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https://github.com/LCPQ/quantum_package
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23 lines
688 B
Fortran
23 lines
688 B
Fortran
BEGIN_PROVIDER [double precision, big_array_coulomb_integrals, (mo_tot_num_align,mo_tot_num, mo_tot_num)]
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&BEGIN_PROVIDER [double precision, big_array_exchange_integrals,(mo_tot_num_align,mo_tot_num, mo_tot_num)]
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implicit none
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integer :: i,j,k,l
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double precision :: get_mo_bielec_integral
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double precision :: integral
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do k = 1, mo_tot_num
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do i = 1, mo_tot_num
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do j = 1, mo_tot_num
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l = j
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integral = get_mo_bielec_integral(i,j,k,l,mo_integrals_map)
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big_array_coulomb_integrals(j,i,k) = integral
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l = j
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integral = get_mo_bielec_integral(i,j,l,k,mo_integrals_map)
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big_array_exchange_integrals(j,i,k) = integral
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enddo
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enddo
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enddo
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END_PROVIDER
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