paddle_quantum.qchem

量子化学模块。

Submodules

• paddle_quantum.qchem.algorithm
  • VQESolver
    • VQESolver.solve()
  • GroundStateSolver
    • GroundStateSolver.solve()
• paddle_quantum.qchem.ansatz
  • HardwareEfficient
    • HardwareEfficient.rot_type
    • HardwareEfficient.entangle_type
  • UCC
    • UCC.onebody_tensor
    • UCC.twobody_tensor
  • HartreeFock
• paddle_quantum.qchem.drivers
  • Driver
    • Driver.run_scf()
    • Driver.num_modes
    • Driver.energy_nuc
    • Driver.mo_coeff
    • Driver.load_molecule()
    • Driver.get_onebody_tensor()
    • Driver.get_twobody_tensor()
  • PySCFDriver
    • PySCFDriver.load_molecule()
    • PySCFDriver.run_scf()
    • PySCFDriver.energy_nuc
    • PySCFDriver.mo_coeff
    • PySCFDriver.get_onebody_tensor()
    • PySCFDriver.get_twobody_tensor()
• paddle_quantum.qchem.fermionic_state
  • WaveFunction
    • WaveFunction.clone()
    • WaveFunction.swap()
    • WaveFunction.to_spin_mixed()
    • WaveFunction.to_spin_separated()
    • WaveFunction.slater_determinant_state()
    • WaveFunction.zero_state()
    • WaveFunction.num_elec()
    • WaveFunction.total_SpinZ()
    • WaveFunction.total_Spin2()
• paddle_quantum.qchem.molecule
  • Molecule
    • Molecule.build()
    • Molecule.atom_charges
    • Molecule.atom_coords
    • Molecule.unit
    • Molecule.get_mo_integral()
    • Molecule.get_molecular_hamiltonian()
• paddle_quantum.qchem.properties
  • energy()
  • symmetric_rdm1e()
  • dipole_moment()
• paddle_quantum.qchem.utils
  • orb2spinorb()