geometric controls in .oqp¶
Source access and public downloads
Repository paths identify files in the licensed engine source; they are not public downloads. For freely downloadable .oqp inputs and results, see Worked Examples.
.oqp control reference
Use canonical routes and controls in input files. Raw names
identify implementation storage. A control without an accepted canonical
spelling is not available in .oqp files.
The geometric section controls the external geomeTRIC optimizer backend
selected with optimize.lib=geometric.
Python API compatibility backend; not an .oqp input control
These raw settings are retained for the compatible Python API, chiefly for advanced constraint types beyond the
native frozen-distance control.
It is not accepted in concise .oqp input, whose geometry drivers always
use the native OpenQP engine. Install this optional backend with
pip install "openqp[geometric]" before running a legacy geomeTRIC job.
General optimization, crossing-point, TS, IRC, MEP, and NEB examples use
the native engine. The shipped constrained HCN regression now uses the
native optimizer (examples/OPT/HCN_RHF-DFT_CONSTRAINED_OQP.oqp),
so no standard example requires this optional backend.
Keywords¶
coordsys¶
| Field | Value |
|---|---|
| Type | string |
| Default | tric |
| Used by | geomeTRIC coordinate system |
Coordinate system passed to geomeTRIC.
trust¶
| Field | Value |
|---|---|
| Type | float |
| Default | 0.1 |
| Used by | geomeTRIC trust radius |
Initial trust radius.
tmax¶
| Field | Value |
|---|---|
| Type | float |
| Default | 0.3 |
| Used by | geomeTRIC trust radius |
Maximum trust radius.
convergence_set¶
| Field | Value |
|---|---|
| Type | string |
| Default | GAU |
| Used by | geomeTRIC convergence preset |
Convergence preset passed to geomeTRIC.
prefix¶
| Field | Value |
|---|---|
| Type | string |
| Default | geometric |
| Used by | geomeTRIC artifact names |
File prefix for geomeTRIC output artifacts.
hessian¶
| Field | Value |
|---|---|
| Type | string |
| Default | never |
| Used by | geomeTRIC Hessian option |
Hessian option passed to geomeTRIC.
irc_direction¶
| Field | Value |
|---|---|
| Type | string |
| Default | forward |
| Used by | IRC |
IRC direction for geomeTRIC-driven IRC workflows.
constraints_file¶
| Field | Value |
|---|---|
| Type | string |
| Default | empty |
| Used by | constrained optimization |
Path to a geomeTRIC constraints file.
enforce¶
| Field | Value |
|---|---|
| Type | float |
| Default | 0.0 |
| Used by | constrained optimization |
Constraint enforcement strength.
conmethod¶
| Field | Value |
|---|---|
| Type | integer |
| Default | 0 |
| Used by | constrained optimization |
Constraint method selector.