Index

_

__init__() (vibeqc.BandStructure method) (vibeqc.CubeGrid method) (vibeqc.DensityOfStates method) (vibeqc.DipoleMoment method) (vibeqc.KPath method) (vibeqc.MemoryEstimate method)

A

analyze_symmetry (in module vibeqc) Atom (in module vibeqc)

attach_symmetry (in module vibeqc) available_memory_bytes() (in module vibeqc)

B

band_structure() (in module vibeqc) band_structure_figure() (in module vibeqc.plot) band_structure_hcore() (in module vibeqc) BandDiag (in module vibeqc) bands_dos_figure() (in module vibeqc.plot) BandStructure (class in vibeqc) banner() (in module vibeqc)

BasisSet (in module vibeqc) bloch_sum (in module vibeqc) BlochKMesh (in module vibeqc) build_fock_2e_real_space (in module vibeqc) build_grid (in module vibeqc) build_jk_gamma_molecular_limit (in module vibeqc) build_xc_periodic (in module vibeqc) by_category (vibeqc.MemoryEstimate attribute)

C

center_of_mass() (in module vibeqc) check_memory() (in module vibeqc) coefficients (vibeqc.basis_crystal.CrystalShell attribute) coefficients_p (vibeqc.basis_crystal.CrystalShell attribute) components_debye() (vibeqc.DipoleMoment method) compute_dipole (in module vibeqc) compute_eri (in module vibeqc) compute_gradient (in module vibeqc) compute_gradient_rks (in module vibeqc) compute_gradient_uhf (in module vibeqc) compute_gradient_uks (in module vibeqc)

compute_kinetic (in module vibeqc) compute_kinetic_lattice (in module vibeqc) compute_nuclear (in module vibeqc) compute_nuclear_erfc_lattice (in module vibeqc) compute_nuclear_lattice (in module vibeqc) compute_overlap (in module vibeqc) compute_overlap_lattice (in module vibeqc) CoulombMethod (in module vibeqc) Crystal (in module vibeqc) CrystalAtomBasis (class in vibeqc.basis_crystal) CrystalShell (class in vibeqc.basis_crystal) CubeGrid (class in vibeqc)

D

density_of_states() (in module vibeqc) density_of_states_hcore() (in module vibeqc) DensityOfStates (class in vibeqc) diagonalize_bloch (in module vibeqc) dipole_moment() (in module vibeqc)

DipoleIntegrals (in module vibeqc) DipoleMoment (class in vibeqc) direct_lattice_cells (in module vibeqc) distances (vibeqc.KPath attribute) dos (vibeqc.DensityOfStates attribute) dos_figure() (in module vibeqc.plot)

E

e_fermi (vibeqc.BandStructure attribute) (vibeqc.DensityOfStates attribute) element_symbol (vibeqc.basis_crystal.CrystalAtomBasis property) emit_g94() (in module vibeqc.basis_crystal) energies (vibeqc.BandStructure attribute) (vibeqc.DensityOfStates attribute)

estimate_memory() (in module vibeqc) evaluate_ao (in module vibeqc) evaluate_ao_with_gradient (in module vibeqc) ewald_nuclear_repulsion (in module vibeqc) ewald_point_charge_energy (in module vibeqc) EwaldOptions (in module vibeqc) exponents (vibeqc.basis_crystal.CrystalShell attribute)

F

fetch_bredow_basis_sets() (in module vibeqc.basis_crystal) format() (vibeqc.MemoryEstimate method) format_memory_report() (in module vibeqc)

format_scf_trace() (in module vibeqc) from_xyz() (in module vibeqc) Functional (in module vibeqc)

G

Grid (in module vibeqc)

GridOptions (in module vibeqc)

H

has_ecp (vibeqc.basis_crystal.CrystalAtomBasis attribute)

headroom_factor (vibeqc.MemoryEstimate attribute)

I

InsufficientMemoryError

irreducible_kpoints (in module vibeqc) IrreducibleKMesh (in module vibeqc)

K

KPath (class in vibeqc) kpath (vibeqc.BandStructure attribute)

kpath_from_segments() (in module vibeqc) kpoints_cart (vibeqc.KPath attribute) kpoints_frac (vibeqc.KPath attribute)

L

labels (vibeqc.KPath attribute) LatticeCell (in module vibeqc) LatticeMatrixSet (in module vibeqc) LatticeSumOptions (in module vibeqc)

libint_version (in module vibeqc) library_versions() (in module vibeqc) libxc_version (in module vibeqc) loewdin_charges() (in module vibeqc) log_scf_trace() (in module vibeqc)

M

make_uniform_grid() (in module vibeqc) mayer_bond_orders() (in module vibeqc) MemoryEstimate (class in vibeqc) module vibeqc.basis_crystal

Molecule (in module vibeqc) monkhorst_pack (in module vibeqc) MP2Result (in module vibeqc) mulliken_charges() (in module vibeqc)

N

n_bands (vibeqc.BandStructure property) n_electrons_per_cell (vibeqc.BandStructure attribute) n_points (vibeqc.CubeGrid property) (vibeqc.KPath property)

n_primitives (vibeqc.basis_crystal.CrystalShell property) nuclear_repulsion_per_cell (in module vibeqc)

O

occupancy (vibeqc.basis_crystal.CrystalShell attribute)

origin (vibeqc.CubeGrid attribute) (vibeqc.DipoleMoment attribute)

P

parse_crystal_atom_basis() (in module vibeqc.basis_crystal) parse_crystal_atom_basis_file() (in module vibeqc.basis_crystal) PeriodicKSOptions (in module vibeqc) PeriodicKSResult (in module vibeqc) PeriodicRHFOptions (in module vibeqc)

PeriodicRHFResult (in module vibeqc) PeriodicSCFOptions (in module vibeqc) PeriodicSystem (in module vibeqc) points() (vibeqc.CubeGrid method) print_banner() (in module vibeqc)

R

raw_total_bytes (vibeqc.MemoryEstimate property) read_poscar() (in module vibeqc) real_space_density_from_kpoints (in module vibeqc) RHFOptions (in module vibeqc) RHFResult (in module vibeqc) RKSOptions (in module vibeqc) RKSResult (in module vibeqc) run_job() (in module vibeqc)

run_mp2 (in module vibeqc) run_rhf (in module vibeqc) run_rhf_periodic (in module vibeqc) run_rhf_periodic_gamma (in module vibeqc) run_rks (in module vibeqc) run_rks_periodic (in module vibeqc) run_uhf (in module vibeqc) run_uks (in module vibeqc) run_ump2 (in module vibeqc)

S

scale_factor (vibeqc.basis_crystal.CrystalShell attribute) shape (vibeqc.CubeGrid attribute) shell_type (vibeqc.basis_crystal.CrystalShell attribute) ShellInfo (in module vibeqc) shells (vibeqc.basis_crystal.CrystalAtomBasis attribute) shifted_energies() (vibeqc.BandStructure method) (vibeqc.DensityOfStates method)

sigma (vibeqc.DensityOfStates attribute) SpaceGroup (in module vibeqc) spacing (vibeqc.CubeGrid attribute) spglib_version (in module vibeqc) SymmetryOp (in module vibeqc)

T

to_primitive (in module vibeqc) total (vibeqc.DipoleMoment property)

total_bytes (vibeqc.MemoryEstimate property) total_debye (vibeqc.DipoleMoment property) total_gb (vibeqc.MemoryEstimate property)

U

UHFOptions (in module vibeqc) UHFResult (in module vibeqc)

UKSOptions (in module vibeqc) UKSResult (in module vibeqc) UMP2Result (in module vibeqc)

V

vibeqc.basis_crystal module

VIBEQC_VERSION (in module vibeqc)

W

write_bxsf() (in module vibeqc) write_cube_density() (in module vibeqc) write_cube_mo() (in module vibeqc) write_cube_mos() (in module vibeqc)

write_molden() (in module vibeqc) write_poscar() (in module vibeqc) write_xsf_structure() (in module vibeqc) write_xsf_volume() (in module vibeqc)

X

x (vibeqc.DipoleMoment attribute)

XCKind (in module vibeqc)

Y

y (vibeqc.DipoleMoment attribute)

Z

Z (vibeqc.basis_crystal.CrystalAtomBasis attribute)

z (vibeqc.DipoleMoment attribute)