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vibe-qc documentation
vibe-qc documentation

Getting started

  • Installation
  • Running vibe-qc — a tour
  • Tutorial
    • Molecular Hartree-Fock
    • Molecular DFT (RKS)
    • Open-shell systems (UHF, UKS, UMP2)
    • Post-SCF properties: charges, bonds, dipole
    • Geometry optimisation
    • Vibrational frequencies (via ASE)
    • Thermodynamics at temperature
    • Orbital and density visualisation
    • Basis-set convergence
    • Periodic HF on a 1D H chain
    • Periodic KS-DFT
    • Madelung constants via Ewald summation
    • Band structure and density of states

User guide

  • User guide
    • Molecules
    • Basis sets
    • Functionals
    • Periodic systems
    • k-point meshes
    • Ewald summation in periodic systems
    • SCF convergence
    • Memory budget
    • ASE integration
    • Input scripts and output files
    • Post-SCF properties
    • Band structure and density of states
    • Volumetric data: cube and XSF files

Reference

  • Python API reference
    • vibeqc.Atom
    • vibeqc.Molecule
    • vibeqc.BasisSet
    • vibeqc.ShellInfo
    • vibeqc.from_xyz
    • vibeqc.RHFOptions
    • vibeqc.RHFResult
    • vibeqc.run_rhf
    • vibeqc.UHFOptions
    • vibeqc.UHFResult
    • vibeqc.run_uhf
    • vibeqc.RKSOptions
    • vibeqc.RKSResult
    • vibeqc.run_rks
    • vibeqc.UKSOptions
    • vibeqc.UKSResult
    • vibeqc.run_uks
    • vibeqc.MP2Result
    • vibeqc.run_mp2
    • vibeqc.UMP2Result
    • vibeqc.run_ump2
    • vibeqc.run_job
    • vibeqc.write_molden
    • vibeqc.format_scf_trace
    • vibeqc.log_scf_trace
    • vibeqc.compute_overlap
    • vibeqc.compute_kinetic
    • vibeqc.compute_nuclear
    • vibeqc.compute_eri
    • vibeqc.compute_gradient
    • vibeqc.compute_gradient_uhf
    • vibeqc.compute_gradient_rks
    • vibeqc.compute_gradient_uks
    • vibeqc.Functional
    • vibeqc.XCKind
    • vibeqc.build_grid
    • vibeqc.Grid
    • vibeqc.GridOptions
    • vibeqc.evaluate_ao
    • vibeqc.evaluate_ao_with_gradient
    • vibeqc.PeriodicSystem
    • vibeqc.LatticeCell
    • vibeqc.LatticeMatrixSet
    • vibeqc.LatticeSumOptions
    • vibeqc.CoulombMethod
    • vibeqc.BlochKMesh
    • vibeqc.BandDiag
    • vibeqc.direct_lattice_cells
    • vibeqc.bloch_sum
    • vibeqc.monkhorst_pack
    • vibeqc.diagonalize_bloch
    • vibeqc.compute_overlap_lattice
    • vibeqc.compute_kinetic_lattice
    • vibeqc.compute_nuclear_lattice
    • vibeqc.nuclear_repulsion_per_cell
    • vibeqc.compute_nuclear_erfc_lattice
    • vibeqc.EwaldOptions
    • vibeqc.ewald_point_charge_energy
    • vibeqc.ewald_nuclear_repulsion
    • vibeqc.build_jk_gamma_molecular_limit
    • vibeqc.build_fock_2e_real_space
    • vibeqc.build_xc_periodic
    • vibeqc.real_space_density_from_kpoints
    • vibeqc.PeriodicRHFOptions
    • vibeqc.PeriodicRHFResult
    • vibeqc.run_rhf_periodic_gamma
    • vibeqc.PeriodicSCFOptions
    • vibeqc.run_rhf_periodic
    • vibeqc.PeriodicKSOptions
    • vibeqc.PeriodicKSResult
    • vibeqc.run_rks_periodic
    • vibeqc.Crystal
    • vibeqc.SpaceGroup
    • vibeqc.SymmetryOp
    • vibeqc.IrreducibleKMesh
    • vibeqc.analyze_symmetry
    • vibeqc.attach_symmetry
    • vibeqc.to_primitive
    • vibeqc.irreducible_kpoints
    • vibeqc.read_poscar
    • vibeqc.write_poscar
    • vibeqc.spglib_version
    • vibeqc.mulliken_charges
    • vibeqc.loewdin_charges
    • vibeqc.mayer_bond_orders
    • vibeqc.dipole_moment
    • vibeqc.DipoleMoment
    • vibeqc.center_of_mass
    • vibeqc.compute_dipole
    • vibeqc.DipoleIntegrals
    • vibeqc.MemoryEstimate
    • vibeqc.InsufficientMemoryError
    • vibeqc.estimate_memory
    • vibeqc.check_memory
    • vibeqc.available_memory_bytes
    • vibeqc.format_memory_report
    • vibeqc.VIBEQC_VERSION
    • vibeqc.banner
    • vibeqc.print_banner
    • vibeqc.library_versions
    • vibeqc.libint_version
    • vibeqc.libxc_version
    • vibeqc.spglib_version
    • vibeqc.basis_crystal
    • vibeqc.KPath
    • vibeqc.BandStructure
    • vibeqc.DensityOfStates
    • vibeqc.kpath_from_segments
    • vibeqc.band_structure
    • vibeqc.band_structure_hcore
    • vibeqc.density_of_states
    • vibeqc.density_of_states_hcore
    • vibeqc.plot.band_structure_figure
    • vibeqc.plot.dos_figure
    • vibeqc.plot.bands_dos_figure
    • vibeqc.CubeGrid
    • vibeqc.make_uniform_grid
    • vibeqc.write_cube_density
    • vibeqc.write_cube_mo
    • vibeqc.write_cube_mos
    • vibeqc.write_xsf_structure
    • vibeqc.write_xsf_volume
    • vibeqc.write_bxsf
  • Feature matrix
  • Roadmap

Project

  • Changelog
  • Contributing to vibe-qc
  • License
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