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).