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qp2/src/ao_two_e_ints/providers_ao_erf.irp.f
2023-10-18 09:08:37 +02:00

126 lines
4.0 KiB
Fortran

BEGIN_PROVIDER [ logical, ao_two_e_integrals_erf_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_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,parameter :: size_buffer = 1024*64
real(integral_kind),allocatable :: buffer_value(:)
integer :: n_integrals, rc
integer :: kk, m, j1, i1, lmax
character*(64) :: fmt
integral = ao_two_e_integral_erf(1,1,1,1)
double precision :: map_mb
PROVIDE read_ao_two_e_integrals_erf io_ao_two_e_integrals_erf
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)
integer(ZMQ_PTR) :: zmq_to_qp_run_socket, zmq_socket_pull
call new_parallel_job(zmq_to_qp_run_socket,zmq_socket_pull,'ao_integrals_erf')
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
!$OMP PARALLEL DEFAULT(shared) private(i) num_threads(nproc+1)
i = omp_get_thread_num()
if (i==0) then
call ao_two_e_integrals_erf_in_map_collector(zmq_socket_pull)
else
call ao_two_e_integrals_erf_in_map_slave_inproc(i)
endif
!$OMP END PARALLEL
call end_parallel_job(zmq_to_qp_run_socket, zmq_socket_pull, 'ao_integrals_erf')
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