Index

A

adjust_to_geo() (in module orbkit.grid) all_mo (in module orbkit.options) amira_creator() (in module orbkit.output) ao_creator() (in module orbkit.core)

ao_spec (in module orbkit.multiple_files) ao_spherical (in module orbkit.multiple_files) atom2index() (in module orbkit.extras) atoms() (orbkit.qcinfo.QCinfo method)

C

calc_ao() (in module orbkit.extras) calc_mo (in module orbkit.options) calc_mo() (in module orbkit.extras) cartesian2spherical() (in module orbkit.core) cartesian2spherical_aoom() (in module orbkit.analytical_integrals) center_grid (in module orbkit.options) center_grid() (in module orbkit.grid) check_if_exists() (in module orbkit.options)

check_options() (in module orbkit.options) CIinfo (class in orbkit.qcinfo) compute_mo_list() (in module orbkit.multiple_files) construct_qc() (in module orbkit.multiple_files) contour_mult_mo() (in module orbkit.multiple_files) convert_cclib() (in module orbkit.read) create_mo_coeff() (in module orbkit.core) cube_creator() (in module orbkit.output) cyl2cart_vector() (in module orbkit.grid)

D

d3r (in module orbkit.grid) data_interp() (in module orbkit.multiple_files) delta_ (in module orbkit.grid)

display() (in module orbkit.display) drv (in module orbkit.options) drv_options (in module orbkit.options)

F

filename (in module orbkit.options)

format_geo() (orbkit.qcinfo.QCinfo method)

G

geo_info (in module orbkit.multiple_files) geo_spec_all (in module orbkit.multiple_files) get_ao_dipole_matrix() (in module orbkit.analytical_integrals) get_ao_overlap() (in module orbkit.analytical_integrals) get_ase_atoms() (orbkit.qcinfo.QCinfo method) get_atom2mo() (in module orbkit.analytical_integrals) get_atom_symbol() (in module orbkit.qcinfo) get_bc() (orbkit.qcinfo.QCinfo method) get_cart2sph() (in module orbkit.core) get_coc() (orbkit.qcinfo.QCinfo method) get_com() (orbkit.qcinfo.QCinfo method) get_dipole_moment() (in module orbkit.analytical_integrals) get_extrapolation() (in module orbkit.multiple_files) get_grid() (in module orbkit.grid)

get_lc() (in module orbkit.analytical_integrals) get_lxlylz() (in module orbkit.core) get_mo_overlap() (in module orbkit.analytical_integrals) get_mo_overlap_matrix() (in module orbkit.analytical_integrals) get_moom_atoms() (in module orbkit.analytical_integrals) get_nuclear_dipole_moment() (in module orbkit.analytical_integrals) get_options() (in module orbkit.options) get_shape() (in module orbkit.grid) grid2vector() (in module orbkit.grid) grid_file (in module orbkit.options) grid_init() (in module orbkit.grid) grid_sym_op() (in module orbkit.grid) grid_translate() (in module orbkit.grid) gross_atomic_density (in module orbkit.options) gross_atomic_density() (in module orbkit.extras)

H

HDF5_creator() (in module orbkit.output)

hx_network_creator() (in module orbkit.output)

I

index_list (in module orbkit.multiple_files) init() (in module orbkit.grid) (in module orbkit.main) init_display() (in module orbkit.display) init_grid() (in module orbkit.grid) interactive (in module orbkit.options) interpolate_all() (in module orbkit.multiple_files)

inversion() (in module orbkit.grid) is_initialized (in module orbkit.grid) is_initiated (in module orbkit.display) is_mo_spec() (in module orbkit.core) is_regular (in module orbkit.grid) is_vector (in module orbkit.grid) itype (in module orbkit.options) itypes (in module orbkit.options)

L

l_deg() (in module orbkit.core)

log_fid (in module orbkit.display)

M

main_output() (in module orbkit.output) main_read() (in module orbkit.read) matrix_grid2vector() (in module orbkit.grid) matrix_vector2grid() (in module orbkit.grid) max_ (in module orbkit.grid) min_ (in module orbkit.grid) mo_coeff_all (in module orbkit.multiple_files) mo_creator() (in module orbkit.core)

mo_energy_all (in module orbkit.multiple_files) mo_occ_all (in module orbkit.multiple_files) mo_select() (in module orbkit.read) mo_set (in module orbkit.options) mo_set() (in module orbkit.extras) mo_tefd (in module orbkit.options) mo_transition_flux_density() (in module orbkit.extras) mv2g() (in module orbkit.grid)

N

N_ (in module orbkit.grid) no_log (in module orbkit.options) no_output (in module orbkit.options)

no_slice (in module orbkit.options) numerical_mulliken_charges() (in module orbkit.extras) numproc (in module orbkit.options)

O

orbkit.analytical_integrals (module) orbkit.core (module) orbkit.display (module) orbkit.extras (module) orbkit.grid (module) orbkit.main (module) orbkit.multiple_files (module) orbkit.options (module) orbkit.output (module) orbkit.qcinfo (module)

orbkit.read (module) order_manually() (in module orbkit.multiple_files) order_mo() (in module orbkit.multiple_files) order_mo_higher_deg() (in module orbkit.multiple_files) order_pm() (in module orbkit.multiple_files) order_using_analytical_overlap() (in module orbkit.multiple_files) order_using_extrapolation() (in module orbkit.multiple_files) otype (in module orbkit.options) otypes (in module orbkit.options) outputname (in module orbkit.options)

P

plot() (in module orbkit.multiple_files)

print2D() (in module orbkit.analytical_integrals)

Q

QCinfo (class in orbkit.qcinfo)

quiet (in module orbkit.options)

R

random_grid (in module orbkit.options) random_grid() (in module orbkit.grid) read() (in module orbkit.grid) (in module orbkit.multiple_files) read_aomix() (in module orbkit.read) read_gamess() (in module orbkit.read) read_gaussian_fchk() (in module orbkit.read) read_gaussian_log() (in module orbkit.read) read_hdf5() (in module orbkit.multiple_files) read_molden() (in module orbkit.read)

read_nist() (in module orbkit.qcinfo) read_wfn() (in module orbkit.read) read_wfx() (in module orbkit.read) read_with_cclib() (in module orbkit.read) reflect() (in module orbkit.grid) reset_grid() (in module orbkit.grid) rho_compute() (in module orbkit.core) rho_compute_no_slice() (in module orbkit.core) rot() (in module orbkit.grid) run_orbkit() (in module orbkit.main) run_standalone() (in module orbkit.main)

S

save_hdf5() (in module orbkit.multiple_files) select_spin() (orbkit.qcinfo.QCinfo method) set_grid() (in module orbkit.grid) show_selected_mos() (in module orbkit.multiple_files) slice_rho() (in module orbkit.core)

sort_mo_sym() (orbkit.qcinfo.QCinfo method) sph2cart_vector() (in module orbkit.grid) spin_check() (in module orbkit.read) standard_mass() (in module orbkit.qcinfo) sym (in module orbkit.multiple_files)

T

todict() (in module orbkit.grid) (orbkit.qcinfo.QCinfo method)

tolist() (in module orbkit.grid)

V

vector (in module orbkit.options)

vector2grid() (in module orbkit.grid) view() (orbkit.qcinfo.QCinfo method)

X

x (in module orbkit.grid)

Y

y (in module orbkit.grid)

Z

z (in module orbkit.grid)

z_reduced_density (in module orbkit.options)