[oqp]¶
The [oqp] section controls the native OpenQP optimizer selected with
[optimize] lib=oqp.
Keywords¶
coordsys¶
| Field | Value |
|---|---|
| Type | string |
| Default | tric |
| Used by | native optimizer coordinates |
Coordinate system for the native optimizer. Examples use tric and auto.
trust¶
| Field | Value |
|---|---|
| Type | float |
| Default | 0.2 |
| Used by | optimizer trust radius |
Initial trust radius.
trust_max¶
| Field | Value |
|---|---|
| Type | float |
| Default | 0.5 |
| Used by | optimizer trust radius |
Maximum trust radius.
follow¶
| Field | Value |
|---|---|
| Type | integer |
| Default | 0 |
| Used by | mode following |
Mode-following selector for transition-state style steps.
spring¶
| Field | Value |
|---|---|
| Type | float |
| Default | 0.05 |
| Used by | NEB |
NEB spring constant.
climb¶
| Field | Value |
|---|---|
| Type | boolean |
| Default | True |
| Used by | NEB |
Enables climbing-image NEB behavior.
fmax¶
| Field | Value |
|---|---|
| Type | float |
| Default | 2.0e-3 |
| Used by | NEB convergence |
NEB force threshold.
climb_fmax¶
| Field | Value |
|---|---|
| Type | float |
| Default | 0.05 |
| Used by | climbing-image NEB |
Force threshold for the climbing image.
neb_dt¶
| Field | Value |
|---|---|
| Type | float |
| Default | 0.5 |
| Used by | NEB propagation |
NEB integration step.
maxmove¶
| Field | Value |
|---|---|
| Type | float |
| Default | 0.2 |
| Used by | NEB image updates |
Maximum NEB image displacement per step.
opt_ends¶
| Field | Value |
|---|---|
| Type | boolean |
| Default | True |
| Used by | NEB endpoints |
Optimizes NEB endpoints when true.
end_fmax¶
| Field | Value |
|---|---|
| Type | float |
| Default | 1.0e-3 |
| Used by | NEB endpoint convergence |
Endpoint force threshold.
irc_step¶
| Field | Value |
|---|---|
| Type | float |
| Default | 0.1 |
| Used by | IRC |
IRC step size.
irc_direction¶
| Field | Value |
|---|---|
| Type | string |
| Default | forward |
| Used by | IRC |
IRC direction.
mep_step¶
| Field | Value |
|---|---|
| Type | float |
| Default | 0.1 |
| Used by | MEP |
MEP step size.