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https://github.com/LCPQ/quantum_package
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45 lines
1.2 KiB
Fortran
45 lines
1.2 KiB
Fortran
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program print_integrals
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PROVIDE ezfio_filename
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call ezfio_set_integrals_monoelec_disk_access_ao_one_integrals('None')
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call ezfio_set_integrals_bielec_disk_access_ao_integrals('None')
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call run
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end
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subroutine run
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implicit none
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integer :: iunit
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integer :: getunitandopen
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integer ::i,j,k,l
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double precision :: integral
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PROVIDE ao_bielec_integrals_in_map
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iunit = getunitandopen('eri.out','r')
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integer*8 :: i8
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integer :: i_idx, n_elements_max, k1, n_elements
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integer :: ii(8), jj(8), kk(8), ll(8)
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double precision, external :: ao_bielec_integral
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integer(key_kind), allocatable :: keys(:)
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double precision, allocatable :: values(:)
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call get_cache_map_n_elements_max(ao_integrals_map,n_elements_max)
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allocate(keys(n_elements_max), values(n_elements_max))
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double precision, external :: get_ao_bielec_integral
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double precision :: integral_read
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do
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read (iunit,*, END=10) i,j,k,l, integral_read
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integral = get_ao_bielec_integral(i,j,k,l,ao_integrals_map)
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if (dabs(1.d0 - integral_read/integral) > 1.d-3) then
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print '(4(I6),2F20.15)', i,j,k,l,integral_read,integral
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endif
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enddo
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10 continue
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close(iunit)
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end
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