Index

A

add_cv() (metafalcon.gui.gui.metafalcon_app method) add_property() (metafalcon.analysis.analyze.analyze_trajectory method) add_restart() (in module metafalcon.analysis.reset) analyze() (metafalcon.analysis.analyze.analyze_trajectory method) analyze_trajectory (class in metafalcon.analysis.analyze)

angle() (in module metafalcon.cvs.cvfunctions) angular_momentum() (metafalcon.md.moleculardynamics method) animate_1dvg() (metafalcon.analysis.reconstruct.reconstruct_metadynamics method) animate_2dvg() (metafalcon.analysis.reconstruct.reconstruct_metadynamics method) append_to_head() (metafalcon.interfaces.gaussian.iface_gaussian method)

B

bond() (in module metafalcon.cvs.cvfunctions)

C

calculate() (metafalcon.interfaces.dftbaby.iface_dftbaby method) (metafalcon.interfaces.dftbplus.iface_dftbplus method) (metafalcon.interfaces.gaussian.iface_gaussian method) (metafalcon.interfaces.molpro.iface_molpro method) (metafalcon.interfaces.mopac.iface_mopac method) (metafalcon.interfaces.turbomole.iface_turbomole method) cancel_cv_edit() (metafalcon.gui.gui.metafalcon_app method) cap_file() (in module metafalcon.analysis.reset) cap_gradfile() (in module metafalcon.analysis.reset) check_cn_parameters() (in module metafalcon.cvs.cvfunctions) check_ridft() (metafalcon.cvs.mullcharge.cv_mullcharge method) cn() (in module metafalcon.cvs.cvfunctions) cn_i() (in module metafalcon.cvs.cvfunctions) collect_cv_general() (metafalcon.gui.gui.metafalcon_app method) collect_cv_plot() (metafalcon.gui.gui.metafalcon_app method) collect_cv_wall() (metafalcon.gui.gui.metafalcon_app method) collect_forms() (metafalcon.gui.gui.metafalcon_app method) collect_forms_init() (metafalcon.gui.gui.metafalcon_app method) collect_forms_md() (metafalcon.gui.gui.metafalcon_app method) collect_forms_meta() (metafalcon.gui.gui.metafalcon_app method)

configfile (metafalcon.gui.gui.metafalcon_app attribute) convert_units() (metafalcon.cvs.cv.cv method) customcv() (in module metafalcon.cvcustom) cv (class in metafalcon.cvs.cv) cv_angle (class in metafalcon.cvs.angle) cv_balaban (class in metafalcon.cvs.balaban) cv_bond (class in metafalcon.cvs.bond) cv_cn (class in metafalcon.cvs.cn) cv_cremerpople_phi (class in metafalcon.cvs.cremerpople_phi) cv_cremerpople_q (class in metafalcon.cvs.cremerpople_q) cv_cremerpople_theta (class in metafalcon.cvs.cremerpople_theta) cv_custom (class in metafalcon.cvs.custom) cv_energygap (class in metafalcon.cvs.energygap) cv_firsteigenvalue (class in metafalcon.cvs.firsteigenvalue) cv_mullcharge (class in metafalcon.cvs.mullcharge) cv_noon (class in metafalcon.cvs.noon) cv_noongap (class in metafalcon.cvs.noongap) cv_shortestbond (class in metafalcon.cvs.shortestbond) cv_template (class in metafalcon.cvs.cv_template) cv_torsion (class in metafalcon.cvs.torsion) cv_wiener (class in metafalcon.cvs.wiener)

D

d_A() (in module metafalcon.cvs.cremerpople) d_B() (in module metafalcon.cvs.cremerpople) dangle() (in module metafalcon.cvs.cvfunctions) dbond() (in module metafalcon.cvs.cvfunctions) dcn_i() (in module metafalcon.cvs.cvfunctions) dcustomcv() (in module metafalcon.cvcustom) delete_cv() (metafalcon.gui.gui.metafalcon_app method) delete_tmpfile() (metafalcon.cvs.cv.cv method) disable_widgets() (metafalcon.gui.gui.metafalcon_app method) dlog_lower() (in module metafalcon.wall) dlog_upper() (in module metafalcon.wall) dn() (in module metafalcon.cvs.cremerpople)

do_dft_calculation() (in module metafalcon.cvs.mulliken) dPhi() (in module metafalcon.cvs.cremerpople) dPhi_dZ() (in module metafalcon.cvs.cremerpople) dpolynomial_lower() (in module metafalcon.wall) dpolynomial_upper() (in module metafalcon.wall) dQ() (in module metafalcon.cvs.cremerpople) dq2() (in module metafalcon.cvs.cremerpople) dq3() (in module metafalcon.cvs.cremerpople) dQ_dZ() (in module metafalcon.cvs.cremerpople) drehung() (in module metafalcon.cvs.cremerpople) dTheta() (in module metafalcon.cvs.cremerpople) dtorsion() (in module metafalcon.cvs.cvfunctions) dZ_dR() (in module metafalcon.cvs.cremerpople)

E

edit_cv() (metafalcon.gui.gui.metafalcon_app method) eliminate_rot() (metafalcon.md.moleculardynamics method) eliminate_trans() (metafalcon.md.moleculardynamics method) enable_calccfg() (metafalcon.gui.gui.metafalcon_app method) enable_init_exist_widgets() (metafalcon.gui.gui.metafalcon_app method) enable_init_gen_widgets() (metafalcon.gui.gui.metafalcon_app method)

enable_init_use_widgets() (metafalcon.gui.gui.metafalcon_app method) enable_meta_widgets() (metafalcon.gui.gui.metafalcon_app method) enable_onlywall() (metafalcon.gui.gui.metafalcon_app method) enable_thermcfg() (metafalcon.gui.gui.metafalcon_app method) enable_wall() (metafalcon.gui.gui.metafalcon_app method) enable_widgets() (metafalcon.gui.gui.metafalcon_app method) enter_edit_mode() (metafalcon.gui.gui.metafalcon_app method)

F

fill_cv_general() (metafalcon.gui.gui.metafalcon_app method) fill_cv_plot() (metafalcon.gui.gui.metafalcon_app method) fill_cv_wall() (metafalcon.gui.gui.metafalcon_app method) fill_forms() (metafalcon.gui.gui.metafalcon_app method) fill_forms_cv() (metafalcon.gui.gui.metafalcon_app method) fill_forms_init() (metafalcon.gui.gui.metafalcon_app method) fill_forms_md() (metafalcon.gui.gui.metafalcon_app method) fill_forms_meta() (metafalcon.gui.gui.metafalcon_app method) find_A() (in module metafalcon.cvs.cremerpople)

find_B() (in module metafalcon.cvs.cremerpople) find_n() (in module metafalcon.cvs.cremerpople) find_phi() (in module metafalcon.cvs.cremerpople) find_phi_cos() (in module metafalcon.cvs.cremerpople) find_phi_sin() (in module metafalcon.cvs.cremerpople) find_Q() (in module metafalcon.cvs.cremerpople) find_q2() (in module metafalcon.cvs.cremerpople) find_q3() (in module metafalcon.cvs.cremerpople) find_theta() (in module metafalcon.cvs.cremerpople) from_energyunit() (in module metafalcon.constants)

G

gauss() (metafalcon.analysis.reconstruct.reconstruct_metadynamics method) generate_initial() (in module metafalcon.initial) get_1dvg() (metafalcon.analysis.reconstruct.reconstruct_metadynamics method) get_adjacencymatrix() (metafalcon.cvs.balaban.cv_balaban method) get_angular_velocity() (metafalcon.md.moleculardynamics method) get_balaban() (metafalcon.cvs.balaban.cv_balaban method) get_centerofmass() (metafalcon.md.moleculardynamics method) get_cfg() (metafalcon.md.moleculardynamics method) (metafalcon.meta.metadynamics method) get_charges() (in module metafalcon.cvs.mulliken) get_coefficients() (metafalcon.cvs.mulliken.mulliken method) get_coefficients_deortho() (in module metafalcon.cvs.noon) get_coefficients_molpro() (in module metafalcon.cvs.noon) (in module metafalcon.cvs.noongap) get_coefficients_ortho() (in module metafalcon.cvs.noon) (in module metafalcon.cvs.noongap) get_coupled_energies_grads() (metafalcon.meta.metadynamics method) get_d() (in module metafalcon.cvs.cvfunctions) get_D() (metafalcon.cvs.mulliken.mulliken method) get_D_os() (metafalcon.cvs.mulliken.mulliken method) get_dbalaban() (metafalcon.cvs.balaban.cv_balaban method) get_ddistancematrix() (metafalcon.cvs.balaban.cv_balaban method) get_derivative_eigenvalue() (metafalcon.cvs.firsteigenvalue.cv_firsteigenvalue method) get_distancematrix() (metafalcon.cvs.balaban.cv_balaban method) (metafalcon.cvs.firsteigenvalue.cv_firsteigenvalue method) get_dnoon_numerical() (metafalcon.cvs.noon.cv_noon method) (metafalcon.cvs.noongap.cv_noongap method) get_ds_dr() (metafalcon.cvs.cv.cv method) get_dvg_ds() (metafalcon.meta.metadynamics method) get_edges() (metafalcon.cvs.balaban.cv_balaban method) get_ekin() (metafalcon.md.moleculardynamics method) get_energy() (metafalcon.interfaces.iface.iface method)

get_forces() (metafalcon.meta.metadynamics method) get_gradient() (metafalcon.interfaces.iface.iface method) get_grid_children() (metafalcon.gui.gui.metafalcon_app method) get_height() (metafalcon.meta.metadynamics method) get_initial_from_log() (in module metafalcon.initial) get_initial_random() (in module metafalcon.initial) get_kwargs() (metafalcon.cvs.cv.cv method) get_laststep_from_log() (in module metafalcon.initial) get_mulliken_charges() (metafalcon.cvs.mulliken.mulliken method) get_nat() (in module metafalcon.analysis.reset) get_ndvg() (metafalcon.analysis.reconstruct.reconstruct_metadynamics method) get_new_charges_dftb() (in module metafalcon.cvs.mulliken) get_new_charges_tm() (in module metafalcon.cvs.mulliken) get_noon() (metafalcon.cvs.noon.cv_noon method) (metafalcon.cvs.noongap.cv_noongap method) get_norbitals_molpro() (in module metafalcon.cvs.noon) (in module metafalcon.cvs.noongap) get_orbitals_molproxml() (in module metafalcon.cvs.noon) (in module metafalcon.cvs.noongap) get_overlap_molpro() (in module metafalcon.cvs.noon) (in module metafalcon.cvs.noongap) get_population_molpro() (in module metafalcon.cvs.noon) (in module metafalcon.cvs.noongap) get_properties() (metafalcon.analysis.analyze.analyze_trajectory method) get_s() (metafalcon.cvs.cv.cv method) get_tab_children() (metafalcon.gui.gui.metafalcon_app method) get_temperature() (in module metafalcon.initial) (metafalcon.md.moleculardynamics method) get_temperature_distribution() (in module metafalcon.initial) get_vg() (metafalcon.meta.metadynamics method) get_wiener() (in module metafalcon.cvs.wiener) getNatPop() (in module metafalcon.cvs.noon) (in module metafalcon.cvs.noongap)

I

iface (class in metafalcon.interfaces.iface) iface_dftbaby (class in metafalcon.interfaces.dftbaby) iface_dftbplus (class in metafalcon.interfaces.dftbplus) iface_gaussian (class in metafalcon.interfaces.gaussian) iface_molpro (class in metafalcon.interfaces.molpro) iface_mopac (class in metafalcon.interfaces.mopac) iface_turbomole (class in metafalcon.interfaces.turbomole) import_forms() (metafalcon.gui.gui.metafalcon_app method)

init_menubar() (metafalcon.gui.gui.metafalcon_app method) initialCalculation() (metafalcon.interfaces.dftbplus.iface_dftbplus method) initialize() (metafalcon.cvs.cv.cv method) (metafalcon.cvs.energygap.cv_energygap method) (metafalcon.cvs.noon.cv_noon method) (metafalcon.cvs.noongap.cv_noongap method) initialize_vg() (metafalcon.meta.metadynamics method) initiate_trajectory() (metafalcon.md.moleculardynamics method)

L

leave_edit_mode() (metafalcon.gui.gui.metafalcon_app method) log2xyz() (metafalcon.analysis.analyze.analyze_trajectory method)

log_lower() (in module metafalcon.wall) log_upper() (in module metafalcon.wall)

M

main() (in module metafalcon.gui.gui) Matrix() (in module metafalcon.cvs.cremerpople) metadynamics (class in metafalcon.meta) metafalcon (module) metafalcon.analysis (module) metafalcon.analysis.analyze (module) metafalcon.analysis.reconstruct (module) metafalcon.analysis.reset (module) metafalcon.atoms (module) metafalcon.constants (module) metafalcon.cvcustom (module) metafalcon.cvs (module) metafalcon.cvs.angle (module) metafalcon.cvs.balaban (module) metafalcon.cvs.bond (module) metafalcon.cvs.cn (module) metafalcon.cvs.cremerpople (module) metafalcon.cvs.cremerpople_phi (module) metafalcon.cvs.cremerpople_q (module) metafalcon.cvs.cremerpople_theta (module) metafalcon.cvs.custom (module) metafalcon.cvs.cv (module) metafalcon.cvs.cv_template (module) metafalcon.cvs.cvfunctions (module) metafalcon.cvs.energygap (module) metafalcon.cvs.firsteigenvalue (module) metafalcon.cvs.mullcharge (module) metafalcon.cvs.mulliken (module) metafalcon.cvs.noon (module)

metafalcon.cvs.noongap (module) metafalcon.cvs.shortestbond (module) metafalcon.cvs.torsion (module) metafalcon.cvs.types (module) metafalcon.cvs.wiener (module) metafalcon.gui (module) metafalcon.gui.configure_base (module) metafalcon.gui.configure_therm (module) metafalcon.gui.gui (module) metafalcon.gui.multiinput (module) metafalcon.initial (module) metafalcon.interfaces (module) metafalcon.interfaces.dftbaby (module) metafalcon.interfaces.dftbplus (module) metafalcon.interfaces.gaussian (module) metafalcon.interfaces.iface (module) metafalcon.interfaces.molpro (module) metafalcon.interfaces.mopac (module) metafalcon.interfaces.turbomole (module) metafalcon.interfaces.types (module) metafalcon.md (module) metafalcon.meta (module) metafalcon.wall (module) metafalcon.xyz (module) metafalcon_app (class in metafalcon.gui.gui) moleculardynamics (class in metafalcon.md) moment_of_inertia() (metafalcon.md.moleculardynamics method) momentum() (metafalcon.md.moleculardynamics method) mulliken (class in metafalcon.cvs.mulliken)

N

n_d() (in module metafalcon.cvs.cremerpople)

numeric_derive() (in module metafalcon.cvs.cremerpople)

P

plot_1dvg() (metafalcon.analysis.reconstruct.reconstruct_metadynamics method) plot_2dvg() (metafalcon.analysis.reconstruct.reconstruct_metadynamics method) plot_temperature_distribution() (in module metafalcon.initial)

plot_wall() (in module metafalcon.wall) polynomial_lower() (in module metafalcon.wall) polynomial_upper() (in module metafalcon.wall)

R

read_config() (metafalcon.gui.gui.metafalcon_app method) read_initial() (in module metafalcon.initial) read_input() (metafalcon.analysis.analyze.analyze_trajectory method) (metafalcon.md.moleculardynamics method) (metafalcon.meta.metadynamics method) read_trajectory() (in module metafalcon.xyz) read_xyz() (in module metafalcon.xyz) reconstruct_metadynamics (class in metafalcon.analysis.reconstruct) reconstruct_vg() (metafalcon.analysis.reconstruct.reconstruct_metadynamics method) remove_property() (metafalcon.analysis.analyze.analyze_trajectory method) reset_forms() (metafalcon.gui.gui.metafalcon_app method) reset_log() (in module metafalcon.analysis.reset) reset_properties() (metafalcon.analysis.analyze.analyze_trajectory method)

reset_vg() (in module metafalcon.analysis.reset) reset_width() (metafalcon.cvs.cv.cv method) reshape() (in module metafalcon.cvs.cremerpople) retranslateUi() (metafalcon.gui.configure_base.Ui_dialog_base method) (metafalcon.gui.configure_therm.Ui_dialog_thermcfg method) (metafalcon.gui.multiinput.Ui_MainWindow method) rot_rodrigues() (in module metafalcon.xyz) rot_x() (in module metafalcon.xyz) rot_y() (in module metafalcon.xyz) rot_z() (in module metafalcon.xyz) run_g09() (in module metafalcon.interfaces.gaussian) run_molpro() (in module metafalcon.cvs.noon) (in module metafalcon.cvs.noongap)

S

save_config() (metafalcon.gui.gui.metafalcon_app method) save_cv_edit() (metafalcon.gui.gui.metafalcon_app method) save_input() (metafalcon.analysis.analyze.analyze_trajectory method) schwerpunkt() (in module metafalcon.cvs.cremerpople) set_coordinates() (metafalcon.analysis.analyze.analyze_trajectory method) (metafalcon.md.moleculardynamics method) set_coords() (metafalcon.interfaces.iface.iface method) set_cvcfg() (metafalcon.gui.gui.metafalcon_app method) set_dftb_object() (metafalcon.cvs.mullcharge.cv_mullcharge method) (metafalcon.meta.metadynamics method) set_end() (metafalcon.analysis.analyze.analyze_trajectory method) set_energy_and_accel() (metafalcon.md.moleculardynamics method) set_ifacecfg() (metafalcon.gui.gui.metafalcon_app method) set_keys_and_dtypes() (metafalcon.gui.gui.metafalcon_app method) set_logdir() (metafalcon.gui.gui.metafalcon_app method) set_nlog() (metafalcon.analysis.analyze.analyze_trajectory method) set_order() (metafalcon.cvs.mulliken.mulliken method) set_plot() (metafalcon.cvs.cv.cv method) set_S() (metafalcon.cvs.mulliken.mulliken method) set_s_and_ds() (metafalcon.cvs.angle.cv_angle method) (metafalcon.cvs.balaban.cv_balaban method) (metafalcon.cvs.bond.cv_bond method) (metafalcon.cvs.cn.cv_cn method) (metafalcon.cvs.cremerpople_phi.cv_cremerpople_phi method) (metafalcon.cvs.cremerpople_q.cv_cremerpople_q method) (metafalcon.cvs.cremerpople_theta.cv_cremerpople_theta method) (metafalcon.cvs.custom.cv_custom method) (metafalcon.cvs.cv_template.cv_template method) (metafalcon.cvs.energygap.cv_energygap method) (metafalcon.cvs.firsteigenvalue.cv_firsteigenvalue method) (metafalcon.cvs.mullcharge.cv_mullcharge method) (metafalcon.cvs.noon.cv_noon method) (metafalcon.cvs.noongap.cv_noongap method) (metafalcon.cvs.shortestbond.cv_shortestbond method) (metafalcon.cvs.torsion.cv_torsion method) (metafalcon.cvs.wiener.cv_wiener method) (metafalcon.meta.metadynamics method)

set_start() (metafalcon.analysis.analyze.analyze_trajectory method) set_step() (metafalcon.cvs.cv.cv method) set_stride() (metafalcon.analysis.analyze.analyze_trajectory method) set_symbols() (metafalcon.cvs.mulliken.mulliken method) (metafalcon.interfaces.iface.iface method) set_thermcfg() (metafalcon.gui.gui.metafalcon_app method) set_thresh_value() (metafalcon.meta.metadynamics method) set_update() (metafalcon.cvs.cv.cv method) set_velocities() (metafalcon.md.moleculardynamics method) set_wall() (metafalcon.cvs.cv.cv method) set_wall_s() (metafalcon.cvs.cv.cv method) set_xyz_filename() (metafalcon.gui.gui.metafalcon_app method) setupUi() (metafalcon.gui.configure_base.Ui_dialog_base method) (metafalcon.gui.configure_therm.Ui_dialog_thermcfg method) (metafalcon.gui.multiinput.Ui_MainWindow method) shift_to_centerofmass() (metafalcon.md.moleculardynamics method)

T

to_energyunit() (in module metafalcon.constants) toggle_multistate() (metafalcon.gui.gui.metafalcon_app method) toggle_wt() (metafalcon.gui.gui.metafalcon_app method)

torsion() (in module metafalcon.cvs.cvfunctions) trans_x() (in module metafalcon.xyz) trans_y() (in module metafalcon.xyz) trans_z() (in module metafalcon.xyz)

U

Ui_dialog_base (class in metafalcon.gui.configure_base) Ui_dialog_thermcfg (class in metafalcon.gui.configure_therm)

Ui_MainWindow (class in metafalcon.gui.multiinput) update_vg() (metafalcon.meta.metadynamics method)

V

verlet() (metafalcon.md.moleculardynamics method)

view_docs() (metafalcon.gui.gui.metafalcon_app method)

W

wiener() (in module metafalcon.cvs.cvfunctions) write_initial() (in module metafalcon.initial) write_initial_step() (metafalcon.md.moleculardynamics method)

write_step() (metafalcon.md.moleculardynamics method) write_trajectory() (in module metafalcon.xyz) write_xyz() (in module metafalcon.xyz)