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Doc: Enhance ocp and ocp_set documentation for clarity and error prevention #5896

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Feb 13, 2025
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Doc: Enhance ocp and ocp_set documentation for clarity and error prevention #5896

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19 changes: 12 additions & 7 deletions docs/advanced/input_files/input-main.md
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Expand Up @@ -3766,19 +3766,24 @@ These variables are used to control berry phase and wannier90 interface paramete

- **Type**: Boolean
- **Availability**:
- For PW and LCAO codes. if set to 1, occupations of bands will be setting of "ocp_set".
- For TDDFT in LCAO codes. if set to 1, occupations will be constrained since second ionic step.
- For OFDFT, this feature can't be used.
- For PW and LCAO codes: If set to 1, the band occupations will be determined by `ocp_set`.
- For RT-TDDFT in LCAO codes: If set to 1, same as above, but the occupations will be constrained starting from the second ionic step.
- For OFDFT: This feature is not available.
- **Description**:
- True: fix the occupations of bands.
- False: do not fix the occupations of bands.
- True: Fixes the band occupations based on the values specified in `ocp_set`.
- False: Does not fix the band occupations.
- **Default**: False

### ocp_set

- **Type**: String
- **Description**: If ocp is True, the ocp_set is a string to set the number of occupancy, like '1 10 * 1 0 1' representing the 13 band occupancy, 12th band occupancy 0 and the rest 1, the code is parsing this string into an array through a regular expression.
- **Default**: none
- **Description**:
- If `ocp` is set to 1, `ocp_set` must be provided as a string specifying the occupation numbers for each band across all k-points. The format follows a space-separated pattern, where occupations are assigned sequentially to bands for each k-point. A shorthand notation `N*x` can be used to repeat a value `x` for `N` bands.
- Example:
- `1 10*1 0 1` represents occupations for 13 bands, where the 12th band is fully unoccupied (`0`), and all others are occupied (`1`).
- For a system with multiple k-points, the occupations must be specified for all k-points, following their order in the output file kpoints (may lead to fractional occupations).
- Incorrect specification of `ocp_set` could lead to inconsistencies in electron counting, causing the calculation to terminate with an error.
- **Default**: None

[back to top](#full-list-of-input-keywords)

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