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77 lines
2.0 KiB
Fortran
77 lines
2.0 KiB
Fortran
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subroutine compute_ao_tc_sym_two_e_pot_jl(j, l, n_integrals, buffer_i, buffer_value)
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use map_module
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BEGIN_DOC
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! Parallel client for AO integrals
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END_DOC
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implicit none
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integer, intent(in) :: j, l
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integer,intent(out) :: n_integrals
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integer(key_kind),intent(out) :: buffer_i(ao_num*ao_num)
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real(integral_kind),intent(out) :: buffer_value(ao_num*ao_num)
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integer :: i, k
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integer :: kk, m, j1, i1
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double precision :: cpu_1, cpu_2, wall_1, wall_2
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double precision :: integral, wall_0, integral_pot, integral_erf
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double precision :: thr
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logical, external :: ao_two_e_integral_zero
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double precision :: ao_tc_sym_two_e_pot, ao_two_e_integral_erf
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double precision :: j1b_gauss_2e_j1, j1b_gauss_2e_j2
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PROVIDE j1b_type
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thr = ao_integrals_threshold
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n_integrals = 0
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j1 = j+ishft(l*l-l,-1)
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do k = 1, ao_num ! r1
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i1 = ishft(k*k-k,-1)
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if (i1 > j1) then
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exit
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endif
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do i = 1, k
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i1 += 1
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if (i1 > j1) then
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exit
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endif
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if (ao_two_e_integral_erf_schwartz(i,k)*ao_two_e_integral_erf_schwartz(j,l) < thr) then
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cycle
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endif
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!DIR$ FORCEINLINE
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integral_pot = ao_tc_sym_two_e_pot (i, k, j, l) ! i,k : r1 j,l : r2
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integral_erf = ao_two_e_integral_erf(i, k, j, l)
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integral = integral_erf + integral_pot
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if( j1b_type .eq. 1 ) then
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!print *, ' j1b type 1 is added'
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integral = integral + j1b_gauss_2e_j1(i, k, j, l)
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elseif( j1b_type .eq. 2 ) then
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!print *, ' j1b type 2 is added'
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integral = integral + j1b_gauss_2e_j2(i, k, j, l)
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endif
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if(abs(integral) < thr) then
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cycle
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endif
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n_integrals += 1
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!DIR$ FORCEINLINE
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call two_e_integrals_index(i, j, k, l, buffer_i(n_integrals))
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buffer_value(n_integrals) = integral
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enddo
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enddo
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end subroutine compute_ao_tc_sym_two_e_pot_jl
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