mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-11-19 03:42:21 +01:00
87 lines
2.7 KiB
Fortran
87 lines
2.7 KiB
Fortran
|
|
||
|
|
BEGIN_PROVIDER [ logical, ao_tc_sym_two_e_pot_in_map ]
|
||
|
|
implicit none
|
||
|
|
use f77_zmq
|
||
|
|
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_tc_sym_two_e_pot,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,parameter :: size_buffer = 1024*64
|
||
|
|
real(integral_kind),allocatable :: buffer_value(:)
|
||
|
|
|
||
|
|
integer :: n_integrals, rc
|
||
|
|
integer :: kk, m, j1, i1, lmax
|
||
|
|
character*(64) :: fmt
|
||
|
|
|
||
|
|
!double precision :: j1b_gauss_coul_debug
|
||
|
|
!integral = j1b_gauss_coul_debug(1,1,1,1)
|
||
|
|
|
||
|
|
integral = ao_tc_sym_two_e_pot(1,1,1,1)
|
||
|
|
|
||
|
|
double precision :: map_mb
|
||
|
|
|
||
|
|
print*, 'Providing the ao_tc_sym_two_e_pot_map integrals'
|
||
|
|
call wall_time(wall_0)
|
||
|
|
call wall_time(wall_1)
|
||
|
|
call cpu_time(cpu_1)
|
||
|
|
|
||
|
|
integer(ZMQ_PTR) :: zmq_to_qp_run_socket, zmq_socket_pull
|
||
|
|
call new_parallel_job(zmq_to_qp_run_socket,zmq_socket_pull,'ao_tc_sym_two_e_pot')
|
||
|
|
|
||
|
|
character(len=:), allocatable :: task
|
||
|
|
allocate(character(len=ao_num*12) :: task)
|
||
|
|
write(fmt,*) '(', ao_num, '(I5,X,I5,''|''))'
|
||
|
|
do l=1,ao_num
|
||
|
|
write(task,fmt) (i,l, i=1,l)
|
||
|
|
integer, external :: add_task_to_taskserver
|
||
|
|
if (add_task_to_taskserver(zmq_to_qp_run_socket,trim(task)) == -1) then
|
||
|
|
stop 'Unable to add task to server'
|
||
|
|
endif
|
||
|
|
enddo
|
||
|
|
deallocate(task)
|
||
|
|
|
||
|
|
integer, external :: zmq_set_running
|
||
|
|
if (zmq_set_running(zmq_to_qp_run_socket) == -1) then
|
||
|
|
print *, irp_here, ': Failed in zmq_set_running'
|
||
|
|
endif
|
||
|
|
|
||
|
|
PROVIDE nproc
|
||
|
|
!$OMP PARALLEL DEFAULT(shared) private(i) num_threads(nproc+1)
|
||
|
|
i = omp_get_thread_num()
|
||
|
|
if (i==0) then
|
||
|
|
call ao_tc_sym_two_e_pot_in_map_collector(zmq_socket_pull)
|
||
|
|
else
|
||
|
|
call ao_tc_sym_two_e_pot_in_map_slave_inproc(i)
|
||
|
|
endif
|
||
|
|
!$OMP END PARALLEL
|
||
|
|
|
||
|
|
call end_parallel_job(zmq_to_qp_run_socket, zmq_socket_pull, 'ao_tc_sym_two_e_pot')
|
||
|
|
|
||
|
|
|
||
|
|
print*, 'Sorting the map'
|
||
|
|
call map_sort(ao_tc_sym_two_e_pot_map)
|
||
|
|
call cpu_time(cpu_2)
|
||
|
|
call wall_time(wall_2)
|
||
|
|
integer(map_size_kind) :: get_ao_tc_sym_two_e_pot_map_size, ao_eff_pot_map_size
|
||
|
|
ao_eff_pot_map_size = get_ao_tc_sym_two_e_pot_map_size()
|
||
|
|
|
||
|
|
print*, 'AO eff_pot integrals provided:'
|
||
|
|
print*, ' Size of AO eff_pot map : ', map_mb(ao_tc_sym_two_e_pot_map) ,'MB'
|
||
|
|
print*, ' Number of AO eff_pot integrals :', ao_eff_pot_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_tc_sym_two_e_pot_in_map = .True.
|
||
|
|
|
||
|
|
|
||
|
|
END_PROVIDER
|