Description
Calculate a supplied first-order force-displacement energy change.
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 a supplied first-order force-displacement energy change.
When to use this tool
Use Geometry Step Force Energy Sign when you already have forceComponent, displacementComponent and need to calculate a supplied first-order force-displacement energy change.
How to use the tool and how it works
- Enter forceComponent, displacementComponent. Use the units and conventions below.
- Run the tool. Correct any format, range, or cross-field input error before interpreting the output.
- Read linearizedEnergyChange, downhill. Inspect downhill before interpreting the associated values.
Return -forceComponent*displacementComponent and downhill=forceComponent*displacementComponent>0.1
| Input field | Meaning and units | Accepted input |
|---|---|---|
| forceComponent | Force Component | Required. Finite number. |
| displacementComponent | Displacement Component | Required. Finite number. |
| Output field | Interpretation | Returned shape |
|---|---|---|
| linearizedEnergyChange | -forceComponent*displacementComponent in consistent energy units. | Required. Finite number. |
| downhill | True strictly for forceComponent*displacementComponent>0; zero is false. | Required. Boolean. |
{
"input": {
"forceComponent": 2,
"displacementComponent": 0.1
},
"output": {
"linearizedEnergyChange": -0.2,
"downhill": true
}
}Limitations and assumptions
- A zero product is not downhill. Units/signs must match; no force, finite-step energy, gradient, optimization convergence or actual geometry is verified.
- 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
- Density Matrix Occupation Diagonal Term
Calculate one supplied density-diagonal occupation contribution.
- Electronic Structure Spin Contamination Gap
Compare supplied spin-squared expectation with a target-spin reference.