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49 lines
939 B
FortranFixed
49 lines
939 B
FortranFixed
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program print_2e_integrals
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BEGIN_DOC
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! script to print 2-electron Coulomb integrals
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END_DOC
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implicit none
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read_wf = .true.
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TOUCH read_wf
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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 :: i, j, k, l
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double precision, external :: get_ao_two_e_integral
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print *, ' ao_num = ', ao_num
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! provide ao_two_e_integrals_in_map
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! print *, hf_energy
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! Map of Atomic integrals
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! i(r1) j(r2) 1/r12 k(r1) l(r2)
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! https://quantum-package.readthedocs.io/en/master/modules/ao_two_e_ints.html
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open(unit=11, file='ao_2eCoulombIntegrals.txt', action='write')
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do i = 1, ao_num
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do k = 1, ao_num
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do j = 1, ao_num
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do l = 1, ao_num
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! write(11, '(e15.8)') get_two_e_integral(i, j, k, l, ao_integrals_map)
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write(11, *) get_ao_two_e_integral(i, j, k, l, ao_integrals_map)
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enddo
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enddo
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enddo
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enddo
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close(11)
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end
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