├── .gitignore ├── LICENSE ├── README.md ├── example.gif ├── examples ├── BASIS_SET ├── GTH_POTENTIALS ├── MM_POTENTIAL ├── example_parse_input.py ├── example_qmmm.py ├── example_restart.py ├── example_si.py ├── example_si_cutoff.py ├── example_slab_kpts_vdw.py ├── readme.py └── template.in ├── inputparser.py ├── pycp2k ├── __init__.py ├── classes │ ├── _CP2K_INPUT1.py │ ├── __init__.py │ ├── _aa_cuboidal1.py │ ├── _aa_cuboidal2.py │ ├── _aa_cuboidal3.py │ ├── _aa_cylindrical1.py │ ├── _aa_cylindrical2.py │ ├── _aa_cylindrical3.py │ ├── _aa_planar1.py │ ├── _aa_planar2.py │ ├── _aa_planar3.py │ ├── _acc1.py │ ├── _accepts1.py │ ├── _acid_hydronium_distance1.py │ ├── _acid_hydronium_distance2.py │ ├── _acid_hydronium_distance3.py │ ├── _acid_hydronium_distance4.py │ ├── _acid_hydronium_shell1.py │ ├── _acid_hydronium_shell2.py │ ├── _acid_hydronium_shell3.py │ ├── _acid_hydronium_shell4.py │ ├── _action1.py │ ├── _action2.py │ ├── _active_space1.py │ ├── _ad_langevin1.py │ ├── _ad_langevin2.py │ ├── _ad_langevin3.py │ ├── _add_mm_charge1.py │ ├── _add_mm_charge2.py │ ├── _add_mm_charge3.py │ ├── _adiabatic_dynamics1.py │ ├── _adiabatic_rescaling1.py │ ├── _adiabatic_rescaling2.py │ ├── _adiabatic_rescaling3.py │ ├── _adiabatic_rescaling4.py │ ├── _adiabatic_rescaling5.py │ ├── _admm1.py │ ├── _admm_basis1.py │ ├── _ae_basis1.py │ ├── _alchemical_change1.py │ ├── _almo_cta1.py │ ├── _almo_eda_ct1.py │ ├── _almo_optimizer_diis1.py │ ├── _almo_optimizer_pcg1.py │ ├── _almo_scf1.py │ ├── _alpha1.py │ ├── _analysis1.py │ ├── _analyze_basis1.py │ ├── _andreussi1.py │ ├── _angle1.py │ ├── _angle2.py │ ├── _angle3.py │ ├── _angle4.py │ ├── _angle5.py │ ├── _angle_plane_plane1.py │ ├── _angle_plane_plane2.py │ ├── _angle_plane_plane3.py │ ├── _angle_plane_plane4.py │ ├── _angles1.py │ ├── _ao_matrices1.py │ ├── _atom1.py │ ├── _atom_group1.py │ ├── _atom_group2.py │ ├── _atom_group3.py │ ├── _atom_info1.py │ ├── _atom_list1.py │ ├── _atomic1.py │ ├── _atomic_coordinates1.py │ ├── _auxiliary_density_matrix_method1.py │ ├── _avbmc1.py │ ├── _averages1.py │ ├── _averages2.py │ ├── _band1.py │ ├── _band_structure1.py │ ├── _banner1.py │ ├── _banner2.py │ ├── _barostat1.py │ ├── _basis1.py │ ├── _basis2.py │ ├── _basis3.py │ ├── _basis4.py │ ├── _basis5.py │ ├── _basis_molopt_quantities1.py │ ├── _basis_set1.py │ ├── _beads1.py │ ├── _becke881.py │ ├── _becke882.py │ ├── _becke883.py │ ├── _becke884.py │ ├── _becke885.py │ ├── _becke88_lr1.py │ ├── _becke88_lr2.py │ ├── _becke88_lr3.py │ ├── _becke88_lr4.py │ ├── _becke88_lr5.py │ ├── _becke88_lr_adiabatic1.py │ ├── _becke88_lr_adiabatic2.py │ ├── _becke88_lr_adiabatic3.py │ ├── _becke88_lr_adiabatic4.py │ ├── _becke88_lr_adiabatic5.py │ ├── _becke971.py │ ├── _becke972.py │ ├── _becke973.py │ ├── _becke974.py │ ├── _becke975.py │ ├── _becke_constraint1.py │ ├── _becke_constraint_a1.py │ ├── _becke_constraint_b1.py │ ├── _becke_roussel1.py │ ├── _becke_roussel2.py │ ├── _becke_roussel3.py │ ├── _becke_roussel4.py │ ├── _becke_roussel5.py │ ├── _beef1.py │ ├── _beef2.py │ ├── _beef3.py │ ├── _beef4.py │ ├── _beef5.py │ ├── _bend1.py │ ├── _beta1.py │ ├── _beyn1.py │ ├── _bfgs1.py │ ├── _bfgs2.py │ ├── _bfgs3.py │ ├── _bfgs4.py │ ├── _bmhft1.py │ ├── _bmhftd1.py │ ├── _bond1.py │ ├── _bond2.py │ ├── _bond_rotation1.py │ ├── _bond_rotation2.py │ ├── _bond_rotation3.py │ ├── _bond_rotation4.py │ ├── _bonds1.py │ ├── _box_displacements1.py │ ├── _box_probabilities1.py │ ├── _bs1.py │ ├── _bse1.py │ ├── _bse2.py │ ├── _bse3.py │ ├── _bse4.py │ ├── _bse5.py │ ├── _bsse1.py │ ├── _buck4ranges1.py │ ├── _buckmorse1.py │ ├── _buffer_links1.py │ ├── _buffer_non_adaptive1.py │ ├── _cartesian_eigs1.py │ ├── _cascade1.py │ ├── _cdft1.py │ ├── _cell1.py │ ├── _cell2.py │ ├── _cell3.py │ ├── _cell4.py │ ├── _cell5.py │ ├── _cell_opt1.py │ ├── _cell_ref1.py │ ├── _cell_ref2.py │ ├── _center1.py │ ├── _center_coordinates1.py │ ├── _center_of_mass1.py │ ├── _centroid_gyr1.py │ ├── _centroid_pos1.py │ ├── _centroid_vel1.py │ ├── _ceperley1.py │ ├── _cg1.py │ ├── _cg2.py │ ├── _cg3.py │ ├── _cg4.py │ ├── _charge1.py │ ├── _charge2.py │ ├── _charge3.py │ ├── _charges1.py │ ├── _chebyshev1.py │ ├── _check_spline1.py │ ├── _check_spline2.py │ ├── _check_spline3.py │ ├── _check_spline4.py │ ├── _check_spline5.py │ ├── _chi1.py │ ├── _chi2.py │ ├── _chi3.py │ ├── _chi_tensor1.py │ ├── _ci_neb1.py │ ├── _cls_function_cubes1.py │ ├── _coefficients1.py │ ├── _collective1.py │ ├── _colvar1.py │ ├── _colvar2.py │ ├── _colvar3.py │ ├── _colvar4.py │ ├── _colvar5.py │ ├── _colvar_func_info1.py │ ├── _colvar_func_info2.py │ ├── _colvar_func_info3.py │ ├── _colvar_func_info4.py │ ├── _colvar_restart1.py │ ├── _com1.py │ ├── _combine_colvar1.py │ ├── _communication_log1.py │ ├── _compare_energies1.py │ ├── _compare_forces1.py │ ├── _conditioned_distance1.py │ ├── _conditioned_distance2.py │ ├── _conditioned_distance3.py │ ├── _conditioned_distance4.py │ ├── _configuration1.py │ ├── _constant_env1.py │ ├── _constrain_exponents1.py │ ├── _constrain_exponents2.py │ ├── _constraint1.py │ ├── _constraint2.py │ ├── _constraint_info1.py │ ├── _contact1.py │ ├── _control1.py │ ├── _conv_info1.py │ ├── _conv_info10.py │ ├── _conv_info11.py │ ├── _conv_info12.py │ ├── _conv_info13.py │ ├── _conv_info2.py │ ├── _conv_info3.py │ ├── _conv_info4.py │ ├── _conv_info5.py │ ├── _conv_info6.py │ ├── _conv_info7.py │ ├── _conv_info8.py │ ├── _conv_info9.py │ ├── _convergence_control1.py │ ├── _convergence_control2.py │ ├── _convergence_info1.py │ ├── _coord1.py │ ├── _coord10.py │ ├── _coord11.py │ ├── _coord12.py │ ├── _coord13.py │ ├── _coord14.py │ ├── _coord15.py │ ├── _coord16.py │ ├── _coord2.py │ ├── _coord3.py │ ├── _coord4.py │ ├── _coord5.py │ ├── _coord6.py │ ├── _coord7.py │ ├── _coord8.py │ ├── _coord9.py │ ├── _coord_avg1.py │ ├── _coord_fit_points1.py │ ├── _coord_var1.py │ ├── _coordinates1.py │ ├── _coordination1.py │ ├── _coordination2.py │ ├── _coordination3.py │ ├── _coordination4.py │ ├── _core_coord1.py │ ├── _core_forces1.py │ ├── _core_trajectory1.py │ ├── _core_velocities1.py │ ├── _core_velocity1.py │ ├── _coulomb1.py │ ├── _count1.py │ ├── _coupling1.py │ ├── _cp_dbcsr1.py │ ├── _cp_fm_gemm1.py │ ├── _cphf1.py │ ├── _cphf2.py │ ├── _cphf3.py │ ├── _cphf4.py │ ├── _cphf5.py │ ├── _cs11.py │ ├── _cs12.py │ ├── _cs13.py │ ├── _cs14.py │ ├── _cs15.py │ ├── _csvr1.py │ ├── _csvr2.py │ ├── _csvr3.py │ ├── _cubes1.py │ ├── _cubes2.py │ ├── _cubes3.py │ ├── _cubes4.py │ ├── _cubes5.py │ ├── _cubes6.py │ ├── _cubes7.py │ ├── _cubes8.py │ ├── _current1.py │ ├── _current2.py │ ├── _current3.py │ ├── _current_cubes1.py │ ├── _curvy_steps1.py │ ├── _custom_env1.py │ ├── _cutoff_calib1.py │ ├── _cutoff_calib2.py │ ├── _cutoff_calib3.py │ ├── _cutoff_calib4.py │ ├── _cutoff_calib5.py │ ├── _cutoff_calib6.py │ ├── _cutoff_calib7.py │ ├── _damping1.py │ ├── _davidson1.py │ ├── _davidson2.py │ ├── _davidson3.py │ ├── _davidson4.py │ ├── _dbcsr1.py │ ├── _ddapc_restraint1.py │ ├── _ddapc_restraint_a1.py │ ├── _ddapc_restraint_b1.py │ ├── _debug1.py │ ├── _define_region1.py │ ├── _define_region2.py │ ├── _define_region3.py │ ├── _define_region4.py │ ├── _define_region5.py │ ├── _define_region6.py │ ├── _density_fitting1.py │ ├── _density_gradient1.py │ ├── _derivatives1.py │ ├── _derivatives2.py │ ├── _derivatives3.py │ ├── _derived_basis_sets1.py │ ├── _detailed_energy1.py │ ├── _detailed_energy2.py │ ├── _detailed_energy3.py │ ├── _dft1.py │ ├── _dft_control_parameters1.py │ ├── _dft_plus_u1.py │ ├── _dftb1.py │ ├── _diag_sub_scf1.py │ ├── _diag_sub_scf2.py │ ├── _diag_sub_scf3.py │ ├── _diag_sub_scf4.py │ ├── _diagonalization1.py │ ├── _diagonalization2.py │ ├── _dielec_aa_cuboidal1.py │ ├── _dielec_aa_cuboidal2.py │ ├── _dielec_aa_cuboidal3.py │ ├── _dielec_xaa_annular1.py │ ├── _dielec_xaa_annular2.py │ ├── _dielec_xaa_annular3.py │ ├── _dielectric1.py │ ├── _dielectric2.py │ ├── _dielectric3.py │ ├── _dielectric_cube1.py │ ├── _dielectric_function1.py │ ├── _diis1.py │ ├── _diis_info1.py │ ├── _diis_info2.py │ ├── _diis_info3.py │ ├── _dimer1.py │ ├── _dimer_vector1.py │ ├── _dipole1.py │ ├── _dipole2.py │ ├── _dipole3.py │ ├── _dipole4.py │ ├── _dipole_moments1.py │ ├── _dipoles1.py │ ├── _direct_canonical1.py │ ├── _direct_canonical2.py │ ├── _direct_canonical3.py │ ├── _direct_canonical4.py │ ├── _direct_canonical5.py │ ├── _dirichlet_bc1.py │ ├── _dirichlet_bc2.py │ ├── _dirichlet_bc3.py │ ├── _dirichlet_bc_cube1.py │ ├── _dirichlet_cstr_charge_cube1.py │ ├── _displaced_atom1.py │ ├── _distance1.py │ ├── _distance2.py │ ├── _distance3.py │ ├── _distance4.py │ ├── _distance_from_path1.py │ ├── _distance_function1.py │ ├── _distance_function2.py │ ├── _distance_function3.py │ ├── _distance_function4.py │ ├── _distance_point_plane1.py │ ├── _distance_point_plane2.py │ ├── _distance_point_plane3.py │ ├── _distance_point_plane4.py │ ├── _distribution1.py │ ├── _distribution1d1.py │ ├── _distribution2.py │ ├── _distribution2d1.py │ ├── _dos1.py │ ├── _driver1.py │ ├── _dummy_atoms1.py │ ├── _dummy_atoms2.py │ ├── _dummy_atoms3.py │ ├── _dump_pdb1.py │ ├── _dump_psf1.py │ ├── _e_density_cube1.py │ ├── _each1.py │ ├── _each10.py │ ├── _each100.py │ ├── _each101.py │ ├── _each102.py │ ├── _each103.py │ ├── _each104.py │ ├── _each105.py │ ├── _each106.py │ ├── _each107.py │ ├── _each108.py │ ├── _each109.py │ ├── _each11.py │ ├── _each110.py │ ├── _each111.py │ ├── _each112.py │ ├── _each113.py │ ├── _each114.py │ ├── _each115.py │ ├── _each116.py │ ├── _each117.py │ ├── _each118.py │ ├── _each119.py │ ├── _each12.py │ ├── _each120.py │ ├── _each121.py │ ├── _each122.py │ ├── _each123.py │ ├── _each124.py │ ├── _each125.py │ ├── _each126.py │ ├── _each127.py │ ├── _each128.py │ ├── _each129.py │ ├── _each13.py │ ├── _each130.py │ ├── _each131.py │ ├── _each132.py │ ├── _each133.py │ ├── _each134.py │ ├── _each135.py │ ├── _each136.py │ ├── _each137.py │ ├── _each138.py │ ├── _each139.py │ ├── _each14.py │ ├── _each140.py │ ├── _each141.py │ ├── _each142.py │ ├── _each143.py │ ├── _each144.py │ ├── _each145.py │ ├── _each146.py │ ├── _each147.py │ ├── _each148.py │ ├── _each149.py │ ├── _each15.py │ ├── _each150.py │ ├── _each151.py │ ├── _each152.py │ ├── _each153.py │ ├── _each154.py │ ├── _each155.py │ ├── _each156.py │ ├── _each157.py │ ├── _each158.py │ ├── _each159.py │ ├── _each16.py │ ├── _each160.py │ ├── _each161.py │ ├── _each162.py │ ├── _each163.py │ ├── _each164.py │ ├── _each165.py │ ├── _each166.py │ ├── _each167.py │ ├── _each168.py │ ├── _each169.py │ ├── _each17.py │ ├── _each170.py │ ├── _each171.py │ ├── _each172.py │ ├── _each173.py │ ├── _each174.py │ ├── _each175.py │ ├── _each176.py │ ├── _each177.py │ ├── _each178.py │ ├── _each179.py │ ├── _each18.py │ ├── _each180.py │ ├── _each181.py │ ├── _each182.py │ ├── _each183.py │ ├── _each184.py │ ├── _each185.py │ ├── _each186.py │ ├── _each187.py │ ├── _each188.py │ ├── _each189.py │ ├── _each19.py │ ├── _each190.py │ ├── _each191.py │ ├── _each192.py │ ├── _each193.py │ ├── _each194.py │ ├── _each195.py │ ├── _each196.py │ ├── _each197.py │ ├── _each198.py │ ├── _each199.py │ ├── _each2.py │ ├── _each20.py │ ├── _each200.py │ ├── _each201.py │ ├── _each202.py │ ├── _each203.py │ ├── _each204.py │ ├── _each205.py │ ├── _each206.py │ ├── _each207.py │ ├── _each208.py │ ├── _each209.py │ ├── _each21.py │ ├── _each210.py │ ├── _each211.py │ ├── _each212.py │ ├── _each213.py │ ├── _each214.py │ ├── _each215.py │ ├── _each216.py │ ├── _each217.py │ ├── _each218.py │ ├── _each219.py │ ├── _each22.py │ ├── _each220.py │ ├── _each221.py │ ├── _each222.py │ ├── _each223.py │ ├── _each224.py │ ├── _each225.py │ ├── _each226.py │ ├── _each227.py │ ├── _each228.py │ ├── _each229.py │ ├── _each23.py │ ├── _each230.py │ ├── _each231.py │ ├── _each232.py │ ├── _each233.py │ ├── _each234.py │ ├── _each235.py │ ├── _each236.py │ ├── _each237.py │ ├── _each238.py │ ├── _each239.py │ ├── _each24.py │ ├── _each240.py │ ├── _each241.py │ ├── _each242.py │ ├── _each243.py │ ├── _each244.py │ ├── _each245.py │ ├── _each246.py │ ├── _each247.py │ ├── _each248.py │ ├── _each249.py │ ├── _each25.py │ ├── _each250.py │ ├── _each251.py │ ├── _each252.py │ ├── _each253.py │ ├── _each254.py │ ├── _each255.py │ ├── _each256.py │ ├── _each257.py │ ├── _each258.py │ ├── _each259.py │ ├── _each26.py │ ├── _each260.py │ ├── _each261.py │ ├── _each262.py │ ├── _each263.py │ ├── _each264.py │ ├── _each265.py │ ├── _each266.py │ ├── _each267.py │ ├── _each268.py │ ├── _each269.py │ ├── _each27.py │ ├── _each270.py │ ├── _each271.py │ ├── _each272.py │ ├── _each273.py │ ├── _each274.py │ ├── _each275.py │ ├── _each276.py │ ├── _each277.py │ ├── _each278.py │ ├── _each279.py │ ├── _each28.py │ ├── _each280.py │ ├── _each281.py │ ├── _each282.py │ ├── _each283.py │ ├── _each284.py │ ├── _each285.py │ ├── _each286.py │ ├── _each287.py │ ├── _each288.py │ ├── _each289.py │ ├── _each29.py │ ├── _each290.py │ ├── _each291.py │ ├── _each292.py │ ├── _each293.py │ ├── _each294.py │ ├── _each295.py │ ├── _each296.py │ ├── _each297.py │ ├── _each298.py │ ├── _each299.py │ ├── _each3.py │ ├── _each30.py │ ├── _each300.py │ ├── _each301.py │ ├── _each302.py │ ├── _each303.py │ ├── _each304.py │ ├── _each305.py │ ├── _each306.py │ ├── _each307.py │ ├── _each308.py │ ├── _each309.py │ ├── _each31.py │ ├── _each310.py │ ├── _each311.py │ ├── _each312.py │ ├── _each313.py │ ├── _each314.py │ ├── _each315.py │ ├── _each316.py │ ├── _each317.py │ ├── _each318.py │ ├── _each319.py │ ├── _each32.py │ ├── _each320.py │ ├── _each321.py │ ├── _each322.py │ ├── _each323.py │ ├── _each324.py │ ├── _each325.py │ ├── _each326.py │ ├── _each327.py │ ├── _each328.py │ ├── _each329.py │ ├── _each33.py │ ├── _each330.py │ ├── _each331.py │ ├── _each332.py │ ├── _each333.py │ ├── _each334.py │ ├── _each335.py │ ├── _each336.py │ ├── _each337.py │ ├── _each338.py │ ├── _each339.py │ ├── _each34.py │ ├── _each340.py │ ├── _each341.py │ ├── _each342.py │ ├── _each343.py │ ├── _each344.py │ ├── _each345.py │ ├── _each346.py │ ├── _each347.py │ ├── _each348.py │ ├── _each349.py │ ├── _each35.py │ ├── _each350.py │ ├── _each351.py │ ├── _each352.py │ ├── _each353.py │ ├── _each354.py │ ├── _each355.py │ ├── _each356.py │ ├── _each357.py │ ├── _each358.py │ ├── _each359.py │ ├── _each36.py │ ├── _each360.py │ ├── _each361.py │ ├── _each362.py │ ├── _each363.py │ ├── _each364.py │ ├── _each365.py │ ├── _each366.py │ ├── _each367.py │ ├── _each368.py │ ├── _each369.py │ ├── _each37.py │ ├── _each370.py │ ├── _each371.py │ ├── _each372.py │ ├── _each373.py │ ├── _each374.py │ ├── _each375.py │ ├── _each376.py │ ├── _each377.py │ ├── _each378.py │ ├── _each379.py │ ├── _each38.py │ ├── _each380.py │ ├── _each381.py │ ├── _each382.py │ ├── _each383.py │ ├── _each384.py │ ├── _each385.py │ ├── _each386.py │ ├── _each387.py │ ├── _each388.py │ ├── _each389.py │ ├── _each39.py │ ├── _each390.py │ ├── _each391.py │ ├── _each392.py │ ├── _each393.py │ ├── _each394.py │ ├── _each395.py │ ├── _each396.py │ ├── _each397.py │ ├── _each398.py │ ├── _each399.py │ ├── _each4.py │ ├── _each40.py │ ├── _each400.py │ ├── _each401.py │ ├── _each402.py │ ├── _each403.py │ ├── _each404.py │ ├── _each405.py │ ├── _each406.py │ ├── _each407.py │ ├── _each408.py │ ├── _each409.py │ ├── _each41.py │ ├── _each410.py │ ├── _each411.py │ ├── _each412.py │ ├── _each413.py │ ├── _each414.py │ ├── _each415.py │ ├── _each416.py │ ├── _each417.py │ ├── _each418.py │ ├── _each419.py │ ├── _each42.py │ ├── _each420.py │ ├── _each421.py │ ├── _each422.py │ ├── _each423.py │ ├── _each424.py │ ├── _each425.py │ ├── _each426.py │ ├── _each427.py │ ├── _each428.py │ ├── _each429.py │ ├── _each43.py │ ├── _each430.py │ ├── _each431.py │ ├── _each432.py │ ├── _each433.py │ ├── _each434.py │ ├── _each435.py │ ├── _each436.py │ ├── _each437.py │ ├── _each438.py │ ├── _each439.py │ ├── _each44.py │ ├── _each440.py │ ├── _each441.py │ ├── _each442.py │ ├── _each443.py │ ├── _each444.py │ ├── _each445.py │ ├── _each45.py │ ├── _each46.py │ ├── _each47.py │ ├── _each48.py │ ├── _each49.py │ ├── _each5.py │ ├── _each50.py │ ├── _each51.py │ ├── _each52.py │ ├── _each53.py │ ├── _each54.py │ ├── _each55.py │ ├── _each56.py │ ├── _each57.py │ ├── _each58.py │ ├── _each59.py │ ├── _each6.py │ ├── _each60.py │ ├── _each61.py │ ├── _each62.py │ ├── _each63.py │ ├── _each64.py │ ├── _each65.py │ ├── _each66.py │ ├── _each67.py │ ├── _each68.py │ ├── _each69.py │ ├── _each7.py │ ├── _each70.py │ ├── _each71.py │ ├── _each72.py │ ├── _each73.py │ ├── _each74.py │ ├── _each75.py │ ├── _each76.py │ ├── _each77.py │ ├── _each78.py │ ├── _each79.py │ ├── _each8.py │ ├── _each80.py │ ├── _each81.py │ ├── _each82.py │ ├── _each83.py │ ├── _each84.py │ ├── _each85.py │ ├── _each86.py │ ├── _each87.py │ ├── _each88.py │ ├── _each89.py │ ├── _each9.py │ ├── _each90.py │ ├── _each91.py │ ├── _each92.py │ ├── _each93.py │ ├── _each94.py │ ├── _each95.py │ ├── _each96.py │ ├── _each97.py │ ├── _each98.py │ ├── _each99.py │ ├── _eam1.py │ ├── _ecp1.py │ ├── _efield1.py │ ├── _efield_cube1.py │ ├── _eigensolver1.py │ ├── _eip1.py │ ├── _electric_field_gradient1.py │ ├── _elf_cube1.py │ ├── _embed_dens_diff1.py │ ├── _embed_pot_cube1.py │ ├── _embed_pot_vector1.py │ ├── _energies1.py │ ├── _energies_var1.py │ ├── _energy1.py │ ├── _energy2.py │ ├── _energy3.py │ ├── _energy4.py │ ├── _energy5.py │ ├── _energy6.py │ ├── _energy7.py │ ├── _energy8.py │ ├── _energy_correction1.py │ ├── _energy_windows1.py │ ├── _enforce_occupation1.py │ ├── _epr1.py │ ├── _eri1.py │ ├── _eri_gpw1.py │ ├── _eri_mme1.py │ ├── _eri_mme2.py │ ├── _eri_mme3.py │ ├── _eri_mme4.py │ ├── _eri_mme5.py │ ├── _eri_mme6.py │ ├── _eri_mme7.py │ ├── _eri_mme_info1.py │ ├── _eri_mme_info2.py │ ├── _eri_mme_info3.py │ ├── _eri_mme_info4.py │ ├── _eri_mme_info5.py │ ├── _eri_mme_info6.py │ ├── _eri_mme_info7.py │ ├── _eri_mme_test1.py │ ├── _et_coupling1.py │ ├── _ewald1.py │ ├── _ewald2.py │ ├── _ewald3.py │ ├── _ewald_info1.py │ ├── _ewald_info2.py │ ├── _exchange1.py │ ├── _exclude_ei_list1.py │ ├── _exclude_vdw_list1.py │ ├── _ext_lagrange_fs1.py │ ├── _ext_lagrange_ss01.py │ ├── _ext_lagrange_ss1.py │ ├── _ext_lagrange_vvp1.py │ ├── _ext_restart1.py │ ├── _external_density1.py │ ├── _external_potential1.py │ ├── _external_potential2.py │ ├── _external_potential_cube1.py │ ├── _external_vxc1.py │ ├── _external_vxc2.py │ ├── _extra_dof1.py │ ├── _farming1.py │ ├── _fattebert_gygi1.py │ ├── _fcidump1.py │ ├── _ff_info1.py │ ├── _ff_parameter_file1.py │ ├── _filter_matrix1.py │ ├── _filter_matrix2.py │ ├── _filter_matrix3.py │ ├── _filter_matrix4.py │ ├── _fit_basis1.py │ ├── _fit_charge1.py │ ├── _fit_density1.py │ ├── _fit_kgpot1.py │ ├── _fit_kind1.py │ ├── _fit_pseudo1.py │ ├── _fix_atom_restart1.py │ ├── _fixed_atoms1.py │ ├── _flexible_partitioning1.py │ ├── _fm1.py │ ├── _fock_eigenvalues1.py │ ├── _fock_gap1.py │ ├── _force1.py │ ├── _force2.py │ ├── _force3.py │ ├── _force4.py │ ├── _force5.py │ ├── _force6.py │ ├── _force_eval1.py │ ├── _force_eval2.py │ ├── _force_eval_mixed1.py │ ├── _force_matching1.py │ ├── _force_mixing1.py │ ├── _force_mixing_labels1.py │ ├── _forcefield1.py │ ├── _forcefield2.py │ ├── _forces1.py │ ├── _forces2.py │ ├── _forces3.py │ ├── _forces4.py │ ├── _forces_inst1.py │ ├── _fragment1.py │ ├── _fragment2.py │ ├── _fragment3.py │ ├── _fragment_energies1.py │ ├── _frame1.py │ ├── _frame2.py │ ├── _frame3.py │ ├── _frame4.py │ ├── _frame5.py │ ├── _frame6.py │ ├── _free_energy1.py │ ├── _free_energy_info1.py │ ├── _g3x31.py │ ├── _g4x61.py │ ├── _g_tensor1.py │ ├── _ga1.py │ ├── _gapw1.py │ ├── _gaussian1.py │ ├── _gaussian_env1.py │ ├── _generate1.py │ ├── _generic1.py │ ├── _genpot1.py │ ├── _genpot2.py │ ├── _genpot3.py │ ├── _genpot4.py │ ├── _geo_opt1.py │ ├── _geometrical_response_basis1.py │ ├── _gle1.py │ ├── _gle2.py │ ├── _gle3.py │ ├── _gle4.py │ ├── _global1.py │ ├── _global_opt1.py │ ├── _gold1.py │ ├── _gold2.py │ ├── _gold3.py │ ├── _gold4.py │ ├── _goodwin1.py │ ├── _goodwin2.py │ ├── _goodwin3.py │ ├── _goodwin4.py │ ├── _grid_information1.py │ ├── _grid_information2.py │ ├── _grid_information3.py │ ├── _gth_potential1.py │ ├── _guess_vectors1.py │ ├── _gv091.py │ ├── _gv092.py │ ├── _gv093.py │ ├── _gv094.py │ ├── _gv095.py │ ├── _gyration_radius1.py │ ├── _gyration_radius2.py │ ├── _gyration_radius3.py │ ├── _gyration_radius4.py │ ├── _hbonds1.py │ ├── _hbp1.py │ ├── _hbp2.py │ ├── _hbp3.py │ ├── _hbp4.py │ ├── _hcth1.py │ ├── _hcth2.py │ ├── _hcth3.py │ ├── _hcth4.py │ ├── _hcth5.py │ ├── _helium1.py │ ├── _hessian1.py │ ├── _hf1.py │ ├── _hf10.py │ ├── _hf2.py │ ├── _hf3.py │ ├── _hf4.py │ ├── _hf5.py │ ├── _hf6.py │ ├── _hf7.py │ ├── _hf8.py │ ├── _hf9.py │ ├── _hf_info1.py │ ├── _hf_info10.py │ ├── _hf_info2.py │ ├── _hf_info3.py │ ├── _hf_info4.py │ ├── _hf_info5.py │ ├── _hf_info6.py │ ├── _hf_info7.py │ ├── _hf_info8.py │ ├── _hf_info9.py │ ├── _hills1.py │ ├── _hirshfeld1.py │ ├── _hirshfeld_constraint1.py │ ├── _history1.py │ ├── _history2.py │ ├── _hydronium_distance1.py │ ├── _hydronium_distance2.py │ ├── _hydronium_distance3.py │ ├── _hydronium_distance4.py │ ├── _hydronium_shell1.py │ ├── _hydronium_shell2.py │ ├── _hydronium_shell3.py │ ├── _hydronium_shell4.py │ ├── _hyperfine_coupling_tensor1.py │ ├── _ic1.py │ ├── _ic2.py │ ├── _ic3.py │ ├── _ic4.py │ ├── _ic5.py │ ├── _im_time1.py │ ├── _im_time2.py │ ├── _im_time3.py │ ├── _im_time4.py │ ├── _im_time5.py │ ├── _image_charge1.py │ ├── _image_charge_info1.py │ ├── _image_charge_restart1.py │ ├── _implicit1.py │ ├── _implicit2.py │ ├── _implicit3.py │ ├── _implicit_psolver1.py │ ├── _improper1.py │ ├── _improper2.py │ ├── _impropers1.py │ ├── _init1.py │ ├── _initial_vibration1.py │ ├── _interaction_potential1.py │ ├── _interaction_potential10.py │ ├── _interaction_potential11.py │ ├── _interaction_potential12.py │ ├── _interaction_potential13.py │ ├── _interaction_potential14.py │ ├── _interaction_potential15.py │ ├── _interaction_potential2.py │ ├── _interaction_potential3.py │ ├── _interaction_potential4.py │ ├── _interaction_potential5.py │ ├── _interaction_potential6.py │ ├── _interaction_potential7.py │ ├── _interaction_potential8.py │ ├── _interaction_potential9.py │ ├── _interatomic_distances1.py │ ├── _interpolator1.py │ ├── _interpolator10.py │ ├── _interpolator11.py │ ├── _interpolator12.py │ ├── _interpolator13.py │ ├── _interpolator2.py │ ├── _interpolator3.py │ ├── _interpolator4.py │ ├── _interpolator5.py │ ├── _interpolator6.py │ ├── _interpolator7.py │ ├── _interpolator8.py │ ├── _interpolator9.py │ ├── _involved_atoms1.py │ ├── _ipbv1.py │ ├── _isolated_atoms1.py │ ├── _iter_info1.py │ ├── _iteration_info1.py │ ├── _iteration_info2.py │ ├── _iteration_info3.py │ ├── _iteration_info4.py │ ├── _job1.py │ ├── _k_matrix1.py │ ├── _ke_gga1.py │ ├── _ke_gga2.py │ ├── _ke_gga3.py │ ├── _ke_gga4.py │ ├── _ke_gga5.py │ ├── _ke_libxc1.py │ ├── _ke_libxc2.py │ ├── _ke_libxc3.py │ ├── _ke_libxc4.py │ ├── _ke_libxc5.py │ ├── _kg_method1.py │ ├── _kg_potential1.py │ ├── _kind1.py │ ├── _kinds1.py │ ├── _kinetic_energy1.py │ ├── _kpoint_set1.py │ ├── _kpoints1.py │ ├── _kpoints2.py │ ├── _krylov1.py │ ├── _krylov2.py │ ├── _ks_csr_write1.py │ ├── _lagrange_multipliers1.py │ ├── _lanczos1.py │ ├── _lanczos2.py │ ├── _langevin1.py │ ├── _langevin_regions1.py │ ├── _lbfgs1.py │ ├── _lbfgs2.py │ ├── _lbfgs3.py │ ├── _lbfgs4.py │ ├── _lda_hole_t_c_lr1.py │ ├── _lda_hole_t_c_lr2.py │ ├── _lda_hole_t_c_lr3.py │ ├── _lda_hole_t_c_lr4.py │ ├── _lda_hole_t_c_lr5.py │ ├── _ldos1.py │ ├── _ldos2.py │ ├── _lennard_jones1.py │ ├── _lennard_jones2.py │ ├── _lennard_jones3.py │ ├── _lennard_jones4.py │ ├── _libxc1.py │ ├── _libxc2.py │ ├── _libxc3.py │ ├── _libxc4.py │ ├── _libxc5.py │ ├── _line_search1.py │ ├── _line_search2.py │ ├── _line_search3.py │ ├── _line_search4.py │ ├── _line_search5.py │ ├── _linear1.py │ ├── _link1.py │ ├── _link2.py │ ├── _link3.py │ ├── _linres1.py │ ├── _load_balance1.py │ ├── _load_balance10.py │ ├── _load_balance2.py │ ├── _load_balance3.py │ ├── _load_balance4.py │ ├── _load_balance5.py │ ├── _load_balance6.py │ ├── _load_balance7.py │ ├── _load_balance8.py │ ├── _load_balance9.py │ ├── _loc_restart1.py │ ├── _loc_restart2.py │ ├── _loc_restart3.py │ ├── _loc_restart4.py │ ├── _loc_restart5.py │ ├── _localize1.py │ ├── _localize2.py │ ├── _localize3.py │ ├── _localize4.py │ ├── _low_spin_roks1.py │ ├── _lowdin1.py │ ├── _lr_correction1.py │ ├── _lrigpw1.py │ ├── _ls_scf1.py │ ├── _lyp1.py │ ├── _lyp2.py │ ├── _lyp3.py │ ├── _lyp4.py │ ├── _lyp5.py │ ├── _lyp_adiabatic1.py │ ├── _lyp_adiabatic2.py │ ├── _lyp_adiabatic3.py │ ├── _lyp_adiabatic4.py │ ├── _lyp_adiabatic5.py │ ├── _m_sampling1.py │ ├── _machine_learning1.py │ ├── _mao1.py │ ├── _mao2.py │ ├── _mao3.py │ ├── _mao4.py │ ├── _mao5.py │ ├── _mao_analysis1.py │ ├── _map1.py │ ├── _map2.py │ ├── _mapping1.py │ ├── _mass1.py │ ├── _mass2.py │ ├── _mass3.py │ ├── _mass4.py │ ├── _mass5.py │ ├── _mass6.py │ ├── _mass7.py │ ├── _mass8.py │ ├── _mass9.py │ ├── _master_run_info1.py │ ├── _max_displacements1.py │ ├── _mc1.py │ ├── _md1.py │ ├── _md2.py │ ├── _memory1.py │ ├── _memory10.py │ ├── _memory11.py │ ├── _memory2.py │ ├── _memory3.py │ ├── _memory4.py │ ├── _memory5.py │ ├── _memory6.py │ ├── _memory7.py │ ├── _memory8.py │ ├── _memory9.py │ ├── _merge_molecules1.py │ ├── _metadyn1.py │ ├── _metavar1.py │ ├── _method1.py │ ├── _method_info1.py │ ├── _mgrid1.py │ ├── _mgrid2.py │ ├── _minbas_analysis1.py │ ├── _minbas_cube1.py │ ├── _minima_crawling1.py │ ├── _minima_hopping1.py │ ├── _minima_trajectory1.py │ ├── _mixed1.py │ ├── _mixed2.py │ ├── _mixed3.py │ ├── _mixed4.py │ ├── _mixed5.py │ ├── _mixed_cdft1.py │ ├── _mixed_energies1.py │ ├── _mixing1.py │ ├── _mixing2.py │ ├── _mixing3.py │ ├── _mixing4.py │ ├── _ml_training_data1.py │ ├── _ml_variance1.py │ ├── _mm1.py │ ├── _mm_kind1.py │ ├── _mm_potential1.py │ ├── _mo1.py │ ├── _mo_cubes1.py │ ├── _mo_magnitude1.py │ ├── _mo_magnitude2.py │ ├── _mo_orthonormality1.py │ ├── _mo_orthonormality2.py │ ├── _mode_selective1.py │ ├── _mol_displacements1.py │ ├── _mol_probabilities1.py │ ├── _mol_set1.py │ ├── _molden_vib1.py │ ├── _molecular_dipoles1.py │ ├── _molecular_dipoles2.py │ ├── _molecular_dipoles3.py │ ├── _molecular_dipoles4.py │ ├── _molecular_states1.py │ ├── _molecular_states2.py │ ├── _molecular_states3.py │ ├── _molecular_states4.py │ ├── _molecule1.py │ ├── _molecules1.py │ ├── _mom1.py │ ├── _mom2.py │ ├── _moment_of_inertia1.py │ ├── _moment_of_inertia_avg1.py │ ├── _moments1.py │ ├── _mos_molden1.py │ ├── _mos_molden2.py │ ├── _mos_molden3.py │ ├── _motion1.py │ ├── _move_mm_charge1.py │ ├── _move_mm_charge2.py │ ├── _move_mm_charge3.py │ ├── _move_probabilities1.py │ ├── _move_type1.py │ ├── _move_type2.py │ ├── _move_updates1.py │ ├── _mp2_info1.py │ ├── _mp2_info2.py │ ├── _mp2_info3.py │ ├── _mp2_info4.py │ ├── _mp2_info5.py │ ├── _ms_restart1.py │ ├── _msd1.py │ ├── _msd_kind1.py │ ├── _msd_molecule1.py │ ├── _msst1.py │ ├── _mt1.py │ ├── _mt2.py │ ├── _mt3.py │ ├── _mulliken1.py │ ├── _mulliken_restraint1.py │ ├── _multiple_force_evals1.py │ ├── _multiple_walkers1.py │ ├── _multipole1.py │ ├── _multipole2.py │ ├── _multipole3.py │ ├── _multipole4.py │ ├── _multipoles1.py │ ├── _multipoles2.py │ ├── _multipoles3.py │ ├── _multipoles4.py │ ├── _nablavks_cubes1.py │ ├── _neighbor_lists1.py │ ├── _neighbor_lists2.py │ ├── _neighbor_lists3.py │ ├── _neighbor_lists4.py │ ├── _neighbor_lists5.py │ ├── _neighbor_lists6.py │ ├── _neighbor_lists7.py │ ├── _neighbor_lists8.py │ ├── _neighbor_lists9.py │ ├── _nmc_moves1.py │ ├── _nmr1.py │ ├── _non_local1.py │ ├── _non_local2.py │ ├── _non_local3.py │ ├── _non_local4.py │ ├── _non_local5.py │ ├── _nonbonded1.py │ ├── _nonbonded141.py │ ├── _nonbonded142.py │ ├── _nonbonded2.py │ ├── _normalmode1.py │ ├── _nose1.py │ ├── _nose2.py │ ├── _nose3.py │ ├── _nose4.py │ ├── _nose5.py │ ├── _nose6.py │ ├── _num2pnt1.py │ ├── _num2pnt2.py │ ├── _num2pnt3.py │ ├── _num2pnt4.py │ ├── _opbend1.py │ ├── _opt_embed1.py │ ├── _opt_info1.py │ ├── _opt_ri_basis1.py │ ├── _opt_ri_basis2.py │ ├── _opt_ri_basis3.py │ ├── _opt_ri_basis4.py │ ├── _opt_ri_basis5.py │ ├── _optimization1.py │ ├── _optimization2.py │ ├── _optimize_band1.py │ ├── _optimize_basis1.py │ ├── _optimize_input1.py │ ├── _optimize_lri_basis1.py │ ├── _optimize_lri_basis2.py │ ├── _optx1.py │ ├── _optx2.py │ ├── _optx3.py │ ├── _optx4.py │ ├── _optx5.py │ ├── _orbitals1.py │ ├── _ot1.py │ ├── _ot2.py │ ├── _ot3.py │ ├── _ot4.py │ ├── _outer_scf1.py │ ├── _outer_scf2.py │ ├── _outer_scf3.py │ ├── _overlap_condition1.py │ ├── _p86c1.py │ ├── _p86c2.py │ ├── _p86c3.py │ ├── _p86c4.py │ ├── _p86c5.py │ ├── _pade1.py │ ├── _pade2.py │ ├── _pade3.py │ ├── _pade4.py │ ├── _pade5.py │ ├── _pair_potential1.py │ ├── _pair_potential2.py │ ├── _pair_potential3.py │ ├── _pair_potential4.py │ ├── _pair_potential5.py │ ├── _pao1.py │ ├── _pao_descriptor1.py │ ├── _pao_potential1.py │ ├── _parameter1.py │ ├── _pbe1.py │ ├── _pbe2.py │ ├── _pbe3.py │ ├── _pbe4.py │ ├── _pbe5.py │ ├── _pbe_hole_t_c_lr1.py │ ├── _pbe_hole_t_c_lr2.py │ ├── _pbe_hole_t_c_lr3.py │ ├── _pbe_hole_t_c_lr4.py │ ├── _pbe_hole_t_c_lr5.py │ ├── _pdos1.py │ ├── _pdos2.py │ ├── _periodic1.py │ ├── _periodic10.py │ ├── _periodic11.py │ ├── _periodic12.py │ ├── _periodic13.py │ ├── _periodic14.py │ ├── _periodic15.py │ ├── _periodic16.py │ ├── _periodic2.py │ ├── _periodic3.py │ ├── _periodic4.py │ ├── _periodic5.py │ ├── _periodic6.py │ ├── _periodic7.py │ ├── _periodic8.py │ ├── _periodic9.py │ ├── _periodic_efield1.py │ ├── _periodic_efield2.py │ ├── _periodic_info1.py │ ├── _perm1.py │ ├── _perm2.py │ ├── _pexsi1.py │ ├── _pexsi2.py │ ├── _pgf1.py │ ├── _piglet1.py │ ├── _pile1.py │ ├── _pint1.py │ ├── _planar1.py │ ├── _planar2.py │ ├── _planar3.py │ ├── _plane1.py │ ├── _plane2.py │ ├── _plane3.py │ ├── _plane4.py │ ├── _plength1.py │ ├── _plus_u1.py │ ├── _point1.py │ ├── _point10.py │ ├── _point11.py │ ├── _point12.py │ ├── _point13.py │ ├── _point14.py │ ├── _point15.py │ ├── _point16.py │ ├── _point17.py │ ├── _point18.py │ ├── _point19.py │ ├── _point2.py │ ├── _point20.py │ ├── _point21.py │ ├── _point22.py │ ├── _point23.py │ ├── _point24.py │ ├── _point25.py │ ├── _point26.py │ ├── _point27.py │ ├── _point28.py │ ├── _point29.py │ ├── _point3.py │ ├── _point30.py │ ├── _point31.py │ ├── _point32.py │ ├── _point33.py │ ├── _point34.py │ ├── _point35.py │ ├── _point36.py │ ├── _point37.py │ ├── _point38.py │ ├── _point39.py │ ├── _point4.py │ ├── _point40.py │ ├── _point41.py │ ├── _point42.py │ ├── _point43.py │ ├── _point44.py │ ├── _point45.py │ ├── _point46.py │ ├── _point47.py │ ├── _point48.py │ ├── _point49.py │ ├── _point5.py │ ├── _point50.py │ ├── _point51.py │ ├── _point52.py │ ├── _point53.py │ ├── _point54.py │ ├── _point55.py │ ├── _point56.py │ ├── _point57.py │ ├── _point58.py │ ├── _point59.py │ ├── _point6.py │ ├── _point60.py │ ├── _point61.py │ ├── _point62.py │ ├── _point63.py │ ├── _point64.py │ ├── _point65.py │ ├── _point66.py │ ├── _point67.py │ ├── _point68.py │ ├── _point7.py │ ├── _point8.py │ ├── _point9.py │ ├── _poisson1.py │ ├── _poisson2.py │ ├── _poisson3.py │ ├── _polar1.py │ ├── _polar_matrix1.py │ ├── _polarisation_potential1.py │ ├── _population1.py │ ├── _population2.py │ ├── _population3.py │ ├── _population4.py │ ├── _potential1.py │ ├── _potential2.py │ ├── _potential3.py │ ├── _potential4.py │ ├── _powell1.py │ ├── _pp_basis1.py │ ├── _print1.py │ ├── _print10.py │ ├── _print11.py │ ├── _print12.py │ ├── _print13.py │ ├── _print14.py │ ├── _print15.py │ ├── _print16.py │ ├── _print17.py │ ├── _print18.py │ ├── _print19.py │ ├── _print2.py │ ├── _print20.py │ ├── _print21.py │ ├── _print22.py │ ├── _print23.py │ ├── _print24.py │ ├── _print25.py │ ├── _print26.py │ ├── _print27.py │ ├── _print28.py │ ├── _print29.py │ ├── _print3.py │ ├── _print30.py │ ├── _print31.py │ ├── _print32.py │ ├── _print33.py │ ├── _print34.py │ ├── _print35.py │ ├── _print36.py │ ├── _print37.py │ ├── _print38.py │ ├── _print39.py │ ├── _print4.py │ ├── _print40.py │ ├── _print41.py │ ├── _print42.py │ ├── _print43.py │ ├── _print44.py │ ├── _print45.py │ ├── _print46.py │ ├── _print47.py │ ├── _print48.py │ ├── _print49.py │ ├── _print5.py │ ├── _print50.py │ ├── _print51.py │ ├── _print52.py │ ├── _print53.py │ ├── _print54.py │ ├── _print55.py │ ├── _print56.py │ ├── _print57.py │ ├── _print58.py │ ├── _print59.py │ ├── _print6.py │ ├── _print60.py │ ├── _print61.py │ ├── _print62.py │ ├── _print63.py │ ├── _print64.py │ ├── _print65.py │ ├── _print66.py │ ├── _print67.py │ ├── _print68.py │ ├── _print69.py │ ├── _print7.py │ ├── _print70.py │ ├── _print8.py │ ├── _print9.py │ ├── _print_averages1.py │ ├── _print_dftd1.py │ ├── _print_dftd2.py │ ├── _print_dftd3.py │ ├── _print_dftd4.py │ ├── _print_dftd5.py │ ├── _print_elpa1.py │ ├── _print_orbital_cubes1.py │ ├── _print_specific_e_density_cube1.py │ ├── _program_banner1.py │ ├── _program_banner2.py │ ├── _program_banner3.py │ ├── _program_banner4.py │ ├── _program_run_info1.py │ ├── _program_run_info10.py │ ├── _program_run_info11.py │ ├── _program_run_info12.py │ ├── _program_run_info13.py │ ├── _program_run_info14.py │ ├── _program_run_info15.py │ ├── _program_run_info16.py │ ├── _program_run_info17.py │ ├── _program_run_info18.py │ ├── _program_run_info19.py │ ├── _program_run_info2.py │ ├── _program_run_info20.py │ ├── _program_run_info21.py │ ├── _program_run_info22.py │ ├── _program_run_info23.py │ ├── _program_run_info24.py │ ├── _program_run_info25.py │ ├── _program_run_info26.py │ ├── _program_run_info27.py │ ├── _program_run_info28.py │ ├── _program_run_info29.py │ ├── _program_run_info3.py │ ├── _program_run_info30.py │ ├── _program_run_info31.py │ ├── _program_run_info32.py │ ├── _program_run_info33.py │ ├── _program_run_info34.py │ ├── _program_run_info35.py │ ├── _program_run_info36.py │ ├── _program_run_info37.py │ ├── _program_run_info38.py │ ├── _program_run_info39.py │ ├── _program_run_info4.py │ ├── _program_run_info40.py │ ├── _program_run_info41.py │ ├── _program_run_info42.py │ ├── _program_run_info43.py │ ├── _program_run_info44.py │ ├── _program_run_info45.py │ ├── _program_run_info46.py │ ├── _program_run_info47.py │ ├── _program_run_info48.py │ ├── _program_run_info49.py │ ├── _program_run_info5.py │ ├── _program_run_info6.py │ ├── _program_run_info7.py │ ├── _program_run_info8.py │ ├── _program_run_info9.py │ ├── _progress_trajectory1.py │ ├── _projected_area1.py │ ├── _projected_area_2_avg1.py │ ├── _projectors1.py │ ├── _properties1.py │ ├── _pw921.py │ ├── _pw922.py │ ├── _pw923.py │ ├── _pw924.py │ ├── _pw925.py │ ├── _pw_transfer1.py │ ├── _pz811.py │ ├── _pz812.py │ ├── _pz813.py │ ├── _pz814.py │ ├── _pz815.py │ ├── _qm_kind1.py │ ├── _qm_kind2.py │ ├── _qm_kind3.py │ ├── _qm_non_adaptive1.py │ ├── _qmmm1.py │ ├── _qmmm_charges1.py │ ├── _qmmm_link_info1.py │ ├── _qmmm_matrix1.py │ ├── _qparm1.py │ ├── _qparm2.py │ ├── _qparm3.py │ ├── _qparm4.py │ ├── _qs1.py │ ├── _qs_derivatives1.py │ ├── _quadratic1.py │ ├── _quadrupole1.py │ ├── _quadrupoles1.py │ ├── _quartic1.py │ ├── _quip1.py │ ├── _r_ldos1.py │ ├── _r_ldos2.py │ ├── _radii1.py │ ├── _ramp_env1.py │ ├── _rdf1.py │ ├── _rdf2.py │ ├── _reaction_path1.py │ ├── _real_time_propagation1.py │ ├── _references1.py │ ├── _reflective1.py │ ├── _reftraj1.py │ ├── _relativistic1.py │ ├── _replica1.py │ ├── _replica_info1.py │ ├── _rescale_forces1.py │ ├── _resp1.py │ ├── _resp_charges_to_file1.py │ ├── _respa1.py │ ├── _response_basis1.py │ ├── _response_function_cubes1.py │ ├── _response_function_cubes2.py │ ├── _response_function_cubes3.py │ ├── _restart1.py │ ├── _restart10.py │ ├── _restart11.py │ ├── _restart12.py │ ├── _restart13.py │ ├── _restart14.py │ ├── _restart15.py │ ├── _restart16.py │ ├── _restart2.py │ ├── _restart3.py │ ├── _restart4.py │ ├── _restart5.py │ ├── _restart6.py │ ├── _restart7.py │ ├── _restart8.py │ ├── _restart9.py │ ├── _restart_averages1.py │ ├── _restart_history1.py │ ├── _restart_history2.py │ ├── _restart_history3.py │ ├── _restart_history4.py │ ├── _restart_info1.py │ ├── _restraint1.py │ ├── _restraint2.py │ ├── _restraint3.py │ ├── _restraint4.py │ ├── _restraint5.py │ ├── _restraint6.py │ ├── _restraint7.py │ ├── _restraint8.py │ ├── _rho0_information1.py │ ├── _rho1.py │ ├── _rho2.py │ ├── _rho_mixing1.py │ ├── _ri_axk1.py │ ├── _ri_axk2.py │ ├── _ri_axk3.py │ ├── _ri_axk4.py │ ├── _ri_axk5.py │ ├── _ri_g0w01.py │ ├── _ri_g0w02.py │ ├── _ri_g0w03.py │ ├── _ri_g0w04.py │ ├── _ri_g0w05.py │ ├── _ri_laplace1.py │ ├── _ri_laplace2.py │ ├── _ri_laplace3.py │ ├── _ri_laplace4.py │ ├── _ri_laplace5.py │ ├── _ri_mp21.py │ ├── _ri_mp22.py │ ├── _ri_mp23.py │ ├── _ri_mp24.py │ ├── _ri_mp25.py │ ├── _ri_rpa1.py │ ├── _ri_rpa2.py │ ├── _ri_rpa3.py │ ├── _ri_rpa4.py │ ├── _ri_rpa5.py │ ├── _ring_puckering1.py │ ├── _ring_puckering2.py │ ├── _ring_puckering3.py │ ├── _ring_puckering4.py │ ├── _rmsd1.py │ ├── _rmsd2.py │ ├── _rmsd3.py │ ├── _rmsd4.py │ ├── _rng_init1.py │ ├── _rng_init10.py │ ├── _rng_init2.py │ ├── _rng_init3.py │ ├── _rng_init4.py │ ├── _rng_init5.py │ ├── _rng_init6.py │ ├── _rng_init7.py │ ├── _rng_init8.py │ ├── _rng_init9.py │ ├── _rng_state1.py │ ├── _rot_opt1.py │ ├── _rotational_info1.py │ ├── _rotational_info2.py │ ├── _rotational_info3.py │ ├── _rs_grid1.py │ ├── _rs_grid2.py │ ├── _rs_grid3.py │ ├── _rs_grid4.py │ ├── _rs_grid5.py │ ├── _rs_pw_transfer1.py │ ├── _run_info1.py │ ├── _run_info2.py │ ├── _s1.py │ ├── _s2.py │ ├── _s2_restraint1.py │ ├── _s3.py │ ├── _s4.py │ ├── _s_csr_write1.py │ ├── _saop1.py │ ├── _saop2.py │ ├── _saop3.py │ ├── _saop4.py │ ├── _saop5.py │ ├── _sccs1.py │ ├── _sccs2.py │ ├── _scf1.py │ ├── _scf2.py │ ├── _scf_info1.py │ ├── _screening1.py │ ├── _screening10.py │ ├── _screening11.py │ ├── _screening2.py │ ├── _screening3.py │ ├── _screening4.py │ ├── _screening5.py │ ├── _screening6.py │ ├── _screening7.py │ ├── _screening8.py │ ├── _screening9.py │ ├── _scrf1.py │ ├── _se1.py │ ├── _separable_gaussian_pseudo1.py │ ├── _shell1.py │ ├── _shell2.py │ ├── _shell_coord1.py │ ├── _shell_energy1.py │ ├── _shell_forces1.py │ ├── _shell_opt1.py │ ├── _shell_trajectory1.py │ ├── _shell_velocities1.py │ ├── _shell_velocity1.py │ ├── _shg_integrals_test1.py │ ├── _shielding_tensor1.py │ ├── _sic1.py │ ├── _sic2.py │ ├── _siepmann1.py │ ├── _slab_sampling1.py │ ├── _smear1.py │ ├── _smear2.py │ ├── _spawned_hills_height1.py │ ├── _spawned_hills_invdt1.py │ ├── _spawned_hills_pos1.py │ ├── _spawned_hills_scale1.py │ ├── _sphere1.py │ ├── _sphere_sampling1.py │ ├── _spinspin1.py │ ├── _spl_coeffs1.py │ ├── _spline1.py │ ├── _staging1.py │ ├── _stm1.py │ ├── _stress1.py │ ├── _stress_tensor1.py │ ├── _string_method1.py │ ├── _structure_data1.py │ ├── _structure_data2.py │ ├── _subcell1.py │ ├── _subcell2.py │ ├── _subcell3.py │ ├── _subcell4.py │ ├── _subcell5.py │ ├── _subsys1.py │ ├── _swarm1.py │ ├── _symmetry1.py │ ├── _tddfpt1.py │ ├── _tddfpt2.py │ ├── _temp_control1.py │ ├── _temp_kind1.py │ ├── _temp_shell_kind1.py │ ├── _temperature1.py │ ├── _temperature2.py │ ├── _temperature3.py │ ├── _temperature4.py │ ├── _temperature_colvar1.py │ ├── _tersoff1.py │ ├── _test1.py │ ├── _tf1.py │ ├── _tf2.py │ ├── _tf3.py │ ├── _tf4.py │ ├── _tf5.py │ ├── _tfw1.py │ ├── _tfw2.py │ ├── _tfw3.py │ ├── _tfw4.py │ ├── _tfw5.py │ ├── _thermal_region1.py │ ├── _thermostat1.py │ ├── _thermostat2.py │ ├── _thermostat3.py │ ├── _thermostat_energy1.py │ ├── _thermostat_energy2.py │ ├── _thermostat_energy3.py │ ├── _thermostat_energy4.py │ ├── _thermostat_energy5.py │ ├── _thermostat_energy6.py │ ├── _thermostat_energy7.py │ ├── _thermostat_fast1.py │ ├── _thermostat_info1.py │ ├── _thermostat_info2.py │ ├── _thermostat_info3.py │ ├── _thermostat_slow1.py │ ├── _timings1.py │ ├── _tmc1.py │ ├── _tmc_analysis1.py │ ├── _tmc_analysis_files1.py │ ├── _topology1.py │ ├── _topology_info1.py │ ├── _torsion1.py │ ├── _torsion2.py │ ├── _torsion3.py │ ├── _torsion4.py │ ├── _torsion5.py │ ├── _torsion6.py │ ├── _torsions1.py │ ├── _tot_density_cube1.py │ ├── _total_densities1.py │ ├── _total_densities2.py │ ├── _total_dipole1.py │ ├── _total_dipole2.py │ ├── _total_dipole3.py │ ├── _total_dipole4.py │ ├── _total_numbers1.py │ ├── _tpss1.py │ ├── _tpss2.py │ ├── _tpss3.py │ ├── _tpss4.py │ ├── _tpss5.py │ ├── _training_files1.py │ ├── _training_set1.py │ ├── _trajectory1.py │ ├── _transition_state1.py │ ├── _translation_vector1.py │ ├── _transport1.py │ ├── _u1.py │ ├── _u2.py │ ├── _u3.py │ ├── _u4.py │ ├── _ub1.py │ ├── _umbrella_integration1.py │ ├── _update1.py │ ├── _upf_file1.py │ ├── _uvar1.py │ ├── _v_hartree_cube1.py │ ├── _v_resp_cube1.py │ ├── _v_xc_cube1.py │ ├── _variable1.py │ ├── _vdw_potential1.py │ ├── _vdw_potential2.py │ ├── _vdw_potential3.py │ ├── _vdw_potential4.py │ ├── _vdw_potential5.py │ ├── _vel_control1.py │ ├── _velocities1.py │ ├── _velocity1.py │ ├── _velocity10.py │ ├── _velocity2.py │ ├── _velocity3.py │ ├── _velocity4.py │ ├── _velocity5.py │ ├── _velocity6.py │ ├── _velocity7.py │ ├── _velocity8.py │ ├── _velocity9.py │ ├── _velocity_softening1.py │ ├── _vibrational_analysis1.py │ ├── _virtual_site1.py │ ├── _vwn1.py │ ├── _vwn2.py │ ├── _vwn3.py │ ├── _vwn4.py │ ├── _vwn5.py │ ├── _walkers_file_name1.py │ ├── _wall1.py │ ├── _walls1.py │ ├── _wannier901.py │ ├── _wannier_centers1.py │ ├── _wannier_centers2.py │ ├── _wannier_centers3.py │ ├── _wannier_centers4.py │ ├── _wannier_centers5.py │ ├── _wannier_cubes1.py │ ├── _wannier_cubes2.py │ ├── _wannier_cubes3.py │ ├── _wannier_cubes4.py │ ├── _wannier_cubes5.py │ ├── _wannier_spreads1.py │ ├── _wannier_spreads2.py │ ├── _wannier_spreads3.py │ ├── _wannier_spreads4.py │ ├── _wannier_spreads5.py │ ├── _wannier_states1.py │ ├── _wannier_states2.py │ ├── _wannier_states3.py │ ├── _wannier_states4.py │ ├── _wavelet1.py │ ├── _wavelet2.py │ ├── _wavelet3.py │ ├── _wc1.py │ ├── _wc2.py │ ├── _wc3.py │ ├── _wc4.py │ ├── _weights1.py │ ├── _wf_correlation1.py │ ├── _wf_correlation2.py │ ├── _wf_correlation3.py │ ├── _wf_correlation4.py │ ├── _wf_correlation5.py │ ├── _wfc_gpw1.py │ ├── _wfc_gpw2.py │ ├── _wfc_gpw3.py │ ├── _wfc_gpw4.py │ ├── _wfc_gpw5.py │ ├── _wfn_mix1.py │ ├── _williams1.py │ ├── _williams2.py │ ├── _williams3.py │ ├── _williams4.py │ ├── _winding_number1.py │ ├── _winding_number_2_avg1.py │ ├── _worker_run_info1.py │ ├── _worm1.py │ ├── _xalmo_optimizer_pcg1.py │ ├── _xalpha1.py │ ├── _xalpha2.py │ ├── _xalpha3.py │ ├── _xalpha4.py │ ├── _xalpha5.py │ ├── _xas1.py │ ├── _xas_spectrum1.py │ ├── _xc1.py │ ├── _xc2.py │ ├── _xc3.py │ ├── _xc4.py │ ├── _xc5.py │ ├── _xc_functional1.py │ ├── _xc_functional2.py │ ├── _xc_functional3.py │ ├── _xc_functional4.py │ ├── _xc_functional5.py │ ├── _xc_grid1.py │ ├── _xc_grid2.py │ ├── _xc_grid3.py │ ├── _xc_grid4.py │ ├── _xc_grid5.py │ ├── _xc_potential1.py │ ├── _xc_potential2.py │ ├── _xc_potential3.py │ ├── _xc_potential4.py │ ├── _xc_potential5.py │ ├── _xes_spectrum1.py │ ├── _xgga1.py │ ├── _xgga2.py │ ├── _xgga3.py │ ├── _xgga4.py │ ├── _xgga5.py │ ├── _xray_diffraction_spectrum1.py │ ├── _xwpbe1.py │ ├── _xwpbe2.py │ ├── _xwpbe3.py │ ├── _xwpbe4.py │ ├── _xwpbe5.py │ ├── _xyz_diag1.py │ ├── _xyz_diag2.py │ ├── _xyz_diag3.py │ ├── _xyz_diag4.py │ ├── _xyz_outerdiag1.py │ ├── _xyz_outerdiag2.py │ ├── _xyz_outerdiag3.py │ ├── _xyz_outerdiag4.py │ └── _zmp1.py ├── config.py ├── cp2k.py ├── inputparser.py ├── inputsection.py └── utilities.py ├── regtests ├── BASIS_SET ├── GTH_POTENTIALS ├── generaltests.py └── repeated_keywords │ └── template.in ├── setup.py ├── setup_manual.py └── utilities.py 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