Wavefunctions#
- class Wavefunction(atom, basisStates, coefficients)[source]#
Calculates and plots electron wavefunctions.
For an example see wavefunction plotting example snippet.
- Args:
atom: atom type considered (for example
Rubidum87()
) basisStates (array): array of states in fine basis that contributeto the state whose wavefunction is requested. \([[n_1, \ell_1, j_1, m_{j1}], ...]\) For efficient calculation do not pass all the possible basis states, but just the once that have significant contribution to the reqested state.
- coefficients (array): array [c1, …] of complex coefficents
\(c_i = \langle \psi_i |\psi\rangle\) corresponding to decomposition of required state \(|\psi\rangle\) on basis states \(|\psi_i \rangle\) .
Calculating#
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Calculates list of \(\psi_{m_s} (x,y,z)\) |
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Calculates list of \(r \cdot \psi_{m_s} (x, y, z)\) |
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Calculates list of \(r \cdot \psi_{m_s} (\theta, \phi, r)\) |
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Calculates \(|r \cdot \psi|^2\) on a mesh in a given plane. |
Visualising#
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2D colour plot of \(|r \cdot \psi|^2\) wavefunction in a requested plane. |
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3D colour surface plot of \(|r \cdot \psi|^2\) wavefunction in a requested plane. |