Description
Calculate one supplied density-diagonal occupation contribution.
Molecular calculations use explicit energy, time, coordinate, spin and basis-function conventions. Spherical orbital degeneracy differs from Cartesian function count, an orbital-energy gap differs from an excitation energy, and a force-displacement energy term is local. Supplied occupations and reference values do not establish a converged electronic state or chemical interpretation.
Calculate one supplied density-diagonal occupation contribution.
When to use this tool
Use Density Matrix Occupation Diagonal Term when you already have diagonalElement, suppliedOccupationMultiplier and need to calculate one supplied density-diagonal occupation contribution.
How to use the tool and how it works
- Enter diagonalElement, suppliedOccupationMultiplier. Use the units and conventions below.
- Run the tool. Correct any format, range, or cross-field input error before interpreting the output.
- Read occupationContribution. Use the output convention below.
Require suppliedOccupationMultiplier>=0; return diagonalElement*multiplier.1
| Input field | Meaning and units | Accepted input |
|---|---|---|
| diagonalElement | Diagonal Element | Required. Finite number. |
| suppliedOccupationMultiplier | Nonnegative supplied scaling convention, not a universally fixed occupation. | Required. Finite number; minimum 0. |
| Output field | Interpretation | Returned shape |
|---|---|---|
| occupationContribution | Occupation Contribution | Required. Finite number. |
{
"input": {
"diagonalElement": 0.75,
"suppliedOccupationMultiplier": 2
},
"output": {
"occupationContribution": 1.5
}
}Limitations and assumptions
- The diagonal may be signed and the multiplier is caller-defined. No orthonormality, density-matrix validity, full electron count, spin convention or physical occupation is inferred.
- Inputs must satisfy both the field types and the cross-field conditions above. Invalid input causes an error; a successful false flag or documented placeholder is a different result.
- Numeric calculations use binary floating point unless exact decimal-integer arithmetic is explicitly stated. No hidden measurement tolerance or decimal rounding is added; nonfinite or out-of-contract results are rejected. Numeric signed-zero results are exported as zero.
Alternative or Complementary methods
Inspect the full computational method, basis, geometry, reference state and convergence records. Use a complete electronic-structure or dynamics calculation for physical conclusions; local sign, unit and index transformations do not perform that calculation.
References
Similar or alternative tools
- Orbital Occupation Spin Label
Label supplied alpha/beta occupations and calculate their sum and imbalance.
- Quantum Chemistry Basis Primitive Count
Sum supplied shell primitive counts with exact integer intermediates.