Editing a Calculation#
The General Setup page exposes five combo boxes that define a calculation: the element (symbol), charge, symmetry, experiment, and edge. Changing any of them rebuilds the calculation. To avoid discarding the values you have entered, Crispy keeps the parameters that still apply and regenerates only the ones that depend on what changed.
The table below lists, for each combo box, which parameters are kept (✓) and which are reset to their defaults (✗) when that combo box is changed.
Parameter |
Symbol |
Charge |
Symmetry |
Experiment |
Edge |
|---|---|---|---|---|---|
Temperature |
✓ |
✓ |
✓ |
✓ |
✓ |
Magnetic field |
✓ |
✓ |
✓ |
✓ |
✓ |
Gaussian broadening |
✓ |
✓ |
✓ |
✓ |
✓ |
Energy limits, Lorentzian, wave vector, polarization, scale/normalization |
✗ |
✓ |
✓ |
✗ |
✗ |
Spectra to calculate |
✗ |
✓ |
✓ |
✗ |
✗ |
Atomic term (Slater integrals, spin-orbit coupling) |
✗ |
✗ |
✓ |
✗ |
✗ |
Crystal field term |
✗ |
✓ |
✗ |
✗ |
✗ |
Ligand and pd hybridization terms |
✗ |
✓ |
✗ |
✗ |
✗ |
Exchange field term |
✗ |
✓ |
✓ |
✗ |
✗ |
Scale factors (Fk, Gk, Zeta) |
✗ |
✓ |
✓ |
✗ |
✗ |
Synchronize parameters |
✗ |
✓ |
✓ |
✗ |
✗ |
Number of states |
✗ |
✗ |
✓ |
✗ |
✗ |
Number of configurations |
✗ |
✗ |
✗ |
✗ |
✗ |
In short, changing the charge or the symmetry keeps almost everything and resets only the pieces that genuinely depend on the new oxidation state or point group. Changing the element, experiment, or edge keeps only the experimental conditions (temperature, magnetic field, and Gaussian broadening) and rebuilds the rest.
Note
Selecting a previously computed result on the Results page restores all of its parameters, regardless of the table above.
A few entries deserve clarification:
Magnetic field. The magnitude is always kept. When the beam geometry can change (element, experiment, or edge) the field is re-projected onto the new wave vector. A zero field leaves the magnetic field term disabled.
Gaussian broadening. It is kept for the incident-energy axis. For RIXS the energy-transfer axis broadening is kept only when the calculation stays two-dimensional; switching to or from RIXS keeps only the incident-energy value.
Scale factors. When the charge changes, the kept Fk, Gk, and Zeta are re-applied to the regenerated atomic parameters so that their individual scale factors stay consistent.