program read_integrals BEGIN_DOC ! Reads the integrals from the following files: ! - kinetic_mo ! - nuclear_mo ! - bielec_mo END_DOC integer :: iunit integer :: getunitandopen integer :: i,j,n PROVIDE ezfio_filename call ezfio_set_integrals_monoelec_disk_access_mo_one_integrals("None") logical :: has call ezfio_has_mo_basis_mo_tot_num(has) if (.not.has) then iunit = getunitandopen('nuclear_mo','r') n=0 do read (iunit,*,end=12) i n = max(n,i) enddo 12 continue close(iunit) call ezfio_set_mo_basis_mo_tot_num(n) call ezfio_has_ao_basis_ao_num(has) mo_label = "None" if (has) then call huckel_guess else call ezfio_set_ao_basis_ao_num(n) endif endif call run end subroutine run use map_module implicit none integer :: iunit integer :: getunitandopen integer ::i,j,k,l double precision :: integral double precision, allocatable :: A(:,:) integer :: n_integrals integer(key_kind), allocatable :: buffer_i(:) real(integral_kind), allocatable :: buffer_values(:) integer(key_kind) :: key call ezfio_get_mo_basis_mo_tot_num(mo_tot_num) allocate (A(mo_tot_num,mo_tot_num)) A = 0.d0 iunit = getunitandopen('kinetic_mo','r') do read (iunit,*,end=10) i,j, integral A(i,j) = integral enddo 10 continue close(iunit) call write_one_e_integrals('mo_kinetic_integral', A, size(A,1), size(A,2)) iunit = getunitandopen('nuclear_mo','r') do read (iunit,*,end=12) i,j, integral A(i,j) = integral enddo 12 continue close(iunit) call write_one_e_integrals('mo_ne_integral', A, size(A,1), size(A,2)) call write_one_e_integrals('mo_pseudo_integral', mo_pseudo_integral,& size(mo_pseudo_integral,1), size(mo_pseudo_integral,2)) call ezfio_set_integrals_monoelec_disk_access_mo_one_integrals("Read") end