Quantum ESPRESSO Modules#
This is an in-depth look at all of the user-facing classes and functions in Nexus that relate to Quantum ESPRESSO.
The Quantum ESPRESSO utilities are split across 5 modules:
- Quantum ESPRESSO Input
read_strread_intread_floatread_boolwrite_strwrite_intwrite_floatwrite_boolwrite_scalarnoconvarray_from_linesarray_to_stringPwscfInputBaseElementSectionCardcontrolsystemelectronsionscellphononeecheck_new_variablescheck_section_classesatomic_speciesatomic_positionsatomic_forcesk_pointscell_parametersclimbing_imagesconstraintscollective_varsoccupationshubbardPwscfInputgenerate_pwscf_inputgenerate_any_pwscf_inputgenerate_scf_inputsecgenerate_nscf_inputgenerate_relax_inputgenerate_vcrelax_input
- Quantum ESPRESSO
- Quantum ESPRESSO Analyzer
is_numberpwscf_timePwscfAnalyzerQEXMLreadvalread_qexmlreadvalwritevalNamelistNamelistInputPostProcessSimulationgenerate_ppsimPPInputppNamelistPPPlotNamelistPPInputPPgenerate_pp_inputgenerate_ppDosNamelistDosInputDosgenerate_dos_inputgenerate_dosBandsNamelistBandsInputBandsgenerate_bands_inputgenerate_bandsProjwfcNamelistProjwfcInputProjwfcAnalyzerProjwfcgenerate_projwfc_inputgenerate_projwfcCpppInputppNamelistCpppInputCpppgenerate_cppp_inputgenerate_cpppPwexportInputppNamelistPwexportInputPwexportgenerate_pwexport_inputgenerate_pwexportHpNamelistHpInputHpAnalyzerHpgenerate_hp_inputgenerate_hpcls