# FISAPT

class `psi4.core.``FISAPT`

  Bases: `pybind11_builtins.pybind11_object`

  A Fragment-SAPT Wavefunction

  Methods Summary

  `coulomb`(self) | Build the J/K potentials for C, D, and E.
  `dHF`(self) | SAPT0 delta HF.
  `disp`(self, arg0, psi4.core.Matrix], arg1, …) | Computes the MP2-based DispE20 and Exch-DispE20 energy.
  `elst`(self) | SAPT0 electrostatics.
  `exch`(self) | SAPT0 exchange.
  `fdisp`(self) | F-SAPT0 dispersion.
  `felst`(self) | F-SAPT0 electrostatics.
  `fexch`(self) | F-SAPT0 exchange.
  `find`(self) | F-SAPT0 induction.
  `flocalize`(self) | F-SAPT0 localize.
  `freeze_core`(self) | Freeze the core orbitals.
  `ind`(self) | SAPT0 induction.
  `kinetic`(self) | Build the kinetic integrals T.
  `localize`(self) | Localize the active occupied orbitals via IBO2.
  `matrices`(self) | Return the interally computed matrices (not copied).
  `molecule`(self) | Returns the FISAPT’s molecule.
  `nuclear`(self) | Build the nuclear potentials V and interaction energies.
  `overlap`(self) | Build the overlap integrals S.
  `partition`(self) | Partition the nuclei and electrons.
  `print_header`(self) | Print header, bases, sizes, etc.
  `print_trailer`(self) | Print SAPT results.
  `raw_plot`(self, arg0) | Plot some analysis files.
  `scalars`(self) | Return the interally computed scalars (not copied).
  `scf`(self) | Solve the relaxed SCF equations for A0 and B0.
  `unify`(self) | Produce unified matrices for A’, B’, and C’.
  `vectors`(self) | Return the interally computed vectors (not copied).

  Methods Documentation

  `coulomb`(self: psi4.core.FISAPT) → None

    Build the J/K potentials for C, D, and E.

  `dHF`(self: psi4.core.FISAPT) → None

    SAPT0 delta HF.

  `disp`(self: psi4.core.FISAPT, arg0: Dict[str, psi4.core.Matrix], arg1: Dict[str, psi4.core.Vector], arg2: bool) → None

    Computes the MP2-based DispE20 and Exch-DispE20 energy.

  `elst`(self: psi4.core.FISAPT) → None

    SAPT0 electrostatics.

  `exch`(self: psi4.core.FISAPT) → None

    SAPT0 exchange.

  `fdisp`(self: psi4.core.FISAPT) → None

    F-SAPT0 dispersion.

  `felst`(self: psi4.core.FISAPT) → None

    F-SAPT0 electrostatics.

  `fexch`(self: psi4.core.FISAPT) → None

    F-SAPT0 exchange.

  `find`(self: psi4.core.FISAPT) → None

    F-SAPT0 induction.

  `flocalize`(self: psi4.core.FISAPT) → None

    F-SAPT0 localize.

  `freeze_core`(self: psi4.core.FISAPT) → None

    Freeze the core orbitals.

  `ind`(self: psi4.core.FISAPT) → None

    SAPT0 induction.

  `kinetic`(self: psi4.core.FISAPT) → None

    Build the kinetic integrals T.

  `localize`(self: psi4.core.FISAPT) → None

    Localize the active occupied orbitals via IBO2.

  `matrices`(self: psi4.core.FISAPT) → Dict[str, psi4.core.Matrix]

    Return the interally computed matrices (not copied).

  `molecule`(self: psi4.core.FISAPT) → psi4.core.Molecule

    Returns the FISAPT’s molecule.

  `nuclear`(self: psi4.core.FISAPT) → None

    Build the nuclear potentials V and interaction energies.

  `overlap`(self: psi4.core.FISAPT) → None

    Build the overlap integrals S.

  `partition`(self: psi4.core.FISAPT) → None

    Partition the nuclei and electrons.

  `print_header`(self: psi4.core.FISAPT) → None

    Print header, bases, sizes, etc.

  `print_trailer`(self: psi4.core.FISAPT) → None

    Print SAPT results.

  `raw_plot`(self: psi4.core.FISAPT, arg0: str) → None

    Plot some analysis files.

  `scalars`(self: psi4.core.FISAPT) → Dict[str, float]

    Return the interally computed scalars (not copied).

  `scf`(self: psi4.core.FISAPT) → None

    Solve the relaxed SCF equations for A0 and B0.

  `unify`(self: psi4.core.FISAPT) → None

    Produce unified matrices for A’, B’, and C’.

  `vectors`(self: psi4.core.FISAPT) → Dict[str, psi4.core.Vector]

    Return the interally computed vectors (not copied).

  `coulomb`(self: psi4.core.FISAPT) → None

    Build the J/K potentials for C, D, and E.

  `dHF`(self: psi4.core.FISAPT) → None

    SAPT0 delta HF.

  `disp`(self: psi4.core.FISAPT, arg0: Dict[str, psi4.core.Matrix], arg1: Dict[str, psi4.core.Vector], arg2: bool) → None

    Computes the MP2-based DispE20 and Exch-DispE20 energy.

  `elst`(self: psi4.core.FISAPT) → None

    SAPT0 electrostatics.

  `exch`(self: psi4.core.FISAPT) → None

    SAPT0 exchange.

  `fdisp`(self: psi4.core.FISAPT) → None

    F-SAPT0 dispersion.

  `felst`(self: psi4.core.FISAPT) → None

    F-SAPT0 electrostatics.

  `fexch`(self: psi4.core.FISAPT) → None

    F-SAPT0 exchange.

  `find`(self: psi4.core.FISAPT) → None

    F-SAPT0 induction.

  `flocalize`(self: psi4.core.FISAPT) → None

    F-SAPT0 localize.

  `freeze_core`(self: psi4.core.FISAPT) → None

    Freeze the core orbitals.

  `ind`(self: psi4.core.FISAPT) → None

    SAPT0 induction.

  `kinetic`(self: psi4.core.FISAPT) → None

    Build the kinetic integrals T.

  `localize`(self: psi4.core.FISAPT) → None

    Localize the active occupied orbitals via IBO2.

  `matrices`(self: psi4.core.FISAPT) → Dict[str, psi4.core.Matrix]

    Return the interally computed matrices (not copied).

  `molecule`(self: psi4.core.FISAPT) → psi4.core.Molecule

    Returns the FISAPT’s molecule.

  `nuclear`(self: psi4.core.FISAPT) → None

    Build the nuclear potentials V and interaction energies.

  `overlap`(self: psi4.core.FISAPT) → None

    Build the overlap integrals S.

  `partition`(self: psi4.core.FISAPT) → None

    Partition the nuclei and electrons.

  `print_header`(self: psi4.core.FISAPT) → None

    Print header, bases, sizes, etc.

  `print_trailer`(self: psi4.core.FISAPT) → None

    Print SAPT results.

  `raw_plot`(self: psi4.core.FISAPT, arg0: str) → None

    Plot some analysis files.

  `scalars`(self: psi4.core.FISAPT) → Dict[str, float]

    Return the interally computed scalars (not copied).

  `scf`(self: psi4.core.FISAPT) → None

    Solve the relaxed SCF equations for A0 and B0.

  `unify`(self: psi4.core.FISAPT) → None

    Produce unified matrices for A’, B’, and C’.

  `vectors`(self: psi4.core.FISAPT) → Dict[str, psi4.core.Vector]

    Return the interally computed vectors (not copied).