Excitations (qcip_tools.derivatives_exci)
Tools to ease the manipulation of excited state quantities
API documentation
- class qcip_tools.derivatives_exci.Configuration(excitations)
Define a determinant as an excitation of the ground state determinant (with all electrons stored in the lowest energy MOs)
excitationis a list of tuple containing two integer and one string: source MO wrt HOMO, destination MO wrt LUMO, spin. Thus,(0,0,None)is a HOMO→LUMO excitation of spin alpha,(-1,2,'a')is a HOMO-1→LUMO+2 excitation of spin alpha, etc.
- n()
Return the number of excitations
- Return type:
int
- class qcip_tools.derivatives_exci.ConfigurationStateFunction(configurations)
(Symmetry-adapted) linear combination of Slater determinants (configuration).
configurationis a list of tuple of one float (weight) and oneConfiguration.- missing()
Return the percentage of missing configurations
- to_string(limit=0.01)
Text representation, only configurations above
limit
- class qcip_tools.derivatives_exci.Excitations(transition_energies, transition_dipoles)
- Parameters:
energies (qcip_tools.derivatives.Tensor) – transition (or excited state) energies (
!or#)transition_dipoles (qcip_tools.derivatives.Tensor) – transition dipoles (
!F)
- oscillator_strength(i)
Get the oscillator strength
\[f_{gi} = \frac{2}{3}\,E_{gi}\,|\mu_{gi}|^2\]where \(i\) is the index of the excited state.
- Parameters:
i (int) – index (
0 < i < nstate)- Return type:
float
- transition_dipole(i)
Get the transition dipole
- Parameters:
i (int) – index (
0 < i < nstate)- Return type:
numpy.ndarray
- transition_energy(i)
Get the transition energy
- Parameters:
i (int) – index (
0 < i < nstate)- Return type:
float