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https://github.com/QuantumPackage/qp2.git
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126 lines
4.0 KiB
Fortran
126 lines
4.0 KiB
Fortran
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BEGIN_PROVIDER [ logical, ao_two_e_integrals_erf_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_two_e_integral_erf,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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integral = ao_two_e_integral_erf(1,1,1,1)
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double precision :: map_mb
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PROVIDE read_ao_two_e_integrals_erf io_ao_two_e_integrals_erf
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if (read_ao_two_e_integrals_erf) then
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print*,'Reading the AO ERF integrals'
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call map_load_from_disk(trim(ezfio_filename)//'/work/ao_ints_erf',ao_integrals_erf_map)
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print*, 'AO ERF integrals provided'
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ao_two_e_integrals_erf_in_map = .True.
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return
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endif
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print*, 'Providing the AO ERF 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_integrals_erf')
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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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!$OMP PARALLEL DEFAULT(shared) private(i) num_threads(nproc+1)
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i = omp_get_thread_num()
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if (i==0) then
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call ao_two_e_integrals_erf_in_map_collector(zmq_socket_pull)
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else
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call ao_two_e_integrals_erf_in_map_slave_inproc(i)
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endif
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!$OMP END PARALLEL
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call end_parallel_job(zmq_to_qp_run_socket, zmq_socket_pull, 'ao_integrals_erf')
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print*, 'Sorting the map'
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call map_sort(ao_integrals_erf_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_erf_map_size, ao_erf_map_size
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ao_erf_map_size = get_ao_erf_map_size()
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print*, 'AO ERF integrals provided:'
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print*, ' Size of AO ERF map : ', map_mb(ao_integrals_erf_map) ,'MB'
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print*, ' Number of AO ERF integrals :', ao_erf_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_two_e_integrals_erf_in_map = .True.
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if (write_ao_two_e_integrals_erf) then
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call ezfio_set_work_empty(.False.)
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call map_save_to_disk(trim(ezfio_filename)//'/work/ao_ints_erf',ao_integrals_erf_map)
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call ezfio_set_ao_two_e_erf_ints_io_ao_two_e_integrals_erf("Read")
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endif
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, ao_two_e_integral_erf_schwartz,(ao_num,ao_num) ]
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implicit none
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BEGIN_DOC
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! Needed to compute Schwartz inequalities
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END_DOC
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integer :: i,k
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double precision :: ao_two_e_integral_erf,cpu_1,cpu_2, wall_1, wall_2
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ao_two_e_integral_erf_schwartz(1,1) = ao_two_e_integral_erf(1,1,1,1)
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!$OMP PARALLEL DO PRIVATE(i,k) &
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!$OMP DEFAULT(NONE) &
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!$OMP SHARED (ao_num,ao_two_e_integral_erf_schwartz) &
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!$OMP SCHEDULE(dynamic)
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do i=1,ao_num
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do k=1,i
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ao_two_e_integral_erf_schwartz(i,k) = dsqrt(ao_two_e_integral_erf(i,k,i,k))
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ao_two_e_integral_erf_schwartz(k,i) = ao_two_e_integral_erf_schwartz(i,k)
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enddo
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enddo
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!$OMP END PARALLEL DO
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END_PROVIDER
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