scf

libra_py.scf.print_orbitals(ham, syst, orbs, prefix='', grid=[40, 40, 40])

This function will print out the wavefunctions of the converged SCF calculations

ham - the listHamiltonian object containing the basis and MO info syst - chemical system object, containing the coordinates info obrs - a list of orbitals to be processes (list of integers) prefix - a prefix of the filenames where the wavefunctions be printed grid - 3 integers defining the coarsening level of the cube file

libra_py.scf.print_pdos(ham, syst, projections, prefix='pdos', emin=- 35.0, emax=35.0, de=0.1, outfile='pdos.txt')

ham - listHamiltonian object that contains info about atom2ao mapping, AO basis, and MOs syst - contains the atomic coordinates projections - which types of DOS projections to compute. Format like in [[“tot”,range(0,syst.Number_of_atoms)]] prefix - the directory name (to be created if not present) where all the files will go

libra_py.scf.spectrum(ham, T_file='T_mo.dat', spec_file='spectrum.txt')

ham - is a listHamiltonian object, that contains basis and converged MO info T_file - the name of the file to store the transition dipole moment spec_file - the name of the file to store the energy - oscillator strength pairs (sorted)

Compute the electronic absorption spectrum, based on the transition dipole moments