mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-12-10 13:43:29 +01:00
68 lines
1.7 KiB
Fortran
68 lines
1.7 KiB
Fortran
|
|
|
|
subroutine compute_ao_tc_sym_two_e_pot_jl(j, l, n_integrals, buffer_i, buffer_value)
|
|
|
|
use map_module
|
|
|
|
BEGIN_DOC
|
|
! Parallel client for AO integrals
|
|
END_DOC
|
|
|
|
implicit none
|
|
|
|
integer, intent(in) :: j, l
|
|
integer,intent(out) :: n_integrals
|
|
integer(key_kind),intent(out) :: buffer_i(ao_num*ao_num)
|
|
real(integral_kind),intent(out) :: buffer_value(ao_num*ao_num)
|
|
|
|
integer :: i, k
|
|
integer :: kk, m, j1, i1
|
|
double precision :: cpu_1, cpu_2, wall_1, wall_2
|
|
double precision :: integral, wall_0, integral_pot, integral_erf
|
|
double precision :: thr
|
|
|
|
logical, external :: ao_two_e_integral_zero
|
|
double precision :: ao_tc_sym_two_e_pot, ao_two_e_integral_erf
|
|
double precision :: env_gauss_2e_j1, env_gauss_2e_j2
|
|
|
|
|
|
|
|
thr = ao_integrals_threshold
|
|
|
|
n_integrals = 0
|
|
|
|
j1 = j+ishft(l*l-l,-1)
|
|
do k = 1, ao_num ! r1
|
|
i1 = ishft(k*k-k,-1)
|
|
if (i1 > j1) then
|
|
exit
|
|
endif
|
|
do i = 1, k
|
|
i1 += 1
|
|
if (i1 > j1) then
|
|
exit
|
|
endif
|
|
|
|
if (ao_two_e_integral_erf_schwartz(i,k)*ao_two_e_integral_erf_schwartz(j,l) < thr) then
|
|
cycle
|
|
endif
|
|
|
|
!DIR$ FORCEINLINE
|
|
integral_pot = ao_tc_sym_two_e_pot (i, k, j, l) ! i,k : r1 j,l : r2
|
|
integral_erf = ao_two_e_integral_erf(i, k, j, l)
|
|
integral = integral_erf + integral_pot
|
|
|
|
if(abs(integral) < thr) then
|
|
cycle
|
|
endif
|
|
|
|
n_integrals += 1
|
|
!DIR$ FORCEINLINE
|
|
call two_e_integrals_index(i, j, k, l, buffer_i(n_integrals))
|
|
buffer_value(n_integrals) = integral
|
|
enddo
|
|
enddo
|
|
|
|
end subroutine compute_ao_tc_sym_two_e_pot_jl
|
|
|