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WHUweiqingzhou merged 2 commits into from
Jan 23, 2024
Merged

Docs: add some docs for PR#3501 #3537

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7c7e521
add some docs for PR#3501
WHUweiqingzhou Jan 22, 2024
f798837
Merge branch 'develop' of https://github.com/WHUweiqingzhou/abacus-de…
WHUweiqingzhou Jan 22, 2024
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16 changes: 16 additions & 0 deletions docs/advanced/input_files/input-main.md
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Expand Up @@ -146,6 +146,8 @@
- [out\_ndigits](#out_ndigits)
- [out\_interval](#out_interval)
- [out\_element\_info](#out_element_info)
- [band\_print\_num](#band_print_num)
- [bands\_to\_print](#bands_to_print)
- [restart\_save](#restart_save)
- [restart\_load](#restart_load)
- [rpa](#rpa)
Expand Down Expand Up @@ -1601,6 +1603,20 @@ These variables are used to control the output of properties.
- **Description**: Control the interval for printing Mulliken population analysis, $r(R)$, $H(R)$, $S(R)$, $T(R)$, $dH(R)$, $H(k)$, $S(k)$ and $wfc(k)$ matrices during molecular dynamics calculations. Check input parameters [out_mul](#out_mul), [out_mat_r](#out_mat_r), [out_mat_hs2](#out_mat_hs2), [out_mat_t](#out_mat_t), [out_mat_dh](#out_mat_dh), [out_mat_hs](#out_mat_hs) and [out_wfc_lcao](#out_wfc_lcao) for more information, respectively.
- **Default**: 1

### band_print_num

- **Type**: Integer
- **Availability**: PW basis
- **Description**: If you want to plot a partial charge density contributed from some chosen bands. `band_print_num` define the number of band list. The result can be found in "band*.cube".
- **Default**: 0

### bands_to_print

- **Type**: vector
- **Availability**: band_print_num > 0
- **Description**: define which band you want to choose for partial charge density.
- **Default**: []

### out_element_info

- **Type**: Boolean
Expand Down