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[Docs] Fix out_chg docs (#7227)
* Fix out_chg docs * Update docs
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Lines changed: 26 additions & 4 deletions

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docs/parameters.yaml

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@@ -266,7 +266,7 @@ parameters:
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* mix: mixed precision, starting from single precision and switching to double precision when the SCF residual becomes small enough
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default_value: double
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unit: ""
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availability: Used only for LCAO basis set on CPU.
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availability: Used only for LCAO basis set.
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- name: timer_enable_nvtx
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category: System variables
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type: Boolean
@@ -2811,7 +2811,18 @@ parameters:
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type: "Integer \\[Integer\\](optional)"
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description: |
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The first integer controls whether to output the charge density on real space grids:
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* 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.
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- 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:
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- nspin = 1: `chg.cube`;
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- nspin = 2: `chgs1.cube`, and `chgs2.cube`;
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- nspin = 4: `chgs1.cube`, `chgs2.cube`, `chgs3.cube`, and `chgs4.cube`;
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- When using the Meta-GGA functional, additional files containing the kinetic energy density are also output:
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- nspin = 1: `tau.cube`;
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- nspin = 2: `taus1.cube`, and `taus2.cube`;
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- nspin = 4: `taus1.cube`, `taus2.cube`, `taus3.cube`, and `taus4.cube`;
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- 2: On top of 1, also output the initial charge density files with a suffix name as '_ini', such as `taus1_ini.cube`, etc.
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- -1: Disable the charge density auto-back-up file `{suffix}-CHARGE-DENSITY.restart`, useful for large systems.
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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.
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In molecular dynamics simulations, the output frequency is controlled by out_freq_ion.
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source/source_io/module_parameter/read_input_item_output.cpp

Lines changed: 13 additions & 2 deletions
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@@ -71,8 +71,19 @@ void ReadInput::item_output()
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", second parameter controls the precision, default is 3.";
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item.category = "Output information";
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item.type = R"(Integer \[Integer\](optional))";
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item.description = R"(The first integer controls whether to output the charge density on real space grids:
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* 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.
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item.description = R"(The first integer controls whether to output the charge density on real space grids:
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- 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:
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- nspin = 1: `chg.cube`;
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- nspin = 2: `chgs1.cube`, and `chgs2.cube`;
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- nspin = 4: `chgs1.cube`, `chgs2.cube`, `chgs3.cube`, and `chgs4.cube`;
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- When using the Meta-GGA functional, additional files containing the kinetic energy density are also output:
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- nspin = 1: `tau.cube`;
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- nspin = 2: `taus1.cube`, and `taus2.cube`;
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- nspin = 4: `taus1.cube`, `taus2.cube`, `taus3.cube`, and `taus4.cube`;
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- 2: On top of 1, also output the initial charge density files with a suffix name as '_ini', such as `taus1_ini.cube`, etc.
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- -1: Disable the charge density auto-back-up file `{suffix}-CHARGE-DENSITY.restart`, useful for large systems.
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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.
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In molecular dynamics simulations, the output frequency is controlled by out_freq_ion.
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