program export_trexio use trexio implicit none BEGIN_DOC ! Exports the wave function in TREXIO format END_DOC integer(8) :: f ! TREXIO file handle integer :: rc print *, 'TREXIO file : '//trim(trexio_filename) print *, '' if (backend == 0) then f = trexio_open(trexio_filename, 'w', TREXIO_HDF5) else if (backend == 1) then f = trexio_open(trexio_filename, 'w', TREXIO_TEXT) endif if (f == 0) then print *, 'Unable to open TREXIO file for writing' stop -1 endif ! ------------------------------------------------------------------------------ ! Electrons ! --------- rc = trexio_write_electron_up_num(f, elec_alpha_num) call check_success(rc) rc = trexio_write_electron_dn_num(f, elec_beta_num) call check_success(rc) ! Nuclei ! ------ rc = trexio_write_nucleus_num(f, nucl_num) call check_success(rc) rc = trexio_write_nucleus_charge(f, nucl_charge) call check_success(rc) rc = trexio_write_nucleus_coord(f, nucl_coord_transp) call check_success(rc) rc = trexio_write_nucleus_label(f, nucl_label, 32) call check_success(rc) ! Pseudo-potentials ! ----------------- double precision, allocatable :: tmp_double(:,:) integer, allocatable :: tmp_int(:,:) ! rc = trexio_write_ecp_lmax_plus_1(f, pseudo_lmax+1) ! call check_success(rc) ! ! rc = trexio_write_ecp_z_core(f, nucl_charge_remove) ! call check_success(rc) ! ! rc = trexio_write_ecp_local_num_n_max(f, pseudo_klocmax) ! call check_success(rc) ! ! rc = trexio_write_ecp_local_power(f, pseudo_n_k_transp) ! call check_success(rc) ! ! rc = trexio_write_ecp_local_exponent(f, pseudo_dz_k_transp) ! call check_success(rc) ! ! rc = trexio_write_ecp_local_coef(f, pseudo_v_k_transp) ! call check_success(rc) ! ! rc = trexio_write_ecp_non_local_num_n_max(f, pseudo_kmax) ! call check_success(rc) ! ! rc = trexio_write_ecp_non_local_power(f, pseudo_n_kl_transp) ! call check_success(rc) ! ! rc = trexio_write_ecp_non_local_exponent(f, pseudo_dz_kl_transp) ! call check_success(rc) ! ! rc = trexio_write_ecp_non_local_coef(f, pseudo_v_kl_transp) ! call check_success(rc) ! Basis ! ----- rc = trexio_write_basis_type(f, 'Gaussian', len('Gaussian')) call check_success(rc) rc = trexio_write_basis_num(f, shell_num) call check_success(rc) rc = trexio_write_basis_nucleus_shell_num(f, nucleus_shell_num) call check_success(rc) rc = trexio_write_basis_nucleus_index(f, basis_nucleus_index) call check_success(rc) rc = trexio_write_basis_shell_ang_mom(f, shell_ang_mom) call check_success(rc) rc = trexio_write_basis_prim_num(f, prim_num) call check_success(rc) rc = trexio_write_basis_shell_prim_num(f, shell_prim_num) call check_success(rc) double precision, allocatable :: factor(:) allocate(factor(shell_num)) if (ao_normalized) then factor(1:shell_num) = shell_normalization_factor(1:shell_num) else factor(1:shell_num) = 1.d0 endif rc = trexio_write_basis_shell_factor(f, factor) call check_success(rc) deallocate(factor) rc = trexio_write_basis_shell_prim_index(f, shell_prim_index) call check_success(rc) rc = trexio_write_basis_exponent(f, prim_expo) call check_success(rc) rc = trexio_write_basis_coefficient(f, prim_coef) call check_success(rc) allocate(factor(prim_num)) if (primitives_normalized) then factor(1:prim_num) = prim_normalization_factor(1:prim_num) else factor(1:prim_num) = 1.d0 endif rc = trexio_write_basis_prim_factor(f, factor) call check_success(rc) deallocate(factor) ! Atomic orbitals ! --------------- rc = trexio_write_ao_num(f, ao_num) call check_success(rc) rc = trexio_write_ao_cartesian(f, 1) call check_success(rc) rc = trexio_write_ao_shell(f, ao_shell) call check_success(rc) integer :: i, pow0(3), powA(3), j, k, l, nz double precision :: normA, norm0, C_A(3), overlap_x, overlap_z, overlap_y, c nz=100 C_A(1) = 0.d0 C_A(2) = 0.d0 C_A(3) = 0.d0 allocate(factor(ao_num)) print *, ao_first_of_shell if (ao_normalized) then do i=1,ao_num l = ao_first_of_shell(ao_shell(i)) factor(i) = (ao_coef_normalized(i,1)+tiny(1.d0))/(ao_coef_normalized(l,1)+tiny(1.d0)) enddo else factor(:) = 1.d0 endif rc = trexio_write_ao_normalization(f, factor) call check_success(rc) deallocate(factor) ! One-e AO integrals ! ------------------ rc = trexio_write_ao_1e_int_overlap(f,ao_overlap) call check_success(rc) rc = trexio_write_ao_1e_int_kinetic(f,ao_kinetic_integrals) call check_success(rc) rc = trexio_write_ao_1e_int_potential_n_e(f,ao_integrals_n_e) call check_success(rc) if (do_pseudo) then rc = trexio_write_ao_1e_int_ecp_local(f,ao_pseudo_integrals_local) call check_success(rc) rc = trexio_write_ao_1e_int_ecp_non_local(f,ao_pseudo_integrals_non_local) call check_success(rc) endif rc = trexio_write_ao_1e_int_core_hamiltonian(f,ao_one_e_integrals) call check_success(rc) ! Molecular orbitals ! ------------------ ! rc = trexio_write_mo_type(f, mo_label) ! call check_success(rc) rc = trexio_write_mo_num(f, mo_num) call check_success(rc) rc = trexio_write_mo_coefficient(f, mo_coef) call check_success(rc) ! One-e MO integrals ! ------------------ rc = trexio_write_mo_1e_int_kinetic(f,mo_kinetic_integrals) call check_success(rc) rc = trexio_write_mo_1e_int_potential_n_e(f,mo_integrals_n_e) call check_success(rc) if (do_pseudo) then rc = trexio_write_mo_1e_int_ecp_local(f,mo_pseudo_integrals_local) call check_success(rc) rc = trexio_write_mo_1e_int_ecp_non_local(f,mo_pseudo_integrals_non_local) call check_success(rc) endif ! rc = trexio_write_mo_1e_int_core_hamiltonian(f,one_e_dm_mo) call check_success(rc) ! RDM ! ---- ! rc = trexio_write_rdm_one_e(f,one_e_dm_mo) ! call check_success(rc) ! ! rc = trexio_write_rdm_one_e_up(f,one_e_dm_mo_alpha_average) ! call check_success(rc) ! ! rc = trexio_write_rdm_one_e_dn(f,one_e_dm_mo_beta_average) ! call check_success(rc) ! ------------------------------------------------------------------------------ rc = trexio_close(f) call check_success(rc) end subroutine check_success(rc) use trexio implicit none integer, intent(in) :: rc character*(128) :: str if (rc /= TREXIO_SUCCESS) then call trexio_string_of_error(rc,str) print *, 'TREXIO Error: ' //trim(str) stop -1 endif end ! -*- mode: f90 -*-