├── .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 /.gitignore: -------------------------------------------------------------------------------- 1 | # ignore python bytecode, 2 | *.pyc 3 | *.wfn 4 | *.wfn.bak-1 5 | *~ 6 | *.xml 7 | *.html 8 | pycp2k/parsedclasses.pyc 9 | pycp2k.egg-info/ 10 | build/ 11 | dist/ 12 | examples/*.inp 13 | examples/*.out 14 | examples/*.xyz 15 | 16 | examples/*.ener 17 | examples/*.inp 18 | examples/*.restart 19 | examples/*.out 20 | examples/*.wfn 21 | examples/*.bak-1 22 | examples/*.bak-2 23 | examples/*.bak-3 24 | -------------------------------------------------------------------------------- /example.gif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/SINGROUP/pycp2k/2e0449e5253836d45b2771e75fbb54ce0298db26/example.gif -------------------------------------------------------------------------------- /examples/template.in: -------------------------------------------------------------------------------- 1 | &GLOBAL 2 | PRINT_LEVEL LOW 3 | &END GLOBAL 4 | -------------------------------------------------------------------------------- /pycp2k/__init__.py: -------------------------------------------------------------------------------- 1 | from .cp2k import CP2K 2 | from pycp2k.inputparser import CP2KInputParser 3 | -------------------------------------------------------------------------------- /pycp2k/classes/__init__.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/SINGROUP/pycp2k/2e0449e5253836d45b2771e75fbb54ce0298db26/pycp2k/classes/__init__.py -------------------------------------------------------------------------------- /pycp2k/classes/_almo_optimizer_diis1.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _almo_optimizer_diis1(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Max_iter = None 8 | self.Eps_error = None 9 | self.N_diis = None 10 | self._name = "ALMO_OPTIMIZER_DIIS" 11 | self._keywords = {'N_diis': 'N_DIIS', 'Eps_error': 'EPS_ERROR', 'Max_iter': 'MAX_ITER'} 12 | 13 | -------------------------------------------------------------------------------- /pycp2k/classes/_alpha1.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _alpha1(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Nel = None 8 | self.L = None 9 | self.L = None 10 | self.N = None 11 | self.N = None 12 | self._name = "ALPHA" 13 | self._keywords = {'N': 'N', 'Nel': 'NEL', 'L': 'L'} 14 | 15 | -------------------------------------------------------------------------------- /pycp2k/classes/_andreussi1.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _andreussi1(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Rho_max = None 8 | self.Rho_min = None 9 | self._name = "ANDREUSSI" 10 | self._keywords = {'Rho_max': 'RHO_MAX', 'Rho_min': 'RHO_MIN'} 11 | 12 | -------------------------------------------------------------------------------- /pycp2k/classes/_angle1.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _angle1(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Section_parameters = None 8 | self.Atoms = [] 9 | self._name = "ANGLE" 10 | self._repeated_keywords = {'Atoms': 'ATOMS'} 11 | self._attributes = ['Section_parameters'] 12 | 13 | -------------------------------------------------------------------------------- /pycp2k/classes/_angles1.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _angles1(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Default_keyword = [] 8 | self._name = "ANGLES" 9 | self._repeated_default_keywords = {'Default_keyword': 'DEFAULT_KEYWORD'} 10 | self._attributes = ['Default_keyword'] 11 | 12 | -------------------------------------------------------------------------------- /pycp2k/classes/_atom_list1.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _atom_list1(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Default_keyword = [] 8 | self._name = "ATOM_LIST" 9 | self._repeated_default_keywords = {'Default_keyword': 'DEFAULT_KEYWORD'} 10 | self._attributes = ['Default_keyword'] 11 | 12 | -------------------------------------------------------------------------------- /pycp2k/classes/_atomic1.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _atomic1(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Energy = None 8 | self.Pressure = None 9 | self._name = "ATOMIC" 10 | self._keywords = {'Pressure': 'PRESSURE', 'Energy': 'ENERGY'} 11 | 12 | -------------------------------------------------------------------------------- /pycp2k/classes/_basis1.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _basis1(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Section_parameters = None 8 | self.Default_keyword = [] 9 | self._name = "BASIS" 10 | self._repeated_default_keywords = {'Default_keyword': 'DEFAULT_KEYWORD'} 11 | self._attributes = ['Section_parameters', 'Default_keyword'] 12 | 13 | -------------------------------------------------------------------------------- /pycp2k/classes/_basis2.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _basis2(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Section_parameters = None 8 | self.Default_keyword = [] 9 | self._name = "BASIS" 10 | self._repeated_default_keywords = {'Default_keyword': 'DEFAULT_KEYWORD'} 11 | self._attributes = ['Section_parameters', 'Default_keyword'] 12 | 13 | -------------------------------------------------------------------------------- /pycp2k/classes/_basis3.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _basis3(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Default_keyword = [] 8 | self._name = "BASIS" 9 | self._repeated_default_keywords = {'Default_keyword': 'DEFAULT_KEYWORD'} 10 | self._attributes = ['Default_keyword'] 11 | 12 | -------------------------------------------------------------------------------- /pycp2k/classes/_basis4.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _basis4(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Default_keyword = [] 8 | self._name = "BASIS" 9 | self._repeated_default_keywords = {'Default_keyword': 'DEFAULT_KEYWORD'} 10 | self._attributes = ['Default_keyword'] 11 | 12 | -------------------------------------------------------------------------------- /pycp2k/classes/_basis5.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _basis5(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Default_keyword = [] 8 | self._name = "BASIS" 9 | self._repeated_default_keywords = {'Default_keyword': 'DEFAULT_KEYWORD'} 10 | self._attributes = ['Default_keyword'] 11 | 12 | -------------------------------------------------------------------------------- /pycp2k/classes/_beads1.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | from ._coord6 import _coord6 3 | from ._velocity7 import _velocity7 4 | 5 | 6 | class _beads1(InputSection): 7 | def __init__(self): 8 | InputSection.__init__(self) 9 | self.COORD = _coord6() 10 | self.VELOCITY = _velocity7() 11 | self._name = "BEADS" 12 | self._subsections = {'VELOCITY': 'VELOCITY', 'COORD': 'COORD'} 13 | 14 | -------------------------------------------------------------------------------- /pycp2k/classes/_becke881.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _becke881(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Section_parameters = None 8 | self.Scale_x = None 9 | self._name = "BECKE88" 10 | self._keywords = {'Scale_x': 'SCALE_X'} 11 | self._attributes = ['Section_parameters'] 12 | 13 | -------------------------------------------------------------------------------- /pycp2k/classes/_becke882.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _becke882(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Section_parameters = None 8 | self.Scale_x = None 9 | self._name = "BECKE88" 10 | self._keywords = {'Scale_x': 'SCALE_X'} 11 | self._attributes = ['Section_parameters'] 12 | 13 | -------------------------------------------------------------------------------- /pycp2k/classes/_becke883.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _becke883(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Section_parameters = None 8 | self.Scale_x = None 9 | self._name = "BECKE88" 10 | self._keywords = {'Scale_x': 'SCALE_X'} 11 | self._attributes = ['Section_parameters'] 12 | 13 | -------------------------------------------------------------------------------- /pycp2k/classes/_becke884.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _becke884(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Section_parameters = None 8 | self.Scale_x = None 9 | self._name = "BECKE88" 10 | self._keywords = {'Scale_x': 'SCALE_X'} 11 | self._attributes = ['Section_parameters'] 12 | 13 | -------------------------------------------------------------------------------- /pycp2k/classes/_becke885.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _becke885(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Section_parameters = None 8 | self.Scale_x = None 9 | self._name = "BECKE88" 10 | self._keywords = {'Scale_x': 'SCALE_X'} 11 | self._attributes = ['Section_parameters'] 12 | 13 | -------------------------------------------------------------------------------- /pycp2k/classes/_becke88_lr1.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _becke88_lr1(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Section_parameters = None 8 | self.Scale_x = None 9 | self.Omega = None 10 | self._name = "BECKE88_LR" 11 | self._keywords = {'Omega': 'OMEGA', 'Scale_x': 'SCALE_X'} 12 | self._attributes = ['Section_parameters'] 13 | 14 | -------------------------------------------------------------------------------- /pycp2k/classes/_becke88_lr2.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _becke88_lr2(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Section_parameters = None 8 | self.Scale_x = None 9 | self.Omega = None 10 | self._name = "BECKE88_LR" 11 | self._keywords = {'Omega': 'OMEGA', 'Scale_x': 'SCALE_X'} 12 | self._attributes = ['Section_parameters'] 13 | 14 | -------------------------------------------------------------------------------- /pycp2k/classes/_becke88_lr3.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _becke88_lr3(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Section_parameters = None 8 | self.Scale_x = None 9 | self.Omega = None 10 | self._name = "BECKE88_LR" 11 | self._keywords = {'Omega': 'OMEGA', 'Scale_x': 'SCALE_X'} 12 | self._attributes = ['Section_parameters'] 13 | 14 | -------------------------------------------------------------------------------- /pycp2k/classes/_becke88_lr4.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _becke88_lr4(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Section_parameters = None 8 | self.Scale_x = None 9 | self.Omega = None 10 | self._name = "BECKE88_LR" 11 | self._keywords = {'Omega': 'OMEGA', 'Scale_x': 'SCALE_X'} 12 | self._attributes = ['Section_parameters'] 13 | 14 | -------------------------------------------------------------------------------- /pycp2k/classes/_becke88_lr5.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _becke88_lr5(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Section_parameters = None 8 | self.Scale_x = None 9 | self.Omega = None 10 | self._name = "BECKE88_LR" 11 | self._keywords = {'Omega': 'OMEGA', 'Scale_x': 'SCALE_X'} 12 | self._attributes = ['Section_parameters'] 13 | 14 | -------------------------------------------------------------------------------- /pycp2k/classes/_beef1.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _beef1(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Section_parameters = None 8 | self.Scale_x = None 9 | self._name = "BEEF" 10 | self._keywords = {'Scale_x': 'SCALE_X'} 11 | self._attributes = ['Section_parameters'] 12 | 13 | -------------------------------------------------------------------------------- /pycp2k/classes/_beef2.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _beef2(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Section_parameters = None 8 | self.Scale_x = None 9 | self._name = "BEEF" 10 | self._keywords = {'Scale_x': 'SCALE_X'} 11 | self._attributes = ['Section_parameters'] 12 | 13 | -------------------------------------------------------------------------------- /pycp2k/classes/_beef3.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _beef3(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Section_parameters = None 8 | self.Scale_x = None 9 | self._name = "BEEF" 10 | self._keywords = {'Scale_x': 'SCALE_X'} 11 | self._attributes = ['Section_parameters'] 12 | 13 | -------------------------------------------------------------------------------- /pycp2k/classes/_beef4.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _beef4(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Section_parameters = None 8 | self.Scale_x = None 9 | self._name = "BEEF" 10 | self._keywords = {'Scale_x': 'SCALE_X'} 11 | self._attributes = ['Section_parameters'] 12 | 13 | -------------------------------------------------------------------------------- /pycp2k/classes/_beef5.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _beef5(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Section_parameters = None 8 | self.Scale_x = None 9 | self._name = "BEEF" 10 | self._keywords = {'Scale_x': 'SCALE_X'} 11 | self._attributes = ['Section_parameters'] 12 | 13 | -------------------------------------------------------------------------------- /pycp2k/classes/_beta1.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _beta1(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Nel = None 8 | self.L = None 9 | self.N = None 10 | self._name = "BETA" 11 | self._keywords = {'N': 'N', 'Nel': 'NEL', 'L': 'L'} 12 | 13 | -------------------------------------------------------------------------------- /pycp2k/classes/_bond1.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _bond1(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Atoms = None 8 | self.Kind = None 9 | self.K = None 10 | self.Cs = None 11 | self.R0 = None 12 | self._name = "BOND" 13 | self._keywords = {'Atoms': 'ATOMS', 'Cs': 'CS', 'Kind': 'KIND', 'K': 'K', 'R0': 'R0'} 14 | 15 | -------------------------------------------------------------------------------- /pycp2k/classes/_bond2.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _bond2(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Section_parameters = None 8 | self.Atoms = [] 9 | self._name = "BOND" 10 | self._repeated_keywords = {'Atoms': 'ATOMS'} 11 | self._attributes = ['Section_parameters'] 12 | 13 | -------------------------------------------------------------------------------- /pycp2k/classes/_bonds1.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _bonds1(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Default_keyword = [] 8 | self._name = "BONDS" 9 | self._repeated_default_keywords = {'Default_keyword': 'DEFAULT_KEYWORD'} 10 | self._attributes = ['Default_keyword'] 11 | 12 | -------------------------------------------------------------------------------- /pycp2k/classes/_box_displacements1.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _box_displacements1(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Rmvolume = None 8 | self.Rmcltrans = None 9 | self._name = "BOX_DISPLACEMENTS" 10 | self._keywords = {'Rmcltrans': 'RMCLTRANS', 'Rmvolume': 'RMVOLUME'} 11 | 12 | -------------------------------------------------------------------------------- /pycp2k/classes/_box_probabilities1.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _box_probabilities1(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Pmhmc_box = None 8 | self.Pmvol_box = None 9 | self.Pmclus_box = None 10 | self._name = "BOX_PROBABILITIES" 11 | self._keywords = {'Pmclus_box': 'PMCLUS_BOX', 'Pmvol_box': 'PMVOL_BOX', 'Pmhmc_box': 'PMHMC_BOX'} 12 | 13 | -------------------------------------------------------------------------------- /pycp2k/classes/_center1.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _center1(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Xyz = None 8 | self.Atom_list = None 9 | self.Weight_type = None 10 | self.Fixed = None 11 | self._name = "CENTER" 12 | self._keywords = {'Xyz': 'XYZ', 'Atom_list': 'ATOM_LIST', 'Fixed': 'FIXED', 'Weight_type': 'WEIGHT_TYPE'} 13 | 14 | -------------------------------------------------------------------------------- /pycp2k/classes/_center_coordinates1.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _center_coordinates1(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Section_parameters = None 8 | self.Center_point = None 9 | self._name = "CENTER_COORDINATES" 10 | self._keywords = {'Center_point': 'CENTER_POINT'} 11 | self._attributes = ['Section_parameters'] 12 | 13 | -------------------------------------------------------------------------------- /pycp2k/classes/_charge1.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _charge1(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Atom = None 8 | self.Charge = None 9 | self._name = "CHARGE" 10 | self._keywords = {'Atom': 'ATOM', 'Charge': 'CHARGE'} 11 | 12 | -------------------------------------------------------------------------------- /pycp2k/classes/_charge2.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _charge2(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Atom = None 8 | self.Charge = None 9 | self._name = "CHARGE" 10 | self._keywords = {'Atom': 'ATOM', 'Charge': 'CHARGE'} 11 | 12 | -------------------------------------------------------------------------------- /pycp2k/classes/_charge3.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _charge3(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Atom = None 8 | self.Charge = None 9 | self._name = "CHARGE" 10 | self._keywords = {'Atom': 'ATOM', 'Charge': 'CHARGE'} 11 | 12 | -------------------------------------------------------------------------------- /pycp2k/classes/_charges1.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _charges1(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Default_keyword = [] 8 | self._name = "CHARGES" 9 | self._repeated_default_keywords = {'Default_keyword': 'DEFAULT_KEYWORD'} 10 | self._attributes = ['Default_keyword'] 11 | 12 | -------------------------------------------------------------------------------- /pycp2k/classes/_chi1.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _chi1(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Default_keyword = [] 8 | self._name = "CHI" 9 | self._repeated_default_keywords = {'Default_keyword': 'DEFAULT_KEYWORD'} 10 | self._attributes = ['Default_keyword'] 11 | 12 | -------------------------------------------------------------------------------- /pycp2k/classes/_chi2.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _chi2(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Default_keyword = [] 8 | self._name = "CHI" 9 | self._repeated_default_keywords = {'Default_keyword': 'DEFAULT_KEYWORD'} 10 | self._attributes = ['Default_keyword'] 11 | 12 | -------------------------------------------------------------------------------- /pycp2k/classes/_chi3.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _chi3(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Default_keyword = [] 8 | self._name = "CHI" 9 | self._repeated_default_keywords = {'Default_keyword': 'DEFAULT_KEYWORD'} 10 | self._attributes = ['Default_keyword'] 11 | 12 | -------------------------------------------------------------------------------- /pycp2k/classes/_ci_neb1.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _ci_neb1(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Nsteps_it = None 8 | self._name = "CI_NEB" 9 | self._keywords = {'Nsteps_it': 'NSTEPS_IT'} 10 | 11 | -------------------------------------------------------------------------------- /pycp2k/classes/_colvar_func_info1.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _colvar_func_info1(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Default_keyword = [] 8 | self._name = "COLVAR_FUNC_INFO" 9 | self._repeated_default_keywords = {'Default_keyword': 'DEFAULT_KEYWORD'} 10 | self._attributes = ['Default_keyword'] 11 | 12 | -------------------------------------------------------------------------------- /pycp2k/classes/_colvar_func_info2.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _colvar_func_info2(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Default_keyword = [] 8 | self._name = "COLVAR_FUNC_INFO" 9 | self._repeated_default_keywords = {'Default_keyword': 'DEFAULT_KEYWORD'} 10 | self._attributes = ['Default_keyword'] 11 | 12 | -------------------------------------------------------------------------------- /pycp2k/classes/_colvar_func_info3.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _colvar_func_info3(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Default_keyword = [] 8 | self._name = "COLVAR_FUNC_INFO" 9 | self._repeated_default_keywords = {'Default_keyword': 'DEFAULT_KEYWORD'} 10 | self._attributes = ['Default_keyword'] 11 | 12 | -------------------------------------------------------------------------------- /pycp2k/classes/_colvar_func_info4.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _colvar_func_info4(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Default_keyword = [] 8 | self._name = "COLVAR_FUNC_INFO" 9 | self._repeated_default_keywords = {'Default_keyword': 'DEFAULT_KEYWORD'} 10 | self._attributes = ['Default_keyword'] 11 | 12 | -------------------------------------------------------------------------------- /pycp2k/classes/_colvar_restart1.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _colvar_restart1(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Default_keyword = [] 8 | self._name = "COLVAR_RESTART" 9 | self._repeated_default_keywords = {'Default_keyword': 'DEFAULT_KEYWORD'} 10 | self._attributes = ['Default_keyword'] 11 | 12 | -------------------------------------------------------------------------------- /pycp2k/classes/_constant_env1.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _constant_env1(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Start_step = None 8 | self.End_step = None 9 | self._name = "CONSTANT_ENV" 10 | self._keywords = {'End_step': 'END_STEP', 'Start_step': 'START_STEP'} 11 | 12 | -------------------------------------------------------------------------------- /pycp2k/classes/_constrain_exponents1.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _constrain_exponents1(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Scale = None 8 | self.Fermi_exp = None 9 | self._name = "CONSTRAIN_EXPONENTS" 10 | self._keywords = {'Scale': 'SCALE', 'Fermi_exp': 'FERMI_EXP'} 11 | 12 | -------------------------------------------------------------------------------- /pycp2k/classes/_coord1.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _coord1(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Default_keyword = [] 8 | self._name = "COORD" 9 | self._repeated_default_keywords = {'Default_keyword': 'DEFAULT_KEYWORD'} 10 | self._attributes = ['Default_keyword'] 11 | 12 | -------------------------------------------------------------------------------- /pycp2k/classes/_coord11.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _coord11(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Default_keyword = [] 8 | self._name = "COORD" 9 | self._repeated_default_keywords = {'Default_keyword': 'DEFAULT_KEYWORD'} 10 | self._attributes = ['Default_keyword'] 11 | 12 | -------------------------------------------------------------------------------- /pycp2k/classes/_coord12.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _coord12(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Default_keyword = [] 8 | self._name = "COORD" 9 | self._repeated_default_keywords = {'Default_keyword': 'DEFAULT_KEYWORD'} 10 | self._attributes = ['Default_keyword'] 11 | 12 | -------------------------------------------------------------------------------- /pycp2k/classes/_coord13.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _coord13(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Default_keyword = [] 8 | self._name = "COORD" 9 | self._repeated_default_keywords = {'Default_keyword': 'DEFAULT_KEYWORD'} 10 | self._attributes = ['Default_keyword'] 11 | 12 | -------------------------------------------------------------------------------- /pycp2k/classes/_coord14.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _coord14(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Default_keyword = [] 8 | self._name = "COORD" 9 | self._repeated_default_keywords = {'Default_keyword': 'DEFAULT_KEYWORD'} 10 | self._attributes = ['Default_keyword'] 11 | 12 | -------------------------------------------------------------------------------- /pycp2k/classes/_coord15.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _coord15(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Default_keyword = [] 8 | self._name = "COORD" 9 | self._repeated_default_keywords = {'Default_keyword': 'DEFAULT_KEYWORD'} 10 | self._attributes = ['Default_keyword'] 11 | 12 | -------------------------------------------------------------------------------- /pycp2k/classes/_coord16.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _coord16(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Default_keyword = [] 8 | self._name = "COORD" 9 | self._repeated_default_keywords = {'Default_keyword': 'DEFAULT_KEYWORD'} 10 | self._attributes = ['Default_keyword'] 11 | 12 | -------------------------------------------------------------------------------- /pycp2k/classes/_coord2.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _coord2(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Default_keyword = [] 8 | self._name = "COORD" 9 | self._repeated_default_keywords = {'Default_keyword': 'DEFAULT_KEYWORD'} 10 | self._attributes = ['Default_keyword'] 11 | 12 | -------------------------------------------------------------------------------- /pycp2k/classes/_coord3.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _coord3(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Default_keyword = [] 8 | self._name = "COORD" 9 | self._repeated_default_keywords = {'Default_keyword': 'DEFAULT_KEYWORD'} 10 | self._attributes = ['Default_keyword'] 11 | 12 | -------------------------------------------------------------------------------- /pycp2k/classes/_coord4.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _coord4(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Default_keyword = [] 8 | self._name = "COORD" 9 | self._repeated_default_keywords = {'Default_keyword': 'DEFAULT_KEYWORD'} 10 | self._attributes = ['Default_keyword'] 11 | 12 | -------------------------------------------------------------------------------- /pycp2k/classes/_coord5.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _coord5(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Default_keyword = [] 8 | self._name = "COORD" 9 | self._repeated_default_keywords = {'Default_keyword': 'DEFAULT_KEYWORD'} 10 | self._attributes = ['Default_keyword'] 11 | 12 | -------------------------------------------------------------------------------- /pycp2k/classes/_coord6.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _coord6(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Default_keyword = [] 8 | self._name = "COORD" 9 | self._repeated_default_keywords = {'Default_keyword': 'DEFAULT_KEYWORD'} 10 | self._attributes = ['Default_keyword'] 11 | 12 | -------------------------------------------------------------------------------- /pycp2k/classes/_coord7.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _coord7(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Default_keyword = [] 8 | self._name = "COORD" 9 | self._repeated_default_keywords = {'Default_keyword': 'DEFAULT_KEYWORD'} 10 | self._attributes = ['Default_keyword'] 11 | 12 | -------------------------------------------------------------------------------- /pycp2k/classes/_coord8.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _coord8(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Default_keyword = [] 8 | self._name = "COORD" 9 | self._repeated_default_keywords = {'Default_keyword': 'DEFAULT_KEYWORD'} 10 | self._attributes = ['Default_keyword'] 11 | 12 | -------------------------------------------------------------------------------- /pycp2k/classes/_coord9.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _coord9(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Default_keyword = [] 8 | self._name = "COORD" 9 | self._repeated_default_keywords = {'Default_keyword': 'DEFAULT_KEYWORD'} 10 | self._attributes = ['Default_keyword'] 11 | 12 | -------------------------------------------------------------------------------- /pycp2k/classes/_core_velocity1.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _core_velocity1(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Default_keyword = [] 8 | self._name = "CORE_VELOCITY" 9 | self._repeated_default_keywords = {'Default_keyword': 'DEFAULT_KEYWORD'} 10 | self._attributes = ['Default_keyword'] 11 | 12 | -------------------------------------------------------------------------------- /pycp2k/classes/_coulomb1.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _coulomb1(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Cutoff = None 8 | self.Rc_taper = None 9 | self.Rc_range = None 10 | self._name = "COULOMB" 11 | self._keywords = {'Rc_range': 'RC_RANGE', 'Cutoff': 'CUTOFF', 'Rc_taper': 'RC_TAPER'} 12 | 13 | -------------------------------------------------------------------------------- /pycp2k/classes/_coupling1.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _coupling1(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Coupling_parameter = None 8 | self._name = "COUPLING" 9 | self._keywords = {'Coupling_parameter': 'COUPLING_PARAMETER'} 10 | 11 | -------------------------------------------------------------------------------- /pycp2k/classes/_cs11.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _cs11(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Section_parameters = None 8 | self._name = "CS1" 9 | self._attributes = ['Section_parameters'] 10 | 11 | -------------------------------------------------------------------------------- /pycp2k/classes/_cs12.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _cs12(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Section_parameters = None 8 | self._name = "CS1" 9 | self._attributes = ['Section_parameters'] 10 | 11 | -------------------------------------------------------------------------------- /pycp2k/classes/_cs13.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _cs13(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Section_parameters = None 8 | self._name = "CS1" 9 | self._attributes = ['Section_parameters'] 10 | 11 | -------------------------------------------------------------------------------- /pycp2k/classes/_cs14.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _cs14(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Section_parameters = None 8 | self._name = "CS1" 9 | self._attributes = ['Section_parameters'] 10 | 11 | -------------------------------------------------------------------------------- /pycp2k/classes/_cs15.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _cs15(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Section_parameters = None 8 | self._name = "CS1" 9 | self._attributes = ['Section_parameters'] 10 | 11 | -------------------------------------------------------------------------------- /pycp2k/classes/_custom_env1.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _custom_env1(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Efield_file_name = None 8 | self.Timestep = None 9 | self._name = "CUSTOM_ENV" 10 | self._keywords = {'Efield_file_name': 'EFIELD_FILE_NAME', 'Timestep': 'TIMESTEP'} 11 | 12 | -------------------------------------------------------------------------------- /pycp2k/classes/_cutoff_calib1.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _cutoff_calib1(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Min = None 8 | self.Max = None 9 | self.Delta = None 10 | self.Eps = None 11 | self._name = "CUTOFF_CALIB" 12 | self._keywords = {'Delta': 'DELTA', 'Eps': 'EPS', 'Min': 'MIN', 'Max': 'MAX'} 13 | 14 | -------------------------------------------------------------------------------- /pycp2k/classes/_cutoff_calib2.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _cutoff_calib2(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Min = None 8 | self.Max = None 9 | self.Delta = None 10 | self.Eps = None 11 | self._name = "CUTOFF_CALIB" 12 | self._keywords = {'Delta': 'DELTA', 'Eps': 'EPS', 'Min': 'MIN', 'Max': 'MAX'} 13 | 14 | -------------------------------------------------------------------------------- /pycp2k/classes/_cutoff_calib3.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _cutoff_calib3(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Min = None 8 | self.Max = None 9 | self.Delta = None 10 | self.Eps = None 11 | self._name = "CUTOFF_CALIB" 12 | self._keywords = {'Delta': 'DELTA', 'Eps': 'EPS', 'Min': 'MIN', 'Max': 'MAX'} 13 | 14 | -------------------------------------------------------------------------------- /pycp2k/classes/_cutoff_calib4.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _cutoff_calib4(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Min = None 8 | self.Max = None 9 | self.Delta = None 10 | self.Eps = None 11 | self._name = "CUTOFF_CALIB" 12 | self._keywords = {'Delta': 'DELTA', 'Eps': 'EPS', 'Min': 'MIN', 'Max': 'MAX'} 13 | 14 | -------------------------------------------------------------------------------- /pycp2k/classes/_cutoff_calib5.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _cutoff_calib5(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Min = None 8 | self.Max = None 9 | self.Delta = None 10 | self.Eps = None 11 | self._name = "CUTOFF_CALIB" 12 | self._keywords = {'Delta': 'DELTA', 'Eps': 'EPS', 'Min': 'MIN', 'Max': 'MAX'} 13 | 14 | -------------------------------------------------------------------------------- /pycp2k/classes/_cutoff_calib6.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _cutoff_calib6(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Min = None 8 | self.Max = None 9 | self.Delta = None 10 | self.Eps = None 11 | self._name = "CUTOFF_CALIB" 12 | self._keywords = {'Delta': 'DELTA', 'Eps': 'EPS', 'Min': 'MIN', 'Max': 'MAX'} 13 | 14 | -------------------------------------------------------------------------------- /pycp2k/classes/_cutoff_calib7.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _cutoff_calib7(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Min = None 8 | self.Max = None 9 | self.Delta = None 10 | self.Eps = None 11 | self._name = "CUTOFF_CALIB" 12 | self._keywords = {'Delta': 'DELTA', 'Eps': 'EPS', 'Min': 'MIN', 'Max': 'MAX'} 13 | 14 | -------------------------------------------------------------------------------- /pycp2k/classes/_damping1.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _damping1(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Atom = None 8 | self.Type = None 9 | self.Order = None 10 | self.Bij = None 11 | self.Cij = None 12 | self._name = "DAMPING" 13 | self._keywords = {'Atom': 'ATOM', 'Cij': 'CIJ', 'Order': 'ORDER', 'Type': 'TYPE', 'Bij': 'BIJ'} 14 | 15 | -------------------------------------------------------------------------------- /pycp2k/classes/_dimer_vector1.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _dimer_vector1(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Default_keyword = [] 8 | self._name = "DIMER_VECTOR" 9 | self._repeated_default_keywords = {'Default_keyword': 'DEFAULT_KEYWORD'} 10 | self._attributes = ['Default_keyword'] 11 | 12 | -------------------------------------------------------------------------------- /pycp2k/classes/_dipole_moments1.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _dipole_moments1(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Dipole_form = None 8 | self.Reference = None 9 | self.Reference_point = None 10 | self._name = "DIPOLE_MOMENTS" 11 | self._keywords = {'Reference': 'REFERENCE', 'Dipole_form': 'DIPOLE_FORM', 'Reference_point': 'REFERENCE_POINT'} 12 | 13 | -------------------------------------------------------------------------------- /pycp2k/classes/_dipoles1.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _dipoles1(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Default_keyword = [] 8 | self._name = "DIPOLES" 9 | self._repeated_default_keywords = {'Default_keyword': 'DEFAULT_KEYWORD'} 10 | self._attributes = ['Default_keyword'] 11 | 12 | -------------------------------------------------------------------------------- /pycp2k/classes/_direct_canonical1.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _direct_canonical1(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Big_send = None 8 | self._name = "DIRECT_CANONICAL" 9 | self._keywords = {'Big_send': 'BIG_SEND'} 10 | 11 | -------------------------------------------------------------------------------- /pycp2k/classes/_direct_canonical2.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _direct_canonical2(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Big_send = None 8 | self._name = "DIRECT_CANONICAL" 9 | self._keywords = {'Big_send': 'BIG_SEND'} 10 | 11 | -------------------------------------------------------------------------------- /pycp2k/classes/_direct_canonical3.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _direct_canonical3(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Big_send = None 8 | self._name = "DIRECT_CANONICAL" 9 | self._keywords = {'Big_send': 'BIG_SEND'} 10 | 11 | -------------------------------------------------------------------------------- /pycp2k/classes/_direct_canonical4.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _direct_canonical4(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Big_send = None 8 | self._name = "DIRECT_CANONICAL" 9 | self._keywords = {'Big_send': 'BIG_SEND'} 10 | 11 | -------------------------------------------------------------------------------- /pycp2k/classes/_direct_canonical5.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _direct_canonical5(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Big_send = None 8 | self._name = "DIRECT_CANONICAL" 9 | self._keywords = {'Big_send': 'BIG_SEND'} 10 | 11 | -------------------------------------------------------------------------------- /pycp2k/classes/_driver1.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _driver1(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Unix = None 8 | self.Port = None 9 | self.Host = None 10 | self.Sleep_time = None 11 | self._name = "DRIVER" 12 | self._keywords = {'Host': 'HOST', 'Sleep_time': 'SLEEP_TIME', 'Port': 'PORT', 'Unix': 'UNIX'} 13 | 14 | -------------------------------------------------------------------------------- /pycp2k/classes/_dummy_atoms1.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _dummy_atoms1(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Atoms = None 8 | self._name = "DUMMY_ATOMS" 9 | self._keywords = {'Atoms': 'ATOMS'} 10 | 11 | -------------------------------------------------------------------------------- /pycp2k/classes/_dummy_atoms2.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _dummy_atoms2(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Atoms = None 8 | self._name = "DUMMY_ATOMS" 9 | self._keywords = {'Atoms': 'ATOMS'} 10 | 11 | -------------------------------------------------------------------------------- /pycp2k/classes/_dummy_atoms3.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _dummy_atoms3(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Atoms = None 8 | self._name = "DUMMY_ATOMS" 9 | self._keywords = {'Atoms': 'ATOMS'} 10 | 11 | -------------------------------------------------------------------------------- /pycp2k/classes/_ecp1.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _ecp1(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Default_keyword = [] 8 | self._name = "ECP" 9 | self._repeated_default_keywords = {'Default_keyword': 'DEFAULT_KEYWORD'} 10 | self._attributes = ['Default_keyword'] 11 | 12 | -------------------------------------------------------------------------------- /pycp2k/classes/_eip1.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | from ._print45 import _print45 3 | 4 | 5 | class _eip1(InputSection): 6 | def __init__(self): 7 | InputSection.__init__(self) 8 | self.Eip_model = None 9 | self.Eip_model = None 10 | self.PRINT = _print45() 11 | self._name = "EIP" 12 | self._keywords = {'Eip_model': 'EIP-MODEL'} 13 | self._subsections = {'PRINT': 'PRINT'} 14 | 15 | -------------------------------------------------------------------------------- /pycp2k/classes/_exchange1.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _exchange1(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Cutoff = None 8 | self.Rc_taper = None 9 | self.Rc_range = None 10 | self._name = "EXCHANGE" 11 | self._keywords = {'Rc_range': 'RC_RANGE', 'Cutoff': 'CUTOFF', 'Rc_taper': 'RC_TAPER'} 12 | 13 | -------------------------------------------------------------------------------- /pycp2k/classes/_exclude_ei_list1.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _exclude_ei_list1(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Bond = None 8 | self._name = "EXCLUDE_EI_LIST" 9 | self._keywords = {'Bond': 'BOND'} 10 | 11 | -------------------------------------------------------------------------------- /pycp2k/classes/_exclude_vdw_list1.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _exclude_vdw_list1(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Bond = None 8 | self._name = "EXCLUDE_VDW_LIST" 9 | self._keywords = {'Bond': 'BOND'} 10 | 11 | -------------------------------------------------------------------------------- /pycp2k/classes/_ext_lagrange_fs1.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _ext_lagrange_fs1(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Default_keyword = [] 8 | self._name = "EXT_LAGRANGE_FS" 9 | self._repeated_default_keywords = {'Default_keyword': 'DEFAULT_KEYWORD'} 10 | self._attributes = ['Default_keyword'] 11 | 12 | -------------------------------------------------------------------------------- /pycp2k/classes/_ext_lagrange_ss01.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _ext_lagrange_ss01(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Default_keyword = [] 8 | self._name = "EXT_LAGRANGE_SS0" 9 | self._repeated_default_keywords = {'Default_keyword': 'DEFAULT_KEYWORD'} 10 | self._attributes = ['Default_keyword'] 11 | 12 | -------------------------------------------------------------------------------- /pycp2k/classes/_ext_lagrange_ss1.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _ext_lagrange_ss1(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Default_keyword = [] 8 | self._name = "EXT_LAGRANGE_SS" 9 | self._repeated_default_keywords = {'Default_keyword': 'DEFAULT_KEYWORD'} 10 | self._attributes = ['Default_keyword'] 11 | 12 | -------------------------------------------------------------------------------- /pycp2k/classes/_ext_lagrange_vvp1.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _ext_lagrange_vvp1(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Default_keyword = [] 8 | self._name = "EXT_LAGRANGE_VVP" 9 | self._repeated_default_keywords = {'Default_keyword': 'DEFAULT_KEYWORD'} 10 | self._attributes = ['Default_keyword'] 11 | 12 | -------------------------------------------------------------------------------- /pycp2k/classes/_external_vxc1.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _external_vxc1(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.File_vxc = None 8 | self._name = "EXTERNAL_VXC" 9 | self._keywords = {'File_vxc': 'FILE_VXC'} 10 | 11 | -------------------------------------------------------------------------------- /pycp2k/classes/_external_vxc2.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _external_vxc2(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.File_vxc = None 8 | self.Grid_tol = None 9 | self._name = "EXTERNAL_VXC" 10 | self._keywords = {'Grid_tol': 'GRID_TOL', 'File_vxc': 'FILE_VXC'} 11 | 12 | -------------------------------------------------------------------------------- /pycp2k/classes/_extra_dof1.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _extra_dof1(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Default_keyword = None 8 | self._name = "EXTRA_DOF" 9 | self._default_keywords = {'Default_keyword': 'DEFAULT_KEYWORD'} 10 | self._attributes = ['Default_keyword'] 11 | 12 | -------------------------------------------------------------------------------- /pycp2k/classes/_fix_atom_restart1.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _fix_atom_restart1(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Default_keyword = [] 8 | self._name = "FIX_ATOM_RESTART" 9 | self._repeated_default_keywords = {'Default_keyword': 'DEFAULT_KEYWORD'} 10 | self._attributes = ['Default_keyword'] 11 | 12 | -------------------------------------------------------------------------------- /pycp2k/classes/_force1.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _force1(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Default_keyword = None 8 | self._name = "FORCE" 9 | self._default_keywords = {'Default_keyword': 'DEFAULT_KEYWORD'} 10 | self._attributes = ['Default_keyword'] 11 | 12 | -------------------------------------------------------------------------------- /pycp2k/classes/_force2.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _force2(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Default_keyword = None 8 | self._name = "FORCE" 9 | self._default_keywords = {'Default_keyword': 'DEFAULT_KEYWORD'} 10 | self._attributes = ['Default_keyword'] 11 | 12 | -------------------------------------------------------------------------------- /pycp2k/classes/_force3.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _force3(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Default_keyword = None 8 | self._name = "FORCE" 9 | self._default_keywords = {'Default_keyword': 'DEFAULT_KEYWORD'} 10 | self._attributes = ['Default_keyword'] 11 | 12 | -------------------------------------------------------------------------------- /pycp2k/classes/_force4.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _force4(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Default_keyword = None 8 | self._name = "FORCE" 9 | self._default_keywords = {'Default_keyword': 'DEFAULT_KEYWORD'} 10 | self._attributes = ['Default_keyword'] 11 | 12 | -------------------------------------------------------------------------------- /pycp2k/classes/_force5.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _force5(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Default_keyword = None 8 | self._name = "FORCE" 9 | self._default_keywords = {'Default_keyword': 'DEFAULT_KEYWORD'} 10 | self._attributes = ['Default_keyword'] 11 | 12 | -------------------------------------------------------------------------------- /pycp2k/classes/_force6.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _force6(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Default_keyword = [] 8 | self._name = "FORCE" 9 | self._repeated_default_keywords = {'Default_keyword': 'DEFAULT_KEYWORD'} 10 | self._attributes = ['Default_keyword'] 11 | 12 | -------------------------------------------------------------------------------- /pycp2k/classes/_fragment1.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _fragment1(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Section_parameters = None 8 | self.Default_keyword = [] 9 | self._name = "FRAGMENT" 10 | self._repeated_default_keywords = {'Default_keyword': 'DEFAULT_KEYWORD'} 11 | self._attributes = ['Section_parameters', 'Default_keyword'] 12 | 13 | -------------------------------------------------------------------------------- /pycp2k/classes/_fragment3.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _fragment3(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.List = [] 8 | self._name = "FRAGMENT" 9 | self._repeated_keywords = {'List': 'LIST'} 10 | 11 | -------------------------------------------------------------------------------- /pycp2k/classes/_fragment_energies1.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _fragment_energies1(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Default_keyword = [] 8 | self._name = "FRAGMENT_ENERGIES" 9 | self._repeated_default_keywords = {'Default_keyword': 'DEFAULT_KEYWORD'} 10 | self._attributes = ['Default_keyword'] 11 | 12 | -------------------------------------------------------------------------------- /pycp2k/classes/_frame1.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | from ._coord11 import _coord11 3 | 4 | 5 | class _frame1(InputSection): 6 | def __init__(self): 7 | InputSection.__init__(self) 8 | self.Coord_file_name = None 9 | self.COORD = _coord11() 10 | self._name = "FRAME" 11 | self._keywords = {'Coord_file_name': 'COORD_FILE_NAME'} 12 | self._subsections = {'COORD': 'COORD'} 13 | 14 | -------------------------------------------------------------------------------- /pycp2k/classes/_frame2.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | from ._coord12 import _coord12 3 | 4 | 5 | class _frame2(InputSection): 6 | def __init__(self): 7 | InputSection.__init__(self) 8 | self.Coord_file_name = None 9 | self.COORD = _coord12() 10 | self._name = "FRAME" 11 | self._keywords = {'Coord_file_name': 'COORD_FILE_NAME'} 12 | self._subsections = {'COORD': 'COORD'} 13 | 14 | -------------------------------------------------------------------------------- /pycp2k/classes/_frame3.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | from ._coord13 import _coord13 3 | 4 | 5 | class _frame3(InputSection): 6 | def __init__(self): 7 | InputSection.__init__(self) 8 | self.Coord_file_name = None 9 | self.COORD = _coord13() 10 | self._name = "FRAME" 11 | self._keywords = {'Coord_file_name': 'COORD_FILE_NAME'} 12 | self._subsections = {'COORD': 'COORD'} 13 | 14 | -------------------------------------------------------------------------------- /pycp2k/classes/_frame4.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | from ._coord14 import _coord14 3 | 4 | 5 | class _frame4(InputSection): 6 | def __init__(self): 7 | InputSection.__init__(self) 8 | self.Coord_file_name = None 9 | self.COORD = _coord14() 10 | self._name = "FRAME" 11 | self._keywords = {'Coord_file_name': 'COORD_FILE_NAME'} 12 | self._subsections = {'COORD': 'COORD'} 13 | 14 | -------------------------------------------------------------------------------- /pycp2k/classes/_frame5.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | from ._coord15 import _coord15 3 | 4 | 5 | class _frame5(InputSection): 6 | def __init__(self): 7 | InputSection.__init__(self) 8 | self.Coord_file_name = None 9 | self.COORD = _coord15() 10 | self._name = "FRAME" 11 | self._keywords = {'Coord_file_name': 'COORD_FILE_NAME'} 12 | self._subsections = {'COORD': 'COORD'} 13 | 14 | -------------------------------------------------------------------------------- /pycp2k/classes/_frame6.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | from ._coord16 import _coord16 3 | 4 | 5 | class _frame6(InputSection): 6 | def __init__(self): 7 | InputSection.__init__(self) 8 | self.Coord_file_name = None 9 | self.COORD = _coord16() 10 | self._name = "FRAME" 11 | self._keywords = {'Coord_file_name': 'COORD_FILE_NAME'} 12 | self._subsections = {'COORD': 'COORD'} 13 | 14 | -------------------------------------------------------------------------------- /pycp2k/classes/_ga1.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _ga1(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Ncells = None 8 | self._name = "GA" 9 | self._keywords = {'Ncells': 'NCELLS'} 10 | 11 | -------------------------------------------------------------------------------- /pycp2k/classes/_gaussian1.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _gaussian1(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Ww = None 8 | self.Sigma = None 9 | self._name = "GAUSSIAN" 10 | self._keywords = {'Sigma': 'SIGMA', 'Ww': 'WW'} 11 | 12 | -------------------------------------------------------------------------------- /pycp2k/classes/_gaussian_env1.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _gaussian_env1(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.T0 = None 8 | self.Sigma = None 9 | self._name = "GAUSSIAN_ENV" 10 | self._keywords = {'T0': 'T0', 'Sigma': 'SIGMA'} 11 | 12 | -------------------------------------------------------------------------------- /pycp2k/classes/_gth_potential1.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _gth_potential1(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Default_keyword = [] 8 | self._name = "GTH_POTENTIAL" 9 | self._repeated_default_keywords = {'Default_keyword': 'DEFAULT_KEYWORD'} 10 | self._attributes = ['Default_keyword'] 11 | 12 | -------------------------------------------------------------------------------- /pycp2k/classes/_hcth1.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _hcth1(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Section_parameters = None 8 | self.Parameter_set = None 9 | self._name = "HCTH" 10 | self._keywords = {'Parameter_set': 'PARAMETER_SET'} 11 | self._attributes = ['Section_parameters'] 12 | 13 | -------------------------------------------------------------------------------- /pycp2k/classes/_hcth2.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _hcth2(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Section_parameters = None 8 | self.Parameter_set = None 9 | self._name = "HCTH" 10 | self._keywords = {'Parameter_set': 'PARAMETER_SET'} 11 | self._attributes = ['Section_parameters'] 12 | 13 | -------------------------------------------------------------------------------- /pycp2k/classes/_hcth3.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _hcth3(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Section_parameters = None 8 | self.Parameter_set = None 9 | self._name = "HCTH" 10 | self._keywords = {'Parameter_set': 'PARAMETER_SET'} 11 | self._attributes = ['Section_parameters'] 12 | 13 | -------------------------------------------------------------------------------- /pycp2k/classes/_hcth4.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _hcth4(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Section_parameters = None 8 | self.Parameter_set = None 9 | self._name = "HCTH" 10 | self._keywords = {'Parameter_set': 'PARAMETER_SET'} 11 | self._attributes = ['Section_parameters'] 12 | 13 | -------------------------------------------------------------------------------- /pycp2k/classes/_hcth5.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _hcth5(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Section_parameters = None 8 | self.Parameter_set = None 9 | self._name = "HCTH" 10 | self._keywords = {'Parameter_set': 'PARAMETER_SET'} 11 | self._attributes = ['Section_parameters'] 12 | 13 | -------------------------------------------------------------------------------- /pycp2k/classes/_history2.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _history2(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Energy_precision = None 8 | self.Fingerprint_precision = None 9 | self._name = "HISTORY" 10 | self._keywords = {'Energy_precision': 'ENERGY_PRECISION', 'Fingerprint_precision': 'FINGERPRINT_PRECISION'} 11 | 12 | -------------------------------------------------------------------------------- /pycp2k/classes/_improper1.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _improper1(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Atoms = None 8 | self.Kind = None 9 | self.K = None 10 | self.Phi0 = None 11 | self._name = "IMPROPER" 12 | self._keywords = {'Atoms': 'ATOMS', 'Kind': 'KIND', 'K': 'K', 'Phi0': 'PHI0'} 13 | 14 | -------------------------------------------------------------------------------- /pycp2k/classes/_improper2.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _improper2(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Section_parameters = None 8 | self.Atoms = [] 9 | self._name = "IMPROPER" 10 | self._repeated_keywords = {'Atoms': 'ATOMS'} 11 | self._attributes = ['Section_parameters'] 12 | 13 | -------------------------------------------------------------------------------- /pycp2k/classes/_impropers1.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _impropers1(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Default_keyword = [] 8 | self._name = "IMPROPERS" 9 | self._repeated_default_keywords = {'Default_keyword': 'DEFAULT_KEYWORD'} 10 | self._attributes = ['Default_keyword'] 11 | 12 | -------------------------------------------------------------------------------- /pycp2k/classes/_initial_vibration1.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _initial_vibration1(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Vib_eigs_file_name = None 8 | self.Phase = None 9 | self._name = "INITIAL_VIBRATION" 10 | self._keywords = {'Vib_eigs_file_name': 'VIB_EIGS_FILE_NAME', 'Phase': 'PHASE'} 11 | 12 | -------------------------------------------------------------------------------- /pycp2k/classes/_involved_atoms1.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _involved_atoms1(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Range = None 8 | self.Involved_atoms = None 9 | self._name = "INVOLVED_ATOMS" 10 | self._keywords = {'Involved_atoms': 'INVOLVED_ATOMS', 'Range': 'RANGE'} 11 | 12 | -------------------------------------------------------------------------------- /pycp2k/classes/_ipbv1.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _ipbv1(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Atoms = None 8 | self.Rcut = None 9 | self.Rmin = None 10 | self.Rmax = None 11 | self._name = "IPBV" 12 | self._keywords = {'Atoms': 'ATOMS', 'Rmax': 'RMAX', 'Rmin': 'RMIN', 'Rcut': 'RCUT'} 13 | 14 | -------------------------------------------------------------------------------- /pycp2k/classes/_isolated_atoms1.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _isolated_atoms1(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.List = [] 8 | self._name = "ISOLATED_ATOMS" 9 | self._repeated_keywords = {'List': 'LIST'} 10 | 11 | -------------------------------------------------------------------------------- /pycp2k/classes/_ke_gga1.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _ke_gga1(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Section_parameters = None 8 | self.Functional = None 9 | self._name = "KE_GGA" 10 | self._keywords = {'Functional': 'FUNCTIONAL'} 11 | self._attributes = ['Section_parameters'] 12 | 13 | -------------------------------------------------------------------------------- /pycp2k/classes/_ke_gga2.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _ke_gga2(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Section_parameters = None 8 | self.Functional = None 9 | self._name = "KE_GGA" 10 | self._keywords = {'Functional': 'FUNCTIONAL'} 11 | self._attributes = ['Section_parameters'] 12 | 13 | -------------------------------------------------------------------------------- /pycp2k/classes/_ke_gga3.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _ke_gga3(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Section_parameters = None 8 | self.Functional = None 9 | self._name = "KE_GGA" 10 | self._keywords = {'Functional': 'FUNCTIONAL'} 11 | self._attributes = ['Section_parameters'] 12 | 13 | -------------------------------------------------------------------------------- /pycp2k/classes/_ke_gga4.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _ke_gga4(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Section_parameters = None 8 | self.Functional = None 9 | self._name = "KE_GGA" 10 | self._keywords = {'Functional': 'FUNCTIONAL'} 11 | self._attributes = ['Section_parameters'] 12 | 13 | -------------------------------------------------------------------------------- /pycp2k/classes/_ke_gga5.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _ke_gga5(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Section_parameters = None 8 | self.Functional = None 9 | self._name = "KE_GGA" 10 | self._keywords = {'Functional': 'FUNCTIONAL'} 11 | self._attributes = ['Section_parameters'] 12 | 13 | -------------------------------------------------------------------------------- /pycp2k/classes/_kg_potential1.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _kg_potential1(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Default_keyword = [] 8 | self._name = "KG_POTENTIAL" 9 | self._repeated_default_keywords = {'Default_keyword': 'DEFAULT_KEYWORD'} 10 | self._attributes = ['Default_keyword'] 11 | 12 | -------------------------------------------------------------------------------- /pycp2k/classes/_kpoint_set1.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _kpoint_set1(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Special_point = [] 8 | self.Npoints = None 9 | self.Units = None 10 | self._name = "KPOINT_SET" 11 | self._keywords = {'Units': 'UNITS', 'Npoints': 'NPOINTS'} 12 | self._repeated_keywords = {'Special_point': 'SPECIAL_POINT'} 13 | 14 | -------------------------------------------------------------------------------- /pycp2k/classes/_ldos1.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _ldos1(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Components = None 8 | self.List = [] 9 | self._name = "LDOS" 10 | self._keywords = {'Components': 'COMPONENTS'} 11 | self._repeated_keywords = {'List': 'LIST'} 12 | 13 | -------------------------------------------------------------------------------- /pycp2k/classes/_ldos2.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _ldos2(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Components = None 8 | self.List = [] 9 | self._name = "LDOS" 10 | self._keywords = {'Components': 'COMPONENTS'} 11 | self._repeated_keywords = {'List': 'LIST'} 12 | 13 | -------------------------------------------------------------------------------- /pycp2k/classes/_linear1.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _linear1(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Lambda = None 8 | self._name = "LINEAR" 9 | self._keywords = {'Lambda': 'LAMBDA'} 10 | 11 | -------------------------------------------------------------------------------- /pycp2k/classes/_low_spin_roks1.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _low_spin_roks1(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Energy_scaling = None 8 | self.Spin_configuration = [] 9 | self._name = "LOW_SPIN_ROKS" 10 | self._keywords = {'Energy_scaling': 'ENERGY_SCALING'} 11 | self._repeated_keywords = {'Spin_configuration': 'SPIN_CONFIGURATION'} 12 | 13 | -------------------------------------------------------------------------------- /pycp2k/classes/_lr_correction1.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _lr_correction1(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Cutoff = None 8 | self.Rc_taper = None 9 | self.Rc_range = None 10 | self._name = "LR_CORRECTION" 11 | self._keywords = {'Rc_range': 'RC_RANGE', 'Cutoff': 'CUTOFF', 'Rc_taper': 'RC_TAPER'} 12 | 13 | -------------------------------------------------------------------------------- /pycp2k/classes/_lyp1.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _lyp1(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Section_parameters = None 8 | self.Scale_c = None 9 | self._name = "LYP" 10 | self._keywords = {'Scale_c': 'SCALE_C'} 11 | self._attributes = ['Section_parameters'] 12 | 13 | -------------------------------------------------------------------------------- /pycp2k/classes/_lyp2.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _lyp2(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Section_parameters = None 8 | self.Scale_c = None 9 | self._name = "LYP" 10 | self._keywords = {'Scale_c': 'SCALE_C'} 11 | self._attributes = ['Section_parameters'] 12 | 13 | -------------------------------------------------------------------------------- /pycp2k/classes/_lyp3.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _lyp3(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Section_parameters = None 8 | self.Scale_c = None 9 | self._name = "LYP" 10 | self._keywords = {'Scale_c': 'SCALE_C'} 11 | self._attributes = ['Section_parameters'] 12 | 13 | -------------------------------------------------------------------------------- /pycp2k/classes/_lyp4.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _lyp4(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Section_parameters = None 8 | self.Scale_c = None 9 | self._name = "LYP" 10 | self._keywords = {'Scale_c': 'SCALE_C'} 11 | self._attributes = ['Section_parameters'] 12 | 13 | -------------------------------------------------------------------------------- /pycp2k/classes/_lyp5.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _lyp5(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Section_parameters = None 8 | self.Scale_c = None 9 | self._name = "LYP" 10 | self._keywords = {'Scale_c': 'SCALE_C'} 11 | self._attributes = ['Section_parameters'] 12 | 13 | -------------------------------------------------------------------------------- /pycp2k/classes/_lyp_adiabatic1.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _lyp_adiabatic1(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Section_parameters = None 8 | self.Lambda = None 9 | self._name = "LYP_ADIABATIC" 10 | self._keywords = {'Lambda': 'LAMBDA'} 11 | self._attributes = ['Section_parameters'] 12 | 13 | -------------------------------------------------------------------------------- /pycp2k/classes/_lyp_adiabatic2.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _lyp_adiabatic2(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Section_parameters = None 8 | self.Lambda = None 9 | self._name = "LYP_ADIABATIC" 10 | self._keywords = {'Lambda': 'LAMBDA'} 11 | self._attributes = ['Section_parameters'] 12 | 13 | -------------------------------------------------------------------------------- /pycp2k/classes/_lyp_adiabatic3.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _lyp_adiabatic3(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Section_parameters = None 8 | self.Lambda = None 9 | self._name = "LYP_ADIABATIC" 10 | self._keywords = {'Lambda': 'LAMBDA'} 11 | self._attributes = ['Section_parameters'] 12 | 13 | -------------------------------------------------------------------------------- /pycp2k/classes/_lyp_adiabatic4.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _lyp_adiabatic4(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Section_parameters = None 8 | self.Lambda = None 9 | self._name = "LYP_ADIABATIC" 10 | self._keywords = {'Lambda': 'LAMBDA'} 11 | self._attributes = ['Section_parameters'] 12 | 13 | -------------------------------------------------------------------------------- /pycp2k/classes/_lyp_adiabatic5.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _lyp_adiabatic5(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Section_parameters = None 8 | self.Lambda = None 9 | self._name = "LYP_ADIABATIC" 10 | self._keywords = {'Lambda': 'LAMBDA'} 11 | self._attributes = ['Section_parameters'] 12 | 13 | -------------------------------------------------------------------------------- /pycp2k/classes/_m_sampling1.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _m_sampling1(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Distribution_type = None 8 | self.M_value = None 9 | self.M_ratio = None 10 | self._name = "M-SAMPLING" 11 | self._keywords = {'Distribution_type': 'DISTRIBUTION-TYPE', 'M_value': 'M-VALUE', 'M_ratio': 'M-RATIO'} 12 | 13 | -------------------------------------------------------------------------------- /pycp2k/classes/_mass1.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _mass1(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Default_keyword = None 8 | self._name = "MASS" 9 | self._default_keywords = {'Default_keyword': 'DEFAULT_KEYWORD'} 10 | self._attributes = ['Default_keyword'] 11 | 12 | -------------------------------------------------------------------------------- /pycp2k/classes/_mass2.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _mass2(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Default_keyword = None 8 | self._name = "MASS" 9 | self._default_keywords = {'Default_keyword': 'DEFAULT_KEYWORD'} 10 | self._attributes = ['Default_keyword'] 11 | 12 | -------------------------------------------------------------------------------- /pycp2k/classes/_mass3.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _mass3(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Default_keyword = [] 8 | self._name = "MASS" 9 | self._repeated_default_keywords = {'Default_keyword': 'DEFAULT_KEYWORD'} 10 | self._attributes = ['Default_keyword'] 11 | 12 | -------------------------------------------------------------------------------- /pycp2k/classes/_mass4.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _mass4(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Default_keyword = None 8 | self._name = "MASS" 9 | self._default_keywords = {'Default_keyword': 'DEFAULT_KEYWORD'} 10 | self._attributes = ['Default_keyword'] 11 | 12 | -------------------------------------------------------------------------------- /pycp2k/classes/_mass5.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _mass5(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Default_keyword = [] 8 | self._name = "MASS" 9 | self._repeated_default_keywords = {'Default_keyword': 'DEFAULT_KEYWORD'} 10 | self._attributes = ['Default_keyword'] 11 | 12 | -------------------------------------------------------------------------------- /pycp2k/classes/_mass6.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _mass6(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Default_keyword = None 8 | self._name = "MASS" 9 | self._default_keywords = {'Default_keyword': 'DEFAULT_KEYWORD'} 10 | self._attributes = ['Default_keyword'] 11 | 12 | -------------------------------------------------------------------------------- /pycp2k/classes/_mass7.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _mass7(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Default_keyword = [] 8 | self._name = "MASS" 9 | self._repeated_default_keywords = {'Default_keyword': 'DEFAULT_KEYWORD'} 10 | self._attributes = ['Default_keyword'] 11 | 12 | -------------------------------------------------------------------------------- /pycp2k/classes/_mass8.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _mass8(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Default_keyword = None 8 | self._name = "MASS" 9 | self._default_keywords = {'Default_keyword': 'DEFAULT_KEYWORD'} 10 | self._attributes = ['Default_keyword'] 11 | 12 | -------------------------------------------------------------------------------- /pycp2k/classes/_mass9.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _mass9(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Default_keyword = None 8 | self._name = "MASS" 9 | self._default_keywords = {'Default_keyword': 'DEFAULT_KEYWORD'} 10 | self._attributes = ['Default_keyword'] 11 | 12 | -------------------------------------------------------------------------------- /pycp2k/classes/_memory3.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _memory3(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Eps_storage = None 8 | self.Max_memory = None 9 | self.Compress = None 10 | self._name = "MEMORY" 11 | self._keywords = {'Compress': 'COMPRESS', 'Max_memory': 'MAX_MEMORY', 'Eps_storage': 'EPS_STORAGE'} 12 | 13 | -------------------------------------------------------------------------------- /pycp2k/classes/_mm_kind1.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _mm_kind1(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Section_parameters = None 8 | self.Radius = None 9 | self.Corr_radius = None 10 | self._name = "MM_KIND" 11 | self._keywords = {'Radius': 'RADIUS', 'Corr_radius': 'CORR_RADIUS'} 12 | self._attributes = ['Section_parameters'] 13 | 14 | -------------------------------------------------------------------------------- /pycp2k/classes/_move_updates1.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _move_updates1(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Iupvolume = None 8 | self.Iuptrans = None 9 | self.Iupcltrans = None 10 | self._name = "MOVE_UPDATES" 11 | self._keywords = {'Iupvolume': 'IUPVOLUME', 'Iuptrans': 'IUPTRANS', 'Iupcltrans': 'IUPCLTRANS'} 12 | 13 | -------------------------------------------------------------------------------- /pycp2k/classes/_mt1.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _mt1(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Alpha = None 8 | self.Rel_cutoff = None 9 | self._name = "MT" 10 | self._keywords = {'Alpha': 'ALPHA', 'Rel_cutoff': 'REL_CUTOFF'} 11 | 12 | -------------------------------------------------------------------------------- /pycp2k/classes/_mt2.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _mt2(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Alpha = None 8 | self.Rel_cutoff = None 9 | self._name = "MT" 10 | self._keywords = {'Alpha': 'ALPHA', 'Rel_cutoff': 'REL_CUTOFF'} 11 | 12 | -------------------------------------------------------------------------------- /pycp2k/classes/_mt3.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _mt3(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Alpha = None 8 | self.Rel_cutoff = None 9 | self._name = "MT" 10 | self._keywords = {'Alpha': 'ALPHA', 'Rel_cutoff': 'REL_CUTOFF'} 11 | 12 | -------------------------------------------------------------------------------- /pycp2k/classes/_mulliken_restraint1.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _mulliken_restraint1(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Strength = None 8 | self.Target = None 9 | self.Atoms = None 10 | self._name = "MULLIKEN_RESTRAINT" 11 | self._keywords = {'Atoms': 'ATOMS', 'Strength': 'STRENGTH', 'Target': 'TARGET'} 12 | 13 | -------------------------------------------------------------------------------- /pycp2k/classes/_multiple_force_evals1.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _multiple_force_evals1(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Force_eval_order = None 8 | self.Multiple_subsys = None 9 | self._name = "MULTIPLE_FORCE_EVALS" 10 | self._keywords = {'Multiple_subsys': 'MULTIPLE_SUBSYS', 'Force_eval_order': 'FORCE_EVAL_ORDER'} 11 | 12 | -------------------------------------------------------------------------------- /pycp2k/classes/_normalmode1.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _normalmode1(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Q_centroid = None 8 | self.Q_bead = None 9 | self.Modefactor = None 10 | self._name = "NORMALMODE" 11 | self._keywords = {'Q_bead': 'Q_BEAD', 'Q_centroid': 'Q_CENTROID', 'Modefactor': 'MODEFACTOR'} 12 | 13 | -------------------------------------------------------------------------------- /pycp2k/classes/_num2pnt1.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _num2pnt1(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Max_allowed_step = None 8 | self.Linmin_grad_only = None 9 | self._name = "2PNT" 10 | self._keywords = {'Max_allowed_step': 'MAX_ALLOWED_STEP', 'Linmin_grad_only': 'LINMIN_GRAD_ONLY'} 11 | 12 | -------------------------------------------------------------------------------- /pycp2k/classes/_num2pnt2.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _num2pnt2(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Max_allowed_step = None 8 | self.Linmin_grad_only = None 9 | self._name = "2PNT" 10 | self._keywords = {'Max_allowed_step': 'MAX_ALLOWED_STEP', 'Linmin_grad_only': 'LINMIN_GRAD_ONLY'} 11 | 12 | -------------------------------------------------------------------------------- /pycp2k/classes/_num2pnt3.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _num2pnt3(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Max_allowed_step = None 8 | self.Linmin_grad_only = None 9 | self._name = "2PNT" 10 | self._keywords = {'Max_allowed_step': 'MAX_ALLOWED_STEP', 'Linmin_grad_only': 'LINMIN_GRAD_ONLY'} 11 | 12 | -------------------------------------------------------------------------------- /pycp2k/classes/_num2pnt4.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _num2pnt4(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Max_allowed_step = None 8 | self.Linmin_grad_only = None 9 | self._name = "2PNT" 10 | self._keywords = {'Max_allowed_step': 'MAX_ALLOWED_STEP', 'Linmin_grad_only': 'LINMIN_GRAD_ONLY'} 11 | 12 | -------------------------------------------------------------------------------- /pycp2k/classes/_opbend1.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _opbend1(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Atoms = None 8 | self.Kind = None 9 | self.K = None 10 | self.Phi0 = None 11 | self._name = "OPBEND" 12 | self._keywords = {'Atoms': 'ATOMS', 'Kind': 'KIND', 'K': 'K', 'Phi0': 'PHI0'} 13 | 14 | -------------------------------------------------------------------------------- /pycp2k/classes/_optimization1.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _optimization1(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Accuracy = None 8 | self.Step_size = None 9 | self.Max_fun = None 10 | self._name = "OPTIMIZATION" 11 | self._keywords = {'Accuracy': 'ACCURACY', 'Max_fun': 'MAX_FUN', 'Step_size': 'STEP_SIZE'} 12 | 13 | -------------------------------------------------------------------------------- /pycp2k/classes/_p86c1.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _p86c1(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Section_parameters = None 8 | self.Scale_c = None 9 | self._name = "P86C" 10 | self._keywords = {'Scale_c': 'SCALE_C'} 11 | self._attributes = ['Section_parameters'] 12 | 13 | -------------------------------------------------------------------------------- /pycp2k/classes/_p86c2.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _p86c2(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Section_parameters = None 8 | self.Scale_c = None 9 | self._name = "P86C" 10 | self._keywords = {'Scale_c': 'SCALE_C'} 11 | self._attributes = ['Section_parameters'] 12 | 13 | -------------------------------------------------------------------------------- /pycp2k/classes/_p86c3.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _p86c3(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Section_parameters = None 8 | self.Scale_c = None 9 | self._name = "P86C" 10 | self._keywords = {'Scale_c': 'SCALE_C'} 11 | self._attributes = ['Section_parameters'] 12 | 13 | -------------------------------------------------------------------------------- /pycp2k/classes/_p86c4.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _p86c4(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Section_parameters = None 8 | self.Scale_c = None 9 | self._name = "P86C" 10 | self._keywords = {'Scale_c': 'SCALE_C'} 11 | self._attributes = ['Section_parameters'] 12 | 13 | -------------------------------------------------------------------------------- /pycp2k/classes/_p86c5.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _p86c5(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Section_parameters = None 8 | self.Scale_c = None 9 | self._name = "P86C" 10 | self._keywords = {'Scale_c': 'SCALE_C'} 11 | self._attributes = ['Section_parameters'] 12 | 13 | -------------------------------------------------------------------------------- /pycp2k/classes/_pade1.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _pade1(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Section_parameters = None 8 | self._name = "PADE" 9 | self._attributes = ['Section_parameters'] 10 | 11 | -------------------------------------------------------------------------------- /pycp2k/classes/_pade2.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _pade2(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Section_parameters = None 8 | self._name = "PADE" 9 | self._attributes = ['Section_parameters'] 10 | 11 | -------------------------------------------------------------------------------- /pycp2k/classes/_pade3.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _pade3(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Section_parameters = None 8 | self._name = "PADE" 9 | self._attributes = ['Section_parameters'] 10 | 11 | -------------------------------------------------------------------------------- /pycp2k/classes/_pade4.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _pade4(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Section_parameters = None 8 | self._name = "PADE" 9 | self._attributes = ['Section_parameters'] 10 | 11 | -------------------------------------------------------------------------------- /pycp2k/classes/_pade5.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _pade5(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Section_parameters = None 8 | self._name = "PADE" 9 | self._attributes = ['Section_parameters'] 10 | 11 | -------------------------------------------------------------------------------- /pycp2k/classes/_pao_descriptor1.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _pao_descriptor1(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Beta = None 8 | self.Screening = None 9 | self.Weight = None 10 | self._name = "PAO_DESCRIPTOR" 11 | self._keywords = {'Screening': 'SCREENING', 'Weight': 'WEIGHT', 'Beta': 'BETA'} 12 | 13 | -------------------------------------------------------------------------------- /pycp2k/classes/_periodic1.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _periodic1(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Number_of_shells = None 8 | self._name = "PERIODIC" 9 | self._keywords = {'Number_of_shells': 'NUMBER_OF_SHELLS'} 10 | 11 | -------------------------------------------------------------------------------- /pycp2k/classes/_periodic11.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _periodic11(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Number_of_shells = None 8 | self._name = "PERIODIC" 9 | self._keywords = {'Number_of_shells': 'NUMBER_OF_SHELLS'} 10 | 11 | -------------------------------------------------------------------------------- /pycp2k/classes/_periodic12.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _periodic12(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Number_of_shells = None 8 | self._name = "PERIODIC" 9 | self._keywords = {'Number_of_shells': 'NUMBER_OF_SHELLS'} 10 | 11 | -------------------------------------------------------------------------------- /pycp2k/classes/_periodic14.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _periodic14(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Number_of_shells = None 8 | self._name = "PERIODIC" 9 | self._keywords = {'Number_of_shells': 'NUMBER_OF_SHELLS'} 10 | 11 | -------------------------------------------------------------------------------- /pycp2k/classes/_periodic15.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _periodic15(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Number_of_shells = None 8 | self._name = "PERIODIC" 9 | self._keywords = {'Number_of_shells': 'NUMBER_OF_SHELLS'} 10 | 11 | -------------------------------------------------------------------------------- /pycp2k/classes/_periodic2.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _periodic2(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Number_of_shells = None 8 | self._name = "PERIODIC" 9 | self._keywords = {'Number_of_shells': 'NUMBER_OF_SHELLS'} 10 | 11 | -------------------------------------------------------------------------------- /pycp2k/classes/_periodic4.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _periodic4(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Number_of_shells = None 8 | self._name = "PERIODIC" 9 | self._keywords = {'Number_of_shells': 'NUMBER_OF_SHELLS'} 10 | 11 | -------------------------------------------------------------------------------- /pycp2k/classes/_periodic5.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _periodic5(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Number_of_shells = None 8 | self._name = "PERIODIC" 9 | self._keywords = {'Number_of_shells': 'NUMBER_OF_SHELLS'} 10 | 11 | -------------------------------------------------------------------------------- /pycp2k/classes/_periodic7.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _periodic7(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Number_of_shells = None 8 | self._name = "PERIODIC" 9 | self._keywords = {'Number_of_shells': 'NUMBER_OF_SHELLS'} 10 | 11 | -------------------------------------------------------------------------------- /pycp2k/classes/_periodic8.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _periodic8(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Number_of_shells = None 8 | self._name = "PERIODIC" 9 | self._keywords = {'Number_of_shells': 'NUMBER_OF_SHELLS'} 10 | 11 | -------------------------------------------------------------------------------- /pycp2k/classes/_perm1.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _perm1(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Default_keyword = [] 8 | self._name = "PERM" 9 | self._repeated_default_keywords = {'Default_keyword': 'DEFAULT_KEYWORD'} 10 | self._attributes = ['Default_keyword'] 11 | 12 | -------------------------------------------------------------------------------- /pycp2k/classes/_pile1.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | from ._rng_init8 import _rng_init8 3 | 4 | 5 | class _pile1(InputSection): 6 | def __init__(self): 7 | InputSection.__init__(self) 8 | self.Tau = None 9 | self.Lambda = None 10 | self.RNG_INIT = _rng_init8() 11 | self._name = "PILE" 12 | self._keywords = {'Tau': 'TAU', 'Lambda': 'LAMBDA'} 13 | self._subsections = {'RNG_INIT': 'RNG_INIT'} 14 | 15 | -------------------------------------------------------------------------------- /pycp2k/classes/_plane1.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _plane1(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Def_type = None 8 | self.Atoms = None 9 | self.Normal_vector = None 10 | self._name = "PLANE" 11 | self._keywords = {'Def_type': 'DEF_TYPE', 'Atoms': 'ATOMS', 'Normal_vector': 'NORMAL_VECTOR'} 12 | 13 | -------------------------------------------------------------------------------- /pycp2k/classes/_plane2.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _plane2(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Def_type = None 8 | self.Atoms = None 9 | self.Normal_vector = None 10 | self._name = "PLANE" 11 | self._keywords = {'Def_type': 'DEF_TYPE', 'Atoms': 'ATOMS', 'Normal_vector': 'NORMAL_VECTOR'} 12 | 13 | -------------------------------------------------------------------------------- /pycp2k/classes/_plane3.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _plane3(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Def_type = None 8 | self.Atoms = None 9 | self.Normal_vector = None 10 | self._name = "PLANE" 11 | self._keywords = {'Def_type': 'DEF_TYPE', 'Atoms': 'ATOMS', 'Normal_vector': 'NORMAL_VECTOR'} 12 | 13 | -------------------------------------------------------------------------------- /pycp2k/classes/_plane4.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _plane4(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Def_type = None 8 | self.Atoms = None 9 | self.Normal_vector = None 10 | self._name = "PLANE" 11 | self._keywords = {'Def_type': 'DEF_TYPE', 'Atoms': 'ATOMS', 'Normal_vector': 'NORMAL_VECTOR'} 12 | 13 | -------------------------------------------------------------------------------- /pycp2k/classes/_point1.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _point1(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Type = None 8 | self.Atoms = [] 9 | self.Weights = [] 10 | self.Xyz = None 11 | self._name = "POINT" 12 | self._keywords = {'Xyz': 'XYZ', 'Type': 'TYPE'} 13 | self._repeated_keywords = {'Atoms': 'ATOMS', 'Weights': 'WEIGHTS'} 14 | 15 | -------------------------------------------------------------------------------- /pycp2k/classes/_point10.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _point10(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Type = None 8 | self.Atoms = [] 9 | self.Weights = [] 10 | self.Xyz = None 11 | self._name = "POINT" 12 | self._keywords = {'Xyz': 'XYZ', 'Type': 'TYPE'} 13 | self._repeated_keywords = {'Atoms': 'ATOMS', 'Weights': 'WEIGHTS'} 14 | 15 | -------------------------------------------------------------------------------- /pycp2k/classes/_point11.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _point11(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Type = None 8 | self.Atoms = [] 9 | self.Weights = [] 10 | self.Xyz = None 11 | self._name = "POINT" 12 | self._keywords = {'Xyz': 'XYZ', 'Type': 'TYPE'} 13 | self._repeated_keywords = {'Atoms': 'ATOMS', 'Weights': 'WEIGHTS'} 14 | 15 | -------------------------------------------------------------------------------- /pycp2k/classes/_point12.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _point12(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Type = None 8 | self.Atoms = [] 9 | self.Weights = [] 10 | self.Xyz = None 11 | self._name = "POINT" 12 | self._keywords = {'Xyz': 'XYZ', 'Type': 'TYPE'} 13 | self._repeated_keywords = {'Atoms': 'ATOMS', 'Weights': 'WEIGHTS'} 14 | 15 | -------------------------------------------------------------------------------- /pycp2k/classes/_point13.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _point13(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Type = None 8 | self.Atoms = [] 9 | self.Weights = [] 10 | self.Xyz = None 11 | self._name = "POINT" 12 | self._keywords = {'Xyz': 'XYZ', 'Type': 'TYPE'} 13 | self._repeated_keywords = {'Atoms': 'ATOMS', 'Weights': 'WEIGHTS'} 14 | 15 | -------------------------------------------------------------------------------- /pycp2k/classes/_point14.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _point14(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Type = None 8 | self.Atoms = [] 9 | self.Weights = [] 10 | self.Xyz = None 11 | self._name = "POINT" 12 | self._keywords = {'Xyz': 'XYZ', 'Type': 'TYPE'} 13 | self._repeated_keywords = {'Atoms': 'ATOMS', 'Weights': 'WEIGHTS'} 14 | 15 | -------------------------------------------------------------------------------- /pycp2k/classes/_point15.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _point15(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Type = None 8 | self.Atoms = [] 9 | self.Weights = [] 10 | self.Xyz = None 11 | self._name = "POINT" 12 | self._keywords = {'Xyz': 'XYZ', 'Type': 'TYPE'} 13 | self._repeated_keywords = {'Atoms': 'ATOMS', 'Weights': 'WEIGHTS'} 14 | 15 | -------------------------------------------------------------------------------- /pycp2k/classes/_point16.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _point16(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Type = None 8 | self.Atoms = [] 9 | self.Weights = [] 10 | self.Xyz = None 11 | self._name = "POINT" 12 | self._keywords = {'Xyz': 'XYZ', 'Type': 'TYPE'} 13 | self._repeated_keywords = {'Atoms': 'ATOMS', 'Weights': 'WEIGHTS'} 14 | 15 | -------------------------------------------------------------------------------- /pycp2k/classes/_point17.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _point17(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Type = None 8 | self.Atoms = [] 9 | self.Weights = [] 10 | self.Xyz = None 11 | self._name = "POINT" 12 | self._keywords = {'Xyz': 'XYZ', 'Type': 'TYPE'} 13 | self._repeated_keywords = {'Atoms': 'ATOMS', 'Weights': 'WEIGHTS'} 14 | 15 | -------------------------------------------------------------------------------- /pycp2k/classes/_point18.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _point18(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Type = None 8 | self.Atoms = [] 9 | self.Weights = [] 10 | self.Xyz = None 11 | self._name = "POINT" 12 | self._keywords = {'Xyz': 'XYZ', 'Type': 'TYPE'} 13 | self._repeated_keywords = {'Atoms': 'ATOMS', 'Weights': 'WEIGHTS'} 14 | 15 | -------------------------------------------------------------------------------- /pycp2k/classes/_point19.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _point19(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Type = None 8 | self.Atoms = [] 9 | self.Weights = [] 10 | self.Xyz = None 11 | self._name = "POINT" 12 | self._keywords = {'Xyz': 'XYZ', 'Type': 'TYPE'} 13 | self._repeated_keywords = {'Atoms': 'ATOMS', 'Weights': 'WEIGHTS'} 14 | 15 | -------------------------------------------------------------------------------- /pycp2k/classes/_point2.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _point2(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Type = None 8 | self.Atoms = [] 9 | self.Weights = [] 10 | self.Xyz = None 11 | self._name = "POINT" 12 | self._keywords = {'Xyz': 'XYZ', 'Type': 'TYPE'} 13 | self._repeated_keywords = {'Atoms': 'ATOMS', 'Weights': 'WEIGHTS'} 14 | 15 | -------------------------------------------------------------------------------- /pycp2k/classes/_point20.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _point20(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Type = None 8 | self.Atoms = [] 9 | self.Weights = [] 10 | self.Xyz = None 11 | self._name = "POINT" 12 | self._keywords = {'Xyz': 'XYZ', 'Type': 'TYPE'} 13 | self._repeated_keywords = {'Atoms': 'ATOMS', 'Weights': 'WEIGHTS'} 14 | 15 | -------------------------------------------------------------------------------- /pycp2k/classes/_point21.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _point21(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Type = None 8 | self.Atoms = [] 9 | self.Weights = [] 10 | self.Xyz = None 11 | self._name = "POINT" 12 | self._keywords = {'Xyz': 'XYZ', 'Type': 'TYPE'} 13 | self._repeated_keywords = {'Atoms': 'ATOMS', 'Weights': 'WEIGHTS'} 14 | 15 | -------------------------------------------------------------------------------- /pycp2k/classes/_point22.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _point22(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Type = None 8 | self.Atoms = [] 9 | self.Weights = [] 10 | self.Xyz = None 11 | self._name = "POINT" 12 | self._keywords = {'Xyz': 'XYZ', 'Type': 'TYPE'} 13 | self._repeated_keywords = {'Atoms': 'ATOMS', 'Weights': 'WEIGHTS'} 14 | 15 | -------------------------------------------------------------------------------- /pycp2k/classes/_point23.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _point23(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Type = None 8 | self.Atoms = [] 9 | self.Weights = [] 10 | self.Xyz = None 11 | self._name = "POINT" 12 | self._keywords = {'Xyz': 'XYZ', 'Type': 'TYPE'} 13 | self._repeated_keywords = {'Atoms': 'ATOMS', 'Weights': 'WEIGHTS'} 14 | 15 | -------------------------------------------------------------------------------- /pycp2k/classes/_point24.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _point24(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Type = None 8 | self.Atoms = [] 9 | self.Weights = [] 10 | self.Xyz = None 11 | self._name = "POINT" 12 | self._keywords = {'Xyz': 'XYZ', 'Type': 'TYPE'} 13 | self._repeated_keywords = {'Atoms': 'ATOMS', 'Weights': 'WEIGHTS'} 14 | 15 | -------------------------------------------------------------------------------- /pycp2k/classes/_point25.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _point25(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Type = None 8 | self.Atoms = [] 9 | self.Weights = [] 10 | self.Xyz = None 11 | self._name = "POINT" 12 | self._keywords = {'Xyz': 'XYZ', 'Type': 'TYPE'} 13 | self._repeated_keywords = {'Atoms': 'ATOMS', 'Weights': 'WEIGHTS'} 14 | 15 | -------------------------------------------------------------------------------- /pycp2k/classes/_point26.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _point26(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Type = None 8 | self.Atoms = [] 9 | self.Weights = [] 10 | self.Xyz = None 11 | self._name = "POINT" 12 | self._keywords = {'Xyz': 'XYZ', 'Type': 'TYPE'} 13 | self._repeated_keywords = {'Atoms': 'ATOMS', 'Weights': 'WEIGHTS'} 14 | 15 | -------------------------------------------------------------------------------- /pycp2k/classes/_point27.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _point27(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Type = None 8 | self.Atoms = [] 9 | self.Weights = [] 10 | self.Xyz = None 11 | self._name = "POINT" 12 | self._keywords = {'Xyz': 'XYZ', 'Type': 'TYPE'} 13 | self._repeated_keywords = {'Atoms': 'ATOMS', 'Weights': 'WEIGHTS'} 14 | 15 | -------------------------------------------------------------------------------- /pycp2k/classes/_point28.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _point28(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Type = None 8 | self.Atoms = [] 9 | self.Weights = [] 10 | self.Xyz = None 11 | self._name = "POINT" 12 | self._keywords = {'Xyz': 'XYZ', 'Type': 'TYPE'} 13 | self._repeated_keywords = {'Atoms': 'ATOMS', 'Weights': 'WEIGHTS'} 14 | 15 | -------------------------------------------------------------------------------- /pycp2k/classes/_point29.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _point29(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Type = None 8 | self.Atoms = [] 9 | self.Weights = [] 10 | self.Xyz = None 11 | self._name = "POINT" 12 | self._keywords = {'Xyz': 'XYZ', 'Type': 'TYPE'} 13 | self._repeated_keywords = {'Atoms': 'ATOMS', 'Weights': 'WEIGHTS'} 14 | 15 | -------------------------------------------------------------------------------- /pycp2k/classes/_point3.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _point3(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Type = None 8 | self.Atoms = [] 9 | self.Weights = [] 10 | self.Xyz = None 11 | self._name = "POINT" 12 | self._keywords = {'Xyz': 'XYZ', 'Type': 'TYPE'} 13 | self._repeated_keywords = {'Atoms': 'ATOMS', 'Weights': 'WEIGHTS'} 14 | 15 | -------------------------------------------------------------------------------- /pycp2k/classes/_point30.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _point30(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Type = None 8 | self.Atoms = [] 9 | self.Weights = [] 10 | self.Xyz = None 11 | self._name = "POINT" 12 | self._keywords = {'Xyz': 'XYZ', 'Type': 'TYPE'} 13 | self._repeated_keywords = {'Atoms': 'ATOMS', 'Weights': 'WEIGHTS'} 14 | 15 | -------------------------------------------------------------------------------- /pycp2k/classes/_point31.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _point31(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Type = None 8 | self.Atoms = [] 9 | self.Weights = [] 10 | self.Xyz = None 11 | self._name = "POINT" 12 | self._keywords = {'Xyz': 'XYZ', 'Type': 'TYPE'} 13 | self._repeated_keywords = {'Atoms': 'ATOMS', 'Weights': 'WEIGHTS'} 14 | 15 | -------------------------------------------------------------------------------- /pycp2k/classes/_point32.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _point32(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Type = None 8 | self.Atoms = [] 9 | self.Weights = [] 10 | self.Xyz = None 11 | self._name = "POINT" 12 | self._keywords = {'Xyz': 'XYZ', 'Type': 'TYPE'} 13 | self._repeated_keywords = {'Atoms': 'ATOMS', 'Weights': 'WEIGHTS'} 14 | 15 | -------------------------------------------------------------------------------- /pycp2k/classes/_point33.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _point33(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Type = None 8 | self.Atoms = [] 9 | self.Weights = [] 10 | self.Xyz = None 11 | self._name = "POINT" 12 | self._keywords = {'Xyz': 'XYZ', 'Type': 'TYPE'} 13 | self._repeated_keywords = {'Atoms': 'ATOMS', 'Weights': 'WEIGHTS'} 14 | 15 | -------------------------------------------------------------------------------- /pycp2k/classes/_point34.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _point34(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Type = None 8 | self.Atoms = [] 9 | self.Weights = [] 10 | self.Xyz = None 11 | self._name = "POINT" 12 | self._keywords = {'Xyz': 'XYZ', 'Type': 'TYPE'} 13 | self._repeated_keywords = {'Atoms': 'ATOMS', 'Weights': 'WEIGHTS'} 14 | 15 | -------------------------------------------------------------------------------- /pycp2k/classes/_point35.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _point35(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Type = None 8 | self.Atoms = [] 9 | self.Weights = [] 10 | self.Xyz = None 11 | self._name = "POINT" 12 | self._keywords = {'Xyz': 'XYZ', 'Type': 'TYPE'} 13 | self._repeated_keywords = {'Atoms': 'ATOMS', 'Weights': 'WEIGHTS'} 14 | 15 | -------------------------------------------------------------------------------- /pycp2k/classes/_point36.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _point36(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Type = None 8 | self.Atoms = [] 9 | self.Weights = [] 10 | self.Xyz = None 11 | self._name = "POINT" 12 | self._keywords = {'Xyz': 'XYZ', 'Type': 'TYPE'} 13 | self._repeated_keywords = {'Atoms': 'ATOMS', 'Weights': 'WEIGHTS'} 14 | 15 | -------------------------------------------------------------------------------- /pycp2k/classes/_point37.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _point37(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Type = None 8 | self.Atoms = [] 9 | self.Weights = [] 10 | self.Xyz = None 11 | self._name = "POINT" 12 | self._keywords = {'Xyz': 'XYZ', 'Type': 'TYPE'} 13 | self._repeated_keywords = {'Atoms': 'ATOMS', 'Weights': 'WEIGHTS'} 14 | 15 | -------------------------------------------------------------------------------- /pycp2k/classes/_point38.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _point38(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Type = None 8 | self.Atoms = [] 9 | self.Weights = [] 10 | self.Xyz = None 11 | self._name = "POINT" 12 | self._keywords = {'Xyz': 'XYZ', 'Type': 'TYPE'} 13 | self._repeated_keywords = {'Atoms': 'ATOMS', 'Weights': 'WEIGHTS'} 14 | 15 | -------------------------------------------------------------------------------- /pycp2k/classes/_point39.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _point39(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Type = None 8 | self.Atoms = [] 9 | self.Weights = [] 10 | self.Xyz = None 11 | self._name = "POINT" 12 | self._keywords = {'Xyz': 'XYZ', 'Type': 'TYPE'} 13 | self._repeated_keywords = {'Atoms': 'ATOMS', 'Weights': 'WEIGHTS'} 14 | 15 | -------------------------------------------------------------------------------- /pycp2k/classes/_point4.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _point4(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Type = None 8 | self.Atoms = [] 9 | self.Weights = [] 10 | self.Xyz = None 11 | self._name = "POINT" 12 | self._keywords = {'Xyz': 'XYZ', 'Type': 'TYPE'} 13 | self._repeated_keywords = {'Atoms': 'ATOMS', 'Weights': 'WEIGHTS'} 14 | 15 | -------------------------------------------------------------------------------- /pycp2k/classes/_point40.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _point40(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Type = None 8 | self.Atoms = [] 9 | self.Weights = [] 10 | self.Xyz = None 11 | self._name = "POINT" 12 | self._keywords = {'Xyz': 'XYZ', 'Type': 'TYPE'} 13 | self._repeated_keywords = {'Atoms': 'ATOMS', 'Weights': 'WEIGHTS'} 14 | 15 | -------------------------------------------------------------------------------- /pycp2k/classes/_point41.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _point41(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Type = None 8 | self.Atoms = [] 9 | self.Weights = [] 10 | self.Xyz = None 11 | self._name = "POINT" 12 | self._keywords = {'Xyz': 'XYZ', 'Type': 'TYPE'} 13 | self._repeated_keywords = {'Atoms': 'ATOMS', 'Weights': 'WEIGHTS'} 14 | 15 | -------------------------------------------------------------------------------- /pycp2k/classes/_point42.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _point42(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Type = None 8 | self.Atoms = [] 9 | self.Weights = [] 10 | self.Xyz = None 11 | self._name = "POINT" 12 | self._keywords = {'Xyz': 'XYZ', 'Type': 'TYPE'} 13 | self._repeated_keywords = {'Atoms': 'ATOMS', 'Weights': 'WEIGHTS'} 14 | 15 | -------------------------------------------------------------------------------- /pycp2k/classes/_point43.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _point43(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Type = None 8 | self.Atoms = [] 9 | self.Weights = [] 10 | self.Xyz = None 11 | self._name = "POINT" 12 | self._keywords = {'Xyz': 'XYZ', 'Type': 'TYPE'} 13 | self._repeated_keywords = {'Atoms': 'ATOMS', 'Weights': 'WEIGHTS'} 14 | 15 | -------------------------------------------------------------------------------- /pycp2k/classes/_point44.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _point44(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Type = None 8 | self.Atoms = [] 9 | self.Weights = [] 10 | self.Xyz = None 11 | self._name = "POINT" 12 | self._keywords = {'Xyz': 'XYZ', 'Type': 'TYPE'} 13 | self._repeated_keywords = {'Atoms': 'ATOMS', 'Weights': 'WEIGHTS'} 14 | 15 | -------------------------------------------------------------------------------- /pycp2k/classes/_point45.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _point45(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Type = None 8 | self.Atoms = [] 9 | self.Weights = [] 10 | self.Xyz = None 11 | self._name = "POINT" 12 | self._keywords = {'Xyz': 'XYZ', 'Type': 'TYPE'} 13 | self._repeated_keywords = {'Atoms': 'ATOMS', 'Weights': 'WEIGHTS'} 14 | 15 | -------------------------------------------------------------------------------- /pycp2k/classes/_point46.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _point46(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Type = None 8 | self.Atoms = [] 9 | self.Weights = [] 10 | self.Xyz = None 11 | self._name = "POINT" 12 | self._keywords = {'Xyz': 'XYZ', 'Type': 'TYPE'} 13 | self._repeated_keywords = {'Atoms': 'ATOMS', 'Weights': 'WEIGHTS'} 14 | 15 | -------------------------------------------------------------------------------- /pycp2k/classes/_point47.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _point47(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Type = None 8 | self.Atoms = [] 9 | self.Weights = [] 10 | self.Xyz = None 11 | self._name = "POINT" 12 | self._keywords = {'Xyz': 'XYZ', 'Type': 'TYPE'} 13 | self._repeated_keywords = {'Atoms': 'ATOMS', 'Weights': 'WEIGHTS'} 14 | 15 | -------------------------------------------------------------------------------- /pycp2k/classes/_point48.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _point48(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Type = None 8 | self.Atoms = [] 9 | self.Weights = [] 10 | self.Xyz = None 11 | self._name = "POINT" 12 | self._keywords = {'Xyz': 'XYZ', 'Type': 'TYPE'} 13 | self._repeated_keywords = {'Atoms': 'ATOMS', 'Weights': 'WEIGHTS'} 14 | 15 | -------------------------------------------------------------------------------- /pycp2k/classes/_point5.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _point5(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Type = None 8 | self.Atoms = [] 9 | self.Weights = [] 10 | self.Xyz = None 11 | self._name = "POINT" 12 | self._keywords = {'Xyz': 'XYZ', 'Type': 'TYPE'} 13 | self._repeated_keywords = {'Atoms': 'ATOMS', 'Weights': 'WEIGHTS'} 14 | 15 | -------------------------------------------------------------------------------- /pycp2k/classes/_point6.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _point6(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Type = None 8 | self.Atoms = [] 9 | self.Weights = [] 10 | self.Xyz = None 11 | self._name = "POINT" 12 | self._keywords = {'Xyz': 'XYZ', 'Type': 'TYPE'} 13 | self._repeated_keywords = {'Atoms': 'ATOMS', 'Weights': 'WEIGHTS'} 14 | 15 | -------------------------------------------------------------------------------- /pycp2k/classes/_point7.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _point7(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Type = None 8 | self.Atoms = [] 9 | self.Weights = [] 10 | self.Xyz = None 11 | self._name = "POINT" 12 | self._keywords = {'Xyz': 'XYZ', 'Type': 'TYPE'} 13 | self._repeated_keywords = {'Atoms': 'ATOMS', 'Weights': 'WEIGHTS'} 14 | 15 | -------------------------------------------------------------------------------- /pycp2k/classes/_point8.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _point8(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Type = None 8 | self.Atoms = [] 9 | self.Weights = [] 10 | self.Xyz = None 11 | self._name = "POINT" 12 | self._keywords = {'Xyz': 'XYZ', 'Type': 'TYPE'} 13 | self._repeated_keywords = {'Atoms': 'ATOMS', 'Weights': 'WEIGHTS'} 14 | 15 | -------------------------------------------------------------------------------- /pycp2k/classes/_point9.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _point9(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Type = None 8 | self.Atoms = [] 9 | self.Weights = [] 10 | self.Xyz = None 11 | self._name = "POINT" 12 | self._keywords = {'Xyz': 'XYZ', 'Type': 'TYPE'} 13 | self._repeated_keywords = {'Atoms': 'ATOMS', 'Weights': 'WEIGHTS'} 14 | 15 | -------------------------------------------------------------------------------- /pycp2k/classes/_potential2.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _potential2(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Default_keyword = [] 8 | self._name = "POTENTIAL" 9 | self._repeated_default_keywords = {'Default_keyword': 'DEFAULT_KEYWORD'} 10 | self._attributes = ['Default_keyword'] 11 | 12 | -------------------------------------------------------------------------------- /pycp2k/classes/_print17.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | from ._program_run_info11 import _program_run_info11 3 | 4 | 5 | class _print17(InputSection): 6 | def __init__(self): 7 | InputSection.__init__(self) 8 | self.PROGRAM_RUN_INFO = _program_run_info11() 9 | self._name = "PRINT" 10 | self._subsections = {'PROGRAM_RUN_INFO': 'PROGRAM_RUN_INFO'} 11 | 12 | -------------------------------------------------------------------------------- /pycp2k/classes/_print21.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | from ._run_info2 import _run_info2 3 | 4 | 5 | class _print21(InputSection): 6 | def __init__(self): 7 | InputSection.__init__(self) 8 | self.RUN_INFO = _run_info2() 9 | self._name = "PRINT" 10 | self._subsections = {'RUN_INFO': 'RUN_INFO'} 11 | 12 | -------------------------------------------------------------------------------- /pycp2k/classes/_print23.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | from ._neighbor_lists1 import _neighbor_lists1 3 | 4 | 5 | class _print23(InputSection): 6 | def __init__(self): 7 | InputSection.__init__(self) 8 | self.NEIGHBOR_LISTS = _neighbor_lists1() 9 | self._name = "PRINT" 10 | self._subsections = {'NEIGHBOR_LISTS': 'NEIGHBOR_LISTS'} 11 | 12 | -------------------------------------------------------------------------------- /pycp2k/classes/_print3.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | from ._program_run_info5 import _program_run_info5 3 | 4 | 5 | class _print3(InputSection): 6 | def __init__(self): 7 | InputSection.__init__(self) 8 | self.PROGRAM_RUN_INFO = _program_run_info5() 9 | self._name = "PRINT" 10 | self._subsections = {'PROGRAM_RUN_INFO': 'PROGRAM_RUN_INFO'} 11 | 12 | -------------------------------------------------------------------------------- /pycp2k/classes/_print31.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | from ._current1 import _current1 3 | 4 | 5 | class _print31(InputSection): 6 | def __init__(self): 7 | InputSection.__init__(self) 8 | self.CURRENT = _current1() 9 | self._name = "PRINT" 10 | self._subsections = {'CURRENT': 'CURRENT'} 11 | 12 | -------------------------------------------------------------------------------- /pycp2k/classes/_print32.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | from ._program_run_info18 import _program_run_info18 3 | 4 | 5 | class _print32(InputSection): 6 | def __init__(self): 7 | InputSection.__init__(self) 8 | self.PROGRAM_RUN_INFO = _program_run_info18() 9 | self._name = "PRINT" 10 | self._subsections = {'PROGRAM_RUN_INFO': 'PROGRAM_RUN_INFO'} 11 | 12 | -------------------------------------------------------------------------------- /pycp2k/classes/_print40.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | from ._program_run_info28 import _program_run_info28 3 | 4 | 5 | class _print40(InputSection): 6 | def __init__(self): 7 | InputSection.__init__(self) 8 | self.PROGRAM_RUN_INFO = _program_run_info28() 9 | self._name = "PRINT" 10 | self._subsections = {'PROGRAM_RUN_INFO': 'PROGRAM_RUN_INFO'} 11 | 12 | -------------------------------------------------------------------------------- /pycp2k/classes/_print43.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | from ._program_run_info32 import _program_run_info32 3 | 4 | 5 | class _print43(InputSection): 6 | def __init__(self): 7 | InputSection.__init__(self) 8 | self.PROGRAM_RUN_INFO = _program_run_info32() 9 | self._name = "PRINT" 10 | self._subsections = {'PROGRAM_RUN_INFO': 'PROGRAM_RUN_INFO'} 11 | 12 | -------------------------------------------------------------------------------- /pycp2k/classes/_print48.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | from ._program_run_info35 import _program_run_info35 3 | 4 | 5 | class _print48(InputSection): 6 | def __init__(self): 7 | InputSection.__init__(self) 8 | self.PROGRAM_RUN_INFO = _program_run_info35() 9 | self._name = "PRINT" 10 | self._subsections = {'PROGRAM_RUN_INFO': 'PROGRAM_RUN_INFO'} 11 | 12 | -------------------------------------------------------------------------------- /pycp2k/classes/_print49.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | from ._program_run_info36 import _program_run_info36 3 | 4 | 5 | class _print49(InputSection): 6 | def __init__(self): 7 | InputSection.__init__(self) 8 | self.PROGRAM_RUN_INFO = _program_run_info36() 9 | self._name = "PRINT" 10 | self._subsections = {'PROGRAM_RUN_INFO': 'PROGRAM_RUN_INFO'} 11 | 12 | -------------------------------------------------------------------------------- /pycp2k/classes/_print5.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | from ._program_run_info7 import _program_run_info7 3 | 4 | 5 | class _print5(InputSection): 6 | def __init__(self): 7 | InputSection.__init__(self) 8 | self.PROGRAM_RUN_INFO = _program_run_info7() 9 | self._name = "PRINT" 10 | self._subsections = {'PROGRAM_RUN_INFO': 'PROGRAM_RUN_INFO'} 11 | 12 | -------------------------------------------------------------------------------- /pycp2k/classes/_print50.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | from ._program_run_info37 import _program_run_info37 3 | 4 | 5 | class _print50(InputSection): 6 | def __init__(self): 7 | InputSection.__init__(self) 8 | self.PROGRAM_RUN_INFO = _program_run_info37() 9 | self._name = "PRINT" 10 | self._subsections = {'PROGRAM_RUN_INFO': 'PROGRAM_RUN_INFO'} 11 | 12 | -------------------------------------------------------------------------------- /pycp2k/classes/_print51.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | from ._program_run_info38 import _program_run_info38 3 | 4 | 5 | class _print51(InputSection): 6 | def __init__(self): 7 | InputSection.__init__(self) 8 | self.PROGRAM_RUN_INFO = _program_run_info38() 9 | self._name = "PRINT" 10 | self._subsections = {'PROGRAM_RUN_INFO': 'PROGRAM_RUN_INFO'} 11 | 12 | -------------------------------------------------------------------------------- /pycp2k/classes/_print56.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | from ._k_matrix1 import _k_matrix1 3 | 4 | 5 | class _print56(InputSection): 6 | def __init__(self): 7 | InputSection.__init__(self) 8 | self.K_MATRIX = _k_matrix1() 9 | self._name = "PRINT" 10 | self._subsections = {'K_MATRIX': 'K_MATRIX'} 11 | 12 | -------------------------------------------------------------------------------- /pycp2k/classes/_print60.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | from ._polar_matrix1 import _polar_matrix1 3 | 4 | 5 | class _print60(InputSection): 6 | def __init__(self): 7 | InputSection.__init__(self) 8 | self.POLAR_MATRIX = _polar_matrix1() 9 | self._name = "PRINT" 10 | self._subsections = {'POLAR_MATRIX': 'POLAR_MATRIX'} 11 | 12 | -------------------------------------------------------------------------------- /pycp2k/classes/_print66.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | from ._ms_restart1 import _ms_restart1 3 | 4 | 5 | class _print66(InputSection): 6 | def __init__(self): 7 | InputSection.__init__(self) 8 | self.MS_RESTART = _ms_restart1() 9 | self._name = "PRINT" 10 | self._subsections = {'MS_RESTART': 'MS_RESTART'} 11 | 12 | -------------------------------------------------------------------------------- /pycp2k/classes/_print7.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | from ._energy2 import _energy2 3 | 4 | 5 | class _print7(InputSection): 6 | def __init__(self): 7 | InputSection.__init__(self) 8 | self.ENERGY = _energy2() 9 | self._name = "PRINT" 10 | self._subsections = {'ENERGY': 'ENERGY'} 11 | 12 | -------------------------------------------------------------------------------- /pycp2k/classes/_pw921.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _pw921(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Section_parameters = None 8 | self.Scale = None 9 | self.Parametrization = None 10 | self._name = "PW92" 11 | self._keywords = {'Parametrization': 'PARAMETRIZATION', 'Scale': 'SCALE'} 12 | self._attributes = ['Section_parameters'] 13 | 14 | -------------------------------------------------------------------------------- /pycp2k/classes/_pw922.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _pw922(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Section_parameters = None 8 | self.Scale = None 9 | self.Parametrization = None 10 | self._name = "PW92" 11 | self._keywords = {'Parametrization': 'PARAMETRIZATION', 'Scale': 'SCALE'} 12 | self._attributes = ['Section_parameters'] 13 | 14 | -------------------------------------------------------------------------------- /pycp2k/classes/_pw923.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _pw923(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Section_parameters = None 8 | self.Scale = None 9 | self.Parametrization = None 10 | self._name = "PW92" 11 | self._keywords = {'Parametrization': 'PARAMETRIZATION', 'Scale': 'SCALE'} 12 | self._attributes = ['Section_parameters'] 13 | 14 | -------------------------------------------------------------------------------- /pycp2k/classes/_pw924.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _pw924(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Section_parameters = None 8 | self.Scale = None 9 | self.Parametrization = None 10 | self._name = "PW92" 11 | self._keywords = {'Parametrization': 'PARAMETRIZATION', 'Scale': 'SCALE'} 12 | self._attributes = ['Section_parameters'] 13 | 14 | -------------------------------------------------------------------------------- /pycp2k/classes/_pw925.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _pw925(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Section_parameters = None 8 | self.Scale = None 9 | self.Parametrization = None 10 | self._name = "PW92" 11 | self._keywords = {'Parametrization': 'PARAMETRIZATION', 'Scale': 'SCALE'} 12 | self._attributes = ['Section_parameters'] 13 | 14 | -------------------------------------------------------------------------------- /pycp2k/classes/_pz811.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _pz811(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Section_parameters = None 8 | self.Parametrization = None 9 | self.Scale_c = None 10 | self._name = "PZ81" 11 | self._keywords = {'Parametrization': 'PARAMETRIZATION', 'Scale_c': 'SCALE_C'} 12 | self._attributes = ['Section_parameters'] 13 | 14 | -------------------------------------------------------------------------------- /pycp2k/classes/_pz812.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _pz812(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Section_parameters = None 8 | self.Parametrization = None 9 | self.Scale_c = None 10 | self._name = "PZ81" 11 | self._keywords = {'Parametrization': 'PARAMETRIZATION', 'Scale_c': 'SCALE_C'} 12 | self._attributes = ['Section_parameters'] 13 | 14 | -------------------------------------------------------------------------------- /pycp2k/classes/_pz813.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _pz813(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Section_parameters = None 8 | self.Parametrization = None 9 | self.Scale_c = None 10 | self._name = "PZ81" 11 | self._keywords = {'Parametrization': 'PARAMETRIZATION', 'Scale_c': 'SCALE_C'} 12 | self._attributes = ['Section_parameters'] 13 | 14 | -------------------------------------------------------------------------------- /pycp2k/classes/_pz814.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _pz814(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Section_parameters = None 8 | self.Parametrization = None 9 | self.Scale_c = None 10 | self._name = "PZ81" 11 | self._keywords = {'Parametrization': 'PARAMETRIZATION', 'Scale_c': 'SCALE_C'} 12 | self._attributes = ['Section_parameters'] 13 | 14 | -------------------------------------------------------------------------------- /pycp2k/classes/_pz815.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _pz815(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Section_parameters = None 8 | self.Parametrization = None 9 | self.Scale_c = None 10 | self._name = "PZ81" 11 | self._keywords = {'Parametrization': 'PARAMETRIZATION', 'Scale_c': 'SCALE_C'} 12 | self._attributes = ['Section_parameters'] 13 | 14 | -------------------------------------------------------------------------------- /pycp2k/classes/_qm_kind1.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _qm_kind1(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Section_parameters = None 8 | self.Mm_index = [] 9 | self._name = "QM_KIND" 10 | self._repeated_keywords = {'Mm_index': 'MM_INDEX'} 11 | self._attributes = ['Section_parameters'] 12 | 13 | -------------------------------------------------------------------------------- /pycp2k/classes/_qm_kind2.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _qm_kind2(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Section_parameters = None 8 | self.Mm_index = [] 9 | self._name = "QM_KIND" 10 | self._repeated_keywords = {'Mm_index': 'MM_INDEX'} 11 | self._attributes = ['Section_parameters'] 12 | 13 | -------------------------------------------------------------------------------- /pycp2k/classes/_qm_kind3.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _qm_kind3(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Section_parameters = None 8 | self.Mm_index = [] 9 | self._name = "QM_KIND" 10 | self._repeated_keywords = {'Mm_index': 'MM_INDEX'} 11 | self._attributes = ['Section_parameters'] 12 | 13 | -------------------------------------------------------------------------------- /pycp2k/classes/_quadratic1.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _quadratic1(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Direction = None 8 | self.K = None 9 | self._name = "QUADRATIC" 10 | self._keywords = {'Direction': 'DIRECTION', 'K': 'K'} 11 | 12 | -------------------------------------------------------------------------------- /pycp2k/classes/_quadrupole1.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _quadrupole1(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Atom = None 8 | self.Cpol = None 9 | self._name = "QUADRUPOLE" 10 | self._keywords = {'Atom': 'ATOM', 'Cpol': 'CPOL'} 11 | 12 | -------------------------------------------------------------------------------- /pycp2k/classes/_quadrupoles1.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _quadrupoles1(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Default_keyword = [] 8 | self._name = "QUADRUPOLES" 9 | self._repeated_default_keywords = {'Default_keyword': 'DEFAULT_KEYWORD'} 10 | self._attributes = ['Default_keyword'] 11 | 12 | -------------------------------------------------------------------------------- /pycp2k/classes/_quartic1.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _quartic1(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Direction = None 8 | self.K = None 9 | self._name = "QUARTIC" 10 | self._keywords = {'Direction': 'DIRECTION', 'K': 'K'} 11 | 12 | -------------------------------------------------------------------------------- /pycp2k/classes/_reflective1.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _reflective1(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Direction = None 8 | self._name = "REFLECTIVE" 9 | self._keywords = {'Direction': 'DIRECTION'} 10 | 11 | -------------------------------------------------------------------------------- /pycp2k/classes/_rescale_forces1.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _rescale_forces1(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Max_force = None 8 | self._name = "RESCALE_FORCES" 9 | self._keywords = {'Max_force': 'MAX_FORCE'} 10 | 11 | -------------------------------------------------------------------------------- /pycp2k/classes/_respa1.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _respa1(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Frequency = None 8 | self._name = "RESPA" 9 | self._keywords = {'Frequency': 'FREQUENCY'} 10 | 11 | -------------------------------------------------------------------------------- /pycp2k/classes/_restart16.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _restart16(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.File_restart = None 8 | self._name = "RESTART" 9 | self._keywords = {'File_restart': 'FILE_RESTART'} 10 | 11 | -------------------------------------------------------------------------------- /pycp2k/classes/_restart_info1.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _restart_info1(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Indices = [] 8 | self.Labels = [] 9 | self._name = "RESTART_INFO" 10 | self._repeated_keywords = {'Indices': 'INDICES', 'Labels': 'LABELS'} 11 | 12 | -------------------------------------------------------------------------------- /pycp2k/classes/_restraint1.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _restraint1(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.K = None 8 | self._name = "RESTRAINT" 9 | self._keywords = {'K': 'K'} 10 | 11 | -------------------------------------------------------------------------------- /pycp2k/classes/_restraint2.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _restraint2(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.K = None 8 | self._name = "RESTRAINT" 9 | self._keywords = {'K': 'K'} 10 | 11 | -------------------------------------------------------------------------------- /pycp2k/classes/_restraint3.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _restraint3(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.K = None 8 | self._name = "RESTRAINT" 9 | self._keywords = {'K': 'K'} 10 | 11 | -------------------------------------------------------------------------------- /pycp2k/classes/_restraint4.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _restraint4(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.K = None 8 | self._name = "RESTRAINT" 9 | self._keywords = {'K': 'K'} 10 | 11 | -------------------------------------------------------------------------------- /pycp2k/classes/_restraint5.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _restraint5(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.K = None 8 | self._name = "RESTRAINT" 9 | self._keywords = {'K': 'K'} 10 | 11 | -------------------------------------------------------------------------------- /pycp2k/classes/_restraint6.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _restraint6(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.K = None 8 | self._name = "RESTRAINT" 9 | self._keywords = {'K': 'K'} 10 | 11 | -------------------------------------------------------------------------------- /pycp2k/classes/_restraint7.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _restraint7(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Restraint_target = None 8 | self.Restraint_strength = None 9 | self._name = "RESTRAINT" 10 | self._keywords = {'Restraint_strength': 'RESTRAINT_STRENGTH', 'Restraint_target': 'RESTRAINT_TARGET'} 11 | 12 | -------------------------------------------------------------------------------- /pycp2k/classes/_ri_axk1.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _ri_axk1(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self._name = "RI_AXK" 8 | 9 | -------------------------------------------------------------------------------- /pycp2k/classes/_ri_axk2.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _ri_axk2(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self._name = "RI_AXK" 8 | 9 | -------------------------------------------------------------------------------- /pycp2k/classes/_ri_axk3.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _ri_axk3(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self._name = "RI_AXK" 8 | 9 | -------------------------------------------------------------------------------- /pycp2k/classes/_ri_axk4.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _ri_axk4(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self._name = "RI_AXK" 8 | 9 | -------------------------------------------------------------------------------- /pycp2k/classes/_ri_axk5.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _ri_axk5(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self._name = "RI_AXK" 8 | 9 | -------------------------------------------------------------------------------- /pycp2k/classes/_rng_init1.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _rng_init1(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Default_keyword = [] 8 | self._name = "RNG_INIT" 9 | self._repeated_default_keywords = {'Default_keyword': 'DEFAULT_KEYWORD'} 10 | self._attributes = ['Default_keyword'] 11 | 12 | -------------------------------------------------------------------------------- /pycp2k/classes/_rng_init10.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _rng_init10(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Default_keyword = [] 8 | self._name = "RNG_INIT" 9 | self._repeated_default_keywords = {'Default_keyword': 'DEFAULT_KEYWORD'} 10 | self._attributes = ['Default_keyword'] 11 | 12 | -------------------------------------------------------------------------------- /pycp2k/classes/_rng_init2.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _rng_init2(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Default_keyword = [] 8 | self._name = "RNG_INIT" 9 | self._repeated_default_keywords = {'Default_keyword': 'DEFAULT_KEYWORD'} 10 | self._attributes = ['Default_keyword'] 11 | 12 | -------------------------------------------------------------------------------- /pycp2k/classes/_rng_init3.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _rng_init3(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Default_keyword = [] 8 | self._name = "RNG_INIT" 9 | self._repeated_default_keywords = {'Default_keyword': 'DEFAULT_KEYWORD'} 10 | self._attributes = ['Default_keyword'] 11 | 12 | -------------------------------------------------------------------------------- /pycp2k/classes/_rng_init4.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _rng_init4(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Default_keyword = [] 8 | self._name = "RNG_INIT" 9 | self._repeated_default_keywords = {'Default_keyword': 'DEFAULT_KEYWORD'} 10 | self._attributes = ['Default_keyword'] 11 | 12 | -------------------------------------------------------------------------------- /pycp2k/classes/_rng_init5.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _rng_init5(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Default_keyword = [] 8 | self._name = "RNG_INIT" 9 | self._repeated_default_keywords = {'Default_keyword': 'DEFAULT_KEYWORD'} 10 | self._attributes = ['Default_keyword'] 11 | 12 | -------------------------------------------------------------------------------- /pycp2k/classes/_rng_init6.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _rng_init6(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Default_keyword = [] 8 | self._name = "RNG_INIT" 9 | self._repeated_default_keywords = {'Default_keyword': 'DEFAULT_KEYWORD'} 10 | self._attributes = ['Default_keyword'] 11 | 12 | -------------------------------------------------------------------------------- /pycp2k/classes/_rng_init7.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _rng_init7(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Default_keyword = [] 8 | self._name = "RNG_INIT" 9 | self._repeated_default_keywords = {'Default_keyword': 'DEFAULT_KEYWORD'} 10 | self._attributes = ['Default_keyword'] 11 | 12 | -------------------------------------------------------------------------------- /pycp2k/classes/_rng_init8.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _rng_init8(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Default_keyword = [] 8 | self._name = "RNG_INIT" 9 | self._repeated_default_keywords = {'Default_keyword': 'DEFAULT_KEYWORD'} 10 | self._attributes = ['Default_keyword'] 11 | 12 | -------------------------------------------------------------------------------- /pycp2k/classes/_rng_init9.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _rng_init9(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Default_keyword = [] 8 | self._name = "RNG_INIT" 9 | self._repeated_default_keywords = {'Default_keyword': 'DEFAULT_KEYWORD'} 10 | self._attributes = ['Default_keyword'] 11 | 12 | -------------------------------------------------------------------------------- /pycp2k/classes/_rng_state1.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _rng_state1(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Default_keyword = [] 8 | self._name = "RNG_STATE" 9 | self._repeated_default_keywords = {'Default_keyword': 'DEFAULT_KEYWORD'} 10 | self._attributes = ['Default_keyword'] 11 | 12 | -------------------------------------------------------------------------------- /pycp2k/classes/_s1.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _s1(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Default_keyword = None 8 | self._name = "S" 9 | self._default_keywords = {'Default_keyword': 'DEFAULT_KEYWORD'} 10 | self._attributes = ['Default_keyword'] 11 | 12 | -------------------------------------------------------------------------------- /pycp2k/classes/_s2.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _s2(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Default_keyword = None 8 | self._name = "S" 9 | self._default_keywords = {'Default_keyword': 'DEFAULT_KEYWORD'} 10 | self._attributes = ['Default_keyword'] 11 | 12 | -------------------------------------------------------------------------------- /pycp2k/classes/_s2_restraint1.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _s2_restraint1(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Strength = None 8 | self.Target = None 9 | self.Functional_form = None 10 | self._name = "S2_RESTRAINT" 11 | self._keywords = {'Functional_form': 'FUNCTIONAL_FORM', 'Strength': 'STRENGTH', 'Target': 'TARGET'} 12 | 13 | -------------------------------------------------------------------------------- /pycp2k/classes/_s3.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _s3(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Default_keyword = None 8 | self._name = "S" 9 | self._default_keywords = {'Default_keyword': 'DEFAULT_KEYWORD'} 10 | self._attributes = ['Default_keyword'] 11 | 12 | -------------------------------------------------------------------------------- /pycp2k/classes/_s4.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _s4(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Default_keyword = None 8 | self._name = "S" 9 | self._default_keywords = {'Default_keyword': 'DEFAULT_KEYWORD'} 10 | self._attributes = ['Default_keyword'] 11 | 12 | -------------------------------------------------------------------------------- /pycp2k/classes/_saop1.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _saop1(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Alpha = None 8 | self.Beta = None 9 | self.K_rho = None 10 | self._name = "SAOP" 11 | self._keywords = {'Alpha': 'ALPHA', 'K_rho': 'K_RHO', 'Beta': 'BETA'} 12 | 13 | -------------------------------------------------------------------------------- /pycp2k/classes/_saop2.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _saop2(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Alpha = None 8 | self.Beta = None 9 | self.K_rho = None 10 | self._name = "SAOP" 11 | self._keywords = {'Alpha': 'ALPHA', 'K_rho': 'K_RHO', 'Beta': 'BETA'} 12 | 13 | -------------------------------------------------------------------------------- /pycp2k/classes/_saop3.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _saop3(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Alpha = None 8 | self.Beta = None 9 | self.K_rho = None 10 | self._name = "SAOP" 11 | self._keywords = {'Alpha': 'ALPHA', 'K_rho': 'K_RHO', 'Beta': 'BETA'} 12 | 13 | -------------------------------------------------------------------------------- /pycp2k/classes/_saop4.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _saop4(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Alpha = None 8 | self.Beta = None 9 | self.K_rho = None 10 | self._name = "SAOP" 11 | self._keywords = {'Alpha': 'ALPHA', 'K_rho': 'K_RHO', 'Beta': 'BETA'} 12 | 13 | -------------------------------------------------------------------------------- /pycp2k/classes/_saop5.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _saop5(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Alpha = None 8 | self.Beta = None 9 | self.K_rho = None 10 | self._name = "SAOP" 11 | self._keywords = {'Alpha': 'ALPHA', 'K_rho': 'K_RHO', 'Beta': 'BETA'} 12 | 13 | -------------------------------------------------------------------------------- /pycp2k/classes/_screening3.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _screening3(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Rc_taper = None 8 | self.Rc_range = None 9 | self._name = "SCREENING" 10 | self._keywords = {'Rc_range': 'RC_RANGE', 'Rc_taper': 'RC_TAPER'} 11 | 12 | -------------------------------------------------------------------------------- /pycp2k/classes/_shell_velocity1.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _shell_velocity1(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Default_keyword = [] 8 | self._name = "SHELL_VELOCITY" 9 | self._repeated_default_keywords = {'Default_keyword': 'DEFAULT_KEYWORD'} 10 | self._attributes = ['Default_keyword'] 11 | 12 | -------------------------------------------------------------------------------- /pycp2k/classes/_spawned_hills_height1.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _spawned_hills_height1(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Default_keyword = [] 8 | self._name = "SPAWNED_HILLS_HEIGHT" 9 | self._repeated_default_keywords = {'Default_keyword': 'DEFAULT_KEYWORD'} 10 | self._attributes = ['Default_keyword'] 11 | 12 | -------------------------------------------------------------------------------- /pycp2k/classes/_spawned_hills_invdt1.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _spawned_hills_invdt1(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Default_keyword = [] 8 | self._name = "SPAWNED_HILLS_INVDT" 9 | self._repeated_default_keywords = {'Default_keyword': 'DEFAULT_KEYWORD'} 10 | self._attributes = ['Default_keyword'] 11 | 12 | -------------------------------------------------------------------------------- /pycp2k/classes/_spawned_hills_pos1.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _spawned_hills_pos1(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Default_keyword = [] 8 | self._name = "SPAWNED_HILLS_POS" 9 | self._repeated_default_keywords = {'Default_keyword': 'DEFAULT_KEYWORD'} 10 | self._attributes = ['Default_keyword'] 11 | 12 | -------------------------------------------------------------------------------- /pycp2k/classes/_spawned_hills_scale1.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _spawned_hills_scale1(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Default_keyword = [] 8 | self._name = "SPAWNED_HILLS_SCALE" 9 | self._repeated_default_keywords = {'Default_keyword': 'DEFAULT_KEYWORD'} 10 | self._attributes = ['Default_keyword'] 11 | 12 | -------------------------------------------------------------------------------- /pycp2k/classes/_sphere1.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | from ._center1 import _center1 3 | 4 | 5 | class _sphere1(InputSection): 6 | def __init__(self): 7 | InputSection.__init__(self) 8 | self.Radius = None 9 | self.CENTER = _center1() 10 | self._name = "SPHERE" 11 | self._keywords = {'Radius': 'RADIUS'} 12 | self._subsections = {'CENTER': 'CENTER'} 13 | 14 | -------------------------------------------------------------------------------- /pycp2k/classes/_staging1.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _staging1(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.J = None 8 | self.Q_end = None 9 | self._name = "STAGING" 10 | self._keywords = {'Q_end': 'Q_END', 'J': 'J'} 11 | 12 | -------------------------------------------------------------------------------- /pycp2k/classes/_string_method1.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _string_method1(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Spline_order = None 8 | self.Smoothing = None 9 | self._name = "STRING_METHOD" 10 | self._keywords = {'Spline_order': 'SPLINE_ORDER', 'Smoothing': 'SMOOTHING'} 11 | 12 | -------------------------------------------------------------------------------- /pycp2k/classes/_temp_control1.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _temp_control1(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Temperature = None 8 | self.Temp_tol = None 9 | self.Temp_tol_steps = None 10 | self._name = "TEMP_CONTROL" 11 | self._keywords = {'Temp_tol_steps': 'TEMP_TOL_STEPS', 'Temperature': 'TEMPERATURE', 'Temp_tol': 'TEMP_TOL'} 12 | 13 | -------------------------------------------------------------------------------- /pycp2k/classes/_tf1.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _tf1(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Section_parameters = None 8 | self._name = "TF" 9 | self._attributes = ['Section_parameters'] 10 | 11 | -------------------------------------------------------------------------------- /pycp2k/classes/_tf2.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _tf2(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Section_parameters = None 8 | self._name = "TF" 9 | self._attributes = ['Section_parameters'] 10 | 11 | -------------------------------------------------------------------------------- /pycp2k/classes/_tf3.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _tf3(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Section_parameters = None 8 | self._name = "TF" 9 | self._attributes = ['Section_parameters'] 10 | 11 | -------------------------------------------------------------------------------- /pycp2k/classes/_tf4.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _tf4(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Section_parameters = None 8 | self._name = "TF" 9 | self._attributes = ['Section_parameters'] 10 | 11 | -------------------------------------------------------------------------------- /pycp2k/classes/_tf5.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _tf5(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Section_parameters = None 8 | self._name = "TF" 9 | self._attributes = ['Section_parameters'] 10 | 11 | -------------------------------------------------------------------------------- /pycp2k/classes/_tfw1.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _tfw1(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Section_parameters = None 8 | self._name = "TFW" 9 | self._attributes = ['Section_parameters'] 10 | 11 | -------------------------------------------------------------------------------- /pycp2k/classes/_tfw2.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _tfw2(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Section_parameters = None 8 | self._name = "TFW" 9 | self._attributes = ['Section_parameters'] 10 | 11 | -------------------------------------------------------------------------------- /pycp2k/classes/_tfw3.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _tfw3(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Section_parameters = None 8 | self._name = "TFW" 9 | self._attributes = ['Section_parameters'] 10 | 11 | -------------------------------------------------------------------------------- /pycp2k/classes/_tfw4.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _tfw4(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Section_parameters = None 8 | self._name = "TFW" 9 | self._attributes = ['Section_parameters'] 10 | 11 | -------------------------------------------------------------------------------- /pycp2k/classes/_tfw5.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _tfw5(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Section_parameters = None 8 | self._name = "TFW" 9 | self._attributes = ['Section_parameters'] 10 | 11 | -------------------------------------------------------------------------------- /pycp2k/classes/_thermostat_energy1.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _thermostat_energy1(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Default_keyword = [] 8 | self._name = "THERMOSTAT_ENERGY" 9 | self._repeated_default_keywords = {'Default_keyword': 'DEFAULT_KEYWORD'} 10 | self._attributes = ['Default_keyword'] 11 | 12 | -------------------------------------------------------------------------------- /pycp2k/classes/_thermostat_energy2.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _thermostat_energy2(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Default_keyword = [] 8 | self._name = "THERMOSTAT_ENERGY" 9 | self._repeated_default_keywords = {'Default_keyword': 'DEFAULT_KEYWORD'} 10 | self._attributes = ['Default_keyword'] 11 | 12 | -------------------------------------------------------------------------------- /pycp2k/classes/_thermostat_energy3.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _thermostat_energy3(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Default_keyword = [] 8 | self._name = "THERMOSTAT_ENERGY" 9 | self._repeated_default_keywords = {'Default_keyword': 'DEFAULT_KEYWORD'} 10 | self._attributes = ['Default_keyword'] 11 | 12 | -------------------------------------------------------------------------------- /pycp2k/classes/_thermostat_energy4.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _thermostat_energy4(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Default_keyword = [] 8 | self._name = "THERMOSTAT_ENERGY" 9 | self._repeated_default_keywords = {'Default_keyword': 'DEFAULT_KEYWORD'} 10 | self._attributes = ['Default_keyword'] 11 | 12 | -------------------------------------------------------------------------------- /pycp2k/classes/_thermostat_energy5.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _thermostat_energy5(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Default_keyword = [] 8 | self._name = "THERMOSTAT_ENERGY" 9 | self._repeated_default_keywords = {'Default_keyword': 'DEFAULT_KEYWORD'} 10 | self._attributes = ['Default_keyword'] 11 | 12 | -------------------------------------------------------------------------------- /pycp2k/classes/_thermostat_energy6.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _thermostat_energy6(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Default_keyword = [] 8 | self._name = "THERMOSTAT_ENERGY" 9 | self._repeated_default_keywords = {'Default_keyword': 'DEFAULT_KEYWORD'} 10 | self._attributes = ['Default_keyword'] 11 | 12 | -------------------------------------------------------------------------------- /pycp2k/classes/_thermostat_energy7.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _thermostat_energy7(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Default_keyword = [] 8 | self._name = "THERMOSTAT_ENERGY" 9 | self._repeated_default_keywords = {'Default_keyword': 'DEFAULT_KEYWORD'} 10 | self._attributes = ['Default_keyword'] 11 | 12 | -------------------------------------------------------------------------------- /pycp2k/classes/_torsion1.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _torsion1(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Atoms = None 8 | self.Kind = None 9 | self.K = None 10 | self.Phi0 = None 11 | self.M = None 12 | self._name = "TORSION" 13 | self._keywords = {'Atoms': 'ATOMS', 'M': 'M', 'Kind': 'KIND', 'K': 'K', 'Phi0': 'PHI0'} 14 | 15 | -------------------------------------------------------------------------------- /pycp2k/classes/_torsion2.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _torsion2(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Section_parameters = None 8 | self.Atoms = [] 9 | self._name = "TORSION" 10 | self._repeated_keywords = {'Atoms': 'ATOMS'} 11 | self._attributes = ['Section_parameters'] 12 | 13 | -------------------------------------------------------------------------------- /pycp2k/classes/_torsions1.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _torsions1(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Default_keyword = [] 8 | self._name = "TORSIONS" 9 | self._repeated_default_keywords = {'Default_keyword': 'DEFAULT_KEYWORD'} 10 | self._attributes = ['Default_keyword'] 11 | 12 | -------------------------------------------------------------------------------- /pycp2k/classes/_tpss1.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _tpss1(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Section_parameters = None 8 | self.Scale_x = None 9 | self.Scale_c = None 10 | self._name = "TPSS" 11 | self._keywords = {'Scale_x': 'SCALE_X', 'Scale_c': 'SCALE_C'} 12 | self._attributes = ['Section_parameters'] 13 | 14 | -------------------------------------------------------------------------------- /pycp2k/classes/_tpss2.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _tpss2(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Section_parameters = None 8 | self.Scale_x = None 9 | self.Scale_c = None 10 | self._name = "TPSS" 11 | self._keywords = {'Scale_x': 'SCALE_X', 'Scale_c': 'SCALE_C'} 12 | self._attributes = ['Section_parameters'] 13 | 14 | -------------------------------------------------------------------------------- /pycp2k/classes/_tpss3.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _tpss3(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Section_parameters = None 8 | self.Scale_x = None 9 | self.Scale_c = None 10 | self._name = "TPSS" 11 | self._keywords = {'Scale_x': 'SCALE_X', 'Scale_c': 'SCALE_C'} 12 | self._attributes = ['Section_parameters'] 13 | 14 | -------------------------------------------------------------------------------- /pycp2k/classes/_tpss4.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _tpss4(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Section_parameters = None 8 | self.Scale_x = None 9 | self.Scale_c = None 10 | self._name = "TPSS" 11 | self._keywords = {'Scale_x': 'SCALE_X', 'Scale_c': 'SCALE_C'} 12 | self._attributes = ['Section_parameters'] 13 | 14 | -------------------------------------------------------------------------------- /pycp2k/classes/_tpss5.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _tpss5(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Section_parameters = None 8 | self.Scale_x = None 9 | self.Scale_c = None 10 | self._name = "TPSS" 11 | self._keywords = {'Scale_x': 'SCALE_X', 'Scale_c': 'SCALE_C'} 12 | self._attributes = ['Section_parameters'] 13 | 14 | -------------------------------------------------------------------------------- /pycp2k/classes/_training_files1.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _training_files1(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Directory = None 8 | self.Input_file_name = None 9 | self._name = "TRAINING_FILES" 10 | self._keywords = {'Directory': 'DIRECTORY', 'Input_file_name': 'INPUT_FILE_NAME'} 11 | 12 | -------------------------------------------------------------------------------- /pycp2k/classes/_training_set1.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _training_set1(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Default_keyword = [] 8 | self._name = "TRAINING_SET" 9 | self._repeated_default_keywords = {'Default_keyword': 'DEFAULT_KEYWORD'} 10 | self._attributes = ['Default_keyword'] 11 | 12 | -------------------------------------------------------------------------------- /pycp2k/classes/_transition_state1.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | from ._dimer1 import _dimer1 3 | 4 | 5 | class _transition_state1(InputSection): 6 | def __init__(self): 7 | InputSection.__init__(self) 8 | self.Method = None 9 | self.DIMER = _dimer1() 10 | self._name = "TRANSITION_STATE" 11 | self._keywords = {'Method': 'METHOD'} 12 | self._subsections = {'DIMER': 'DIMER'} 13 | 14 | -------------------------------------------------------------------------------- /pycp2k/classes/_u1.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | from ._mixed2 import _mixed2 3 | 4 | 5 | class _u1(InputSection): 6 | def __init__(self): 7 | InputSection.__init__(self) 8 | self.MIXED = _mixed2() 9 | self._name = "U" 10 | self._subsections = {'MIXED': 'MIXED'} 11 | 12 | -------------------------------------------------------------------------------- /pycp2k/classes/_u2.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | from ._mixed3 import _mixed3 3 | 4 | 5 | class _u2(InputSection): 6 | def __init__(self): 7 | InputSection.__init__(self) 8 | self.MIXED = _mixed3() 9 | self._name = "U" 10 | self._subsections = {'MIXED': 'MIXED'} 11 | 12 | -------------------------------------------------------------------------------- /pycp2k/classes/_u3.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | from ._mixed4 import _mixed4 3 | 4 | 5 | class _u3(InputSection): 6 | def __init__(self): 7 | InputSection.__init__(self) 8 | self.MIXED = _mixed4() 9 | self._name = "U" 10 | self._subsections = {'MIXED': 'MIXED'} 11 | 12 | -------------------------------------------------------------------------------- /pycp2k/classes/_u4.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | from ._mixed5 import _mixed5 3 | 4 | 5 | class _u4(InputSection): 6 | def __init__(self): 7 | InputSection.__init__(self) 8 | self.MIXED = _mixed5() 9 | self._name = "U" 10 | self._subsections = {'MIXED': 'MIXED'} 11 | 12 | -------------------------------------------------------------------------------- /pycp2k/classes/_ub1.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _ub1(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Kind = None 8 | self.K = None 9 | self.Cs = None 10 | self.R0 = None 11 | self._name = "UB" 12 | self._keywords = {'Cs': 'CS', 'Kind': 'KIND', 'K': 'K', 'R0': 'R0'} 13 | 14 | -------------------------------------------------------------------------------- /pycp2k/classes/_uvar1.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _uvar1(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Colvar = None 8 | self._name = "UVAR" 9 | self._keywords = {'Colvar': 'COLVAR'} 10 | 11 | -------------------------------------------------------------------------------- /pycp2k/classes/_variable1.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _variable1(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Value = None 8 | self.Fixed = None 9 | self.Label = None 10 | self._name = "VARIABLE" 11 | self._keywords = {'Value': 'VALUE', 'Label': 'LABEL', 'Fixed': 'FIXED'} 12 | 13 | -------------------------------------------------------------------------------- /pycp2k/classes/_vel_control1.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _vel_control1(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Annealing = None 8 | self.Proj_velocity_verlet = None 9 | self.Sd_like = None 10 | self._name = "VEL_CONTROL" 11 | self._keywords = {'Proj_velocity_verlet': 'PROJ_VELOCITY_VERLET', 'Sd_like': 'SD_LIKE', 'Annealing': 'ANNEALING'} 12 | 13 | -------------------------------------------------------------------------------- /pycp2k/classes/_velocity1.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _velocity1(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Default_keyword = [] 8 | self._name = "VELOCITY" 9 | self._repeated_default_keywords = {'Default_keyword': 'DEFAULT_KEYWORD'} 10 | self._attributes = ['Default_keyword'] 11 | 12 | -------------------------------------------------------------------------------- /pycp2k/classes/_velocity2.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _velocity2(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Default_keyword = [] 8 | self._name = "VELOCITY" 9 | self._repeated_default_keywords = {'Default_keyword': 'DEFAULT_KEYWORD'} 10 | self._attributes = ['Default_keyword'] 11 | 12 | -------------------------------------------------------------------------------- /pycp2k/classes/_velocity3.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _velocity3(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Default_keyword = [] 8 | self._name = "VELOCITY" 9 | self._repeated_default_keywords = {'Default_keyword': 'DEFAULT_KEYWORD'} 10 | self._attributes = ['Default_keyword'] 11 | 12 | -------------------------------------------------------------------------------- /pycp2k/classes/_velocity4.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _velocity4(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Default_keyword = [] 8 | self._name = "VELOCITY" 9 | self._repeated_default_keywords = {'Default_keyword': 'DEFAULT_KEYWORD'} 10 | self._attributes = ['Default_keyword'] 11 | 12 | -------------------------------------------------------------------------------- /pycp2k/classes/_velocity5.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _velocity5(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Default_keyword = [] 8 | self._name = "VELOCITY" 9 | self._repeated_default_keywords = {'Default_keyword': 'DEFAULT_KEYWORD'} 10 | self._attributes = ['Default_keyword'] 11 | 12 | -------------------------------------------------------------------------------- /pycp2k/classes/_velocity6.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _velocity6(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Default_keyword = [] 8 | self._name = "VELOCITY" 9 | self._repeated_default_keywords = {'Default_keyword': 'DEFAULT_KEYWORD'} 10 | self._attributes = ['Default_keyword'] 11 | 12 | -------------------------------------------------------------------------------- /pycp2k/classes/_velocity7.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _velocity7(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Default_keyword = [] 8 | self._name = "VELOCITY" 9 | self._repeated_default_keywords = {'Default_keyword': 'DEFAULT_KEYWORD'} 10 | self._attributes = ['Default_keyword'] 11 | 12 | -------------------------------------------------------------------------------- /pycp2k/classes/_velocity8.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _velocity8(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Default_keyword = [] 8 | self._name = "VELOCITY" 9 | self._repeated_default_keywords = {'Default_keyword': 'DEFAULT_KEYWORD'} 10 | self._attributes = ['Default_keyword'] 11 | 12 | -------------------------------------------------------------------------------- /pycp2k/classes/_velocity9.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _velocity9(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Default_keyword = [] 8 | self._name = "VELOCITY" 9 | self._repeated_default_keywords = {'Default_keyword': 'DEFAULT_KEYWORD'} 10 | self._attributes = ['Default_keyword'] 11 | 12 | -------------------------------------------------------------------------------- /pycp2k/classes/_velocity_softening1.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _velocity_softening1(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Steps = None 8 | self.Delta = None 9 | self.Alpha = None 10 | self._name = "VELOCITY_SOFTENING" 11 | self._keywords = {'Delta': 'DELTA', 'Steps': 'STEPS', 'Alpha': 'ALPHA'} 12 | 13 | -------------------------------------------------------------------------------- /pycp2k/classes/_vwn1.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _vwn1(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Section_parameters = None 8 | self.Scale_c = None 9 | self.Functional_type = None 10 | self._name = "VWN" 11 | self._keywords = {'Functional_type': 'FUNCTIONAL_TYPE', 'Scale_c': 'SCALE_C'} 12 | self._attributes = ['Section_parameters'] 13 | 14 | -------------------------------------------------------------------------------- /pycp2k/classes/_vwn2.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _vwn2(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Section_parameters = None 8 | self.Scale_c = None 9 | self.Functional_type = None 10 | self._name = "VWN" 11 | self._keywords = {'Functional_type': 'FUNCTIONAL_TYPE', 'Scale_c': 'SCALE_C'} 12 | self._attributes = ['Section_parameters'] 13 | 14 | -------------------------------------------------------------------------------- /pycp2k/classes/_vwn3.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _vwn3(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Section_parameters = None 8 | self.Scale_c = None 9 | self.Functional_type = None 10 | self._name = "VWN" 11 | self._keywords = {'Functional_type': 'FUNCTIONAL_TYPE', 'Scale_c': 'SCALE_C'} 12 | self._attributes = ['Section_parameters'] 13 | 14 | -------------------------------------------------------------------------------- /pycp2k/classes/_vwn4.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _vwn4(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Section_parameters = None 8 | self.Scale_c = None 9 | self.Functional_type = None 10 | self._name = "VWN" 11 | self._keywords = {'Functional_type': 'FUNCTIONAL_TYPE', 'Scale_c': 'SCALE_C'} 12 | self._attributes = ['Section_parameters'] 13 | 14 | -------------------------------------------------------------------------------- /pycp2k/classes/_vwn5.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _vwn5(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Section_parameters = None 8 | self.Scale_c = None 9 | self.Functional_type = None 10 | self._name = "VWN" 11 | self._keywords = {'Functional_type': 'FUNCTIONAL_TYPE', 'Scale_c': 'SCALE_C'} 12 | self._attributes = ['Section_parameters'] 13 | 14 | -------------------------------------------------------------------------------- /pycp2k/classes/_walkers_file_name1.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _walkers_file_name1(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Default_keyword = [] 8 | self._name = "WALKERS_FILE_NAME" 9 | self._repeated_default_keywords = {'Default_keyword': 'DEFAULT_KEYWORD'} 10 | self._attributes = ['Default_keyword'] 11 | 12 | -------------------------------------------------------------------------------- /pycp2k/classes/_walls1.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _walls1(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Wall_skin = None 8 | self.Type = None 9 | self.K = None 10 | self._name = "WALLS" 11 | self._keywords = {'Wall_skin': 'WALL_SKIN', 'K': 'K', 'Type': 'TYPE'} 12 | 13 | -------------------------------------------------------------------------------- /pycp2k/classes/_wavelet1.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _wavelet1(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Scf_type = None 8 | self._name = "WAVELET" 9 | self._keywords = {'Scf_type': 'SCF_TYPE'} 10 | 11 | -------------------------------------------------------------------------------- /pycp2k/classes/_wavelet2.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _wavelet2(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Scf_type = None 8 | self._name = "WAVELET" 9 | self._keywords = {'Scf_type': 'SCF_TYPE'} 10 | 11 | -------------------------------------------------------------------------------- /pycp2k/classes/_wavelet3.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _wavelet3(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Scf_type = None 8 | self._name = "WAVELET" 9 | self._keywords = {'Scf_type': 'SCF_TYPE'} 10 | 11 | -------------------------------------------------------------------------------- /pycp2k/classes/_xalpha1.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _xalpha1(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Section_parameters = None 8 | self.Xa = None 9 | self.Scale_x = None 10 | self._name = "XALPHA" 11 | self._keywords = {'Xa': 'XA', 'Scale_x': 'SCALE_X'} 12 | self._attributes = ['Section_parameters'] 13 | 14 | -------------------------------------------------------------------------------- /pycp2k/classes/_xalpha2.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _xalpha2(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Section_parameters = None 8 | self.Xa = None 9 | self.Scale_x = None 10 | self._name = "XALPHA" 11 | self._keywords = {'Xa': 'XA', 'Scale_x': 'SCALE_X'} 12 | self._attributes = ['Section_parameters'] 13 | 14 | -------------------------------------------------------------------------------- /pycp2k/classes/_xalpha3.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _xalpha3(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Section_parameters = None 8 | self.Xa = None 9 | self.Scale_x = None 10 | self._name = "XALPHA" 11 | self._keywords = {'Xa': 'XA', 'Scale_x': 'SCALE_X'} 12 | self._attributes = ['Section_parameters'] 13 | 14 | -------------------------------------------------------------------------------- /pycp2k/classes/_xalpha4.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _xalpha4(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Section_parameters = None 8 | self.Xa = None 9 | self.Scale_x = None 10 | self._name = "XALPHA" 11 | self._keywords = {'Xa': 'XA', 'Scale_x': 'SCALE_X'} 12 | self._attributes = ['Section_parameters'] 13 | 14 | -------------------------------------------------------------------------------- /pycp2k/classes/_xalpha5.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _xalpha5(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Section_parameters = None 8 | self.Xa = None 9 | self.Scale_x = None 10 | self._name = "XALPHA" 11 | self._keywords = {'Xa': 'XA', 'Scale_x': 'SCALE_X'} 12 | self._attributes = ['Section_parameters'] 13 | 14 | -------------------------------------------------------------------------------- /pycp2k/classes/_xc_grid1.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _xc_grid1(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Xc_smooth_rho = None 8 | self.Xc_deriv = None 9 | self.Use_finer_grid = None 10 | self._name = "XC_GRID" 11 | self._keywords = {'Use_finer_grid': 'USE_FINER_GRID', 'Xc_deriv': 'XC_DERIV', 'Xc_smooth_rho': 'XC_SMOOTH_RHO'} 12 | 13 | -------------------------------------------------------------------------------- /pycp2k/classes/_xc_grid2.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _xc_grid2(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Xc_smooth_rho = None 8 | self.Xc_deriv = None 9 | self.Use_finer_grid = None 10 | self._name = "XC_GRID" 11 | self._keywords = {'Use_finer_grid': 'USE_FINER_GRID', 'Xc_deriv': 'XC_DERIV', 'Xc_smooth_rho': 'XC_SMOOTH_RHO'} 12 | 13 | -------------------------------------------------------------------------------- /pycp2k/classes/_xc_grid3.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _xc_grid3(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Xc_smooth_rho = None 8 | self.Xc_deriv = None 9 | self.Use_finer_grid = None 10 | self._name = "XC_GRID" 11 | self._keywords = {'Use_finer_grid': 'USE_FINER_GRID', 'Xc_deriv': 'XC_DERIV', 'Xc_smooth_rho': 'XC_SMOOTH_RHO'} 12 | 13 | -------------------------------------------------------------------------------- /pycp2k/classes/_xc_grid4.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _xc_grid4(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Xc_smooth_rho = None 8 | self.Xc_deriv = None 9 | self.Use_finer_grid = None 10 | self._name = "XC_GRID" 11 | self._keywords = {'Use_finer_grid': 'USE_FINER_GRID', 'Xc_deriv': 'XC_DERIV', 'Xc_smooth_rho': 'XC_SMOOTH_RHO'} 12 | 13 | -------------------------------------------------------------------------------- /pycp2k/classes/_xc_grid5.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _xc_grid5(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Xc_smooth_rho = None 8 | self.Xc_deriv = None 9 | self.Use_finer_grid = None 10 | self._name = "XC_GRID" 11 | self._keywords = {'Use_finer_grid': 'USE_FINER_GRID', 'Xc_deriv': 'XC_DERIV', 'Xc_smooth_rho': 'XC_SMOOTH_RHO'} 12 | 13 | -------------------------------------------------------------------------------- /pycp2k/classes/_xgga1.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _xgga1(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Section_parameters = None 8 | self.Functional = None 9 | self._name = "XGGA" 10 | self._keywords = {'Functional': 'FUNCTIONAL'} 11 | self._attributes = ['Section_parameters'] 12 | 13 | -------------------------------------------------------------------------------- /pycp2k/classes/_xgga2.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _xgga2(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Section_parameters = None 8 | self.Functional = None 9 | self._name = "XGGA" 10 | self._keywords = {'Functional': 'FUNCTIONAL'} 11 | self._attributes = ['Section_parameters'] 12 | 13 | -------------------------------------------------------------------------------- /pycp2k/classes/_xgga3.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _xgga3(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Section_parameters = None 8 | self.Functional = None 9 | self._name = "XGGA" 10 | self._keywords = {'Functional': 'FUNCTIONAL'} 11 | self._attributes = ['Section_parameters'] 12 | 13 | -------------------------------------------------------------------------------- /pycp2k/classes/_xgga4.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _xgga4(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Section_parameters = None 8 | self.Functional = None 9 | self._name = "XGGA" 10 | self._keywords = {'Functional': 'FUNCTIONAL'} 11 | self._attributes = ['Section_parameters'] 12 | 13 | -------------------------------------------------------------------------------- /pycp2k/classes/_xgga5.py: -------------------------------------------------------------------------------- 1 | from pycp2k.inputsection import InputSection 2 | 3 | 4 | class _xgga5(InputSection): 5 | def __init__(self): 6 | InputSection.__init__(self) 7 | self.Section_parameters = None 8 | self.Functional = None 9 | self._name = "XGGA" 10 | self._keywords = {'Functional': 'FUNCTIONAL'} 11 | self._attributes = ['Section_parameters'] 12 | 13 | -------------------------------------------------------------------------------- /pycp2k/config.py: -------------------------------------------------------------------------------- 1 | #! /usr/bin/env python 2 | # -*- coding: utf-8 -*- 3 | 4 | cp2k_default_command = "cp2k.popt" 5 | mpi_default_command = "" 6 | mpi_on_default = False 7 | build_version = "5.1" 8 | build_revision = "svn:18091" 9 | --------------------------------------------------------------------------------