qp2/plugins/local/tuto_plugins/tuto_I/print_two_e_h.irp.f

33 lines
804 B
Fortran

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
double precision :: integral
double precision :: get_ao_two_e_integral, get_two_e_integral ! declaration of the functions
print*,'AO integrals, physicist notations : <i j|k l>'
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)
print*,i,j,k,l,integral
enddo
enddo
enddo
enddo
print*,'MO integrals, physicist notations : <i j|k l>'
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)
print*,i,j,k,l,integral
enddo
enddo
enddo
enddo
end