class QPanda::ChemiQ¶
Detailed Documentation¶
ChemiQ Algorithm class.
Methods¶
Initialize the quantum chemistry calculation.
Parameters:
| std::string | The dir of the psi4 chemistry calculation package |
Finalize the quantum chemistry calculation.
Set the molecular model to calculate separated by commas('
') between atoms.
Parameters:
| std::string | molecule model |
Setup molecular models, separated by semicolons(';') and separated by commas(',') between atoms.
Parameters:
| std::string | molecule model |
Set the molecular model to calculate.
Parameters:
| vector_s | molecule model |
See also:
vector_s
Set the multiplicity of the molecular model.
Parameters:
| int | multiplicity |
Set the charge of the molecular model.
Parameters:
| int | charge |
Set the calculation basis.
Parameters:
| std::string | basis |
set Eq Tolerance
Parameters:
| double | the val of Tolerance |
Set the transform type from Fermion operator to Pauli operator.
Parameters:
| TransFormType | transform type |
See also:
TransFormType
Set the ucc type to contruct the Fermion operator.
Parameters:
| UccType | ucc type |
See also:
UccType
Set the optimizer type.
Parameters:
| OptimizerType | optimizer type |
See also:
OptimizerType
Set the optimizer iteration number.
Parameters:
| size_t | iteration number |
Set the optimizer function callback number.
Parameters:
| size_t | function callback number |
Set the optimizer xatol.It is the Absolute error in xopt between iterations that is acceptable for convergence.
Parameters:
| double | absolute error between iterations |
Set the optimizer fatol.It is the Absolute error in func(xopt) between iterations that is acceptable for convergence.
Parameters:
| double | absolute error between func(xopt) |
Whether to print the optimized log to the terminal.
Parameters:
| bool | enable |
Set the learing rate when using Gradient optimizer.
Parameters:
| double | learing rate |
Set the evolution time when doing hamiltonian simulation.
Parameters:
| double | evolution time |
Set the hamiltonian simulation slices (e^iAt/n*e^iBt/n)^n, n is the slices.
Parameters:
| double | hamiltonian simulation slices |
Set the directory to save the calculated data. If it's a not exist dir data will not be saved.
Parameters:
| std::string | dir |
Set the quantum machine type.
Parameters:
| QMachineType | quantum machine type |
See also:
Set random default optimizer paramter.
Parameters:
| bool | enable |
Set the default optimizer paramter by the given paramter.
Parameters:
| vecotr_d | default paramter |
See also:
vector_d
Set to get hamiltonian from file.
Parameters:
| bool | enable |
Set hamiltonian generation only.
Parameters:
| bool | enable |
get qubits num with the above config.
Returns:
int -1:means failed.
exec molecule calculate.
Returns:
bool true:success; false:failed
get last error.
Returns:
std::string last error
get calculated energies of the molecules.
Returns:
vector_d energies