! j enddo !j1 if ( maxval(abs(two_e_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 two_e_tmp_3(i,j0,k0) = two_e_tmp_3(i,j0,k0) + c* two_e_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 two_e_tmp_1 = 0.d0 do i0 = 1, n_i i = list_ijkl(i0,1) if (i>k) then exit endif two_e_tmp_1(i) = c*two_e_tmp_3(i,j0,k0) ! i1+=1 enddo do i0 = 1, n_i i = list_ijkl(i0,1) if(i> min(k,j1-i1+list_ijkl(1,1)-1))then exit endif if (abs(two_e_tmp_1(i)) < mo_integrals_threshold) then cycle endif n_integrals += 1 buffer_value(n_integrals) = two_e_tmp_1(i) !DIR$ FORCEINLINE call mo_two_e_integrals_index(i,j,k,l,buffer_i(n_integrals)) if (n_integrals == size_buffer) then call insert_into_mo_integrals_erf_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 print*, 100.*float(l1)/float(ao_num), '% in ', & wall_2-wall_1, 's', map_mb(mo_integrals_erf_map) ,'MB' endif endif enddo !$OMP END DO NOWAIT deallocate (two_e_tmp_1,two_e_tmp_2,two_e_tmp_3) integer :: index_needed call insert_into_mo_integrals_erf_map(n_integrals,buffer_i,buffer_value,& real(mo_integrals_threshold,integral_kind)) deallocate(buffer_i, buffer_value) !$OMP END PARALLEL call map_merge(mo_integrals_erf_map) call wall_time(wall_2) call cpu_time(cpu_2) integer*8 :: get_mo_erf_map_size, mo_map_size mo_map_size = get_mo_erf_map_size() deallocate(list_ijkl) print*,'Molecular ERF integrals provided:' print*,' Size of MO ERF map ', map_mb(mo_integrals_erf_map) ,'MB' print*,' Number of MO ERF integrals: ', mo_map_size print*,' cpu time :',cpu_2 - cpu_1, 's' print*,' wall time :',wall_2 - wall_1, 's ( x ', (cpu_2-cpu_1)/(wall_2-wall_1), ')' end