qml.qchem¶
The PennyLane quantum chemistry library.
Note
To access the qml.qchem
package, pennylane-qchem
must be installed
via pip:
pip install pennylane-qchem
The PennyLane quantum chemistry package. Supports OpenFermion, PySCF, and Psi4 for quantum chemistry calculations using PennyLane.
Functions¶
|
Reads the structure of the polyatomic system from a file and returns a list with the symbols of the atoms in the molecule and a 1D array with their positions \([x_1, y_1, z_1, x_2, y_2, z_2, \dots]\) in atomic units (Bohr radius = 1). |
|
Generates a file from which the mean field electronic structure of the molecule can be retrieved. |
|
Builds the active space for a given number of active electrons and active orbitals. |
|
Decomposes the molecular Hamiltonian into a linear combination of Pauli operators using OpenFermion tools. |
|
Converts an OpenFermion |
|
Generates the qubit Hamiltonian of a molecule. |
|
Generates the occupation-number vector representing the Hartree-Fock state. |
|
Generates single and double excitations from a Hartree-Fock reference state. |
|
Map the indices representing the single and double excitations generated with the function |
|
Converts OpenFermion |
|
Converts a 2-tuple of complex coefficients and PennyLane operations to OpenFermion |
|
Checks equivalence between OpenFermion |
qml.qchem.obs¶
This module contains functions to construct many-body observables whose expectation values can be used to simulate molecular properties.
|
Builds the Fermion many-body observable whose expectation value can be measured in PennyLane. |
|
Computes the particle number operator \(\hat{N}=\sum_\alpha \hat{n}_\alpha\) in the Pauli basis. |
|
Computes the total spin projection operator \(\hat{S}_z\) in the Pauli basis. |
|
Computes the total spin operator \(\hat{S}^2\). |
|
Generates the FermionOperator representing a given one-particle operator required to build many-body qubit observables. |
|
Generates the FermionOperator representing a given two-particle operator required to build many-body qubit observables. |
Builds the table of matrix elements \(\langle \bm{\alpha}, \bm{\beta} \vert \hat{s}_1 \cdot \hat{s}_2 \vert \bm{\gamma}, \bm{\delta} \rangle\) of the two-particle spin operator \(\hat{s}_1 \cdot \hat{s}_2\). |
Contents
Downloads