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) AOClass() (in module orbkit.orbitals) atom2index() (in module orbkit.extras) atoms() (orbkit.qcinfo.QCinfo method)

C

calc_ao() (in module orbkit.extras) calc_jmo() (in module orbkit.extras) calc_mo (in module orbkit.options) calc_mo() (in module orbkit.extras) calc_mo_matrix() (in module orbkit.core) 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) cube_creator() (in module orbkit.output) cyl2cart_vector() (in module orbkit.grid)

D

d3r (in module orbkit.grid) 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

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_bc() (orbkit.qcinfo.QCinfo method) get_charge() (orbkit.qcinfo.QCinfo method) get_coc() (orbkit.qcinfo.QCinfo method) get_com() (orbkit.qcinfo.QCinfo method) get_dipole_moment() (in module orbkit.analytical_integrals) get_grid() (in module orbkit.grid) get_lc() (in module orbkit.analytical_integrals) 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

hx_network_creator() (in module orbkit.output)

I

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) inversion() (in module orbkit.grid)

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

L

log_fid (in module orbkit.display)

M

main_output() (in module orbkit.output) matrix_grid2vector() (in module orbkit.grid) matrix_vector2grid() (in module orbkit.grid) max_ (in module orbkit.grid) min_ (in module orbkit.grid)

mo_creator() (in module orbkit.core) mo_set (in module orbkit.options) mo_set() (in module orbkit.extras) MOClass() (in module orbkit.orbitals) 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) nuclear_repulsion (orbkit.qcinfo.QCinfo attribute) 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.options (module)

orbkit.output (module) orbkit.qcinfo (module) orbkit.read (module) orbkit.read.multiple_files (module) otype (in module orbkit.options) otypes (in module orbkit.options) outputname (in module orbkit.options)

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) 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

select_spin() (orbkit.qcinfo.QCinfo method) set_grid() (in module orbkit.grid)

slice_rho() (in module orbkit.core) sph2cart_vector() (in module orbkit.grid)

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)