Index

A

add_outer() (in module pynao.m_rf0_den) add_pb_hk() (pynao.scf.scf method) ao_eval() (in module pynao.m_ao_eval) (pynao.ao_log.ao_log method) ao_eval_libnao() (in module pynao.m_ao_eval_libnao) ao_eval_libnao_() (in module pynao.m_ao_eval_libnao) ao_loc_nr() (pynao.nao.nao method) ao_log (class in pynao.ao_log) ao_log_hartree() (in module pynao.m_ao_log_hartree) ao_log_hartree_lap() (in module pynao.m_ao_log_hartree) ao_log_hartree_lap_libnao() (in module pynao.m_ao_log_hartree) ao_log_hartree_sbt() (in module pynao.m_ao_log_hartree) ao_matelem_c (class in pynao.m_ao_matelem) aos_libnao() (in module pynao.m_aos_libnao) apply_inv_G2() (in module pynao.m_vhartree_pbc) apply_inv_G2_ref() (in module pynao.m_vhartree_pbc) apply_kernel() (pynao.tddft_iter.tddft_iter method) apply_kernel4p() (pynao.bse_iter.bse_iter method)

apply_kernel4p_nspin1() (pynao.bse_iter.bse_iter method) apply_kernel4p_nspin2() (pynao.bse_iter.bse_iter method) apply_kernel_nspin1_pack() (in module pynao.m_kernel_utils) apply_kernel_nspin1_sparse() (in module pynao.m_kernel_utils) apply_kernel_nspin2_pack() (in module pynao.m_kernel_utils) apply_kernel_nspin2_sparse() (in module pynao.m_kernel_utils) apply_l() (pynao.bse_iter.bse_iter method) apply_l0() (pynao.bse_iter.bse_iter method) apply_l0_ref() (pynao.bse_iter.bse_iter method) apply_l0_spin_non_diag() (pynao.bse_iter.bse_iter method) apply_rf0() (pynao.chi0_matvec.chi0_matvec method) atom_charge() (pynao.nao.nao method) atom_charges() (pynao.nao.nao method) atom_coord() (pynao.nao.nao method) atom_coords() (pynao.nao.nao method) atom_nelec_core() (pynao.nao.nao method) atom_symbol() (pynao.nao.nao method) atom_symbols() (pynao.nao.nao method)

B

BLUE (pynao.m_color.color attribute) bse_iter (class in pynao.bse_iter) build_3dgrid() (in module pynao.m_ao_matelem)

build_3dgrid3c() (in module pynao.m_ao_matelem) build_3dgrid_ae() (pynao.nao.nao method) build_3dgrid_pp() (pynao.nao.nao method) build_x_zip() (pynao.tddft_iter_x_zip.tddft_iter_x_zip method)

C

c2r_() (pynao.m_c2r.c2r_c method) c2r_c (class in pynao.m_c2r) c2r_lm() (in module pynao.m_comp_vext_tem_numba) c2r_moo() (pynao.m_c2r.c2r_c method) c2r_numba() (in module pynao.m_xjl_numba) c2r_vector() (pynao.m_c2r.c2r_c method) calc_ab2v() (in module pynao.m_chi0_noxv) calc_dens_edir_omega() (pynao.chi0_matvec.chi0_matvec method) calc_external_potential() (in module pynao.tddft_tem) calc_nb2v_from_nm2v_imag() (pynao.m_tddft_iter_gpu.tddft_iter_gpu_c method) calc_nb2v_from_nm2v_real() (pynao.m_tddft_iter_gpu.tddft_iter_gpu_c method) calc_nb2v_from_sab() (pynao.m_tddft_iter_gpu.tddft_iter_gpu_c method) calc_nm2v() (in module pynao.m_chi0_noxv) calc_nm2v_imag() (pynao.m_tddft_iter_gpu.tddft_iter_gpu_c method) calc_nm2v_real() (pynao.m_tddft_iter_gpu.tddft_iter_gpu_c method) calc_oo2co() (in module pynao.m_xjl_numba) calc_part_rf0() (in module pynao.m_rf0_den) calc_part_rf0_numba() (in module pynao.m_rf0_den) calc_postfactor_2D() (in module pynao.m_fft) calc_postfactor_3D() (in module pynao.m_fft) calc_prefactor_2D() (in module pynao.m_fft) calc_prefactor_3D() (in module pynao.m_fft) calc_sab() (in module pynao.m_chi0_noxv) (pynao.m_tddft_iter_gpu.tddft_iter_gpu_c method) calc_XVX() (in module pynao.m_rf0_den) calc_XVX_numba() (in module pynao.m_rf0_den) chain_data() (pynao.prod_basis.prod_basis method) check_collision() (in module pynao.tddft_tem) check_occupation() (in module pynao.nao) check_overlaps() (pynao.m_gpaw_hsx.gpaw_hsx_c method) check_res() (in module pynao.m_restart) check_system_centered() (in module pynao.nao) check_veff() (pynao.gw_iter.gw_iter method) chi0_matvec (class in pynao.chi0_matvec) chi0_mv() (in module pynao.m_chi0_noxv) (pynao.gw_iter.gw_iter method) chi0_mv_gpu() (in module pynao.m_chi0_noxv) clean_gpu() (pynao.m_tddft_iter_gpu.tddft_iter_gpu_c method) coeffs() (pynao.m_log_interp.log_interp_c method) coeffs_csr() (pynao.m_log_interp.log_interp_c method) coeffs_rcut() (pynao.m_log_interp.log_interp_c method) coeffs_vv() (pynao.m_log_interp.log_interp_c method) color (class in pynao.m_color) comp_aos_csr() (pynao.nao.nao method) comp_aos_den() (pynao.nao.nao method) comp_aos_py() (pynao.nao.nao method) comp_apair_pp_libint() (pynao.prod_basis.prod_basis method) comp_coeffs() (in module pynao.m_log_interp) comp_coeffs_() (in module pynao.m_log_interp)

comp_coeffs_numba() (in module pynao.m_numba_utils) comp_coulomb_den() (in module pynao.m_comp_coulomb_den) (pynao.prod_basis.prod_basis method) comp_coulomb_pack() (in module pynao.m_comp_coulomb_pack) (pynao.prod_basis.prod_basis method) comp_coulomb_sparse() (pynao.prod_basis.prod_basis method) comp_dens_along_eext() (pynao.chi0_matvec.chi0_matvec method) comp_dm() (in module pynao.m_comp_dm) comp_fci_den() (pynao.prod_basis.prod_basis method) comp_induce_field() (pynao.m_comp_spatial_distributions.spatial_distribution method) comp_induce_potential() (pynao.m_comp_spatial_distributions.spatial_distribution method) comp_intensity_Efield() (pynao.m_comp_spatial_distributions.spatial_distribution method) comp_moments() (pynao.ao_log.ao_log method) (pynao.prod_basis.prod_basis method) comp_number_of3j() (in module pynao.m_thrj) comp_polariz_inter_ave() (pynao.bse_iter.bse_iter method) (pynao.tddft_iter.tddft_iter method) comp_polariz_inter_edir() (pynao.tddft_iter.tddft_iter method) comp_polariz_inter_xx() (pynao.tddft_iter.tddft_iter method) comp_polariz_nonin_ave() (pynao.bse_iter.bse_iter method) (pynao.tddft_iter.tddft_iter method) comp_polariz_nonin_edir() (pynao.tddft_iter.tddft_iter method) comp_polariz_nonin_xx() (pynao.tddft_iter.tddft_iter method) comp_polariz_nonin_xx_atom_split() (pynao.chi0_matvec.chi0_matvec method) comp_tem_spectrum() (in module pynao.tddft_tem) comp_veff() (pynao.tddft_iter.tddft_iter method) comp_vext_tem() (in module pynao.m_comp_vext_tem) comp_vext_tem_pyth() (in module pynao.m_comp_vext_tem) comp_vnuc_coulomb() (pynao.nao.nao method) conv_ac_dp_c (class in pynao.m_conv_ac_dp) conv_yzx2xyz_1d() (pynao.m_conv_yzx2xyz.conv_yzx2xyz_c method) conv_yzx2xyz_2d() (pynao.m_conv_yzx2xyz.conv_yzx2xyz_c method) conv_yzx2xyz_4d() (pynao.m_conv_yzx2xyz.conv_yzx2xyz_c method) conv_yzx2xyz_c (class in pynao.m_conv_yzx2xyz) coords2sort_order() (in module pynao.coords2sort_order) coulomb_am() (in module pynao.m_coulomb_am) (pynao.m_ao_matelem.ao_matelem_c method) coulomb_ni() (pynao.m_ao_matelem.ao_matelem_c method) count_nnz_spmat_denmat() (in module pynao.m_sparsetools) countGPUs() (pynao.m_tddft_iter_gpu.tddft_iter_gpu_c method) cp_block_pack_u() (in module pynao.m_pack2den) cpy_sab_to_device() (pynao.m_tddft_iter_gpu.tddft_iter_gpu_c method) cpy_sab_to_host() (pynao.m_tddft_iter_gpu.tddft_iter_gpu_c method) csc_matvec() (in module pynao.m_sparsetools) csc_matvecs() (in module pynao.m_sparsetools) csphar() (in module pynao.m_csphar) csphar_numba() (in module pynao.m_numba_utils) csphar_talman_libnao() (in module pynao.m_csphar_talman_libnao) csr_matvec() (in module pynao.m_sparsetools) csrmat_denmat_custom2() (in module pynao.m_gw_xvx_dp_sparse)

D

deallocate() (pynao.m_fireball_hsx.fireball_hsx method) (pynao.m_gpaw_hsx.gpaw_hsx_c method) (pynao.m_siesta_hsx.siesta_hsx_c method) define_e_x_l0() (pynao.bse_iter.bse_iter method) dens_elec() (pynao.mf.mf method) dens_elec_vec() (in module pynao.m_dens_elec_vec) dens_libnao() (in module pynao.m_dens_libnao) density_cart() (in module pynao.m_density_cart) detect_maxima() (in module pynao.m_x_zip) diag_check() (pynao.mf.mf method) diff() (pynao.m_log_interp.log_interp_c method) dipole_check() (in module pynao.prod_log) (pynao.prod_basis.prod_basis method)

dipole_coo() (in module pynao.m_dipole_coo) (pynao.nao.nao method) dipole_ni() (in module pynao.m_dipole_ni) disable() (pynao.m_color.color method) div_eigenenergy() (in module pynao.m_chi0_noxv) div_eigenenergy_gpu() (pynao.m_tddft_iter_gpu.tddft_iter_gpu_c method) div_eigenenergy_numba() (in module pynao.m_div_eigenenergy_numba) dm() (in module pynao.m_dm) dm2j_fullmat() (in module pynao.m_vhartree_coo) do_overlap_check_of_pb() (pynao.m_simulation.simulation_c method) dos() (pynao.mf.mf method) dupl_E() (pynao.gw_iter.gw_iter method)

E

ee2dos() (in module pynao.m_x_zip) ee_xx_oo2dos() (in module pynao.m_x_zip) eigen_dos() (in module pynao.m_dos_pdos_eigenvalues) eigen_pdos() (in module pynao.m_dos_pdos_eigenvalues) eigenvalues2dos() (in module pynao.m_system_vars_dos) (in module pynao.scf_dos) ENDC (pynao.m_color.color attribute) energy_nuc() (pynao.nao.nao method) epsilon() (pynao.gw.gw method)

eri2c() (in module pynao.m_eri2c) eri3c() (in module pynao.m_eri3c) etot_gw() (pynao.gw.gw method) exc() (in module pynao.m_exc) (pynao.mf.mf method) extract_energy_parameter() (in module pynao.m_siesta_xml) extract_field_elements() (in module pynao.m_siesta_ion_xml) extract_orbital() (in module pynao.m_siesta_ion_xml) extract_projector() (in module pynao.m_siesta_ion_xml)

F

FAIL (pynao.m_color.color attribute) fermi_dirac() (in module pynao.m_fermi_dirac) fermi_dirac_occupations() (in module pynao.m_fermi_dirac) fermi_energy() (in module pynao.m_fermi_energy) find() (in module pynao.m_restart) fireball_get_cdcoeffs_dat() (in module pynao.m_fireball_get_cdcoeffs_dat) fireball_get_eigen_dat() (in module pynao.m_fireball_get_eigen_dat) fireball_get_HS_dat() (in module pynao.m_fireball_get_HS_dat) fireball_get_ucell_cdcoeffs_dat() (in module pynao.m_fireball_get_cdcoeffs_dat) fireball_hsx (class in pynao.m_fireball_hsx)

fireball_import() (in module pynao.m_fireball_import) fromfile() (pynao.m_openmx_mat.openmx_mat_c method) FT1() (in module pynao.m_fft) FT2() (in module pynao.m_fft) FT3() (in module pynao.m_fft) FTconvolve() (in module pynao.m_fft) FTderivative() (in module pynao.m_fft) FTextend() (in module pynao.m_fft) func1() (in module pynao.m_fermi_energy) funct_log_mesh() (in module pynao.log_mesh)

G

g0w0_eigvals() (pynao.gw.gw method) g0w0_eigvals_iter() (pynao.gw_iter.gw_iter method) gauleg_ab() (in module pynao.m_gauleg) gaunt_c (class in pynao.m_gaunt) gauss_legendre() (in module pynao.m_gauleg) gdos() (in module pynao.m_dos_pdos_ldos) (pynao.mf.mf method) generate_png_chess_dp_vertex() (pynao.prod_basis.prod_basis method) generate_png_spy_dp_vertex() (pynao.prod_basis.prod_basis method) get_3dgrid() (pynao.mesh_affine_equ.mesh_affine_equ method) get_ac_vertex_array() (pynao.prod_basis.prod_basis method) get_all_coords() (pynao.mesh_affine_equ.mesh_affine_equ method) get_aoneo() (pynao.ao_log.ao_log method) get_atom2bas_s() (in module pynao.m_get_atom2bas_s) get_bessel_xjl_numba() (in module pynao.m_xjl_numba) get_conversion_factors() (in module pynao.m_siesta_units) get_da2cc_den() (pynao.prod_basis.prod_basis method) get_da2cc_nnz() (pynao.prod_basis.prod_basis method) get_da2cc_sparse() (pynao.prod_basis.prod_basis method) get_data_elements() (in module pynao.m_siesta_ion_xml) get_default_log_mesh_param4gpaw() (in module pynao.log_mesh) get_default_log_mesh_param4gto() (in module pynao.log_mesh) get_default_log_mesh_param4ion() (in module pynao.log_mesh) get_diagonal_triangle_matrix() (in module pynao.m_kernel_utils) get_dims() (pynao.m_openmx_mat.openmx_mat_c method) get_dp_vertex_array() (pynao.prod_basis.prod_basis method) get_dp_vertex_doubly_sparse() (pynao.prod_basis.prod_basis method) get_dp_vertex_doubly_sparse_loops() (pynao.prod_basis.prod_basis method) get_dp_vertex_nnz() (pynao.prod_basis.prod_basis method) get_dp_vertex_sparse() (pynao.prod_basis.prod_basis method) get_dp_vertex_sparse2() (pynao.prod_basis.prod_basis method) get_dp_vertex_sparse_loops() (pynao.prod_basis.prod_basis method) get_eels_spectrum() (pynao.tddft_iter.tddft_iter method) get_energy_levels_FHL() (in module pynao.m_report) get_fft_freq() (in module pynao.m_fft) get_fock() (pynao.scf.scf method) get_gaunt() (pynao.m_gaunt.gaunt_c method) get_h0_vh_x_expval() (pynao.gw.gw method) get_hamiltonian() (pynao.mf.mf method) get_hcore() (pynao.scf.scf method) get_index_lm() (in module pynao.m_comp_vext_tem_numba) get_init_guess() (pynao.mf.mf method) (pynao.nao.nao method) get_j() (pynao.scf.scf method) get_jk() (pynao.scf.scf method) get_k() (pynao.scf.scf method) get_local_vertex() (pynao.m_local_vertex.local_vertex_c method) get_mesh_center() (pynao.mesh_affine_equ.mesh_affine_equ method) get_nelec_occ() (in module pynao.nao)

get_nprod() (pynao.prod_basis.prod_basis method) get_occupations() (pynao.mf.mf method) get_orb2j() (in module pynao.nao) (pynao.nao.nao method) get_orb2m() (in module pynao.nao) (pynao.nao.nao method) get_ovlp() (pynao.scf.scf method) get_pseudo() (in module pynao.m_siesta_utils) get_siesta_command() (in module pynao.m_siesta_utils) get_snmw2sf() (pynao.gw.gw method) get_snmw2sf_iter() (pynao.gw_iter.gw_iter method) get_sp_mu2s() (in module pynao.m_get_sp_mu2s) get_spatial_density() (pynao.m_comp_spatial_distributions.spatial_distribution method) get_spatial_density_numba() (in module pynao.m_comp_spatial_numba) get_spatial_density_numba_parallel() (in module pynao.m_comp_spatial_numba) get_str_fin() (in module pynao.m_valence) get_symbols() (pynao.nao.nao method) get_tem_potential_numba() (in module pynao.m_comp_vext_tem_numba) get_time_range() (in module pynao.tddft_tem) get_veff() (pynao.scf.scf method) get_vertex_pov() (pynao.mf.mf method) get_vkb() (pynao.nao.nao method) get_VXC_kernel() (in module pynao.m_kernel_utils) get_wmin_wmax_tmax_ia_def() (pynao.gw.gw method) getDevice() (pynao.m_tddft_iter_gpu.tddft_iter_gpu_c method) getNodeText() (in module pynao.m_siesta_ion_xml) gpaw_hsx_c (class in pynao.m_gpaw_hsx) gpaw_wfsx_c (class in pynao.m_gpaw_wfsx) GREEN (pynao.m_color.color attribute) gw (class in pynao.gw) gw_applykernel() (pynao.gw_iter.gw_iter method) gw_chi0_mv() (in module pynao.m_gw_chi0_noxv) gw_chi0_mv_gpu() (in module pynao.m_gw_chi0_noxv) gw_comp_veff() (pynao.gw_iter.gw_iter method) gw_corr_int() (pynao.gw.gw method) gw_corr_int_iter() (pynao.gw_iter.gw_iter method) gw_corr_res() (pynao.gw.gw method) gw_corr_res_iter() (pynao.gw_iter.gw_iter method) gw_iter (class in pynao.gw_iter) gw_vext2veffmatvec() (pynao.gw_iter.gw_iter method) gw_vext2veffmatvec2() (pynao.gw_iter.gw_iter method) gw_xvx() (pynao.gw_iter.gw_iter method) gw_xvx_ac() (in module pynao.m_gw_xvx) gw_xvx_ac_blas() (in module pynao.m_gw_xvx) gw_xvx_ac_simple() (in module pynao.m_gw_xvx) gw_xvx_ac_sparse() (in module pynao.m_gw_xvx) gw_xvx_dp() (in module pynao.m_gw_xvx) gw_xvx_dp_ndcoo() (in module pynao.m_gw_xvx) gw_xvx_dp_sparse() (in module pynao.m_gw_xvx) gw_xvx_sparse_dp() (in module pynao.m_gw_xvx_dp_sparse)

H

hartree_pot() (pynao.prod_log.prod_log method)

HEADER (pynao.m_color.color attribute)

I

iFT1() (in module pynao.m_fft) iFT2() (in module pynao.m_fft) iFT3() (in module pynao.m_fft) ij2pack_l() (in module pynao.m_pack2den) ij2pack_u() (in module pynao.m_pack2den) init_ao_log_gpaw() (pynao.ao_log.ao_log method) init_ao_log_gto() (pynao.ao_log.ao_log method) init_ao_log_ion() (pynao.ao_log.ao_log method) init_c2s_domiprod() (pynao.prod_basis.prod_basis method) init_dens_libnao() (in module pynao.m_init_dens_libnao) init_dm_libnao() (in module pynao.m_init_dm_libnao) (in module pynao.m_init_sab2dm_libnao) init_fireball() (pynao.nao.nao method) init_gpaw() (pynao.nao.nao method) init_gto() (pynao.nao.nao method) init_guess_by_minao() (pynao.nao.nao method) init_inp_param_prod_log_dp() (pynao.prod_basis.prod_basis method) init_label() (pynao.nao.nao method) init_libnao() (pynao.mf.mf method) init_libnao_orbs() (pynao.nao.nao method) init_log_mesh() (pynao.log_mesh.log_mesh method) init_log_mesh_gpaw() (pynao.log_mesh.log_mesh method) init_log_mesh_gto() (pynao.log_mesh.log_mesh method)

init_log_mesh_ion() (pynao.log_mesh.log_mesh method) init_mo_coeff_fireball() (pynao.mf.mf method) init_mo_coeff_label() (pynao.nao.nao method) init_mo_from_pyscf() (pynao.mf.mf method) init_one_set() (pynao.m_ao_matelem.ao_matelem_c method) init_openmx() (pynao.nao.nao method) init_prod_basis_pp() (pynao.prod_basis.prod_basis method) init_prod_basis_pp_batch() (pynao.prod_basis.prod_basis method) init_prod_log_df() (pynao.prod_log.prod_log method) init_prod_log_dp() (pynao.prod_log.prod_log method) init_two_sets() (pynao.m_ao_matelem.ao_matelem_c method) init_wfsx_fname() (pynao.nao.nao method) init_xyz_list() (pynao.nao.nao method) initialize_chi0_matvec_GPU() (pynao.chi0_matvec.chi0_matvec method) install_siesta() (in module pynao.m_siesta_utils) inter_rf() (pynao.qchem_inter_rf.qchem_inter_rf method) interp_csr() (pynao.m_log_interp.log_interp_c method) interp_rcut() (pynao.m_log_interp.log_interp_c method) interp_v() (pynao.m_log_interp.log_interp_c method) interp_vv() (pynao.m_log_interp.log_interp_c method) intor_symmetric() (pynao.nao.nao method) ion_log_c (class in pynao.m_ion_log) is_overlapping() (in module pynao.m_ls_part_centers) is_power2() (in module pynao.m_tools)

K

kchi0_mv() (pynao.tddft_iter_2ord.tddft_iter_2ord method) kernel_gw() (pynao.gw.gw method) kernel_gw_iter() (pynao.gw_iter.gw_iter method) kernel_initialization() (in module pynao.m_kernel_utils)

kernel_qchem_inter_rf() (pynao.qchem_inter_rf.qchem_inter_rf method) kernel_qchem_inter_rf_pos_neg() (pynao.qchem_inter_rf.qchem_inter_rf method) kernel_scf() (pynao.scf.scf method) kmat_den() (in module pynao.m_kmat_den)

L

lambda_check_coulomb() (pynao.prod_log.prod_log method) lambda_check_overlap() (pynao.prod_log.prod_log method) laplace_am() (in module pynao.m_laplace_am) laplace_coo() (pynao.nao.nao method) leggauss_ab() (in module pynao.m_gauleg) limag_limag() (in module pynao.m_lorentzian) llc_imag() (in module pynao.m_lorentzian) llc_real() (in module pynao.m_lorentzian) load_kernel_pack() (in module pynao.m_kernel_utils) load_prod_log_dp() (pynao.prod_log.prod_log method) local_vertex_c (class in pynao.m_local_vertex) log_interp() (in module pynao.m_log_interp)

log_interp_c (class in pynao.m_log_interp) log_mesh (class in pynao.log_mesh) lorentzian() (in module pynao.m_lorentzian) lreal_lreal() (in module pynao.m_lorentzian) ls_contributing() (in module pynao.m_ls_contributing) (pynao.prod_basis.prod_basis method) ls_contributing_numba() (in module pynao.m_numba_utils) ls_part_centers() (in module pynao.m_ls_part_centers) lsoa_dos() (in module pynao.m_dos_pdos_ldos) (pynao.mf.mf method) lsofcsr() (in module pynao.lsofcsr) lsofcsr_c (class in pynao.lsofcsr) lsofs_inside_contour() (pynao.gw.gw method)

M

make_mo_g0w0() (pynao.gw.gw method) make_mo_g0w0_iter() (pynao.gw_iter.gw_iter method) make_rdm1() (pynao.nao.nao method) mat_mul_numba() (in module pynao.m_div_eigenenergy_numba) matelem_int3d_coo() (pynao.nao.nao method) matelem_int3d_coo_ref() (pynao.nao.nao method) mesh_affine_equ (class in pynao.mesh_affine_equ) mf (class in pynao.mf) module pynao pynao.ao_log pynao.bse_iter pynao.chi0_matvec pynao.coords2sort_order pynao.gw pynao.gw_iter pynao.log_mesh pynao.lsofcsr pynao.m_ao_eval pynao.m_ao_eval_libnao pynao.m_ao_log_hartree pynao.m_ao_matelem pynao.m_aos_libnao pynao.m_c2r pynao.m_chi0_noxv pynao.m_color pynao.m_comp_coulomb_den pynao.m_comp_coulomb_pack pynao.m_comp_dm pynao.m_comp_spatial_distributions pynao.m_comp_spatial_numba pynao.m_comp_vext_tem pynao.m_comp_vext_tem_numba pynao.m_conv_ac_dp pynao.m_conv_yzx2xyz pynao.m_coulomb_am pynao.m_csphar pynao.m_csphar_talman_libnao pynao.m_dens_elec_vec pynao.m_dens_libnao pynao.m_density_cart pynao.m_dipole_coo pynao.m_dipole_ni pynao.m_div_eigenenergy_numba pynao.m_dm pynao.m_dos_pdos_eigenvalues pynao.m_dos_pdos_ldos pynao.m_eri2c pynao.m_eri3c pynao.m_exc pynao.m_fact pynao.m_fermi_dirac pynao.m_fermi_energy pynao.m_fft pynao.m_fireball_get_cdcoeffs_dat pynao.m_fireball_get_eigen_dat pynao.m_fireball_get_HS_dat pynao.m_fireball_hsx pynao.m_fireball_import pynao.m_g297 pynao.m_gauleg pynao.m_gaunt pynao.m_get_atom2bas_s pynao.m_get_sp_mu2s pynao.m_gpaw_hsx pynao.m_gpaw_wfsx pynao.m_gw_chi0_noxv pynao.m_gw_xvx pynao.m_gw_xvx_dp_sparse pynao.m_init_dens_libnao pynao.m_init_dm_libnao pynao.m_init_sab2dm_libnao pynao.m_ion_log pynao.m_kernel_utils pynao.m_kmat_den pynao.m_laplace_am pynao.m_libnao pynao.m_local_vertex pynao.m_log_interp pynao.m_lorentzian pynao.m_ls_contributing pynao.m_ls_part_centers pynao.m_next235 pynao.m_numba_utils pynao.m_openmx_import_scfout pynao.m_openmx_mat pynao.m_overlap_am pynao.m_overlap_coo pynao.m_overlap_lil pynao.m_overlap_ni pynao.m_pack2den pynao.m_pb_ae pynao.m_phonons pynao.m_polariz_inter_ave pynao.m_prod_biloc pynao.m_prod_talman pynao.m_report pynao.m_restart pynao.m_rf0_den pynao.m_rf_den pynao.m_rf_den_pyscf pynao.m_rsphar pynao.m_rsphar_libnao pynao.m_rsphar_vec pynao.m_sbt pynao.m_sf2f_rf pynao.m_siesta2blanko_csr pynao.m_siesta2blanko_denvec pynao.m_siesta_hsx pynao.m_siesta_hsx_bloch_mat pynao.m_siesta_ion pynao.m_siesta_ion_add_sp2 pynao.m_siesta_ion_xml pynao.m_siesta_units pynao.m_siesta_utils pynao.m_siesta_wfsx pynao.m_siesta_xml pynao.m_siesta_xml_print pynao.m_simulation pynao.m_sparsetools pynao.m_spline_diff2 pynao.m_spline_interp pynao.m_sv_chain_data pynao.m_sv_diag pynao.m_sv_get_denmat pynao.m_system_vars_dos pynao.m_system_vars_gpaw pynao.m_tddft_iter_gpu pynao.m_thrj pynao.m_tools pynao.m_valence pynao.m_vertex_loop pynao.m_vhartree_coo pynao.m_vhartree_pbc pynao.m_vnucele_coo pynao.m_vnucele_coo_subtract pynao.m_vxc_pack pynao.m_x_zip pynao.m_xc_scalar_ni pynao.m_xjl pynao.m_xjl_numba pynao.mesh_affine_equ pynao.mf pynao.nao pynao.ndcoo pynao.prod_basis pynao.prod_log pynao.qchem_inter_rf pynao.scf pynao.scf_dos pynao.tddft_iter pynao.tddft_iter_2ord pynao.tddft_iter_x_zip pynao.tddft_tem

mol_cas() (in module pynao.m_g297) mol_name() (in module pynao.m_g297) molgw_input() (in module pynao.m_g297)

N

n_core() (in module pynao.m_valence) n_core_vale() (in module pynao.m_valence) n_valence() (in module pynao.m_valence) nao (class in pynao.nao) nao_nr() (pynao.nao.nao method)

ndcoo (class in pynao.ndcoo) nelec (pynao.m_gpaw_hsx.gpaw_hsx_c attribute) nelectron (pynao.nao.nao property) next235() (in module pynao.m_next235) nonin_osc_strength() (pynao.mf.mf method) normal2cartesian() (in module pynao.m_phonons)

O

omask2wgts_loops() (in module pynao.m_dos_pdos_ldos) openmx_import_scfout() (in module pynao.m_openmx_import_scfout) openmx_mat_c (class in pynao.m_openmx_mat) os (pynao.m_color.color attribute) overlap() (in module pynao.m_lorentzian) overlap_am() (in module pynao.m_overlap_am) (pynao.m_ao_matelem.ao_matelem_c method) overlap_check() (in module pynao.nao) (in module pynao.prod_log) (pynao.nao.nao method) (pynao.prod_basis.prod_basis method) (pynao.prod_log.prod_log method)

overlap_coo() (in module pynao.m_overlap_coo) (pynao.nao.nao method) overlap_imag() (in module pynao.m_lorentzian) overlap_lil() (in module pynao.m_overlap_lil) (pynao.nao.nao method) overlap_ni() (in module pynao.m_overlap_ni) (pynao.m_ao_matelem.ao_matelem_c method) overlap_real() (in module pynao.m_lorentzian)

P

pack2den_l() (in module pynao.m_pack2den) pack2den_u() (in module pynao.m_pack2den) pb_ae() (in module pynao.m_pb_ae) pdos() (in module pynao.m_dos_pdos_ldos) (pynao.mf.mf method) plot() (in module pynao.m_dos_pdos_eigenvalues) plot_contour() (pynao.mf.mf method) polariz_dckcd() (pynao.tddft_iter_2ord.tddft_iter_2ord method) polariz_freq_osc_strength() (in module pynao.m_polariz_inter_ave) polariz_inter_ave() (in module pynao.m_polariz_inter_ave) (pynao.tddft_iter.tddft_iter method) polariz_inter_xx() (in module pynao.m_polariz_inter_ave) polariz_nonin_ave() (in module pynao.m_polariz_inter_ave) polariz_nonin_ave_matelem() (pynao.mf.mf method) polariz_upkc() (pynao.tddft_iter_2ord.tddft_iter_2ord method) pos_latex() (in module pynao.m_g297) pos_pyscf() (in module pynao.m_g297) prdred() (pynao.m_prod_talman.prod_talman_c method) prdred_further() (pynao.m_prod_talman.prod_talman_c method) prdred_further_scalar() (pynao.m_prod_talman.prod_talman_c method) prdred_libnao() (pynao.m_prod_talman.prod_talman_c method) prdred_terms() (pynao.m_prod_talman.prod_talman_c method) precond_lgmres() (pynao.gw_iter.gw_iter method) preconditioning() (pynao.tddft_iter.tddft_iter method) prod_basis (class in pynao.prod_basis) prod_biloc_c (class in pynao.m_prod_biloc) prod_log (class in pynao.prod_log) prod_talman_c (class in pynao.m_prod_talman) profile() (in module pynao.gw_iter) pynao module pynao.ao_log module pynao.bse_iter module pynao.chi0_matvec module pynao.coords2sort_order module pynao.gw module pynao.gw_iter module pynao.log_mesh module pynao.lsofcsr module pynao.m_ao_eval module pynao.m_ao_eval_libnao module pynao.m_ao_log_hartree module pynao.m_ao_matelem module pynao.m_aos_libnao module pynao.m_c2r module pynao.m_chi0_noxv module pynao.m_color module pynao.m_comp_coulomb_den module pynao.m_comp_coulomb_pack module pynao.m_comp_dm module pynao.m_comp_spatial_distributions module pynao.m_comp_spatial_numba module pynao.m_comp_vext_tem module pynao.m_comp_vext_tem_numba module pynao.m_conv_ac_dp module pynao.m_conv_yzx2xyz module pynao.m_coulomb_am module pynao.m_csphar module pynao.m_csphar_talman_libnao module pynao.m_dens_elec_vec module pynao.m_dens_libnao module pynao.m_density_cart module pynao.m_dipole_coo module pynao.m_dipole_ni module pynao.m_div_eigenenergy_numba module pynao.m_dm module pynao.m_dos_pdos_eigenvalues module pynao.m_dos_pdos_ldos module pynao.m_eri2c module pynao.m_eri3c module pynao.m_exc module pynao.m_fact module pynao.m_fermi_dirac module pynao.m_fermi_energy module pynao.m_fft module pynao.m_fireball_get_cdcoeffs_dat module pynao.m_fireball_get_eigen_dat module pynao.m_fireball_get_HS_dat module pynao.m_fireball_hsx module pynao.m_fireball_import module pynao.m_g297 module pynao.m_gauleg module pynao.m_gaunt module pynao.m_get_atom2bas_s module pynao.m_get_sp_mu2s module pynao.m_gpaw_hsx module pynao.m_gpaw_wfsx module pynao.m_gw_chi0_noxv module pynao.m_gw_xvx module pynao.m_gw_xvx_dp_sparse module pynao.m_init_dens_libnao module pynao.m_init_dm_libnao module pynao.m_init_sab2dm_libnao module pynao.m_ion_log module pynao.m_kernel_utils module pynao.m_kmat_den module

pynao.m_laplace_am module pynao.m_libnao module pynao.m_local_vertex module pynao.m_log_interp module pynao.m_lorentzian module pynao.m_ls_contributing module pynao.m_ls_part_centers module pynao.m_next235 module pynao.m_numba_utils module pynao.m_openmx_import_scfout module pynao.m_openmx_mat module pynao.m_overlap_am module pynao.m_overlap_coo module pynao.m_overlap_lil module pynao.m_overlap_ni module pynao.m_pack2den module pynao.m_pb_ae module pynao.m_phonons module pynao.m_polariz_inter_ave module pynao.m_prod_biloc module pynao.m_prod_talman module pynao.m_report module pynao.m_restart module pynao.m_rf0_den module pynao.m_rf_den module pynao.m_rf_den_pyscf module pynao.m_rsphar module pynao.m_rsphar_libnao module pynao.m_rsphar_vec module pynao.m_sbt module pynao.m_sf2f_rf module pynao.m_siesta2blanko_csr module pynao.m_siesta2blanko_denvec module pynao.m_siesta_hsx module pynao.m_siesta_hsx_bloch_mat module pynao.m_siesta_ion module pynao.m_siesta_ion_add_sp2 module pynao.m_siesta_ion_xml module pynao.m_siesta_units module pynao.m_siesta_utils module pynao.m_siesta_wfsx module pynao.m_siesta_xml module pynao.m_siesta_xml_print module pynao.m_simulation module pynao.m_sparsetools module pynao.m_spline_diff2 module pynao.m_spline_interp module pynao.m_sv_chain_data module pynao.m_sv_diag module pynao.m_sv_get_denmat module pynao.m_system_vars_dos module pynao.m_system_vars_gpaw module pynao.m_tddft_iter_gpu module pynao.m_thrj module pynao.m_tools module pynao.m_valence module pynao.m_vertex_loop module pynao.m_vhartree_coo module pynao.m_vhartree_pbc module pynao.m_vnucele_coo module pynao.m_vnucele_coo_subtract module pynao.m_vxc_pack module pynao.m_x_zip module pynao.m_xc_scalar_ni module pynao.m_xjl module pynao.m_xjl_numba module pynao.mesh_affine_equ module pynao.mf module pynao.nao module pynao.ndcoo module pynao.prod_basis module pynao.prod_log module pynao.qchem_inter_rf module pynao.scf module pynao.scf_dos module pynao.tddft_iter module pynao.tddft_iter_2ord module pynao.tddft_iter_x_zip module pynao.tddft_tem module pyscf_input() (in module pynao.m_g297)

Q

qchem_inter_rf (class in pynao.qchem_inter_rf)

R

read_qp_molgw() (in module pynao.m_dos_pdos_eigenvalues) read_rst_h5py() (in module pynao.m_restart) read_rst_yaml() (in module pynao.m_restart) read_vibra_vectors() (in module pynao.m_phonons) read_wfsx() (pynao.mf.mf method) read_xv() (in module pynao.m_phonons) read_xyz() (in module pynao.coords2sort_order) (in module pynao.m_phonons) (in module pynao.m_tools) RED (pynao.m_color.color attribute) report() (pynao.gw.gw method) report_ex() (pynao.gw.gw method) report_gw() (in module pynao.m_report) report_gw_t() (in module pynao.m_report) report_mf() (pynao.gw.gw method) report_mfx() (in module pynao.m_report) report_mocc() (in module pynao.m_report) report_t() (pynao.gw.gw method) reshape_COO() (pynao.prod_basis.prod_basis method) rf() (pynao.gw.gw method) rf0() (pynao.gw.gw method) rf0_cmplx_ref() (in module pynao.m_rf0_den) (pynao.gw.gw method)

rf0_cmplx_ref_blk() (in module pynao.m_rf0_den) (pynao.gw.gw method) rf0_cmplx_vertex_ac() (in module pynao.m_rf0_den) (pynao.gw.gw method) rf0_cmplx_vertex_dp() (in module pynao.m_rf0_den) (pynao.gw.gw method) rf0_den() (in module pynao.m_rf0_den) rf0_den_einsum() (in module pynao.m_rf0_den) rf0_den_numba() (in module pynao.m_rf0_den) rf_den() (in module pynao.m_rf_den) rf_den_pyscf() (in module pynao.m_rf_den_pyscf) rf_den_via_rf0() (in module pynao.m_rf_den) rf_pyscf() (pynao.gw.gw method) rsphar() (in module pynao.m_rsphar) (in module pynao.m_rsphar_libnao) rsphar_exp_vec() (in module pynao.m_rsphar_libnao) rsphar_vec() (in module pynao.m_rsphar_libnao) (in module pynao.m_rsphar_vec) rtp2xyz() (in module pynao.m_tools) run_blasDGEMM() (in module pynao.m_rf0_den) run_blasZGEMM() (in module pynao.m_rf0_den) runbash() (in module pynao.m_siesta_utils)

S

sbt() (pynao.m_sbt.sbt_c method) sbt_c (class in pynao.m_sbt) scf (class in pynao.scf) scf_dos() (in module pynao.scf_dos) seff() (pynao.bse_iter.bse_iter method) set_prod_biloc() (in module pynao.m_prod_biloc) setDevice() (pynao.m_tddft_iter_gpu.tddft_iter_gpu_c method) sext2seff_matvec() (pynao.bse_iter.bse_iter method) sf2f_rf() (in module pynao.m_sf2f_rf) si_c() (pynao.gw.gw method) si_c_check() (pynao.gw_iter.gw_iter method) si_c_iter() (pynao.gw_iter.gw_iter method) si_c_via_diagrpa() (pynao.gw.gw method) si_correlation() (in module pynao.m_rf0_den) si_correlation_numba() (in module pynao.m_rf0_den) siesta_hsx_bloch_mat() (in module pynao.m_siesta_hsx_bloch_mat) siesta_hsx_bloch_mat_py() (in module pynao.m_siesta_hsx_bloch_mat) siesta_hsx_c (class in pynao.m_siesta_hsx) siesta_hsx_read() (in module pynao.m_siesta_hsx) siesta_ion_c (class in pynao.m_siesta_ion) siesta_ion_interp() (pynao.ao_log.ao_log method) siesta_ion_xml() (in module pynao.m_siesta_ion_xml) siesta_wfsx_book_read_py() (in module pynao.m_siesta_wfsx) siesta_wfsx_c (class in pynao.m_siesta_wfsx) siesta_wfsx_dread() (in module pynao.m_siesta_wfsx)

siesta_wfsx_sread() (in module pynao.m_siesta_wfsx) siesta_xml() (in module pynao.m_siesta_xml) siesta_xml_print() (in module pynao.m_siesta_xml_print) sigma_xc() (in module pynao.m_report) simulation_c (class in pynao.m_simulation) size2dim() (in module pynao.m_pack2den) sm0_sum() (in module pynao.m_kmat_den) solve_umkckc() (pynao.tddft_iter_2ord.tddft_iter_2ord method) spatial_distribution (class in pynao.m_comp_spatial_distributions) spin_square() (pynao.gw.gw method) (pynao.mf.mf method) spline_diff2() (in module pynao.m_spline_diff2) spline_interp() (in module pynao.m_spline_interp) spmat_denmat() (in module pynao.m_sparsetools) str2float() (in module pynao.m_siesta_ion_xml) str2int() (in module pynao.m_siesta_ion_xml) sv_chain_data() (in module pynao.m_sv_chain_data) sv_diag() (in module pynao.m_sv_diag) sv_get_denmat() (in module pynao.m_sv_get_denmat) system_vars_ados() (in module pynao.m_system_vars_dos) (in module pynao.scf_dos) system_vars_dos() (in module pynao.m_system_vars_dos) system_vars_gpaw() (in module pynao.m_system_vars_gpaw) system_vars_pdos() (in module pynao.m_system_vars_dos) SystemNotCentered

T

T (pynao.m_color.color attribute) talman2world() (in module pynao.m_csphar_talman_libnao) tddft_iter (class in pynao.tddft_iter) tddft_iter_2ord (class in pynao.tddft_iter_2ord) tddft_iter_gpu_c (class in pynao.m_tddft_iter_gpu) tddft_iter_x_zip (class in pynao.tddft_iter_x_zip) thrj() (in module pynao.m_thrj)

thrj_nobuf() (in module pynao.m_thrj) toarray() (pynao.lsofcsr.lsofcsr_c method) tocoo_a_pb() (pynao.ndcoo.ndcoo method) tocoo_b_pa() (pynao.ndcoo.ndcoo method) tocoo_p_ab() (pynao.ndcoo.ndcoo method) tocoo_pa_b() (pynao.ndcoo.ndcoo method) transformData2newCoordinate() (in module pynao.m_tools)

U

ucell_mom() (pynao.nao.nao method)

umkckc_mv() (pynao.tddft_iter_2ord.tddft_iter_2ord method) upkc_mv() (pynao.tddft_iter_2ord.tddft_iter_2ord method)

V

vertex_loop_c (class in pynao.m_vertex_loop) vext2veff_matvec() (pynao.tddft_iter.tddft_iter method) vext2veff_matvec2() (pynao.tddft_iter.tddft_iter method) vhartree_coo() (in module pynao.m_vhartree_coo) (pynao.scf.scf method) vhartree_den() (pynao.scf.scf method) vhartree_pbc() (in module pynao.m_vhartree_pbc) (pynao.mf.mf method) vhartree_pbc_coo() (pynao.mf.mf method) view() (pynao.ao_log.ao_log method)

vna() (pynao.nao.nao method) vna_coo() (pynao.nao.nao method) vnl_coo() (pynao.nao.nao method) vnucele_coo() (in module pynao.m_vnucele_coo) (pynao.nao.nao method) (pynao.scf.scf method) vnucele_coo_coulomb() (pynao.nao.nao method) vnucele_coo_pseudo() (pynao.nao.nao method) vnucele_coo_subtract() (in module pynao.m_vnucele_coo_subtract) vxc_lil() (pynao.mf.mf method) vxc_pack() (in module pynao.m_vxc_pack)

W

WARNING (pynao.m_color.color attribute) write() (pynao.mesh_affine_equ.mesh_affine_equ method) write_chi0_mv_timing() (pynao.chi0_matvec.chi0_matvec method) write_data() (pynao.gw.gw method) write_occupation() (in module pynao.chi0_matvec)

write_rst_h5py() (in module pynao.m_restart) write_rst_yaml() (in module pynao.m_restart) write_xyz() (in module pynao.coords2sort_order) (in module pynao.m_phonons) (in module pynao.m_tools)

X

x_zip() (in module pynao.m_x_zip) xc_scalar() (pynao.m_ao_matelem.ao_matelem_c method)

xc_scalar_ni() (in module pynao.m_xc_scalar_ni) xjl() (in module pynao.m_xjl) xyz2rtp() (in module pynao.m_tools)