pynao package ============= Submodules ---------- pynao.ao\_log module -------------------- .. automodule:: pynao.ao_log :members: :undoc-members: :show-inheritance: pynao.bse\_iter module ---------------------- .. automodule:: pynao.bse_iter :members: :undoc-members: :show-inheritance: pynao.chi0\_matvec module ------------------------- .. automodule:: pynao.chi0_matvec :members: :undoc-members: :show-inheritance: pynao.coords2sort\_order module ------------------------------- .. automodule:: pynao.coords2sort_order :members: :undoc-members: :show-inheritance: pynao.gw module --------------- .. automodule:: pynao.gw :members: :undoc-members: :show-inheritance: pynao.gw\_iter module --------------------- .. automodule:: pynao.gw_iter :members: :undoc-members: :show-inheritance: pynao.log\_mesh module ---------------------- .. automodule:: pynao.log_mesh :members: :undoc-members: :show-inheritance: pynao.lsofcsr module -------------------- .. automodule:: pynao.lsofcsr :members: :undoc-members: :show-inheritance: pynao.m\_ao\_eval module ------------------------ .. automodule:: pynao.m_ao_eval :members: :undoc-members: :show-inheritance: pynao.m\_ao\_eval\_libnao module -------------------------------- .. automodule:: pynao.m_ao_eval_libnao :members: :undoc-members: :show-inheritance: pynao.m\_ao\_log\_hartree module -------------------------------- .. automodule:: pynao.m_ao_log_hartree :members: :undoc-members: :show-inheritance: pynao.m\_ao\_matelem module --------------------------- .. automodule:: pynao.m_ao_matelem :members: :undoc-members: :show-inheritance: pynao.m\_aos\_libnao module --------------------------- .. automodule:: pynao.m_aos_libnao :members: :undoc-members: :show-inheritance: pynao.m\_c2r module ------------------- .. automodule:: pynao.m_c2r :members: :undoc-members: :show-inheritance: pynao.m\_chi0\_noxv module -------------------------- .. automodule:: pynao.m_chi0_noxv :members: :undoc-members: :show-inheritance: pynao.m\_color module --------------------- .. automodule:: pynao.m_color :members: :undoc-members: :show-inheritance: pynao.m\_comp\_coulomb\_den module ---------------------------------- .. automodule:: pynao.m_comp_coulomb_den :members: :undoc-members: :show-inheritance: pynao.m\_comp\_coulomb\_pack module ----------------------------------- .. automodule:: pynao.m_comp_coulomb_pack :members: :undoc-members: :show-inheritance: pynao.m\_comp\_dm module ------------------------ .. automodule:: pynao.m_comp_dm :members: :undoc-members: :show-inheritance: pynao.m\_comp\_spatial\_distributions module -------------------------------------------- .. automodule:: pynao.m_comp_spatial_distributions :members: :undoc-members: :show-inheritance: pynao.m\_comp\_spatial\_numba module ------------------------------------ .. automodule:: pynao.m_comp_spatial_numba :members: :undoc-members: :show-inheritance: pynao.m\_comp\_vext\_tem module ------------------------------- .. automodule:: pynao.m_comp_vext_tem :members: :undoc-members: :show-inheritance: pynao.m\_comp\_vext\_tem\_numba module -------------------------------------- .. automodule:: pynao.m_comp_vext_tem_numba :members: :undoc-members: :show-inheritance: pynao.m\_conv\_ac\_dp module ---------------------------- .. automodule:: pynao.m_conv_ac_dp :members: :undoc-members: :show-inheritance: pynao.m\_conv\_yzx2xyz module ----------------------------- .. automodule:: pynao.m_conv_yzx2xyz :members: :undoc-members: :show-inheritance: pynao.m\_coulomb\_am module --------------------------- .. automodule:: pynao.m_coulomb_am :members: :undoc-members: :show-inheritance: pynao.m\_csphar module ---------------------- .. automodule:: pynao.m_csphar :members: :undoc-members: :show-inheritance: pynao.m\_csphar\_talman\_libnao module -------------------------------------- .. automodule:: pynao.m_csphar_talman_libnao :members: :undoc-members: :show-inheritance: pynao.m\_dens\_elec\_vec module ------------------------------- .. automodule:: pynao.m_dens_elec_vec :members: :undoc-members: :show-inheritance: pynao.m\_dens\_libnao module ---------------------------- .. automodule:: pynao.m_dens_libnao :members: :undoc-members: :show-inheritance: pynao.m\_density\_cart module ----------------------------- .. automodule:: pynao.m_density_cart :members: :undoc-members: :show-inheritance: pynao.m\_dipole\_coo module --------------------------- .. automodule:: pynao.m_dipole_coo :members: :undoc-members: :show-inheritance: pynao.m\_dipole\_ni module -------------------------- .. automodule:: pynao.m_dipole_ni :members: :undoc-members: :show-inheritance: pynao.m\_div\_eigenenergy\_numba module --------------------------------------- .. automodule:: pynao.m_div_eigenenergy_numba :members: :undoc-members: :show-inheritance: pynao.m\_div\_eigenenergy\_numba\_gpu module -------------------------------------------- .. automodule:: pynao.m_div_eigenenergy_numba_gpu :members: :undoc-members: :show-inheritance: pynao.m\_dm module ------------------ .. automodule:: pynao.m_dm :members: :undoc-members: :show-inheritance: pynao.m\_dos\_pdos\_eigenvalues module -------------------------------------- .. automodule:: pynao.m_dos_pdos_eigenvalues :members: :undoc-members: :show-inheritance: pynao.m\_dos\_pdos\_ldos module ------------------------------- .. automodule:: pynao.m_dos_pdos_ldos :members: :undoc-members: :show-inheritance: pynao.m\_eri2c module --------------------- .. automodule:: pynao.m_eri2c :members: :undoc-members: :show-inheritance: pynao.m\_eri3c module --------------------- .. automodule:: pynao.m_eri3c :members: :undoc-members: :show-inheritance: pynao.m\_exc module ------------------- .. automodule:: pynao.m_exc :members: :undoc-members: :show-inheritance: pynao.m\_fact module -------------------- .. automodule:: pynao.m_fact :members: :undoc-members: :show-inheritance: pynao.m\_fermi\_dirac module ---------------------------- .. automodule:: pynao.m_fermi_dirac :members: :undoc-members: :show-inheritance: pynao.m\_fermi\_energy module ----------------------------- .. automodule:: pynao.m_fermi_energy :members: :undoc-members: :show-inheritance: pynao.m\_fft module ------------------- .. automodule:: pynao.m_fft :members: :undoc-members: :show-inheritance: pynao.m\_fireball\_get\_HS\_dat module -------------------------------------- .. automodule:: pynao.m_fireball_get_HS_dat :members: :undoc-members: :show-inheritance: pynao.m\_fireball\_get\_cdcoeffs\_dat module -------------------------------------------- .. automodule:: pynao.m_fireball_get_cdcoeffs_dat :members: :undoc-members: :show-inheritance: pynao.m\_fireball\_get\_eigen\_dat module ----------------------------------------- .. automodule:: pynao.m_fireball_get_eigen_dat :members: :undoc-members: :show-inheritance: pynao.m\_fireball\_hsx module ----------------------------- .. automodule:: pynao.m_fireball_hsx :members: :undoc-members: :show-inheritance: pynao.m\_fireball\_import module -------------------------------- .. automodule:: pynao.m_fireball_import :members: :undoc-members: :show-inheritance: pynao.m\_g297 module -------------------- .. automodule:: pynao.m_g297 :members: :undoc-members: :show-inheritance: pynao.m\_gauleg module ---------------------- .. automodule:: pynao.m_gauleg :members: :undoc-members: :show-inheritance: pynao.m\_gaunt module --------------------- .. automodule:: pynao.m_gaunt :members: :undoc-members: :show-inheritance: pynao.m\_get\_atom2bas\_s module -------------------------------- .. automodule:: pynao.m_get_atom2bas_s :members: :undoc-members: :show-inheritance: pynao.m\_get\_sp\_mu2s module ----------------------------- .. automodule:: pynao.m_get_sp_mu2s :members: :undoc-members: :show-inheritance: pynao.m\_gpaw\_hsx module ------------------------- .. automodule:: pynao.m_gpaw_hsx :members: :undoc-members: :show-inheritance: pynao.m\_gpaw\_wfsx module -------------------------- .. automodule:: pynao.m_gpaw_wfsx :members: :undoc-members: :show-inheritance: pynao.m\_gw\_chi0\_noxv module ------------------------------ .. automodule:: pynao.m_gw_chi0_noxv :members: :undoc-members: :show-inheritance: pynao.m\_gw\_xvx module ----------------------- .. automodule:: pynao.m_gw_xvx :members: :undoc-members: :show-inheritance: pynao.m\_gw\_xvx\_dp\_sparse module ----------------------------------- .. automodule:: pynao.m_gw_xvx_dp_sparse :members: :undoc-members: :show-inheritance: pynao.m\_init\_dens\_libnao module ---------------------------------- .. automodule:: pynao.m_init_dens_libnao :members: :undoc-members: :show-inheritance: pynao.m\_init\_dm\_libnao module -------------------------------- .. automodule:: pynao.m_init_dm_libnao :members: :undoc-members: :show-inheritance: pynao.m\_init\_sab2dm\_libnao module ------------------------------------ .. automodule:: pynao.m_init_sab2dm_libnao :members: :undoc-members: :show-inheritance: pynao.m\_ion\_log module ------------------------ .. automodule:: pynao.m_ion_log :members: :undoc-members: :show-inheritance: pynao.m\_kernel\_utils module ----------------------------- .. automodule:: pynao.m_kernel_utils :members: :undoc-members: :show-inheritance: pynao.m\_kmat\_den module ------------------------- .. automodule:: pynao.m_kmat_den :members: :undoc-members: :show-inheritance: pynao.m\_laplace\_am module --------------------------- .. automodule:: pynao.m_laplace_am :members: :undoc-members: :show-inheritance: pynao.m\_libnao module ---------------------- .. automodule:: pynao.m_libnao :members: :undoc-members: :show-inheritance: pynao.m\_local\_vertex module ----------------------------- .. automodule:: pynao.m_local_vertex :members: :undoc-members: :show-inheritance: pynao.m\_log\_interp module --------------------------- .. automodule:: pynao.m_log_interp :members: :undoc-members: :show-inheritance: pynao.m\_lorentzian module -------------------------- .. automodule:: pynao.m_lorentzian :members: :undoc-members: :show-inheritance: pynao.m\_ls\_contributing module -------------------------------- .. automodule:: pynao.m_ls_contributing :members: :undoc-members: :show-inheritance: pynao.m\_ls\_part\_centers module --------------------------------- .. automodule:: pynao.m_ls_part_centers :members: :undoc-members: :show-inheritance: pynao.m\_next235 module ----------------------- .. automodule:: pynao.m_next235 :members: :undoc-members: :show-inheritance: pynao.m\_numba\_utils module ---------------------------- .. automodule:: pynao.m_numba_utils :members: :undoc-members: :show-inheritance: pynao.m\_openmx\_import\_scfout module -------------------------------------- .. automodule:: pynao.m_openmx_import_scfout :members: :undoc-members: :show-inheritance: pynao.m\_openmx\_mat module --------------------------- .. automodule:: pynao.m_openmx_mat :members: :undoc-members: :show-inheritance: pynao.m\_overlap\_am module --------------------------- .. automodule:: pynao.m_overlap_am :members: :undoc-members: :show-inheritance: pynao.m\_overlap\_coo module ---------------------------- .. automodule:: pynao.m_overlap_coo :members: :undoc-members: :show-inheritance: pynao.m\_overlap\_lil module ---------------------------- .. automodule:: pynao.m_overlap_lil :members: :undoc-members: :show-inheritance: pynao.m\_overlap\_ni module --------------------------- .. automodule:: pynao.m_overlap_ni :members: :undoc-members: :show-inheritance: pynao.m\_pack2den module ------------------------ .. automodule:: pynao.m_pack2den :members: :undoc-members: :show-inheritance: pynao.m\_pb\_ae module ---------------------- .. automodule:: pynao.m_pb_ae :members: :undoc-members: :show-inheritance: pynao.m\_phonons module ----------------------- .. automodule:: pynao.m_phonons :members: :undoc-members: :show-inheritance: pynao.m\_polariz\_inter\_ave module ----------------------------------- .. automodule:: pynao.m_polariz_inter_ave :members: :undoc-members: :show-inheritance: pynao.m\_prod\_basis\_obsolete module ------------------------------------- .. automodule:: pynao.m_prod_basis_obsolete :members: :undoc-members: :show-inheritance: pynao.m\_prod\_biloc module --------------------------- .. automodule:: pynao.m_prod_biloc :members: :undoc-members: :show-inheritance: pynao.m\_prod\_talman module ---------------------------- .. automodule:: pynao.m_prod_talman :members: :undoc-members: :show-inheritance: pynao.m\_report module ---------------------- .. automodule:: pynao.m_report :members: :undoc-members: :show-inheritance: pynao.m\_restart module ----------------------- .. automodule:: pynao.m_restart :members: :undoc-members: :show-inheritance: pynao.m\_rf0\_den module ------------------------ .. automodule:: pynao.m_rf0_den :members: :undoc-members: :show-inheritance: pynao.m\_rf\_den module ----------------------- .. automodule:: pynao.m_rf_den :members: :undoc-members: :show-inheritance: pynao.m\_rf\_den\_pyscf module ------------------------------ .. automodule:: pynao.m_rf_den_pyscf :members: :undoc-members: :show-inheritance: pynao.m\_rsphar module ---------------------- .. automodule:: pynao.m_rsphar :members: :undoc-members: :show-inheritance: pynao.m\_rsphar\_libnao module ------------------------------ .. automodule:: pynao.m_rsphar_libnao :members: :undoc-members: :show-inheritance: pynao.m\_rsphar\_vec module --------------------------- .. automodule:: pynao.m_rsphar_vec :members: :undoc-members: :show-inheritance: pynao.m\_sbt module ------------------- .. automodule:: pynao.m_sbt :members: :undoc-members: :show-inheritance: pynao.m\_sf2f\_rf module ------------------------ .. automodule:: pynao.m_sf2f_rf :members: :undoc-members: :show-inheritance: pynao.m\_siesta2blanko\_csr module ---------------------------------- .. automodule:: pynao.m_siesta2blanko_csr :members: :undoc-members: :show-inheritance: pynao.m\_siesta2blanko\_denvec module ------------------------------------- .. automodule:: pynao.m_siesta2blanko_denvec :members: :undoc-members: :show-inheritance: pynao.m\_siesta\_eig module --------------------------- .. automodule:: pynao.m_siesta_eig :members: :undoc-members: :show-inheritance: pynao.m\_siesta\_hsx module --------------------------- .. automodule:: pynao.m_siesta_hsx :members: :undoc-members: :show-inheritance: pynao.m\_siesta\_hsx\_bloch\_mat module --------------------------------------- .. automodule:: pynao.m_siesta_hsx_bloch_mat :members: :undoc-members: :show-inheritance: pynao.m\_siesta\_ion module --------------------------- .. automodule:: pynao.m_siesta_ion :members: :undoc-members: :show-inheritance: pynao.m\_siesta\_ion\_add\_sp2 module ------------------------------------- .. automodule:: pynao.m_siesta_ion_add_sp2 :members: :undoc-members: :show-inheritance: pynao.m\_siesta\_ion\_xml module -------------------------------- .. automodule:: pynao.m_siesta_ion_xml :members: :undoc-members: :show-inheritance: pynao.m\_siesta\_units module ----------------------------- .. automodule:: pynao.m_siesta_units :members: :undoc-members: :show-inheritance: pynao.m\_siesta\_utils module ----------------------------- .. automodule:: pynao.m_siesta_utils :members: :undoc-members: :show-inheritance: pynao.m\_siesta\_wfsx module ---------------------------- .. automodule:: pynao.m_siesta_wfsx :members: :undoc-members: :show-inheritance: pynao.m\_siesta\_xml module --------------------------- .. automodule:: pynao.m_siesta_xml :members: :undoc-members: :show-inheritance: pynao.m\_siesta\_xml\_print module ---------------------------------- .. automodule:: pynao.m_siesta_xml_print :members: :undoc-members: :show-inheritance: pynao.m\_simulation module -------------------------- .. automodule:: pynao.m_simulation :members: :undoc-members: :show-inheritance: pynao.m\_sparsetools module --------------------------- .. automodule:: pynao.m_sparsetools :members: :undoc-members: :show-inheritance: pynao.m\_spline\_diff2 module ----------------------------- .. automodule:: pynao.m_spline_diff2 :members: :undoc-members: :show-inheritance: pynao.m\_spline\_interp module ------------------------------ .. automodule:: pynao.m_spline_interp :members: :undoc-members: :show-inheritance: pynao.m\_sv\_chain\_data module ------------------------------- .. automodule:: pynao.m_sv_chain_data :members: :undoc-members: :show-inheritance: pynao.m\_sv\_diag module ------------------------ .. automodule:: pynao.m_sv_diag :members: :undoc-members: :show-inheritance: pynao.m\_sv\_get\_denmat module ------------------------------- .. automodule:: pynao.m_sv_get_denmat :members: :undoc-members: :show-inheritance: pynao.m\_system\_vars\_deprecated module ---------------------------------------- .. automodule:: pynao.m_system_vars_deprecated :members: :undoc-members: :show-inheritance: pynao.m\_system\_vars\_dos module --------------------------------- .. automodule:: pynao.m_system_vars_dos :members: :undoc-members: :show-inheritance: pynao.m\_system\_vars\_gpaw module ---------------------------------- .. automodule:: pynao.m_system_vars_gpaw :members: :undoc-members: :show-inheritance: pynao.m\_tddft\_iter\_gpu module -------------------------------- .. automodule:: pynao.m_tddft_iter_gpu :members: :undoc-members: :show-inheritance: pynao.m\_thrj module -------------------- .. automodule:: pynao.m_thrj :members: :undoc-members: :show-inheritance: pynao.m\_tools module --------------------- .. automodule:: pynao.m_tools :members: :undoc-members: :show-inheritance: pynao.m\_valence module ----------------------- .. automodule:: pynao.m_valence :members: :undoc-members: :show-inheritance: pynao.m\_vertex\_loop module ---------------------------- .. automodule:: pynao.m_vertex_loop :members: :undoc-members: :show-inheritance: pynao.m\_vhartree\_coo module ----------------------------- .. automodule:: pynao.m_vhartree_coo :members: :undoc-members: :show-inheritance: pynao.m\_vhartree\_pbc module ----------------------------- .. automodule:: pynao.m_vhartree_pbc :members: :undoc-members: :show-inheritance: pynao.m\_vnucele\_coo module ---------------------------- .. automodule:: pynao.m_vnucele_coo :members: :undoc-members: :show-inheritance: pynao.m\_vnucele\_coo\_subtract module -------------------------------------- .. automodule:: pynao.m_vnucele_coo_subtract :members: :undoc-members: :show-inheritance: pynao.m\_vxc\_lil module ------------------------ .. automodule:: pynao.m_vxc_lil :members: :undoc-members: :show-inheritance: pynao.m\_vxc\_pack module ------------------------- .. automodule:: pynao.m_vxc_pack :members: :undoc-members: :show-inheritance: pynao.m\_x\_zip module ---------------------- .. automodule:: pynao.m_x_zip :members: :undoc-members: :show-inheritance: pynao.m\_xc\_scalar\_ni module ------------------------------ .. automodule:: pynao.m_xc_scalar_ni :members: :undoc-members: :show-inheritance: pynao.m\_xjl module ------------------- .. automodule:: pynao.m_xjl :members: :undoc-members: :show-inheritance: pynao.m\_xjl\_numba module -------------------------- .. automodule:: pynao.m_xjl_numba :members: :undoc-members: :show-inheritance: pynao.mesh\_affine\_equ module ------------------------------ .. automodule:: pynao.mesh_affine_equ :members: :undoc-members: :show-inheritance: pynao.mf module --------------- .. automodule:: pynao.mf :members: :undoc-members: :show-inheritance: pynao.nao module ---------------- .. automodule:: pynao.nao :members: :undoc-members: :show-inheritance: pynao.ndcoo module ------------------ .. automodule:: pynao.ndcoo :members: :undoc-members: :show-inheritance: pynao.prod\_basis module ------------------------ .. automodule:: pynao.prod_basis :members: :undoc-members: :show-inheritance: pynao.prod\_log module ---------------------- .. automodule:: pynao.prod_log :members: :undoc-members: :show-inheritance: pynao.qchem\_inter\_rf module ----------------------------- .. automodule:: pynao.qchem_inter_rf :members: :undoc-members: :show-inheritance: pynao.scf module ---------------- .. automodule:: pynao.scf :members: :undoc-members: :show-inheritance: pynao.scf\_dos module --------------------- .. automodule:: pynao.scf_dos :members: :undoc-members: :show-inheritance: pynao.tddft\_iter module ------------------------ .. automodule:: pynao.tddft_iter :members: :undoc-members: :show-inheritance: pynao.tddft\_iter\_2ord module ------------------------------ .. automodule:: pynao.tddft_iter_2ord :members: :undoc-members: :show-inheritance: pynao.tddft\_iter\_x\_zip module -------------------------------- .. automodule:: pynao.tddft_iter_x_zip :members: :undoc-members: :show-inheritance: pynao.tddft\_tem module ----------------------- .. automodule:: pynao.tddft_tem :members: :undoc-members: :show-inheritance: Module contents --------------- .. automodule:: pynao :members: :undoc-members: :show-inheritance: