nac controls in .oqp¶
.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 nac section controls NAC and NACME state-pair workflows. NAC and NACME
currently require input.method=tdhf and tdhf.type=mrsf.
Keywords¶
type¶
Use the physical route or primary calculation for this control; see the canonical spelling and ownership. Do not write this raw storage key as a separate input section.
| Field | Value |
|---|---|
| Type | string |
| Default | numerical |
| Used by | NAC dispatch |
Selects the NAC implementation: numerical (finite differences) or
analytical (analytic MRSF singlet coupling). Analytical NAC requires an
MRSF-TDDFT or MRSF-TDHF route with singlet states and scf.conv and
tdhf.conv of at most 1e-8; OpenQP rejects looser thresholds with an
input error. See the
ethylene conical-intersection example.
states¶
Use the physical route or primary calculation for this control; see the canonical spelling and ownership. Do not write this raw storage key as a separate input section.
| Field | Value |
|---|---|
| Type | state-pair list |
| Default | 1 2 |
| Used by | NAC and NACME state pairs |
Lists pairs of excited states. Each state index must be at least 1.
Example:
mrsf(nstate=3)/bhhlyp/6-31g* nac(S0,S1)
geom="molecule.xyz"
dt¶
Use the physical route or primary calculation for this control; see the canonical spelling and ownership. Do not write this raw storage key as a separate input section.
| Field | Value |
|---|---|
| Type | float |
| Default | 1 |
| Used by | time-derivative coupling style inputs |
Time step for workflows that use time-separated geometries.
dx¶
Use the physical route or primary calculation for this control; see the canonical spelling and ownership. Do not write this raw storage key as a separate input section.
| Field | Value |
|---|---|
| Type | float |
| Default | 0.0001 |
| Used by | finite-difference NAC |
Finite-difference displacement.
bp¶
Use the physical route or primary calculation for this control; see the canonical spelling and ownership. Do not write this raw storage key as a separate input section.
| Field | Value |
|---|---|
| Type | boolean |
| Default | False |
| Used by | branching-plane style workflows |
Enables branching-plane behavior where wired.
nproc¶
Use the physical route or primary calculation for this control; see the canonical spelling and ownership. Do not write this raw storage key as a separate input section.
| Field | Value |
|---|---|
| Type | integer |
| Default | 1 |
| Used by | NAC workers |
Worker count. Must be at least 1.
restart¶
Use the physical route or primary calculation for this control; see the canonical spelling and ownership. Do not write this raw storage key as a separate input section.
| Field | Value |
|---|---|
| Type | boolean |
| Default | False |
| Used by | NAC restart |
Continues a NAC workflow where supported.
clean¶
Use the physical route or primary calculation for this control; see the canonical spelling and ownership. Do not write this raw storage key as a separate input section.
| Field | Value |
|---|---|
| Type | boolean |
| Default | False |
| Used by | temporary NAC files |
Removes temporary NAC files where supported.
align¶
Use the physical route or primary calculation for this control; see the canonical spelling and ownership. Do not write this raw storage key as a separate input section.
| Field | Value |
|---|---|
| Type | string |
| Default | reorder |
| Values | reorder, no |
| Used by | NACME alignment |
Controls alignment of states/geometries in the Python layer. The input checker
warns for values other than reorder and no.