[optimize]¶
The [optimize] section selects the optimization backend, target states, and
convergence thresholds for geometry and reaction-path workflows.
In Python scripts, use job.workflow.optimize(...) for the optimization runtype, common
optimization options, and backend options. For example,
job.workflow.optimize(lib="oqp", coordsys="tric") routes
coordsys to the native optimizer backend while keeping state and convergence
options in [optimize]. The lower-level job.optimize(...) section helper
remains available for existing scripts.
Keywords¶
lib¶
| Field | Value |
|---|---|
| Type | string |
| Default | oqp |
| Values | oqp, geometric, scipy |
| Used by | optimizer backend selection |
Selects the optimizer backend. The native oqp backend supports optimize,
ts, meci, mecp, tci, neb, irc, and mep. geomeTRIC supports
optimize, meci, mecp, ts, irc, and neb. SciPy is a legacy backend
for optimize, meci, mecp, and mep.
DL-FIND is not a current user-facing optimizer backend.
optimizer¶
| Field | Value |
|---|---|
| Type | string |
| Default | bfgs |
| Values | bfgs, cg, l-bfgs-b, newton-cg |
| Used by | SciPy backend |
Selects the SciPy optimizer when lib=scipy.
maxit¶
| Field | Value |
|---|---|
| Type | integer |
| Default | 30 |
| Used by | optimization iterations |
Maximum number of geometry steps.
istate, jstate, kstate¶
| Field | Value |
|---|---|
| Type | integer |
| Defaults | 1, 2, 3 |
| Used by | state-specific and crossing searches |
Target state indices. HF/DFT ground-state optimization uses istate=0.
TDHF/MRSF state-specific workflows use positive state indices. MECI uses
istate and jstate; TCI uses all three and requires istate < jstate <
kstate.
imult, jmult¶
| Field | Value |
|---|---|
| Type | integer |
| Defaults | 1, 3 |
| Used by | MECP multiplicities |
Multiplicity labels for MECP-style crossing searches. MECP requires different values.
energy_shift¶
| Field | Value |
|---|---|
| Type | float |
| Default | 1.0e-6 |
| Used by | optimization convergence |
Energy-change convergence threshold.
energy_gap¶
| Field | Value |
|---|---|
| Type | float |
| Default | 1.0e-5 |
| Used by | crossing-point convergence |
Target energy-gap threshold for crossing searches.
meci_search¶
| Field | Value |
|---|---|
| Type | string |
| Default | penalty |
| Values | penalty, ubp, hybrid |
| Used by | MECI search algorithm |
Selects the MECI search strategy.
pen_sigma, pen_alpha, pen_incre¶
| Field | Value |
|---|---|
| Type | float |
| Defaults | 1.0, 0.0, 1.0 |
| Used by | penalty-function crossing searches |
Penalty-function parameters for MECI and related crossing workflows.
gap_weight¶
| Field | Value |
|---|---|
| Type | float |
| Default | 1.0 |
| Used by | crossing-search objective |
Weight applied to the energy-gap term.
rmsd_grad, max_grad¶
| Field | Value |
|---|---|
| Type | float |
| Defaults | 1.0e-4, 3.0e-4 |
| Used by | gradient convergence |
RMS and maximum gradient convergence thresholds.
rmsd_step, max_step¶
| Field | Value |
|---|---|
| Type | float |
| Defaults | 1.0e-3, 2.0e-3 |
| Used by | step convergence |
RMS and maximum geometry-step convergence thresholds.
step_size, step_tol¶
| Field | Value |
|---|---|
| Type | float |
| Defaults | 0.1, 1.0e-2 |
| Used by | SciPy/lightweight optimization paths |
Step-size controls used by legacy optimization paths.
mep_maxit¶
| Field | Value |
|---|---|
| Type | integer |
| Default | 10 |
| Used by | MEP workflow |
Maximum number of MEP iterations.
init_scf¶
| Field | Value |
|---|---|
| Type | boolean |
| Default | False |
| Used by | geometry-step SCF handling |
Requests initial SCF cycles during geometry steps.