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15 changes: 13 additions & 2 deletions docs/parameters.yaml
Original file line number Diff line number Diff line change
Expand Up @@ -266,7 +266,7 @@ parameters:
* mix: mixed precision, starting from single precision and switching to double precision when the SCF residual becomes small enough
default_value: double
unit: ""
availability: Used only for LCAO basis set on CPU.
availability: Used only for LCAO basis set.
- name: timer_enable_nvtx
category: System variables
type: Boolean
Expand Down Expand Up @@ -2811,7 +2811,18 @@ parameters:
type: "Integer \\[Integer\\](optional)"
description: |
The first integer controls whether to output the charge density on real space grids:
* 1: Output the charge density (in Bohr^-3) on real space grids into the density files in the folder OUT.{suffix} too, which can be read in NSCF calculation.
- 1: Output the charge density (in Bohr^-3) on real space grids into the density files in the folder `OUT.${suffix}`. The files are named as:
- nspin = 1: `chg.cube`;
- nspin = 2: `chgs1.cube`, and `chgs2.cube`;
- nspin = 4: `chgs1.cube`, `chgs2.cube`, `chgs3.cube`, and `chgs4.cube`;
- When using the Meta-GGA functional, additional files containing the kinetic energy density are also output:
- nspin = 1: `tau.cube`;
- nspin = 2: `taus1.cube`, and `taus2.cube`;
- nspin = 4: `taus1.cube`, `taus2.cube`, `taus3.cube`, and `taus4.cube`;
- 2: On top of 1, also output the initial charge density files with a suffix name as '_ini', such as `taus1_ini.cube`, etc.
- -1: Disable the charge density auto-back-up file `{suffix}-CHARGE-DENSITY.restart`, useful for large systems.

The second integer controls the precision of the charge density output. If not given, `3` is used as default. For restarting from this file and other high-precision calculations, `10` is recommended.

In molecular dynamics simulations, the output frequency is controlled by out_freq_ion.

Expand Down
15 changes: 13 additions & 2 deletions source/source_io/module_parameter/read_input_item_output.cpp
Original file line number Diff line number Diff line change
Expand Up @@ -71,8 +71,19 @@ void ReadInput::item_output()
", second parameter controls the precision, default is 3.";
item.category = "Output information";
item.type = R"(Integer \[Integer\](optional))";
item.description = R"(The first integer controls whether to output the charge density on real space grids:
* 1: Output the charge density (in Bohr^-3) on real space grids into the density files in the folder OUT.{suffix} too, which can be read in NSCF calculation.
item.description = R"(The first integer controls whether to output the charge density on real space grids:
- 1: Output the charge density (in Bohr^-3) on real space grids into the density files in the folder `OUT.${suffix}`. The files are named as:
- nspin = 1: `chg.cube`;
- nspin = 2: `chgs1.cube`, and `chgs2.cube`;
- nspin = 4: `chgs1.cube`, `chgs2.cube`, `chgs3.cube`, and `chgs4.cube`;
- When using the Meta-GGA functional, additional files containing the kinetic energy density are also output:
- nspin = 1: `tau.cube`;
- nspin = 2: `taus1.cube`, and `taus2.cube`;
- nspin = 4: `taus1.cube`, `taus2.cube`, `taus3.cube`, and `taus4.cube`;
- 2: On top of 1, also output the initial charge density files with a suffix name as '_ini', such as `taus1_ini.cube`, etc.
- -1: Disable the charge density auto-back-up file `{suffix}-CHARGE-DENSITY.restart`, useful for large systems.

The second integer controls the precision of the charge density output. If not given, `3` is used as default. For restarting from this file and other high-precision calculations, `10` is recommended.

In molecular dynamics simulations, the output frequency is controlled by out_freq_ion.

Expand Down
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