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docs: add 'back to up' in input-main.md (#1299)
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* docs: add 'back to up' in input-main.md

* fix typo

* import back to top func

* import btt fun

* test bottom line

* add back to top button
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hongriTianqi committed Sep 26, 2022
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[imp_sol](#imp_sol) | [eb_k](#eb_k) | [tau](#tau) | [sigma_k](#sigma_k) | [nc_k](#nc_k)

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

### System variables

This part of variables are used to control general system parameters.


#### suffix

- **Type**: String
Expand Down Expand Up @@ -263,6 +266,8 @@ This part of variables are used to control general system parameters.
- **Descrption**: The accuracy for symmetry judgment. The unit is Bohr.
- **Default**: 1.0e-5

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

### Variables related to input files

This part of variables are used to control input files related parameters.
Expand Down Expand Up @@ -297,6 +302,8 @@ This part of variables are used to control input files related parameters.
- **Description**: when the program needs to read files such as electron density(`SPIN1_CHG`) as a starting point, this variables tells the location of the files. For example, './' means the file is located in the working directory.
- **Default**: OUT.$suffix

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

### Plane wave related variables

This part of variables are used to control the plane wave related parameters.
Expand Down Expand Up @@ -337,6 +344,9 @@ This part of variables are used to control the plane wave related parameters.
- **Description**: Only useful when you use `ks_solver = dav`. It indicates the maximal dimension for the Davidson method.
- **Default**: 10

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


### Numerical atomic orbitals related variables

This part of variables are used to control the numerical atomic orbitals related parameters.
Expand Down Expand Up @@ -398,6 +408,8 @@ This part of variables are used to control the numerical atomic orbitals related
- **Description**: In the matrix operation of grid integral, bx/by/bz grids (in x, y, z drections) are treated as a whole as a matrix element. Different value will affect the calculation speed.
- **Default**: 2

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

### Electronic structure

This part of variables are used to control the electronic structure and geometry relaxation
Expand Down Expand Up @@ -543,6 +555,8 @@ calculations.
by time(NULL).
- **Default**:0

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

### Electronic structure (SDFT)

This part of variables are used to control the parameters of stochastic DFT (SDFT), mix stochastic-deterministic DFT (MDFT), or complete-basis Chebyshev method (CT). To use it, [calculation](#calculation) need to be set to "sto-scf" and "sto-md". We suggest using SDFT to calculate high-temperature systems and we only support [smearing_method](#smearing_method) "fd".
Expand Down Expand Up @@ -606,6 +620,8 @@ This part of variables are used to control the parameters of stochastic DFT (SDF
- **Description**: Make memory cost to 1/npart_sto times of previous one when running post process of SDFT like DOS with method_sto = 2.
- **Default**:1

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

### Geometry relaxation

This part of variables are used to control the geometry relaxation.
Expand Down Expand Up @@ -720,6 +736,8 @@ This part of variables are used to control the geometry relaxation.
- **Description**: Used in the construction of the pseudopotential tables. It should exceed the maximum linear contraction of the cell during a simulation.
- **Default**: 1.2

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

### Variables related to output information

This part of variables are used to control the output of properties.
Expand Down Expand Up @@ -916,6 +934,8 @@ Si-p2-orbital-dru.dat Si-s1-orbital-ru.dat" for example.
restart from stored density file and H matrix file.
- **Default**: 0

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

### Density of states

This part of variables are used to control the calculation of DOS.
Expand Down Expand Up @@ -956,6 +976,8 @@ This part of variables are used to control the calculation of DOS.
- **Description**: orders of Chebyshev expansions when using SDFT to calculate DOS
- **Default**: 100

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

### DeePKS

This part of variables are used to control the usage of DeePKS method (a comprehensive data-driven approach to improve accuracy of DFT).
Expand Down Expand Up @@ -1007,6 +1029,8 @@ Warning: this function is not robust enough for the current version. Please try
- **Description**: tolerence when searching for the zeros of bessel functions. See also `bessel_lmax`.
- **Default**: 1.0e-12

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

### Electric field and dipole correction

This part of variables are relevant to electric field and dipole correction
Expand Down Expand Up @@ -1049,6 +1073,8 @@ added to the bare ionic potential. If you want no electric field, parameter efie
- **Description**: Amplitude of the electric field, in ***Hartree*** a.u.; 1 a.u. = 51.4220632*10^10 V/m. Used only if efield_flag == true. The saw-like potential increases with slope efield_amp in the region from (efield_pos_max+efield_pos_dec-1) to (efield_pos_max), then decreases until (efield_pos_max+efield_pos_dec), in units of the crystal vector efield_dir. Important: the change of slope of this potential must be located in the empty region, or else unphysical forces will result.
- **Default**: 0.0

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

### Gate field (compensating charge)

This part of variables are relevant to gate field (compensating charge)
Expand Down Expand Up @@ -1089,6 +1115,8 @@ This part of variables are relevant to gate field (compensating charge)
- **Description**: Height of the potential barrier in Rydberg.
- **Default**: 0.1

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

### Exact Exchange

This part of variables are relevant when using hybrid functionals
Expand Down Expand Up @@ -1195,6 +1223,8 @@ This part of variables are relevant when using hybrid functionals
- **Description**: See also the entry [dft_functional](#dft_functional). This parameter is only relevant when dft_functional=`opt_orb`. exx_opt_orb_tolerence determines the threshold when solving for the zeros of spherical Bessel functions. A reasonable choice is 1e-12.
- **Default**: 0

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

### Molecular dynamics

This part of variables are used to control the molecular dynamics calculations.
Expand Down Expand Up @@ -1338,6 +1368,8 @@ temperature will fluctuate violently; if it is too small, the temperature will t
- **Description**: damping parameter (fs) used to add force in Langevin method.
- **Default**: 1.0

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

### DFT+U correction

This part of variables are used to control DFT+U correlated parameters
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- **Description**: whether turn on occupation matrix control method or not
- **Default**: 0

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

### vdW correction

This part of variables are used to control vdW-corrected related parameters.
Expand Down Expand Up @@ -1496,6 +1530,8 @@ This part of variables are used to control vdW-corrected related parameters.
- **Description**: If vdw_cutoff_type is set to `period`, the three integers supplied here will explicitly specify the extent of the supercell in the directions of the three basis lattice vectors.
- **Default**: 3 3 3

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

### Berry phase and wannier90 interface

This part of variables are used to control berry phase and wannier90 interfacae parameters.
Expand Down Expand Up @@ -1535,6 +1571,8 @@ This part of variables are used to control berry phase and wannier90 interfacae
- down: calculate spin down for wannier function.
- **Default**: up

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

### TDDFT: time dependent density functional theory

#### tddft
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- **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

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

### Variables useful for debugging

#### nurse
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- **Description**: If set to 1, output to terminal will have some color.
- **Default**: 0

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

### Electronic conductivities

Frequency-dependent electronic conductivities can be calculated with Kubo-Greenwood formula[Phys. Rev. B 83, 235120 (2011)].
Expand Down Expand Up @@ -1722,6 +1764,8 @@ Thermal conductivities: $\kappa = \lim_{\omega\to 0}\kappa(\omega)$
- **Description**: We use gaussian functions to approxiamte $\delta(E)\approx \frac{1}{\sqrt{2\pi}\Delta E}e^{-\frac{E^2}{2{\Delta E}^2}}$. FWHM for conductivities, $FWHM=2*\sqrt{2\ln2}\cdot \Delta E$. The unit is eV.
- **Default**: 0.3

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

### Implicit solvation model

This part of variables are used to control the usage of implicit solvation model. This approach treats the solvent as a continuous medium instead of individual “explicit” solvent molecules, which means that the solute embedded in an implicit solvent and the average over the solvent degrees of freedom becomes implicit in the properties of the solvent bath.
Expand Down Expand Up @@ -1757,3 +1801,5 @@ This part of variables are used to control the usage of implicit solvation model
- **Description**: It determines at what value of the electron density the dielectric cavity forms.
The unit is $Bohr^{-3}$.
- **Default**: 0.00037

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

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