FilterPotentials
FilterPotentials
Section Hamiltonian
Type integer
Default filter_ts
Octopus can filter the pseudopotentials so that they no
longer contain Fourier components larger than the mesh itself. This is
very useful to decrease the egg-box effect, and so should be used in
all instances where atoms move (e.g. geometry optimization,
molecular dynamics, and vibrational modes).
Options:
- filter_none:
Do not filter.
- filter_TS:
The filter of M. Tafipolsky and R. Schmid, J. Chem. Phys. 124, 174102 (2006).
- filter_BSB:
The filter of E. L. Briggs, D. J. Sullivan, and J. Bernholc, Phys. Rev. B 54, 14362 (1996).
Source information
hamiltonian/epot.F90 : 157
call parse_variable(namespace, 'FilterPotentials', PS_FILTER_TS, filter)
Featured in tutorials
Featured in testfiles
- components/20-dft_u.01-real_mesh.inp
- components/20-dft_u.02-real_submesh.inp
- components/20-dft_u.03-complex_mesh.inp
- components/20-dft_u.04-complex_submesh.inp
- components/20-dft_u.05-real_mesh_unpacked.inp
- components/20-dft_u.06-real_submesh_unpacked.inp
- components/20-dft_u.07-complex_mesh_unpacked.inp
- components/20-dft_u.08-complex_submesh_unpacked.inp
- components/21-hamiltonian_apply.01-Si.inp
- components/22-density_calc.01-Si.inp
- finite_systems_2d/09-magnetic_2d.01-no_field.inp
- finite_systems_2d/09-magnetic_2d.02-gs_gauge_xy.inp
- finite_systems_2d/09-magnetic_2d.03-gs_gauge_y.inp
- finite_systems_3d/01-carbon_atom.01-psf_l0.inp
- finite_systems_3d/01-carbon_atom.02-psf_l1.inp
- finite_systems_3d/01-carbon_atom.03-static_field.inp
- finite_systems_3d/01-carbon_atom.04-smear.inp
- finite_systems_3d/02-curvilinear_coordinates.01-gygi.inp
- finite_systems_3d/03-magnetic.01-gs-unpolarized.inp
- finite_systems_3d/03-magnetic.02-td-unpolarized.inp
- finite_systems_3d/03-magnetic.03-gs-polarized.inp
- finite_systems_3d/03-magnetic.04-td-polarized.inp
- finite_systems_3d/03-magnetic.05-gs-spinors.inp
- finite_systems_3d/03-magnetic.06-td-spinors.inp
- finite_systems_3d/04-jellium.01-ground_state.inp
- finite_systems_3d/05-output.01-gs-set1.inp
- finite_systems_3d/05-output.02-gs.inp
- finite_systems_3d/06-restart.01-gs_mixrho.inp
- finite_systems_3d/06-restart.02-restart_gs_mixrho.inp
- finite_systems_3d/06-restart.03-gs_mixvhxc.inp
- finite_systems_3d/06-restart.04-restart_gs_mixvhxc.inp
- finite_systems_3d/06-restart.05-restart_gs.inp
- finite_systems_3d/06-restart.06-td_calc.inp
- finite_systems_3d/06-restart.07-restart_td_calc.inp
- finite_systems_3d/08-spin_orbit_coupling_full.01-hgh.inp
- finite_systems_3d/08-spin_orbit_coupling_full.02-rkb.inp
- finite_systems_3d/08-spin_orbit_coupling_full.03-unocc.inp
- finite_systems_3d/09-spinors.03-rmmdiis_extra_states.inp
- finite_systems_3d/13-full_potential_hydrogen.01-gs.inp
- finite_systems_3d/15-fullerene_stdlcao.01-gs.inp
- finite_systems_3d/17-scfinlcao_alt.01-gs.inp
- finite_systems_3d/20-eigensolver.01-cg.inp
- finite_systems_3d/20-eigensolver.03-plan.inp
- finite_systems_3d/20-eigensolver.04-evolution.inp
- finite_systems_3d/20-eigensolver.05-rmmdiis.inp
- finite_systems_3d/20-eigensolver.06-rmmdiis-noscalapack.inp
- finite_systems_3d/20-eigensolver.07-chebyshev.inp
- finite_systems_3d/23-go-na2.01-steep.inp
- finite_systems_3d/23-go-na2.02-simplex.inp
- finite_systems_3d/23-go-na2.03-fire.inp
- finite_systems_3d/23-go-na2.04-fire_restart.inp
- finite_systems_3d/23-go-na2.05-constrains.inp
- finite_systems_3d/24-o2-spin.01-gs.inp
- finite_systems_3d/34-walltime.01-gs_walltime.inp
- finite_systems_3d/34-walltime.02-restart_gs.inp
- finite_systems_3d/34-walltime.03-td_walltime.inp
- finite_systems_3d/34-walltime.04-restart_td.inp
- finite_systems_3d/35-slater_x.01-gs.inp
- finite_systems_3d/35-slater_x.02-gs_spinors.inp
- finite_systems_3d/36-kli_x.01-gs.inp
- finite_systems_3d/36-kli_x.02-gs_spinors.inp
- finite_systems_3d/38-carbon_atom_cgal_box.01-gs.inp
- functionals/03-xc.01-gs.inp
- functionals/03-xc.b3lyp_fock.inp
- functionals/03-xc.b3lyp_oep.inp
- functionals/03-xc.exx.inp
- functionals/03-xc.fbex.inp
- functionals/03-xc.gga_c_am05.inp
- functionals/03-xc.gga_c_lm.inp
- functionals/03-xc.gga_c_lyp.inp
- functionals/03-xc.gga_c_p86.inp
- functionals/03-xc.gga_c_pbe.inp
- functionals/03-xc.gga_c_pbe_jrgx.inp
- functionals/03-xc.gga_c_pbe_sol.inp
- functionals/03-xc.gga_c_pw91.inp
- functionals/03-xc.gga_c_xpbe.inp
- functionals/03-xc.gga_x_am05.inp
- functionals/03-xc.gga_x_b86.inp
- functionals/03-xc.gga_x_b86_mgc.inp
- functionals/03-xc.gga_x_b88.inp
- functionals/03-xc.gga_x_bayesian.inp
- functionals/03-xc.gga_x_dk87_r1.inp
- functionals/03-xc.gga_x_dk87_r2.inp
- functionals/03-xc.gga_x_ft97_a.inp
- functionals/03-xc.gga_x_ft97_b.inp
- functionals/03-xc.gga_x_g96.inp
- functionals/03-xc.gga_x_lb.inp
- functionals/03-xc.gga_x_lg93.inp
- functionals/03-xc.gga_x_mpbe.inp
- functionals/03-xc.gga_x_mpw91.inp
- functionals/03-xc.gga_x_optb88_vdw.inp
- functionals/03-xc.gga_x_optpbe_vdw.inp
- functionals/03-xc.gga_x_optx.inp
- functionals/03-xc.gga_x_pbe.inp
- functionals/03-xc.gga_x_pbe_jsjr.inp
- functionals/03-xc.gga_x_pbe_r.inp
- functionals/03-xc.gga_x_pbe_sol.inp
- functionals/03-xc.gga_x_pbea.inp
- functionals/03-xc.gga_x_pbek1_vdw.inp
- functionals/03-xc.gga_x_pw86.inp
- functionals/03-xc.gga_x_pw91.inp
- functionals/03-xc.gga_x_rpbe.inp
- functionals/03-xc.gga_x_wc.inp
- functionals/03-xc.gga_x_xpbe.inp
- functionals/03-xc.gga_xc_b97_d.inp
- functionals/03-xc.gga_xc_edf1.inp
- functionals/03-xc.gga_xc_hcth_120.inp
- functionals/03-xc.gga_xc_hcth_147.inp
- functionals/03-xc.gga_xc_hcth_407.inp
- functionals/03-xc.gga_xc_hcth_93.inp
- functionals/03-xc.gga_xc_mpwlyp1w.inp
- functionals/03-xc.gga_xc_pbe1w.inp
- functionals/03-xc.gga_xc_pbelyp1w.inp
- functionals/03-xc.gga_xc_xlyp.inp
- functionals/03-xc.kli.inp
- functionals/03-xc.lda_c_gl.inp
- functionals/03-xc.lda_c_hl.inp
- functionals/03-xc.lda_c_ob_pw.inp
- functionals/03-xc.lda_c_ob_pz.inp
- functionals/03-xc.lda_c_pw.inp
- functionals/03-xc.lda_c_pw_mod.inp
- functionals/03-xc.lda_c_pz.inp
- functionals/03-xc.lda_c_pz_mod.inp
- functionals/03-xc.lda_c_rpa.inp
- functionals/03-xc.lda_c_vbh.inp
- functionals/03-xc.lda_c_vwn.inp
- functionals/03-xc.lda_c_vwn_rpa.inp
- functionals/03-xc.lda_c_wigner.inp
- functionals/03-xc.lda_c_xalpha.inp
- functionals/03-xc.lda_x.inp
- functionals/03-xc.lda_xc_teter93.inp
- functionals/03-xc.mvorb_hse06_fock.inp
- functionals/03-xc.pbe0_fock.inp
- functionals/03-xc.pbe0_oep.inp
- functionals/03-xc.sic_pz.inp
- functionals/03-xc.slater.inp
- functionals/05-ks_inversion.02-two_particle.inp
- functionals/05-ks_inversion.03-inversion.inp
- functionals/05-ks_inversion.04-inv_godby.inp
- functionals/18-mgga.01-br89.inp
- functionals/18-mgga.02-br89_oep.inp
- functionals/23-xc_lrx.inp
- lda_u/02-ACBN0.01-nio.inp
- lda_u/05-forces.01-Na2.inp
- lda_u/05-forces.02-Na2_go.inp
- lda_u/05-forces.03-Na2_go_ACBN0.inp
- lda_u/06-laser.01-gs.inp
- lda_u/06-laser.02-length_gauge.inp
- lda_u/06-laser.03-velocity_gauge.inp
- lda_u/10-intersite.01-Na2.inp
- linear_response/02-h2o_pol_lr.01_h2o_gs.inp
- linear_response/02-h2o_pol_lr.02_h2o_dyn_pol.inp
- linear_response/02-h2o_pol_lr.03_h2o_dyn_pol_cmplx.inp
- linear_response/02-h2o_pol_lr.04_h2o_susc.inp
- linear_response/02-h2o_pol_lr.05_h2o_magn_opt.inp
- linear_response/03-vdw_sternheimer.01-ground_state.inp
- linear_response/03-vdw_sternheimer.02-vdw.inp
- maxwell/13-extsource-bessel.01-carbon-gs.inp
- maxwell/13-extsource-bessel.02-carbon-td.inp
- maxwell/13-extsource-bessel.03-enveloped-shifted-bessel.inp
- periodic_systems/03-sodium_chain.01-ground_state.inp
- periodic_systems/03-sodium_chain.02-unocc.inp
- periodic_systems/03-sodium_chain.03-ground_state_disp.inp
- periodic_systems/03-sodium_chain.04-unocc_disp.inp
- periodic_systems/04-silicon.01-gs.inp
- periodic_systems/04-silicon.02-kdotp.inp
- periodic_systems/04-silicon.03-emresp.inp
- periodic_systems/04-silicon.04-emresp_mo.inp
- periodic_systems/04-silicon.05-emresp_magn.inp
- periodic_systems/05-lithium.01-gs.inp
- periodic_systems/05-lithium.02-td.inp
- periodic_systems/05-lithium.03-td-restart.inp
- periodic_systems/05-lithium.05-tdtdm.inp
- periodic_systems/06-h2o_pol_lr.01_gs.inp
- periodic_systems/06-h2o_pol_lr.02_kdotp.inp
- periodic_systems/06-h2o_pol_lr.03_emresp.inp
- periodic_systems/06-h2o_pol_lr.04_emresp_mo.inp
- periodic_systems/06-h2o_pol_lr.05_emresp_susc.inp
- periodic_systems/07-mgga.01-tb09_gs_symm.inp
- periodic_systems/07-mgga.02-tb09_gs_nosymm.inp
- periodic_systems/07-mgga.03-tb09_td.inp
- periodic_systems/07-mgga.04-br89_gs.inp
- periodic_systems/07-mgga.05-br89_primitive.inp
- periodic_systems/09-etsf_io.01-gs.inp
- periodic_systems/10-berkeleygw.01-gs.inp
- periodic_systems/10-berkeleygw.02-unocc.inp
- periodic_systems/11-silicon_force.01-gs.inp
- periodic_systems/11-silicon_force.02-nlcc.inp
- periodic_systems/11-silicon_force.03-nosym.inp
- periodic_systems/12-boron_nitride.01-gs.inp
- periodic_systems/12-boron_nitride.02-gs_gamma.inp
- periodic_systems/14-silicon_shifts.01-gs.inp
- periodic_systems/14-silicon_shifts.02-td.inp
- periodic_systems/14-silicon_shifts.03-td_parstates.inp
- periodic_systems/14-silicon_shifts.04-delayed_kick.inp
- periodic_systems/14-silicon_shifts.05-dielectric_function.inp
- periodic_systems/16-sodium_chain_cylinder.01-ground_state.inp
- periodic_systems/16-sodium_chain_cylinder.02-unocc.inp
- periodic_systems/16-sodium_chain_cylinder.03-ground_state_disp.inp
- periodic_systems/16-sodium_chain_cylinder.04-unocc_disp.inp
- periodic_systems/19-unfolding.01-gs.inp
- periodic_systems/19-unfolding.03-unocc.inp
- periodic_systems/25-Fe_polarized.01-gs.inp
- periodic_systems/25-Fe_polarized.02-setup.inp
- periodic_systems/25-Fe_polarized.03-unocc.inp
- periodic_systems/25-Fe_polarized.04-unfold.inp
- periodic_systems/28-mgga_kli.01-Si_scan.inp
- periodic_systems/30-stress.03-par_kpoints.inp
- periodic_systems/30-stress.04-kpoint_sym.inp
- periodic_systems/30-stress.05-output_scf.inp
- periodic_systems/33-go_shape.01-Si.inp
- periodic_systems/33-go_shape.02-Si_cell_only.inp
- periodic_systems/33-go_shape.03-Si_par_domains.inp
- periodic_systems/33-go_shape.04_monolayerBN.inp
- photo_electron/05-pfft.01-gs.inp
- photo_electron/05-pfft.02-mask.inp
- photo_electron/05-pfft.03-ba.inp
- pseudopotentials/01-sg15-h.01-gs.inp
- pseudopotentials/03-nlcc.01-Fatom.inp
- pseudopotentials/08-carbon_fhi.01-gs.inp
- pseudopotentials/09-carbon_cpi.01-gs.inp
- pseudopotentials/10-helium_upf.01-gs_nofilter.inp
- pseudopotentials/10-helium_upf.02-gs_filter_ts.inp
- pseudopotentials/10-helium_upf.03-gs_filter_bsb.inp
- pseudopotentials/17-hgh_occupations.01-W.inp
- pseudopotentials/17-hgh_occupations.02-Au.inp
- pseudopotentials/17-hgh_occupations.03-W_sc.inp
- pseudopotentials/17-hgh_occupations.04-Au_sc.inp
- pseudopotentials/18-Bi_pseudodojo_fr.01-gs.inp
- real_time/05-time_propagation.01-gs.inp
- real_time/05-time_propagation.02-td_domains.inp
- real_time/05-time_propagation.03-td_domains_states.inp
- real_time/05-time_propagation.04-td_domains_states-reorder_ranks.inp
- real_time/05-time_propagation.05-td_md.inp
- real_time/05-time_propagation.06-td_fast_md.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/09-angular_momentum.04-rotatory_strength.inp
- real_time/12-absorption.01-gs.inp
- real_time/12-absorption.02-td.inp
- real_time/12-absorption.03-td-restart.inp
- real_time/13-absorption-spin.01-gs.inp
- real_time/13-absorption-spin.02-td.inp
- real_time/13-absorption-spin.03-td-restart.inp
- real_time/13-absorption-spin.04-spectrum.inp
- real_time/13-absorption-spin.05-spectrum_compressed_sensing.inp
- real_time/13-absorption-spin.06-td_spinkick.inp
- real_time/13-absorption-spin.07-spectrum_triplet.inp
- real_time/17-absorption-spin_symmetry.01-gs.inp
- real_time/17-absorption-spin_symmetry.02-td.inp
- real_time/24-adsic_freeze_orbitals.01-gs.inp
- real_time/24-adsic_freeze_orbitals.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
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