http://sstweb.ee.ous.ac.jp/ 2026-04-15T00:21:23+00:00 http://sstweb.ee.ous.ac.jp/ http://sstweb.ee.ous.ac.jp/lib/exe/fetch.php?media=wiki:logo.png text/html 2022-08-23T04:34:32+00:00 Anonymous (anonymous@undisclosed.example.com) http://sstweb.ee.ous.ac.jp/doku.php?id=ase:jacapo:cond&rev=1661229272&do=diff Class methods for calculation condition Charge mixing method get_charge_mixing(self) set_charge_mixing(self, method='Pulay', mixinghistory=10, mixingcoeff=0.1, precondition='No', updatecharge='Yes') get_charge_mixing return charge mixing parameters$A$$G^1$$q_0$$q_0$$q$$q_0$ text/html 2022-08-23T04:34:32+00:00 Anonymous (anonymous@undisclosed.example.com) http://sstweb.ee.ous.ac.jp/doku.php?id=ase:jacapo:jcl&rev=1661229272&do=diff Class methods for JOB control calculate calculate(self) run a calculation. you have to be a little careful with code in here. Use the calculation_required function to tell if a calculation is required. It is assumed here that if you call this, you mean it. text/html 2022-08-23T04:34:32+00:00 Anonymous (anonymous@undisclosed.example.com) http://sstweb.ee.ous.ac.jp/doku.php?id=ase:jacapo:params&rev=1661229272&do=diff Class methods to GET/SET Parameters NetCDF file get_nc(self) set_nc(self, nc='out.nc') * get_nc return the ncfile used for output * set_nc set filename for the netcdf and text output for this calculation ArgumentsTypeNotes nc string filename for netcdf file $\vec{G}$$nbands=nvalence*0.65 + 4$ text/html 2022-08-23T04:34:32+00:00 Anonymous (anonymous@undisclosed.example.com) http://sstweb.ee.ous.ac.jp/doku.php?id=ase:jacapo:pdos&rev=1661229272&do=diff Projected DOS related method Atom-projected DOS get_ados(self, **kwargs) attempt at maintaining backward compatibility with get_ados returning data Now when we call calc.get_ados() it will return settings, and calc.get_ados(atoms=[],...) should return data get_ados_data(self, atoms, orbitals, cutoff, spin) get atom projected data :Parameters: atoms list of atom indices (integers) orbitals list of strings ['s','p','d'], ['px','py','pz'] ['d_zz', 'dxx-yy', 'd_xy', 'd_xz', 'd_yz'] cutoff … text/html 2022-08-23T04:34:32+00:00 Anonymous (anonymous@undisclosed.example.com) http://sstweb.ee.ous.ac.jp/doku.php?id=ase:jacapo:psp&rev=1661229272&do=diff Pseudopotential related method Pseudopotential file set_pseudopotentials(self, pspdict) Set all the pseudopotentials from a dictionary. The dictionary should have this form:: {symbol1: path1, symbol2: path2} get_psp(self, sym=None, z=None) text/html 2022-08-23T04:34:32+00:00 Anonymous (anonymous@undisclosed.example.com) http://sstweb.ee.ous.ac.jp/doku.php?id=ase:jacapo:results&rev=1661229272&do=diff Class methods to get results Eigenvalues get_all_eigenvalues(self, spin=0) return all the eigenvalues at all the kpoints for a spin. Parameters argumentstypenotesspin integer which spin the eigenvalues are for Charge density get_cd = get_charge_density(self, spin=0) get_charge_density(self, spin=0)