From 7c7e52124129ee8af5c383354ed63afb925ec286 Mon Sep 17 00:00:00 2001 From: weiqingzhou Date: Mon, 22 Jan 2024 15:16:06 +0800 Subject: [PATCH] add some docs for PR#3501 --- docs/advanced/input_files/input-main.md | 16 ++++++++++++++++ 1 file changed, 16 insertions(+) diff --git a/docs/advanced/input_files/input-main.md b/docs/advanced/input_files/input-main.md index fb721a7486..b0f395a845 100644 --- a/docs/advanced/input_files/input-main.md +++ b/docs/advanced/input_files/input-main.md @@ -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) @@ -1599,6 +1601,20 @@ 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