BEGIN_PROVIDER [ logical, ao_two_e_integrals_erf_in_map ] implicit none use map_module BEGIN_DOC ! Map of Atomic integrals ! i(r1) j(r2) 1/r12 k(r1) l(r2) END_DOC integer :: i,j,k,l double precision :: ao_two_e_integral_erf,cpu_1,cpu_2, wall_1, wall_2 double precision :: integral, wall_0 include 'utils/constants.include.F' ! For integrals file integer(key_kind),allocatable :: buffer_i(:) integer :: size_buffer real(integral_kind),allocatable :: buffer_value(:) integer :: n_integrals, rc integer :: kk, m, j1, i1, lmax character*(64) :: fmt double precision :: map_mb PROVIDE read_ao_two_e_integrals_erf io_ao_two_e_integrals_erf ao_integrals_erf_map if (read_ao_two_e_integrals_erf) then print*,'Reading the AO ERF integrals' call map_load_from_disk(trim(ezfio_filename)//'/work/ao_ints_erf',ao_integrals_erf_map) print*, 'AO ERF integrals provided' ao_two_e_integrals_erf_in_map = .True. return endif print*, 'Providing the AO ERF integrals' call wall_time(wall_0) call wall_time(wall_1) call cpu_time(cpu_1) if (.True.) then ! Avoid openMP integral = ao_two_e_integral_erf(1,1,1,1) endif size_buffer = ao_num*ao_num !$OMP PARALLEL DEFAULT(shared) private(j,l) & !$OMP PRIVATE(buffer_i, buffer_value, n_integrals) allocate(buffer_i(size_buffer), buffer_value(size_buffer)) n_integrals = 0 !$OMP DO COLLAPSE(1) SCHEDULE(dynamic) do l=1,ao_num do j=1,l call compute_ao_integrals_erf_jl(j,l,n_integrals,buffer_i,buffer_value) call insert_into_ao_integrals_erf_map(n_integrals,buffer_i,buffer_value) enddo enddo !$OMP END DO deallocate(buffer_i, buffer_value) !$OMP END PARALLEL print*, 'Sorting the map' call map_sort(ao_integrals_erf_map) call cpu_time(cpu_2) call wall_time(wall_2) integer(map_size_kind) :: get_ao_erf_map_size, ao_erf_map_size ao_erf_map_size = get_ao_erf_map_size() print*, 'AO ERF integrals provided:' print*, ' Size of AO ERF map : ', map_mb(ao_integrals_erf_map) ,'MB' print*, ' Number of AO ERF integrals :', ao_erf_map_size print*, ' cpu time :',cpu_2 - cpu_1, 's' print*, ' wall time :',wall_2 - wall_1, 's ( x ', (cpu_2-cpu_1)/(wall_2-wall_1+tiny(1.d0)), ' )' ao_two_e_integrals_erf_in_map = .True. if (write_ao_two_e_integrals_erf) then call ezfio_set_work_empty(.False.) call map_save_to_disk(trim(ezfio_filename)//'/work/ao_ints_erf',ao_integrals_erf_map) call ezfio_set_ao_two_e_ints_io_ao_two_e_integrals_erf('Read') endif END_PROVIDER BEGIN_PROVIDER [ double precision, ao_two_e_integral_erf_schwartz,(ao_num,ao_num) ] implicit none BEGIN_DOC ! Needed to compute Schwartz inequalities END_DOC integer :: i,k double precision :: ao_two_e_integral_erf,cpu_1,cpu_2, wall_1, wall_2 ao_two_e_integral_erf_schwartz(1,1) = ao_two_e_integral_erf(1,1,1,1) !$OMP PARALLEL DO PRIVATE(i,k) & !$OMP DEFAULT(NONE) & !$OMP SHARED (ao_num,ao_two_e_integral_erf_schwartz) & !$OMP SCHEDULE(dynamic) do i=1,ao_num do k=1,i ao_two_e_integral_erf_schwartz(i,k) = dsqrt(ao_two_e_integral_erf(i,k,i,k)) ao_two_e_integral_erf_schwartz(k,i) = ao_two_e_integral_erf_schwartz(i,k) enddo enddo !$OMP END PARALLEL DO END_PROVIDER