Python Module Index

e


	e
	`esta`
	`esta.abinitBag`
	`esta.bonds`
	`esta.c`
	`esta.dict_to_xlsx_csv`
	`esta.element`
	`esta.element_data`
	`esta.externalBag`
	`esta.extract_data`
	`esta.fortran`
	`esta.gamessBag`
	`esta.gaussianBag`
	`esta.gaussianBag.input_gaussian`
	`esta.gaussianBag.input_gaussian_TODO`
	`esta.gaussianBag.input_grrm`
	`esta.gaussianBag.input_grrm_advv`
	`esta.gaussianBag.output_gaussian_adv`
	`esta.gaussianBag.output_gaussian_adv0`
	`esta.general`
	`esta.general.aadhaar`
	`esta.general.add_const_to_dict`
	`esta.general.add_vacuum_to_unit_cell`
	`esta.general.affine`
	`esta.general.b`
	`esta.general.bending_nanoribbon`
	`esta.general.boltzmann`
	`esta.general.cartAndSpherical`
	`esta.general.compare_scalar`
	`esta.general.conversion_factors`
	`esta.general.crystal_latticee`
	`esta.general.direction_index2str`
	`esta.general.distance_matrix_PBC`
	`esta.general.distances_ase_esa`
	`esta.general.entropy_data`
	`esta.general.filter_vib_freq`
	`esta.general.from_pos2xyz`
	`esta.general.get_com`
	`esta.general.get_configs`
	`esta.general.get_configs_btw2strs`
	`esta.general.get_labelling_atoms`
	`esta.general.get_moved_atom_n_symb`
	`esta.general.get_range_from_intervals`
	`esta.general.get_rotation_matrix`
	`esta.general.integration1D_over_a_cutoff`
	`esta.general.list_grouped_and_unique`
	`esta.general.manipulate`
	`esta.general.metric_tensor`
	`esta.general.min_trans_rot`
	`esta.general.niggli_reduce`
	`esta.general.operation`
	`esta.general.peak_position_and_average_1D`
	`esta.general.pseudo_info`
	`esta.general.rate_const_IS0_TS1`
	`esta.general.read_force_constant`
	`esta.general.read_jmol`
	`esta.general.read_kappa`
	`esta.general.read_xyz`
	`esta.general.reciprocal_lattice`
	`esta.general.rename`
	`esta.general.reverse_array`
	`esta.general.shift`
	`esta.general.shift0`
	`esta.general.shift_poscar`
	`esta.general.sum_dictionaries`
	`esta.general.symbol_from_atm_number`
	`esta.general.thermo`
	`esta.general.thermo2`
	`esta.general.unique_array`
	`esta.general.use_pbc_ASE`
	`esta.general.xsf2cube`
	`esta.general.xyz`
	`esta.general.xyz_grouped`
	`esta.general.xyz_images`
	`esta.grrmBag`
	`esta.grrmBag.a`
	`esta.grrmBag.com2xyz`
	`esta.grrmBag.get_IRC_path`
	`esta.grrmBag.get_LUP`
	`esta.grrmBag.get_LUP_profile_advv`
	`esta.grrmBag.get_LUPINP`
	`esta.grrmBag.get_nTS_nEQ_nPT`
	`esta.grrmBag.input_grrm`
	`esta.grrmBag.input_grrm_advv`
	`esta.grrmBag.LUPINP`
	`esta.grrmBag.output_grrm`
	`esta.grrmBag.output_grrm_init`
	`esta.grrmBag.output_grrm_ITR_adv`
	`esta.grrmBag.output_grrm_ITR_adv1`
	`esta.grrmBag.output_grrm_ITR_adv2`
	`esta.grrmBag.output_grrm_ITR_adv3`
	`esta.grrmBag.output_grrm_ITR_adv4`
	`esta.grrmBag.output_grrm_ITR_adv5`
	`esta.grrmBag.output_grrm_PT`
	`esta.grrmBag.output_grrm_RxnMap6`
	`esta.grrmBag.output_grrm_TS`
	`esta.grrmBag.plot_strs_energy`
	`esta.grrmBag.search_structure2`
	`esta.grrmBag.search_structure2_mod`
	`esta.grrmBag.search_structure3`
	`esta.grrmBag.to_location`
	`esta.grrmBag.to_location_adv`
	`esta.grrmBag.write_xyz`
	`esta.grrmBag.x`
	`esta.interval2Range`
	`esta.kspace`
	`esta.kspace.kgrid`
	`esta.log`
	`esta.measure`
	`esta.measure.atomic_units`
	`esta.measure.conversion_factors`
	`esta.mlBag`
	`esta.orcaBag`
	`esta.phonon`
	`esta.phonon.atm_displacements`
	`esta.phonon.atm_displacements_selective`
	`esta.phonon.atm_displacements_selective_general_disp`
	`esta.phonon.fc_and_freq_selected_atoms`
	`esta.phonon.force_constant_and_frequencies_selective_subspace_`
	`esta.phonon.forces`
	`esta.phonon.forces_selective`
	`esta.phonon.x_error_force_constant_and_frequencies_selective_subspace`
	`esta.phonon.yaml_read_band`
	`esta.phononBag`
	`esta.phononBag.intensity`
	`esta.phononBag.ir_intensity`
	`esta.phononBag.phonopy`
	`esta.phononBag.phonopy.eigen_vector`
	`esta.phononBag.phonopy.eigenvector`
	`esta.phononBag.phonopy.get_phonon_disp_with_phdos`
	`esta.phononBag.phonopy.phonon_dispersion`
	`esta.phononBag.phonopy.projected_phonon_dos`
	`esta.phononBag.phonopy.read_force_constant`
	`esta.phononBag.read_force_constant`
	`esta.plot`
	`esta.plot.atomic_distance_density_class2`
	`esta.plot.broken_axis_plot__most_done_only_axis_allignmnet_left`
	`esta.plot.free_energy_2`
	`esta.plot.multiplot`
	`esta.plot.plot2D`
	`esta.plot.plot_2Ddata_NEB`
	`esta.plot.plot_2Ddata_NEB_adv`
	`esta.plot.plot_free_energy_vs_reaction_coordinate_adv`
	`esta.plot.plot_pdos_Natoms_contribution_adv_both_spin_possible`
	`esta.plot.plot_pdos_with_atoms_contribution_2plots_qe`
	`esta.plot.plot_xanes_`
	`esta.plot.plotxy`
	`esta.plot.plotxy0`
	`esta.plot.plotxy1`
	`esta.plot.plotxy_adv`
	`esta.plot.plotxy_advv`
	`esta.plot.polar_plot`
	`esta.plot.tex_demo`
	`esta.pointGroup`
	`esta.qeBag`
	`esta.qeBag.23`
	`esta.qeBag.bands_kpts_band_gap`
	`esta.qeBag.gen_qeinput`
	`esta.qeBag.gen_qeinput2`
	`esta.qeBag.gen_qeinput_adv`
	`esta.qeBag.get_bands_kpts_band_gap_adv3`
	`esta.qeBag.get_output_qe`
	`esta.qeBag.get_xyz_from_qe_rlxout`
	`esta.qeBag.neb_qe`
	`esta.qeBag.neb_qe1`
	`esta.qeBag.parse_pseudo`
	`esta.qeBag.pspot_core_states`
	`esta.qeBag.rate_const_adv`
	`esta.qeBag.read_dynmat_adv`
	`esta.qeBag.read_write`
	`esta.qeBag.read_write0`
	`esta.qeBag.sum_pdos_atom`
	`esta.qeBag.xbands_kpts_band_gap`
	`esta.qeBag.xml_qe`
	`esta.qeBag.zpe`
	`esta.siestaBag`
	`esta.spaceGroup`
	`esta.spaceGroup.read_cif`
	`esta.spaceGroup.transform`
	`esta.spaceGroup.transform_adv`
	`esta.surfReact`
	`esta.surfReact.conformer`
	`esta.to_format`
	`esta.to_yaml`
	`esta.transitionState`
	`esta.transitionState.associated_legendre`
	`esta.transitionState.neb`
	`esta.transitionState.optimizer`
	`esta.transitionState.potential_2D`
	`esta.turbomoleBag`
	`esta.vaspBag`
	`esta.vaspBag.add_vacuum_to_unit_cell`
	`esta.vaspBag.band_gap`
	`esta.vaspBag.inout`
	`esta.vaspBag.inout.crystal_lattice`
	`esta.vaspBag.inout.diameter_or_area_nanowire`
	`esta.vaspBag.inout.get_labelling_atoms`
	`esta.vaspBag.inout.lattice`
	`esta.vaspBag.inout.old_reciprocal_lattice`
	`esta.vaspBag.inout.read_eigenval`
	`esta.vaspBag.inout.read_eigenval_file`
	`esta.vaspBag.inout.read_outcar`
	`esta.vaspBag.inout.read_outcar_file`
	`esta.vaspBag.inout.read_poscar`
	`esta.vaspBag.inout.reciprocal_lattice`
	`esta.vaspBag.inout.xml_vasp`
	`esta.vaspBag.inout.xml_vasp_ASE`
	`esta.vaspBag.inout.xml_vasp_hse`
	`esta.vaspBag.postproc`
	`esta.vaspBag.postproc.band_gap`
	`esta.vaspBag.postproc.planarAverage`
	`esta.vaspBag.postproc.planarAverage.grid_data_reading_`
	`esta.vaspBag.postproc.planarAverage.input_data`
	`esta.vaspBag.postproc.planarAverage.planar_average_`
	`esta.xtbBag`