espresso calculator class

Class espresso

ase.calculators.general.Calculator --+
                                     |
                                    espresso

---

ase interface for Quantum Espresso

Instance Methods

__init__(self, atoms=None, pw=350.0, dw=None, nbands=-10, kpts=(1,1,1), kptshift=(0,0,0), mode='ase3', opt_algorithm='ase3', constr_tol=None, fmax=0.05, cell_dynamics=None, press=None, dpress=None, cell_factor=None, cell_dofree=None, dontcalcforces=False, nosym=False, noinv=False, nosym_evc=False, no_t_rev=False, xc='PBE', beefensemble=False, printensemble=False, psppath=None, spinpol=False, noncollinear=False, spinorbit=False, outdir=None, txt=None, calcstress=False, smearing='fd', sigma=0.1, fix_magmom=False, U=None, J=None, U_alpha=None, U_projection_type='atomic', tot_charge=None, charge=None, tot_magnetization=-1, occupations='smearing', dipole={'status': False}, field={'status': False}, output={'disk_io': 'default','avoidio': False,'removewf': True,'remov..., convergence={'energy': 1e-6,'mixing': 0.7,'maxsteps': 100,'diag': 'david'}, startingpot=None, startingwfc=None, ion_positions=None, parflags=None, onlycreatepwinp=None, single_calculator=True, procrange=None, numcalcs=None, verbose='low') Construct an ase-espresso calculator. </td> </tr> </table> </td>   input_update(self) </td> </tr> </table> </td>   create_outdir(self) </td> </tr> </table> </td>   set(self, **kwargs) Define settings for the Quantum Espresso calculator object after it has been initialized. </td> </tr> </table> </td>   __del__(self) </td> </tr> </table> </td>   atoms2species(self) </td> </tr> </table> </td>   get_nvalence(self) </td> </tr> </table> </td>   writeinputfile(self, filename='pw.inp', mode=None, overridekpts=None, overridekptshift=None, overridenbands=None, suppressforcecalc=False, usetetrahedra=False) </td> </tr> </table> </td>   set_atoms(self, atoms) </td> </tr> </table> </td>   update(self, atoms) </td> </tr> </table> </td>   get_name(self) </td> </tr> </table> </td>   get_version(self) </td> </tr> </table> </td>   get_stress(self, atoms) </td> </tr> </table> </td>   init_only(self, atoms) </td> </tr> </table> </td>   read(self, atoms) </td> </tr> </table> </td>   initialize(self, atoms) Create the pw.inp input file and start the calculation. </td> </tr> </table> </td>   check_spinpol(self) </td> </tr> </table> </td>   start(self) </td> </tr> </table> </td>   stop(self) </td> </tr> </table> </td>   topath(self, filename) </td> </tr> </table> </td>   save_output(self, filename='calc.tgz') Save the contents of calc.save directory. </td> </tr> </table> </td>   load_output(self, filename='calc.tgz') Restore the contents of previously saved calc.save directory. </td> </tr> </table> </td>   save_flev_output(self, filename='calc.tgz') Save the contents of calc.save directory + Fermi level & on-site density matrices (if present). </td> </tr> </table> </td>   load_flev_output(self, filename='calc.tgz') Restore the contents of previously saved calc.save directory + Fermi level & on-site density matrices (if present). </td> </tr> </table> </td>   save_chg(self, filename='chg.tgz') Save charge density. </td> </tr> </table> </td>   load_chg(self, filename='chg.tgz') Load charge density. </td> </tr> </table> </td>   save_wf(self, filename='wf.tgz') Save wave functions. </td> </tr> </table> </td>   load_wf(self, filename='wf.tgz') Load wave functions. </td> </tr> </table> </td>   save_flev_chg(self, filename='chg.tgz') Save charge density and Fermi level. </td> </tr> </table> </td>   load_flev_chg(self, filename='efchg.tgz') Load charge density and Fermi level. </td> </tr> </table> </td>   get_final_structure(self) returns Atoms object according to a structure optimized internally by quantum espresso </td> </tr> </table> </td>   get_potential_energy(self, atoms=None, force_consistent=False) </td> </tr> </table> </td>   get_nonselfconsistent_energies(self, type='beefvdw') </td> </tr> </table> </td>   get_xc_functional(self) </td> </tr> </table> </td>   get_final_stress(self) returns 3x3 stress tensor after an internal unit cell relaxation in quantum espresso (also works for calcstress=True) </td> </tr> </table> </td>   checkerror(self) </td> </tr> </table> </td>   relax_cell_and_atoms(self, cell_dynamics='bfgs', opt_algorithm='bfgs', cell_factor=1.2, cell_dofree=None, fmax=None, press=None, dpress=None) Simultaneously relax unit cell and atoms using Espresso's internal relaxation routines. </td> </tr> </table> </td>   relax_atoms(self, opt_algorithm='bfgs', fmax=None) Relax atoms using Espresso's internal relaxation routines. </td> </tr> </table> </td>   run_espressox(self, binary, inp, log=None, piperead=False, parallel=True) </td> </tr> </table> </td>   run_ppx(self, inp, log=None, inputpp=[], plot=[], output_format=5, iflag=3, piperead=False, parallel=True) </td> </tr> </table> </td>   get_fermi_level(self) </td> </tr> </table> </td>   calc_pdos(self, Emin=None, Emax=None, DeltaE=None, nscf=False, tetrahedra=False, slab=False, kpts=None, kptshift=None, nbands=None, ngauss=None, sigma=None, nscf_fermilevel=False, add_higher_channels=False, get_overlap_integrals=False) Calculate (projected) density of states. </td> </tr> </table> </td>   calc_bandstructure(self, kptpath, nbands=None, atomic_projections=False) Calculate bandstructure along kptpath (= array of k-points). </td> </tr> </table> </td>   __get_atomic_projections__(self) </td> </tr> </table> </td>   get_eigenvalues(self, kpt=None, spin=None, efermi=None) </td> </tr> </table> </td>   read_3d_grid(self, stream, log) </td> </tr> </table> </td>   read_2d_grid(self, stream, log) </td> </tr> </table> </td>   extract_charge_density(self, spin='both') Obtains the charge density as a numpy array after a DFT calculation. </td> </tr> </table> </td>   xsf_charge_density(self, xsf, spin='both') Writes the charge density from a DFT calculation to an input file for xcrysden. </td> </tr> </table> </td>   extract_total_potential(self, spin='both') Obtains the total potential as a numpy array after a DFT calculation. </td> </tr> </table> </td>   xsf_total_potential(self, xsf, spin='both') Writes the total potential from a DFT calculation to an input file for xcrysden. </td> </tr> </table> </td>   extract_local_ionic_potential(self) Obtains the local ionic potential as a numpy array after a DFT calculation. </td> </tr> </table> </td>   xsf_local_ionic_potential(self, xsf) Writes the local ionic potential from a DFT calculation to an input file for xcrysden. </td> </tr> </table> </td>   extract_local_dos_at_efermi(self) Obtains the local DOS at the Fermi level as a numpy array after a DFT calculation. </td> </tr> </table> </td>   xsf_local_dos_at_efermi(self, xsf) Writes the local DOS at the Fermi level from a DFT calculation to an input file for xcrysden. </td> </tr> </table> </td>   extract_local_entropy_density(self) Obtains the local entropy density as a numpy array after a DFT calculation. </td> </tr> </table> </td>   xsf_local_entropy_density(self, xsf) Writes the local entropy density from a DFT calculation to an input file for xcrysden. </td> </tr> </table> </td>   extract_stm_data(self, bias) Obtains STM data as a numpy array after a DFT calculation. </td> </tr> </table> </td>   xsf_stm_data(self, xsf, bias) Writes STM data from a DFT calculation to an input file for xcrysden. </td> </tr> </table> </td>   extract_magnetization_density(self) Obtains the magnetization density as a numpy array after a DFT calculation. </td> </tr> </table> </td>   xsf_magnetization_density(self, xsf) Writes the magnetization density from a DFT calculation to an input file for xcrysden. </td> </tr> </table> </td>   extract_wavefunction_density(self, band, kpoint=0, spin='up', gamma_with_sign=False) Obtains the amplitude of a given wave function as a numpy array after a DFT calculation. </td> </tr> </table> </td>