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https://github.com/LCPQ/quantum_package
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@ -180,6 +180,7 @@ let run check_only ezfio_filename =
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| None -> "vi"
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in
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Libint.write_files (!Ezfio.ezfio_filename);
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match check_only with
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| true -> ()
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| false ->
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@ -193,7 +194,6 @@ let run check_only ezfio_filename =
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In_channel.input_all in_channel)
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in
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List.iter ~f:(fun x -> set temp_string x) tasks;
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Libint.write_files (!Ezfio.ezfio_filename);
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(* Remove temp_file *)
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Sys.remove temp_filename
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@ -1 +1 @@
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Pseudo Bitmask ZMQ
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Pseudo Bitmask ZMQ Integrals_Monoelec
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@ -375,29 +375,136 @@ BEGIN_PROVIDER [ logical, ao_bielec_integrals_in_map ]
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integer(ZMQ_PTR) :: zmq_to_qp_run_socket
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character*(32) :: task
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call new_parallel_job(zmq_to_qp_run_socket,'ao_integrals')
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if (.not.has_libint) then
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do l=1,ao_num
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write(task,*) l
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call add_task_to_taskserver(zmq_to_qp_run_socket,task)
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enddo
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call new_parallel_job(zmq_to_qp_run_socket,'ao_integrals')
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integer(ZMQ_PTR) :: collector_thread
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external :: ao_bielec_integrals_in_map_collector
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rc = pthread_create(collector_thread, ao_bielec_integrals_in_map_collector)
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do l=1,ao_num
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write(task,*) l
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call add_task_to_taskserver(zmq_to_qp_run_socket,task)
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enddo
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!$OMP PARALLEL DEFAULT(private)
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!$OMP TASK PRIVATE(i)
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i = omp_get_thread_num()
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call ao_bielec_integrals_in_map_slave_inproc(i)
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!$OMP END TASK
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!$OMP TASKWAIT
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!$OMP END PARALLEL
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integer(ZMQ_PTR) :: collector_thread
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external :: ao_bielec_integrals_in_map_collector
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rc = pthread_create(collector_thread, ao_bielec_integrals_in_map_collector)
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rc = pthread_join(collector_thread)
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!$OMP PARALLEL DEFAULT(private)
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!$OMP TASK PRIVATE(i)
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i = omp_get_thread_num()
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call ao_bielec_integrals_in_map_slave_inproc(i)
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!$OMP END TASK
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!$OMP TASKWAIT
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!$OMP END PARALLEL
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call end_parallel_job(zmq_to_qp_run_socket, 'ao_integrals')
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rc = pthread_join(collector_thread)
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call end_parallel_job(zmq_to_qp_run_socket, 'ao_integrals')
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else
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double precision, allocatable :: buffer_int(:)
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PROVIDE has_libint
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integer :: s1, s2,s3,s4
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integer :: bf1,bf2,bf3,bf4
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integer :: bf1_begin,bf2_begin,bf3_begin,bf4_begin
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integer :: bf1_end,bf2_end,bf3_end,bf4_end
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integer :: n1,n2,n3,n4
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integer :: f1,f2,f3,f4,f1234
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! =================== !
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! Loop over the shell !
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! =================== !
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do s1 = 1, shell_num
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print*, s1, "/", shell_num
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bf1_begin = shell_idx(1,s1)
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bf1_end = shell_idx(2,s1)
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n1 = 1 + bf1_end - bf1_begin
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do s2 = 1, shell_num
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bf2_begin = shell_idx(1,s2)
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bf2_end = shell_idx(2,s2)
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n2 = 1 + bf2_end - bf2_begin
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do s3 = 1, shell_num
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bf3_begin = shell_idx(1,s3)
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bf3_end = shell_idx(2,s3)
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n3 = 1 + bf3_end - bf3_begin
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do s4 = 1, shell_num
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bf4_begin = shell_idx(1,s4)
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bf4_end = shell_idx(2,s4)
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n4 = 1 + bf4_end - bf4_begin
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! ========================== !
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! Compute the shell integral !
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! ========================== !
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integer :: sze
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sze = n1*n2*n3*n4
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allocate(buffer_int(sze))
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allocate(buffer_i(sze))
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allocate(buffer_value(sze))
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call compute_ao_bielec_integrals_shell(s1,s2,s3,s4,sze,buffer_int)
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! ============================ !
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! Loop over the basis function !
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! ============================ !
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do bf1 = bf1_begin, bf1_end
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do bf2 = bf2_begin, bf2_end
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do bf3 = bf3_begin, bf3_end
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do bf4 = bf4_begin, bf4_end
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f1 = bf1 - bf1_begin
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f2 = bf2 - bf2_begin
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f3 = bf3 - bf3_begin
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f4 = bf4 - bf4_begin
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! if (bf1 > bf3) cycle
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! if (bf2 > bf4) cycle
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! if (bf1 > bf2) cycle
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!Get the integral from the buffer
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f1234 = f1*n2*n3*n4+f2*n3*n4+f3*n4+f4 + 1;
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!Compute the norm
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double precision:: coef1, coef2, coef3, coef4, norm
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coef1 = ao_coef_normalization_libint_factor(bf1)
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coef2 = ao_coef_normalization_libint_factor(bf2)
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coef3 = ao_coef_normalization_libint_factor(bf3)
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coef4 = ao_coef_normalization_libint_factor(bf4)
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norm = coef1*coef2*coef3*coef4
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n_integrals += 1
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buffer_value(n_integrals) = buffer_int(f1234) * norm
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call bielec_integrals_index(bf1,bf2,bf3,bf4,buffer_i(n_integrals))
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enddo
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enddo
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enddo
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enddo
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!Deallocate the buffer_intergral for the shell
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deallocate(buffer_int, buffer_i, buffer_value)
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if (n_integrals >= 0) then
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call insert_into_ao_integrals_map(n_integrals,buffer_i,buffer_value)
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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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endif
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print*, 'Sorting the map'
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call map_sort(ao_integrals_map)
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