program my_program_to_print_stuffs implicit none BEGIN_DOC ! TODO : Put the documentation of the program here END_DOC integer :: i,j,k,l,m double precision :: integral, accu, accu_tot, integral_cholesky double precision :: get_ao_two_e_integral, get_two_e_integral ! declaration of the functions print*,'AO integrals, physicist notations : ' accu_tot = 0.D0 do i = 1, ao_num do j = 1, ao_num do k = 1, ao_num do l = 1, ao_num integral = get_ao_two_e_integral(i, j, k, l, ao_integrals_map) integral_cholesky = 0.D0 do m = 1, cholesky_ao_num integral_cholesky += cholesky_ao_transp(m,i,k) * cholesky_ao_transp(m,j,l) enddo accu = dabs(integral_cholesky-integral) accu_tot += accu if(accu.gt.1.d-10)then print*,i,j,k,l print*,accu, integral, integral_cholesky endif enddo enddo enddo enddo print*,'accu_tot',accu_tot print*,'MO integrals, physicist notations : ' do i = 1, mo_num do j = 1, mo_num do k = 1, mo_num do l = 1, mo_num integral = get_two_e_integral(i, j, k, l, mo_integrals_map) accu = 0.D0 integral_cholesky = 0.D0 do m = 1, cholesky_mo_num integral_cholesky += cholesky_mo_transp(m,i,k) * cholesky_mo_transp(m,j,l) enddo accu = dabs(integral_cholesky-integral) accu_tot += accu if(accu.gt.1.d-10)then print*,i,j,k,l print*,accu, integral, integral_cholesky endif enddo enddo enddo enddo end