HTST

Harmonic transition state theory.

Note that calculate_prefactor needs to be called before using any of the getter functions.

spirit.htst.calculate(p_state, idx_image_minimum, idx_image_sp, idx_chain=-1)

Performs an HTST calculation and returns rate prefactor.

Note: this function must be called before any of the getters.

spirit.htst.get_eigenvalues_min(p_state, idx_chain=-1)

Returns the eigenvalues at the minimum. Shape (2*nos)

spirit.htst.get_eigenvalues_sp(p_state, idx_chain=-1)

Returns the eigenvalues at the saddle point. Shape (2*nos)

spirit.htst.get_eigenvectors_min(p_state, idx_chain=-1)

Returns the eigenvectors at the minimum. Shape (2*nos*nos)

spirit.htst.get_eigenvectors_sp(p_state, idx_chain=-1)

Returns the eigenvectors at the saddle point. Shape (2*nos*nos)

spirit.htst.get_info(p_state, idx_chain=-1)

Returns a set of HTST information:

• the exponent of the temperature-dependence
• me
• Omega_0
• s
• zero mode volume at the minimum
• zero mode volume at the saddle point
• dynamical prefactor
• full rate prefactor (without temperature dependent part)

spirit.htst.get_velocities(p_state, idx_chain=-1)

Returns the velocities perpendicular to the dividing surface. Shape (2*nos)