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https://github.com/QuantumPackage/qp2.git
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87 lines
2.7 KiB
Fortran
87 lines
2.7 KiB
Fortran
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BEGIN_PROVIDER [ logical, ao_tc_sym_two_e_pot_in_map ]
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implicit none
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use f77_zmq
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use map_module
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BEGIN_DOC
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! Map of Atomic integrals
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! i(r1) j(r2) 1/r12 k(r1) l(r2)
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END_DOC
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integer :: i,j,k,l
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double precision :: ao_tc_sym_two_e_pot,cpu_1,cpu_2, wall_1, wall_2
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double precision :: integral, wall_0
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include 'utils/constants.include.F'
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! For integrals file
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integer(key_kind),allocatable :: buffer_i(:)
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integer,parameter :: size_buffer = 1024*64
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real(integral_kind),allocatable :: buffer_value(:)
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integer :: n_integrals, rc
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integer :: kk, m, j1, i1, lmax
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character*(64) :: fmt
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!double precision :: j1b_gauss_coul_debug
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!integral = j1b_gauss_coul_debug(1,1,1,1)
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integral = ao_tc_sym_two_e_pot(1,1,1,1)
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double precision :: map_mb
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print*, 'Providing the ao_tc_sym_two_e_pot_map integrals'
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call wall_time(wall_0)
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call wall_time(wall_1)
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call cpu_time(cpu_1)
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integer(ZMQ_PTR) :: zmq_to_qp_run_socket, zmq_socket_pull
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call new_parallel_job(zmq_to_qp_run_socket,zmq_socket_pull,'ao_tc_sym_two_e_pot')
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character(len=:), allocatable :: task
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allocate(character(len=ao_num*12) :: task)
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write(fmt,*) '(', ao_num, '(I5,X,I5,''|''))'
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do l=1,ao_num
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write(task,fmt) (i,l, i=1,l)
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integer, external :: add_task_to_taskserver
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if (add_task_to_taskserver(zmq_to_qp_run_socket,trim(task)) == -1) then
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stop 'Unable to add task to server'
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endif
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enddo
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deallocate(task)
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integer, external :: zmq_set_running
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if (zmq_set_running(zmq_to_qp_run_socket) == -1) then
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print *, irp_here, ': Failed in zmq_set_running'
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endif
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PROVIDE nproc
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!$OMP PARALLEL DEFAULT(shared) private(i) num_threads(nproc+1)
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i = omp_get_thread_num()
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if (i==0) then
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call ao_tc_sym_two_e_pot_in_map_collector(zmq_socket_pull)
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else
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call ao_tc_sym_two_e_pot_in_map_slave_inproc(i)
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endif
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!$OMP END PARALLEL
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call end_parallel_job(zmq_to_qp_run_socket, zmq_socket_pull, 'ao_tc_sym_two_e_pot')
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print*, 'Sorting the map'
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call map_sort(ao_tc_sym_two_e_pot_map)
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call cpu_time(cpu_2)
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call wall_time(wall_2)
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integer(map_size_kind) :: get_ao_tc_sym_two_e_pot_map_size, ao_eff_pot_map_size
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ao_eff_pot_map_size = get_ao_tc_sym_two_e_pot_map_size()
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print*, 'AO eff_pot integrals provided:'
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print*, ' Size of AO eff_pot map : ', map_mb(ao_tc_sym_two_e_pot_map) ,'MB'
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print*, ' Number of AO eff_pot integrals :', ao_eff_pot_map_size
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print*, ' cpu time :',cpu_2 - cpu_1, 's'
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print*, ' wall time :',wall_2 - wall_1, 's ( x ', (cpu_2-cpu_1)/(wall_2-wall_1+tiny(1.d0)), ' )'
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ao_tc_sym_two_e_pot_in_map = .True.
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END_PROVIDER
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