Crystal Orbital Guided Iteration To atomic-Orbitals - Quantum chemistry from plane wave DFT
Complete API reference for the COGITO package - Crystal Orbital Guided Iteration To atomic-Orbitals.
COGITO is a tool for obtaining quantum chemistry from plane wave DFT calculations, enabling analysis of crystal bonding and electronic structure.
COGITOfunc_for_rad()func_for_rad_fit()func_for_rad_exp()lowdin_orth_vectors()lowdin_orth_vectors_orblap()GS_orth_twoLoworthSets()GS_orth_twoLoworthSets_orblap()GS_combine_states_orblap()complex128funs()normalize_wf()periodic_integral_3d()reciprocal_integral()smooth()extract_line_data()combine_and_save_plots()plot_matrix()