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