pynao

• pynao package
  • Submodules
  • pynao.ao_log module
    • ao_log
      • ao_log.ao_eval()
      • ao_log.comp_moments()
      • ao_log.get_aoneo()
      • ao_log.init_ao_log_gpaw()
      • ao_log.init_ao_log_gto()
      • ao_log.init_ao_log_ion()
      • ao_log.siesta_ion_interp()
      • ao_log.view()
  • pynao.bse_iter module
    • bse_iter
      • bse_iter.apply_kernel4p()
      • bse_iter.apply_kernel4p_nspin1()
      • bse_iter.apply_kernel4p_nspin2()
      • bse_iter.apply_l()
      • bse_iter.apply_l0()
      • bse_iter.apply_l0_ref()
      • bse_iter.apply_l0_spin_non_diag()
      • bse_iter.comp_polariz_inter_ave()
      • bse_iter.comp_polariz_nonin_ave()
      • bse_iter.define_e_x_l0()
      • bse_iter.seff()
      • bse_iter.sext2seff_matvec()
  • pynao.chi0_matvec module
    • chi0_matvec
      • chi0_matvec.apply_rf0()
      • chi0_matvec.calc_dens_edir_omega()
      • chi0_matvec.comp_dens_along_eext()
      • chi0_matvec.comp_polariz_nonin_xx_atom_split()
      • chi0_matvec.initialize_chi0_matvec_GPU()
      • chi0_matvec.write_chi0_mv_timing()
    • write_occupation()
  • pynao.coords2sort_order module
    • coords2sort_order()
    • read_xyz()
    • write_xyz()
  • pynao.gw module
    • gw
      • gw.epsilon()
      • gw.etot_gw()
      • gw.g0w0_eigvals()
      • gw.get_h0_vh_x_expval()
      • gw.get_snmw2sf()
      • gw.get_wmin_wmax_tmax_ia_def()
      • gw.gw_corr_int()
      • gw.gw_corr_res()
      • gw.kernel_gw()
      • gw.lsofs_inside_contour()
      • gw.make_mo_g0w0()
      • gw.report()
      • gw.report_ex()
      • gw.report_mf()
      • gw.report_t()
      • gw.rf()
      • gw.rf0()
      • gw.rf0_cmplx_ref()
      • gw.rf0_cmplx_ref_blk()
      • gw.rf0_cmplx_vertex_ac()
      • gw.rf0_cmplx_vertex_dp()
      • gw.rf_pyscf()
      • gw.si_c()
      • gw.si_c_via_diagrpa()
      • gw.spin_square()
      • gw.write_data()
  • pynao.gw_iter module
    • gw_iter
      • gw_iter.check_veff()
      • gw_iter.chi0_mv()
      • gw_iter.dupl_E()
      • gw_iter.g0w0_eigvals_iter()
      • gw_iter.get_snmw2sf_iter()
      • gw_iter.gw_applykernel()
      • gw_iter.gw_comp_veff()
      • gw_iter.gw_corr_int_iter()
      • gw_iter.gw_corr_res_iter()
      • gw_iter.gw_vext2veffmatvec()
      • gw_iter.gw_vext2veffmatvec2()
      • gw_iter.gw_xvx()
      • gw_iter.kernel_gw_iter()
      • gw_iter.make_mo_g0w0_iter()
      • gw_iter.precond_lgmres()
      • gw_iter.si_c_check()
      • gw_iter.si_c_iter()
    • profile()
  • pynao.log_mesh module
    • funct_log_mesh()
    • get_default_log_mesh_param4gpaw()
    • get_default_log_mesh_param4gto()
    • get_default_log_mesh_param4ion()
    • log_mesh
      • log_mesh.init_log_mesh()
      • log_mesh.init_log_mesh_gpaw()
      • log_mesh.init_log_mesh_gto()
      • log_mesh.init_log_mesh_ion()
  • pynao.lsofcsr module
    • lsofcsr()
    • lsofcsr_c
      • lsofcsr_c.toarray()
  • pynao.m_ao_eval module
    • ao_eval()
  • pynao.m_ao_eval_libnao module
    • ao_eval_libnao()
    • ao_eval_libnao_()
  • pynao.m_ao_log_hartree module
    • ao_log_hartree()
    • ao_log_hartree_lap()
    • ao_log_hartree_lap_libnao()
    • ao_log_hartree_sbt()
  • pynao.m_ao_matelem module
    • ao_matelem_c
      • ao_matelem_c.coulomb_am()
      • ao_matelem_c.coulomb_ni()
      • ao_matelem_c.init_one_set()
      • ao_matelem_c.init_two_sets()
      • ao_matelem_c.overlap_am()
      • ao_matelem_c.overlap_ni()
      • ao_matelem_c.xc_scalar()
    • build_3dgrid()
    • build_3dgrid3c()
  • pynao.m_aos_libnao module
    • aos_libnao()
  • pynao.m_c2r module
    • c2r_c
      • c2r_c.c2r_()
      • c2r_c.c2r_moo()
      • c2r_c.c2r_vector()
  • pynao.m_chi0_noxv module
    • calc_ab2v()
    • calc_nm2v()
    • calc_sab()
    • chi0_mv()
    • chi0_mv_gpu()
    • div_eigenenergy()
  • pynao.m_color module
    • color
      • color.BLUE
      • color.ENDC
      • color.FAIL
      • color.GREEN
      • color.HEADER
      • color.RED
      • color.T
      • color.WARNING
      • color.disable()
      • color.os
  • pynao.m_comp_coulomb_den module
    • comp_coulomb_den()
  • pynao.m_comp_coulomb_pack module
    • comp_coulomb_pack()
  • pynao.m_comp_dm module
    • comp_dm()
  • pynao.m_comp_spatial_distributions module
    • spatial_distribution
      • spatial_distribution.comp_induce_field()
      • spatial_distribution.comp_induce_potential()
      • spatial_distribution.comp_intensity_Efield()
      • spatial_distribution.get_spatial_density()
  • pynao.m_comp_spatial_numba module
    • get_spatial_density_numba()
    • get_spatial_density_numba_parallel()
  • pynao.m_comp_vext_tem module
    • comp_vext_tem()
    • comp_vext_tem_pyth()
  • pynao.m_comp_vext_tem_numba module
    • c2r_lm()
    • get_index_lm()
    • get_tem_potential_numba()
  • pynao.m_conv_ac_dp module
    • conv_ac_dp_c
  • pynao.m_conv_yzx2xyz module
    • conv_yzx2xyz_c
      • conv_yzx2xyz_c.conv_yzx2xyz_1d()
      • conv_yzx2xyz_c.conv_yzx2xyz_2d()
      • conv_yzx2xyz_c.conv_yzx2xyz_4d()
  • pynao.m_coulomb_am module
    • coulomb_am()
  • pynao.m_csphar module
    • csphar()
  • pynao.m_csphar_talman_libnao module
    • csphar_talman_libnao()
    • talman2world()
  • pynao.m_dens_elec_vec module
    • dens_elec_vec()
  • pynao.m_dens_libnao module
    • dens_libnao()
  • pynao.m_density_cart module
    • density_cart()
  • pynao.m_dipole_coo module
    • dipole_coo()
  • pynao.m_dipole_ni module
    • dipole_ni()
  • pynao.m_div_eigenenergy_numba module
    • div_eigenenergy_numba()
    • mat_mul_numba()
  • pynao.m_div_eigenenergy_numba_gpu module
  • pynao.m_dm module
    • dm()
  • pynao.m_dos_pdos_eigenvalues module
    • eigen_dos()
    • eigen_pdos()
    • plot()
    • read_qp_molgw()
  • pynao.m_dos_pdos_ldos module
    • gdos()
    • lsoa_dos()
    • omask2wgts_loops()
    • pdos()
  • pynao.m_eri2c module
    • eri2c()
  • pynao.m_eri3c module
    • eri3c()
  • pynao.m_exc module
    • exc()
  • pynao.m_fact module
  • pynao.m_fermi_dirac module
    • fermi_dirac()
    • fermi_dirac_occupations()
  • pynao.m_fermi_energy module
    • fermi_energy()
    • func1()
  • pynao.m_fft module
    • FT1()
    • FT2()
    • FT3()
    • FTconvolve()
    • FTderivative()
    • FTextend()
    • calc_postfactor_2D()
    • calc_postfactor_3D()
    • calc_prefactor_2D()
    • calc_prefactor_3D()
    • get_fft_freq()
    • iFT1()
    • iFT2()
    • iFT3()
  • pynao.m_fireball_get_HS_dat module
    • fireball_get_HS_dat()
  • pynao.m_fireball_get_cdcoeffs_dat module
    • fireball_get_cdcoeffs_dat()
    • fireball_get_ucell_cdcoeffs_dat()
  • pynao.m_fireball_get_eigen_dat module
    • fireball_get_eigen_dat()
  • pynao.m_fireball_hsx module
    • fireball_hsx
      • fireball_hsx.deallocate()
  • pynao.m_fireball_import module
    • fireball_import()
  • pynao.m_g297 module
    • mol_cas()
    • mol_name()
    • molgw_input()
    • pos_latex()
    • pos_pyscf()
    • pyscf_input()
  • pynao.m_gauleg module
    • gauleg_ab()
    • gauss_legendre()
    • leggauss_ab()
  • pynao.m_gaunt module
    • gaunt_c
      • gaunt_c.get_gaunt()
  • pynao.m_get_atom2bas_s module
    • get_atom2bas_s()
  • pynao.m_get_sp_mu2s module
    • get_sp_mu2s()
  • pynao.m_gpaw_hsx module
    • gpaw_hsx_c
      • gpaw_hsx_c.check_overlaps()
      • gpaw_hsx_c.deallocate()
      • gpaw_hsx_c.nelec
  • pynao.m_gpaw_wfsx module
    • gpaw_wfsx_c
  • pynao.m_gw_chi0_noxv module
    • gw_chi0_mv()
    • gw_chi0_mv_gpu()
  • pynao.m_gw_xvx module
    • gw_xvx_ac()
    • gw_xvx_ac_blas()
    • gw_xvx_ac_simple()
    • gw_xvx_ac_sparse()
    • gw_xvx_dp()
    • gw_xvx_dp_ndcoo()
    • gw_xvx_dp_sparse()
  • pynao.m_gw_xvx_dp_sparse module
    • csrmat_denmat_custom2()
    • gw_xvx_sparse_dp()
  • pynao.m_init_dens_libnao module
    • init_dens_libnao()
  • pynao.m_init_dm_libnao module
    • init_dm_libnao()
  • pynao.m_init_sab2dm_libnao module
    • init_dm_libnao()
  • pynao.m_ion_log module
    • ion_log_c
  • pynao.m_kernel_utils module
    • apply_kernel_nspin1_pack()
    • apply_kernel_nspin1_sparse()
    • apply_kernel_nspin2_pack()
    • apply_kernel_nspin2_sparse()
    • get_VXC_kernel()
    • get_diagonal_triangle_matrix()
    • kernel_initialization()
    • load_kernel_pack()
  • pynao.m_kmat_den module
    • kmat_den()
    • sm0_sum()
  • pynao.m_laplace_am module
    • laplace_am()
  • pynao.m_libnao module
  • pynao.m_local_vertex module
    • local_vertex_c
      • local_vertex_c.get_local_vertex()
  • pynao.m_log_interp module
    • comp_coeffs()
    • comp_coeffs_()
    • log_interp()
    • log_interp_c
      • log_interp_c.coeffs()
      • log_interp_c.coeffs_csr()
      • log_interp_c.coeffs_rcut()
      • log_interp_c.coeffs_vv()
      • log_interp_c.diff()
      • log_interp_c.interp_csr()
      • log_interp_c.interp_rcut()
      • log_interp_c.interp_v()
      • log_interp_c.interp_vv()
  • pynao.m_lorentzian module
    • limag_limag()
    • llc_imag()
    • llc_real()
    • lorentzian()
    • lreal_lreal()
    • overlap()
    • overlap_imag()
    • overlap_real()
  • pynao.m_ls_contributing module
    • ls_contributing()
  • pynao.m_ls_part_centers module
    • is_overlapping()
    • ls_part_centers()
  • pynao.m_next235 module
    • next235()
  • pynao.m_numba_utils module
    • comp_coeffs_numba()
    • csphar_numba()
    • ls_contributing_numba()
  • pynao.m_openmx_import_scfout module
    • openmx_import_scfout()
  • pynao.m_openmx_mat module
  • pynao.m_overlap_am module
    • overlap_am()
  • pynao.m_overlap_coo module
    • overlap_coo()
  • pynao.m_overlap_lil module
    • overlap_lil()
  • pynao.m_overlap_ni module
    • overlap_ni()
  • pynao.m_pack2den module
    • cp_block_pack_u()
    • ij2pack_l()
    • ij2pack_u()
    • pack2den_l()
    • pack2den_u()
    • size2dim()
  • pynao.m_pb_ae module
    • pb_ae()
  • pynao.m_phonons module
    • normal2cartesian()
    • read_vibra_vectors()
    • read_xv()
    • read_xyz()
    • write_xyz()
  • pynao.m_polariz_inter_ave module
    • polariz_freq_osc_strength()
    • polariz_inter_ave()
    • polariz_inter_xx()
    • polariz_nonin_ave()
  • pynao.m_prod_basis_obsolete module
  • pynao.m_prod_biloc module
    • prod_biloc_c
    • set_prod_biloc()
  • pynao.m_prod_talman module
    • prod_talman_c
      • prod_talman_c.prdred()
      • prod_talman_c.prdred_further()
      • prod_talman_c.prdred_further_scalar()
      • prod_talman_c.prdred_libnao()
      • prod_talman_c.prdred_terms()
  • pynao.m_report module
    • get_energy_levels_FHL()
    • report_gw()
    • report_gw_t()
    • report_mfx()
    • report_mocc()
    • sigma_xc()
  • pynao.m_restart module
    • check_res()
    • find()
    • read_rst_h5py()
    • read_rst_yaml()
    • write_rst_h5py()
    • write_rst_yaml()
  • pynao.m_rf0_den module
    • add_outer()
    • calc_XVX()
    • calc_XVX_numba()
    • calc_part_rf0()
    • calc_part_rf0_numba()
    • rf0_cmplx_ref()
    • rf0_cmplx_ref_blk()
    • rf0_cmplx_vertex_ac()
    • rf0_cmplx_vertex_dp()
    • rf0_den()
    • rf0_den_einsum()
    • rf0_den_numba()
    • run_blasDGEMM()
    • run_blasZGEMM()
    • si_correlation()
    • si_correlation_numba()
  • pynao.m_rf_den module
    • rf_den()
    • rf_den_via_rf0()
  • pynao.m_rf_den_pyscf module
    • rf_den_pyscf()
  • pynao.m_rsphar module
    • rsphar()
  • pynao.m_rsphar_libnao module
    • rsphar()
    • rsphar_exp_vec()
    • rsphar_vec()
  • pynao.m_rsphar_vec module
    • rsphar_vec()
  • pynao.m_sbt module
    • sbt_c
      • sbt_c.sbt()
  • pynao.m_sf2f_rf module
    • sf2f_rf()
  • pynao.m_siesta2blanko_csr module
  • pynao.m_siesta2blanko_denvec module
  • pynao.m_siesta_eig module
  • pynao.m_siesta_hsx module
    • siesta_hsx_c
      • siesta_hsx_c.deallocate()
    • siesta_hsx_read()
  • pynao.m_siesta_hsx_bloch_mat module
    • siesta_hsx_bloch_mat()
    • siesta_hsx_bloch_mat_py()
  • pynao.m_siesta_ion module
    • siesta_ion_c
  • pynao.m_siesta_ion_add_sp2 module
  • pynao.m_siesta_ion_xml module
    • extract_field_elements()
    • extract_orbital()
    • extract_projector()
    • getNodeText()
    • get_data_elements()
    • siesta_ion_xml()
    • str2float()
    • str2int()
  • pynao.m_siesta_units module
    • get_conversion_factors()
  • pynao.m_siesta_utils module
    • get_pseudo()
    • get_siesta_command()
    • install_siesta()
    • runbash()
  • pynao.m_siesta_wfsx module
    • siesta_wfsx_book_read_py()
    • siesta_wfsx_c
    • siesta_wfsx_dread()
    • siesta_wfsx_sread()
  • pynao.m_siesta_xml module
    • extract_energy_parameter()
    • siesta_xml()
  • pynao.m_siesta_xml_print module
    • siesta_xml_print()
  • pynao.m_simulation module
    • simulation_c
      • simulation_c.do_overlap_check_of_pb()
  • pynao.m_sparsetools module
    • count_nnz_spmat_denmat()
    • csc_matvec()
    • csc_matvecs()
    • csr_matvec()
    • spmat_denmat()
  • pynao.m_spline_diff2 module
    • spline_diff2()
  • pynao.m_spline_interp module
    • spline_interp()
  • pynao.m_sv_chain_data module
    • sv_chain_data()
  • pynao.m_sv_diag module
    • sv_diag()
  • pynao.m_sv_get_denmat module
    • sv_get_denmat()
  • pynao.m_system_vars_deprecated module
  • pynao.m_system_vars_dos module
    • eigenvalues2dos()
    • system_vars_ados()
    • system_vars_dos()
    • system_vars_pdos()
  • pynao.m_system_vars_gpaw module
    • system_vars_gpaw()
  • pynao.m_tddft_iter_gpu module
    • tddft_iter_gpu_c
      • tddft_iter_gpu_c.calc_nb2v_from_nm2v_imag()
      • tddft_iter_gpu_c.calc_nb2v_from_nm2v_real()
      • tddft_iter_gpu_c.calc_nb2v_from_sab()
      • tddft_iter_gpu_c.calc_nm2v_imag()
      • tddft_iter_gpu_c.calc_nm2v_real()
      • tddft_iter_gpu_c.calc_sab()
      • tddft_iter_gpu_c.clean_gpu()
      • tddft_iter_gpu_c.countGPUs()
      • tddft_iter_gpu_c.cpy_sab_to_device()
      • tddft_iter_gpu_c.cpy_sab_to_host()
      • tddft_iter_gpu_c.div_eigenenergy_gpu()
      • tddft_iter_gpu_c.getDevice()
      • tddft_iter_gpu_c.setDevice()
  • pynao.m_thrj module
    • comp_number_of3j()
    • thrj()
    • thrj_nobuf()
  • pynao.m_tools module
    • is_power2()
    • read_xyz()
    • rtp2xyz()
    • transformData2newCoordinate()
    • write_xyz()
    • xyz2rtp()
  • pynao.m_valence module
    • get_str_fin()
    • n_core()
    • n_core_vale()
    • n_valence()
  • pynao.m_vertex_loop module
    • vertex_loop_c
  • pynao.m_vhartree_coo module
    • dm2j_fullmat()
    • vhartree_coo()
  • pynao.m_vhartree_pbc module
    • apply_inv_G2()
    • apply_inv_G2_ref()
    • vhartree_pbc()
  • pynao.m_vnucele_coo module
    • vnucele_coo()
  • pynao.m_vnucele_coo_subtract module
    • vnucele_coo_subtract()
  • pynao.m_vxc_lil module
  • pynao.m_vxc_pack module
    • vxc_pack()
  • pynao.m_x_zip module
    • detect_maxima()
    • ee2dos()
    • ee_xx_oo2dos()
    • x_zip()
  • pynao.m_xc_scalar_ni module
    • xc_scalar_ni()
  • pynao.m_xjl module
    • xjl()
  • pynao.m_xjl_numba module
    • c2r_numba()
    • calc_oo2co()
    • get_bessel_xjl_numba()
  • pynao.mesh_affine_equ module
    • mesh_affine_equ
      • mesh_affine_equ.get_3dgrid()
      • mesh_affine_equ.get_all_coords()
      • mesh_affine_equ.get_mesh_center()
      • mesh_affine_equ.write()
  • pynao.mf module
    • mf
      • mf.dens_elec()
      • mf.diag_check()
      • mf.dos()
      • mf.exc()
      • mf.gdos()
      • mf.get_hamiltonian()
      • mf.get_init_guess()
      • mf.get_occupations()
      • mf.get_vertex_pov()
      • mf.init_libnao()
      • mf.init_mo_coeff_fireball()
      • mf.init_mo_from_pyscf()
      • mf.lsoa_dos()
      • mf.nonin_osc_strength()
      • mf.pdos()
      • mf.plot_contour()
      • mf.polariz_nonin_ave_matelem()
      • mf.read_wfsx()
      • mf.spin_square()
      • mf.vhartree_pbc()
      • mf.vhartree_pbc_coo()
      • mf.vxc_lil()
  • pynao.nao module
    • SystemNotCentered
    • check_occupation()
    • check_system_centered()
    • get_nelec_occ()
    • get_orb2j()
    • get_orb2m()
    • nao
      • nao.ao_loc_nr()
      • nao.atom_charge()
      • nao.atom_charges()
      • nao.atom_coord()
      • nao.atom_coords()
      • nao.atom_nelec_core()
      • nao.atom_symbol()
      • nao.atom_symbols()
      • nao.build_3dgrid_ae()
      • nao.build_3dgrid_pp()
      • nao.comp_aos_csr()
      • nao.comp_aos_den()
      • nao.comp_aos_py()
      • nao.comp_vnuc_coulomb()
      • nao.dipole_coo()
      • nao.energy_nuc()
      • nao.get_init_guess()
      • nao.get_orb2j()
      • nao.get_orb2m()
      • nao.get_symbols()
      • nao.get_vkb()
      • nao.init_fireball()
      • nao.init_gpaw()
      • nao.init_gto()
      • nao.init_guess_by_minao()
      • nao.init_label()
      • nao.init_libnao_orbs()
      • nao.init_mo_coeff_label()
      • nao.init_openmx()
      • nao.init_wfsx_fname()
      • nao.init_xyz_list()
      • nao.intor_symmetric()
      • nao.laplace_coo()
      • nao.make_rdm1()
      • nao.matelem_int3d_coo()
      • nao.matelem_int3d_coo_ref()
      • nao.nao_nr()
      • nao.nelectron
      • nao.overlap_check()
      • nao.overlap_coo()
      • nao.overlap_lil()
      • nao.ucell_mom()
      • nao.vna()
      • nao.vna_coo()
      • nao.vnl_coo()
      • nao.vnucele_coo()
      • nao.vnucele_coo_coulomb()
      • nao.vnucele_coo_pseudo()
    • overlap_check()
  • pynao.ndcoo module
    • ndcoo
      • ndcoo.tocoo_a_pb()
      • ndcoo.tocoo_b_pa()
      • ndcoo.tocoo_p_ab()
      • ndcoo.tocoo_pa_b()
  • pynao.prod_basis module
    • prod_basis
      • prod_basis.chain_data()
      • prod_basis.comp_apair_pp_libint()
      • prod_basis.comp_coulomb_den()
      • prod_basis.comp_coulomb_pack()
      • prod_basis.comp_coulomb_sparse()
      • prod_basis.comp_fci_den()
      • prod_basis.comp_moments()
      • prod_basis.dipole_check()
      • prod_basis.generate_png_chess_dp_vertex()
      • prod_basis.generate_png_spy_dp_vertex()
      • prod_basis.get_ac_vertex_array()
      • prod_basis.get_da2cc_den()
      • prod_basis.get_da2cc_nnz()
      • prod_basis.get_da2cc_sparse()
      • prod_basis.get_dp_vertex_array()
      • prod_basis.get_dp_vertex_doubly_sparse()
      • prod_basis.get_dp_vertex_doubly_sparse_loops()
      • prod_basis.get_dp_vertex_nnz()
      • prod_basis.get_dp_vertex_sparse()
      • prod_basis.get_dp_vertex_sparse2()
      • prod_basis.get_dp_vertex_sparse_loops()
      • prod_basis.get_nprod()
      • prod_basis.init_c2s_domiprod()
      • prod_basis.init_inp_param_prod_log_dp()
      • prod_basis.init_prod_basis_pp()
      • prod_basis.init_prod_basis_pp_batch()
      • prod_basis.ls_contributing()
      • prod_basis.overlap_check()
      • prod_basis.reshape_COO()
  • pynao.prod_log module
    • dipole_check()
    • overlap_check()
    • prod_log
      • prod_log.hartree_pot()
      • prod_log.init_prod_log_df()
      • prod_log.init_prod_log_dp()
      • prod_log.lambda_check_coulomb()
      • prod_log.lambda_check_overlap()
      • prod_log.load_prod_log_dp()
      • prod_log.overlap_check()
  • pynao.qchem_inter_rf module
    • qchem_inter_rf
      • qchem_inter_rf.inter_rf()
      • qchem_inter_rf.kernel_qchem_inter_rf()
      • qchem_inter_rf.kernel_qchem_inter_rf_pos_neg()
  • pynao.scf module
    • scf
      • scf.add_pb_hk()
      • scf.get_fock()
      • scf.get_hcore()
      • scf.get_j()
      • scf.get_jk()
      • scf.get_k()
      • scf.get_ovlp()
      • scf.get_veff()
      • scf.kernel_scf()
      • scf.vhartree_coo()
      • scf.vhartree_den()
      • scf.vnucele_coo()
  • pynao.scf_dos module
    • eigenvalues2dos()
    • scf_dos()
    • system_vars_ados()
  • pynao.tddft_iter module
    • tddft_iter
      • tddft_iter.apply_kernel()
      • tddft_iter.comp_polariz_inter_ave()
      • tddft_iter.comp_polariz_inter_edir()
      • tddft_iter.comp_polariz_inter_xx()
      • tddft_iter.comp_polariz_nonin_ave()
      • tddft_iter.comp_polariz_nonin_edir()
      • tddft_iter.comp_polariz_nonin_xx()
      • tddft_iter.comp_veff()
      • tddft_iter.get_eels_spectrum()
      • tddft_iter.polariz_inter_ave()
      • tddft_iter.preconditioning()
      • tddft_iter.vext2veff_matvec()
      • tddft_iter.vext2veff_matvec2()
  • pynao.tddft_iter_2ord module
    • tddft_iter_2ord
      • tddft_iter_2ord.kchi0_mv()
      • tddft_iter_2ord.polariz_dckcd()
      • tddft_iter_2ord.polariz_upkc()
      • tddft_iter_2ord.solve_umkckc()
      • tddft_iter_2ord.umkckc_mv()
      • tddft_iter_2ord.upkc_mv()
  • pynao.tddft_iter_x_zip module
    • tddft_iter_x_zip
      • tddft_iter_x_zip.build_x_zip()
  • pynao.tddft_tem module
    • calc_external_potential()
    • check_collision()
    • comp_tem_spectrum()
    • get_time_range()
  • Module contents