FISAPT

class psi4.core.FISAPT

Bases: pybind11_object

A Fragment-SAPT Wavefunction

Methods Summary

compute_energy([external_potentials])	Computes the FSAPT energy.
coulomb(self)	Build the J/K potentials for C, D, and E.
dHF(self)	SAPT0 delta HF.
disp(self, arg0, arg1, arg2)	Computes the MP2-based DispE20 and Exch-DispE20 energy.
elst(self)	SAPT0 electrostatics.
exch(self)	SAPT0 exchange.
fdisp(self)	F-SAPT0 dispersion.
fdrop([external_potentials])	Drop output files from FSAPT calculation.
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.
plot()	Filesystem wrapper for FISAPT::plot.
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.
sinf_disp(self, arg0, arg1, arg2)	Computes the MP2-based DispE20 and Exch-DispE20 energy without S^2.
unify(self)	Produce unified matrices for A', B', and C'.
vectors(self)	Return the interally computed vectors (not copied).

Methods Documentation

compute_energy(external_potentials=None)

Computes the FSAPT energy. FISAPT::compute_energy

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.

fdrop(external_potentials=None)

Drop output files from FSAPT calculation. FISAPT::fdrop

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.

plot()

Filesystem wrapper for FISAPT::plot.

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.

sinf_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 without S^2.

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).