TheoryLevel
TheoryLevel
Section Hamiltonian
Type integer
The calculations can be run with different "theory levels" that
control how electrons are simulated. The default is
dft. When hybrid functionals are requested, through
the XCFunctional variable, the default is
hartree_fock.
Options:
- independent_particles:
Particles will be considered as independent, i.e. as non-interacting.
This mode is mainly used for testing purposes, as the code is usually
much faster with independent_particles.
- hartree:
Calculation within the Hartree method (experimental). Note that, contrary to popular
belief, the Hartree potential is self-interaction-free. Therefore, this run
mode will not yield the same result as kohn-sham without exchange-correlation.
- hartree_fock:
This is the traditional Hartree-Fock scheme. Like the Hartree scheme, it is fully
self-interaction-free.
- kohn_sham:
This is the default density-functional theory scheme. Note that you can also use
hybrid functionals in this scheme, but they will be handled the "DFT" way, i.e.,
solving the OEP equation.
- generalized_kohn_sham:
This is similar to the kohn-sham scheme, except that this allows for nonlocal operators.
This is the default mode to run hybrid functionals, meta-GGA functionals, or DFT+U.
It can be more convenient to use kohn-sham DFT within the OEP scheme to get similar (but not the same) results.
Note that within this scheme you can use a correlation functional, or a hybrid
functional (see XCFunctional). In the latter case, you will be following the
quantum-chemistry recipe to use hybrids.
- rdmft:
(Experimental) Reduced Density Matrix functional theory.
Source information
electrons/v_ks.F90 : 338
call parse_variable(namespace, 'TheoryLevel', default, ks%theory_level)
Featured in tutorials
Featured in chapters of the manual:
Featured in testfiles
- errors/02-scf_errors.01-rdmft.inp
- finite_systems_1d/01-hydrogen.01-ground_state.inp
- finite_systems_1d/01-hydrogen.02-excited_state.inp
- finite_systems_1d/01-hydrogen.03-dummy.inp
- finite_systems_1d/01-hydrogen.04-absorbing_boundaries.inp
- finite_systems_1d/02-neon_mpi.01-ground_state-IP_par_domains.inp
- finite_systems_1d/03-He-Hartree-Fock.01-gs.inp
- finite_systems_1d/09-morse.01-gs.inp
- finite_systems_1d/09-morse.02-unocc.inp
- finite_systems_1d/09-morse.03-td.inp
- finite_systems_2d/01-quadratic_box.01-ground_state.inp
- finite_systems_2d/02-fock-darwin.01-ground_state.inp
- finite_systems_2d/02-fock-darwin.02-ground_state.inp
- finite_systems_2d/02-fock-darwin.03-ground_state.inp
- finite_systems_2d/02-fock-darwin.04-ground_state.inp
- finite_systems_2d/03-helium_atom.01-ground_state.inp
- finite_systems_2d/03-helium_atom.02-ground_state.inp
- finite_systems_2d/04-biot_savart.01-gs.inp
- finite_systems_2d/05-spin_precession.01-ground_state.inp
- finite_systems_2d/05-spin_precession.02-time_propagation.inp
- finite_systems_2d/06-gdlib.01-gs.inp
- finite_systems_2d/07-user_def_box.01-gs.inp
- finite_systems_2d/08-constrain.01-gs.inp
- finite_systems_2d/08-constrain.02-gs_dir.inp
- finite_systems_2d/08-constrain.03-polarized.inp
- finite_systems_3d/13-full_potential_hydrogen.01-gs.inp
- finite_systems_3d/13-full_potential_hydrogen.02-gs-cg.inp
- finite_systems_3d/42-full_potential_anc.01-gs.inp
- finite_systems_3d/42-full_potential_anc.02-sc-zora.inp
- finite_systems_3d/42-full_potential_anc.03-sf-zora.inp
- finite_systems_3d/42-full_potential_anc.04-fr-zora.inp
- finite_systems_3d/42-full_potential_anc.05-zora-error.inp
- functionals/01-xc_1d.02-wfs-hf.inp
- functionals/02-xc_2d.01-hartree.inp
- functionals/02-xc_2d.02-hf.inp
- functionals/03-xc.01-gs.inp
- functionals/03-xc.b3lyp_oep.inp
- functionals/03-xc.mvorb_hse06_fock.inp
- functionals/03-xc.pbe0_fock.inp
- functionals/03-xc.pbe0_oep.inp
- functionals/06-rdmft.01-ip.inp
- functionals/06-rdmft.02-gs_basis.inp
- functionals/06-rdmft.03-gs_grid.inp
- functionals/16-dressed-rdmft.01-ip.inp
- functionals/16-dressed-rdmft.02-hf.inp
- functionals/16-dressed-rdmft.03-rdmft.inp
- functionals/18-mgga.02-br89_oep.inp
- maxwell/14-quadrupole-pot.01-hydrogen-gs.inp
- modelmb/01-cosh_2e_1d.01-gs.inp
- modelmb/01-cosh_2e_1d.02-td.inp
- modelmb/02-qd_2e_2d.01-gs.inp
- modelmb/02-qd_2e_2d.02-td.inp
- optimal_control/01-asym_doublewell.01-ground_state.inp
- optimal_control/01-asym_doublewell.01-ground_state.inp
- optimal_control/01-asym_doublewell.02-unocc.inp
- optimal_control/01-asym_doublewell.02-unocc.inp
- optimal_control/01-asym_doublewell.03-oct_run.inp
- optimal_control/01-asym_doublewell.04-oct_run.inp
- optimal_control/01-asym_doublewell.05-oct_run.inp
- optimal_control/02-sym_doublewell.01-ground_state.inp
- optimal_control/02-sym_doublewell.01-ground_state.inp
- optimal_control/02-sym_doublewell.02-unocc.inp
- optimal_control/02-sym_doublewell.02-unocc.inp
- optimal_control/02-sym_doublewell.03-oct.inp
- optimal_control/03-localtarget.01-gs.inp
- optimal_control/03-localtarget.01-gs.inp
- optimal_control/03-localtarget.02-oct.inp
- optimal_control/03-localtarget.03-tdoct.inp
- optimal_control/03-localtarget.04-gs-mp.inp
- optimal_control/03-localtarget.05-oct-mp.inp
- optimal_control/04-box.01-ground_state.inp
- optimal_control/04-box.01-ground_state.inp
- optimal_control/04-box.02-unocc.inp
- optimal_control/04-box.02-unocc.inp
- optimal_control/04-box.03-oct_long.inp
- optimal_control/04-box.04-oct_long.inp
- optimal_control/04-box.05-oct_long.inp
- optimal_control/04-box.06-oct_long.inp
- optimal_control/04-box.07-oct_long.inp
- optimal_control/04-box.08-oct_long.inp
- optimal_control/05-adw.01-ground_state.inp
- optimal_control/05-adw.01-ground_state.inp
- optimal_control/05-adw.02-unocc.inp
- optimal_control/05-adw.02-unocc.inp
- optimal_control/05-adw.03-filter_fixed.inp
- optimal_control/05-adw.03-filter_fixed.inp
- optimal_control/05-adw.04-filter_indirect.inp
- optimal_control/05-adw.04-filter_indirect.inp
- optimal_control/06-zbr98.01-ground_state.inp
- optimal_control/06-zbr98.02-oct.inp
- optimal_control/08-velocities.01-ground_state.inp
- optimal_control/08-velocities.02-oct.inp
- optimal_control/09-density+current.01-ground_state.inp
- optimal_control/09-density+current.01-ground_state.inp
- optimal_control/09-density+current.02-oct.inp
- optimal_control/09-density+current.03-tdoct.inp
- optimal_control/10-current.01-ground_state.inp
- optimal_control/10-current.01-ground_state.inp
- optimal_control/10-current.02-oct.inp
- optimal_control/11-classical.01-ground_state.inp
- optimal_control/11-classical.02-oct.inp
- optimal_control/11-classical.03-oct_taylor.inp
- optimal_control/12-spintarget.01-ground_state.inp
- optimal_control/12-spintarget.02-oct.inp
- optimal_control/13-box-nlopt.03-bobyqa.inp
- optimal_control/13-box-nlopt.04-lbfgs.inp
- periodic_systems/01-free_electrons.01-ground_state.inp
- periodic_systems/01-free_electrons.02-unocc.inp
- periodic_systems/02-cosine_potential.01-ground_state.inp
- periodic_systems/02-cosine_potential.02-unocc.inp
- periodic_systems/23-hybrids.01-ace.inp
- periodic_systems/23-hybrids.02-ace_accel.inp
- periodic_systems/24-hartree_fock_1D.01-gs.inp
- periodic_systems/28-mgga_kli.01-Si_scan.inp
- periodic_systems/30-stress.01-independent.inp
- photo_electron/01-h1d_lin.01-mask.inp
- photo_electron/01-h1d_lin.02-ba.inp
- photo_electron/02-restart.01-ba.inp
- photo_electron/02-restart.02-restart_ba.inp
- photo_electron/03-h1d_ati.01.inp
- photo_electron/04-nfft.01-ba.inp
- photo_electron/04-nfft.02-ati.inp
- photo_electron/05-pfft.01-gs.inp
- photo_electron/05-pfft.02-mask.inp
- photo_electron/05-pfft.03-ba.inp
- photo_electron/06-2D.01-Na_gs.inp
- photo_electron/06-2D.02-Na_few_cy.inp
- photo_electron/07-flux_1d.01-h1d_lin.inp
- photo_electron/07-flux_1d.02-h1d_ati.inp
- photo_electron/10-spm_1d.h1d_lin.inp
- photo_electron/13-arpes_2d.01-gs.inp
- photo_electron/13-arpes_2d.02-td.inp
- photo_electron/13-arpes_2d.03-restart.inp
- photo_electron/13-arpes_2d.04-spectrum.inp
- real_time/08-laser.01-ground_state.inp
- real_time/08-laser.02-length_gauge.inp
- real_time/08-laser.03-velocity_gauge.inp
- real_time/08-laser.04-velocity_gauge_cheby.inp
- real_time/08-laser.05-forces.inp
- real_time/11-tdmagnetic.01-gs.inp
- real_time/11-tdmagnetic.02-unocc.inp
- real_time/11-tdmagnetic.03-td.inp
- real_time/18-hhg.01-gs.inp
- real_time/18-hhg.02-td.inp
- symmetries/01-triclinic.01-spg1.inp
- symmetries/01-triclinic.02-spg2.inp
- symmetries/01-triclinic.16-spg16.inp
- symmetries/02-monoclinic.01-spg3.inp
- symmetries/02-monoclinic.02-spg4.inp
- symmetries/02-monoclinic.03-spg5.inp
- symmetries/02-monoclinic.04-spg6.inp
- symmetries/02-monoclinic.05-spg7.inp
- symmetries/02-monoclinic.06-spg8.inp
- symmetries/02-monoclinic.07-spg9.inp
- symmetries/02-monoclinic.08-spg10.inp
- symmetries/02-monoclinic.09-spg11.inp
- symmetries/02-monoclinic.10-spg12.inp
- symmetries/02-monoclinic.11-spg13.inp
- symmetries/02-monoclinic.12-spg14.inp
- symmetries/02-monoclinic.13-spg15.inp
- symmetries/03-orthorombic.01-spg16.inp
- symmetries/03-orthorombic.02-spg17.inp
- symmetries/03-orthorombic.03-spg18.inp
- symmetries/03-orthorombic.04-spg19.inp
- symmetries/03-orthorombic.05-spg20.inp
- symmetries/03-orthorombic.06-spg21.inp
- symmetries/03-orthorombic.07-spg22.inp
- symmetries/03-orthorombic.08-spg23.inp
- symmetries/03-orthorombic.09-spg24.inp
- symmetries/03-orthorombic.10-spg25.inp
- symmetries/03-orthorombic.11-spg26.inp
- symmetries/03-orthorombic.12-spg27.inp
- symmetries/03-orthorombic.13-spg28.inp
- symmetries/03-orthorombic.14-spg29.inp
- symmetries/03-orthorombic.15-spg30.inp
- symmetries/03-orthorombic.16-spg31.inp
- symmetries/03-orthorombic.17-spg32.inp
- symmetries/03-orthorombic.18-spg33.inp
- symmetries/03-orthorombic.19-spg34.inp
- symmetries/03-orthorombic.20-spg35.inp
- symmetries/03-orthorombic.21-spg36.inp
- symmetries/03-orthorombic.22-spg37.inp
- symmetries/03-orthorombic.23-spg38.inp
- symmetries/03-orthorombic.24-spg39.inp
- symmetries/03-orthorombic.25-spg40.inp
- symmetries/03-orthorombic.26-spg41.inp
- symmetries/03-orthorombic.27-spg42.inp
- symmetries/03-orthorombic.28-spg43.inp
- symmetries/03-orthorombic.29-spg44.inp
- symmetries/03-orthorombic.30-spg45.inp
- symmetries/03-orthorombic.31-spg46.inp
- symmetries/03-orthorombic.32-spg47.inp
- symmetries/03-orthorombic.33-spg48.inp
- symmetries/03-orthorombic.34-spg49.inp
- symmetries/03-orthorombic.35-spg50.inp
- symmetries/03-orthorombic.36-spg51.inp
- symmetries/03-orthorombic.37-spg52.inp
- symmetries/03-orthorombic.38-spg53.inp
- symmetries/03-orthorombic.39-spg54.inp
- symmetries/03-orthorombic.40-spg55.inp
- symmetries/03-orthorombic.41-spg56.inp
- symmetries/03-orthorombic.42-spg57.inp
- symmetries/03-orthorombic.43-spg58.inp
- symmetries/03-orthorombic.44-spg59.inp
- symmetries/03-orthorombic.45-spg60.inp
- symmetries/03-orthorombic.46-spg61.inp
- symmetries/03-orthorombic.47-spg62.inp
- symmetries/03-orthorombic.48-spg63.inp
- symmetries/03-orthorombic.49-spg64.inp
- symmetries/03-orthorombic.50-spg65.inp
- symmetries/03-orthorombic.51-spg66.inp
- symmetries/03-orthorombic.52-spg67.inp
- symmetries/03-orthorombic.53-spg68.inp
- symmetries/03-orthorombic.54-spg69.inp
- symmetries/03-orthorombic.55-spg70.inp
- symmetries/03-orthorombic.56-spg71.inp
- symmetries/03-orthorombic.57-spg72.inp
- symmetries/03-orthorombic.58-spg73.inp
- symmetries/03-orthorombic.59-spg74.inp
- symmetries/04-tetragonal.01-spg75.inp
- symmetries/04-tetragonal.02-spg76.inp
- symmetries/04-tetragonal.03-spg77.inp
- symmetries/04-tetragonal.04-spg78.inp
- symmetries/04-tetragonal.05-spg79.inp
- symmetries/04-tetragonal.06-spg80.inp
- symmetries/04-tetragonal.07-spg81.inp
- symmetries/04-tetragonal.08-spg82.inp
- symmetries/04-tetragonal.09-spg83.inp
- symmetries/04-tetragonal.10-spg84.inp
- symmetries/04-tetragonal.11-spg85.inp
- symmetries/04-tetragonal.12-spg86.inp
- symmetries/04-tetragonal.13-spg87.inp
- symmetries/04-tetragonal.14-spg88.inp
- symmetries/04-tetragonal.15-spg89.inp
- symmetries/04-tetragonal.16-spg90.inp
- symmetries/04-tetragonal.17-spg91.inp
- symmetries/04-tetragonal.18-spg92.inp
- symmetries/04-tetragonal.19-spg93.inp
- symmetries/04-tetragonal.20-spg94.inp
- symmetries/04-tetragonal.21-spg95.inp
- symmetries/04-tetragonal.22-spg96.inp
- symmetries/04-tetragonal.23-spg97.inp
- symmetries/04-tetragonal.24-spg98.inp
- symmetries/04-tetragonal.25-spg99.inp
- symmetries/04-tetragonal.26-spg100.inp
- symmetries/04-tetragonal.27-spg101.inp
- symmetries/04-tetragonal.28-spg102.inp
- symmetries/04-tetragonal.29-spg103.inp
- symmetries/04-tetragonal.30-spg104.inp
- symmetries/04-tetragonal.31-spg105.inp
- symmetries/04-tetragonal.32-spg106.inp
- symmetries/04-tetragonal.33-spg107.inp
- symmetries/04-tetragonal.34-spg108.inp
- symmetries/04-tetragonal.35-spg109.inp
- symmetries/04-tetragonal.36-spg110.inp
- symmetries/04-tetragonal.37-spg111.inp
- symmetries/04-tetragonal.38-spg112.inp
- symmetries/04-tetragonal.39-spg113.inp
- symmetries/04-tetragonal.40-spg114.inp
- symmetries/04-tetragonal.41-spg115.inp
- symmetries/04-tetragonal.42-spg116.inp
- symmetries/04-tetragonal.43-spg117.inp
- symmetries/04-tetragonal.44-spg118.inp
- symmetries/04-tetragonal.45-spg119.inp
- symmetries/04-tetragonal.46-spg120.inp
- symmetries/04-tetragonal.47-spg121.inp
- symmetries/04-tetragonal.48-spg122.inp
- symmetries/04-tetragonal.49-spg123.inp
- symmetries/04-tetragonal.50-spg124.inp
- symmetries/04-tetragonal.51-spg125.inp
- symmetries/04-tetragonal.52-spg126.inp
- symmetries/04-tetragonal.53-spg127.inp
- symmetries/04-tetragonal.54-spg128.inp
- symmetries/04-tetragonal.55-spg129.inp
- symmetries/04-tetragonal.56-spg130.inp
- symmetries/04-tetragonal.57-spg131.inp
- symmetries/04-tetragonal.58-spg132.inp
- symmetries/04-tetragonal.59-spg133.inp
- symmetries/04-tetragonal.60-spg134.inp
- symmetries/04-tetragonal.61-spg135.inp
- symmetries/04-tetragonal.62-spg136.inp
- symmetries/04-tetragonal.63-spg137.inp
- symmetries/04-tetragonal.64-spg138.inp
- symmetries/04-tetragonal.65-spg139.inp
- symmetries/04-tetragonal.66-spg140.inp
- symmetries/04-tetragonal.67-spg141.inp
- symmetries/04-tetragonal.68-spg142.inp
- symmetries/05-hexagonal.01-spg143.inp
- symmetries/05-hexagonal.02-spg144.inp
- symmetries/05-hexagonal.03-spg145.inp
- symmetries/05-hexagonal.04-spg146.inp
- symmetries/05-hexagonal.05-spg147.inp
- symmetries/05-hexagonal.06-spg148.inp
- symmetries/05-hexagonal.07-spg149.inp
- symmetries/05-hexagonal.08-spg150.inp
- symmetries/05-hexagonal.09-spg151.inp
- symmetries/05-hexagonal.10-spg152.inp
- symmetries/05-hexagonal.11-spg153.inp
- symmetries/05-hexagonal.12-spg154.inp
- symmetries/05-hexagonal.13-spg155.inp
- symmetries/05-hexagonal.14-spg156.inp
- symmetries/05-hexagonal.15-spg157.inp
- symmetries/05-hexagonal.16-spg158.inp
- symmetries/05-hexagonal.17-spg159.inp
- symmetries/05-hexagonal.18-spg160.inp
- symmetries/05-hexagonal.19-spg161.inp
- symmetries/05-hexagonal.20-spg162.inp
- symmetries/05-hexagonal.21-spg163.inp
- symmetries/05-hexagonal.22-spg164.inp
- symmetries/05-hexagonal.23-spg165.inp
- symmetries/05-hexagonal.24-spg166.inp
- symmetries/05-hexagonal.25-spg167.inp
- symmetries/05-hexagonal.26-spg168.inp
- symmetries/05-hexagonal.27-spg169.inp
- symmetries/05-hexagonal.28-spg170.inp
- symmetries/05-hexagonal.29-spg171.inp
- symmetries/05-hexagonal.30-spg172.inp
- symmetries/05-hexagonal.31-spg173.inp
- symmetries/05-hexagonal.32-spg174.inp
- symmetries/05-hexagonal.33-spg175.inp
- symmetries/05-hexagonal.34-spg176.inp
- symmetries/05-hexagonal.35-spg177.inp
- symmetries/05-hexagonal.36-spg178.inp
- symmetries/05-hexagonal.37-spg179.inp
- symmetries/05-hexagonal.38-spg180.inp
- symmetries/05-hexagonal.39-spg181.inp
- symmetries/05-hexagonal.40-spg182.inp
- symmetries/05-hexagonal.41-spg183.inp
- symmetries/05-hexagonal.42-spg184.inp
- symmetries/05-hexagonal.43-spg185.inp
- symmetries/05-hexagonal.44-spg186.inp
- symmetries/05-hexagonal.45-spg187.inp
- symmetries/05-hexagonal.46-spg188.inp
- symmetries/05-hexagonal.47-spg189.inp
- symmetries/05-hexagonal.48-spg190.inp
- symmetries/05-hexagonal.49-spg191.inp
- symmetries/05-hexagonal.50-spg192.inp
- symmetries/05-hexagonal.51-spg193.inp
- symmetries/05-hexagonal.52-spg194.inp
- symmetries/06-cubic.01-spg195.inp
- symmetries/06-cubic.02-spg196.inp
- symmetries/06-cubic.03-spg197.inp
- symmetries/06-cubic.04-spg198.inp
- symmetries/06-cubic.05-spg199.inp
- symmetries/06-cubic.06-spg200.inp
- symmetries/06-cubic.07-spg201.inp
- symmetries/06-cubic.08-spg202.inp
- symmetries/06-cubic.09-spg203.inp
- symmetries/06-cubic.10-spg204.inp
- symmetries/06-cubic.11-spg205.inp
- symmetries/06-cubic.12-spg206.inp
- symmetries/06-cubic.13-spg207.inp
- symmetries/06-cubic.14-spg208.inp
- symmetries/06-cubic.15-spg209.inp
- symmetries/06-cubic.16-spg210.inp
- symmetries/06-cubic.17-spg211.inp
- symmetries/06-cubic.18-spg212.inp
- symmetries/06-cubic.19-spg213.inp
- symmetries/06-cubic.20-spg214.inp
- symmetries/06-cubic.21-spg215.inp
- symmetries/06-cubic.22-spg216.inp
- symmetries/06-cubic.23-spg217.inp
- symmetries/06-cubic.24-spg218.inp
- symmetries/06-cubic.25-spg219.inp
- symmetries/06-cubic.26-spg220.inp
- symmetries/06-cubic.27-spg221.inp
- symmetries/06-cubic.28-spg222.inp
- symmetries/06-cubic.29-spg223.inp
- symmetries/06-cubic.30-spg224.inp
- symmetries/06-cubic.31-spg225.inp
- symmetries/06-cubic.32-spg226.inp
- symmetries/06-cubic.33-spg227.inp
- symmetries/06-cubic.34-spg228.inp
- symmetries/06-cubic.35-spg229.inp
- symmetries/06-cubic.36-spg230.inp
- tutorials/01-octopus_basics-getting_started.03-H_atom_independent.inp