[nac]¶
The [nac] section controls NAC and NACME state-pair workflows. NAC and NACME
currently require [input] method=tdhf and [tdhf] type=mrsf.
Keywords¶
type¶
| Field | Value |
|---|---|
| Type | string |
| Default | numerical |
| Used by | NAC dispatch |
Selects the NAC implementation.
states¶
| 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:
[nac]
states=1 2,2 3
dt¶
| Field | Value |
|---|---|
| Type | float |
| Default | 1 |
| Used by | time-derivative coupling style inputs |
Time step for workflows that use time-separated geometries.
dx¶
| Field | Value |
|---|---|
| Type | float |
| Default | 0.0001 |
| Used by | finite-difference NAC |
Finite-difference displacement.
bp¶
| Field | Value |
|---|---|
| Type | boolean |
| Default | False |
| Used by | branching-plane style workflows |
Enables branching-plane behavior where wired.
nproc¶
| Field | Value |
|---|---|
| Type | integer |
| Default | 1 |
| Used by | NAC workers |
Worker count. Must be at least 1.
restart¶
| Field | Value |
|---|---|
| Type | boolean |
| Default | False |
| Used by | NAC restart |
Continues a NAC workflow where supported.
clean¶
| Field | Value |
|---|---|
| Type | boolean |
| Default | False |
| Used by | temporary NAC files |
Removes temporary NAC files where supported.
align¶
| 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.