diff --git a/docs/advanced/input_files/input-main.md b/docs/advanced/input_files/input-main.md index 459797dccc..a59ace19c7 100644 --- a/docs/advanced/input_files/input-main.md +++ b/docs/advanced/input_files/input-main.md @@ -1467,7 +1467,7 @@ These variables are used to control the geometry relaxation. ### relax_scale_force - **Type**: Real -- **Availability**: only used when `relax_new` set to `True` +- **Availability**: Only used when `relax_new` set to `True` - **Description**: The paramether controls the size of the first conjugate gradient step. A smaller value means the first step along a new CG direction is smaller. This might be helpful for large systems, where it is safer to take a smaller initial step to prevent the collapse of the whole configuration. - **Default**: 0.5 @@ -1488,8 +1488,8 @@ These variables are used to control the geometry relaxation. - **Type**: Boolean - **Description**: - - **True** calculate the force at the end of the electronic iteration - - **False** no force calculation at the end of the electronic iteration + - **True**: Calculate the force at the end of the electronic iteration + - **False**: No force calculation at the end of the electronic iteration - **Default**: False if `calculation` is set to `scf`, True if `calculation` is set to `cell-relax`, `relax`, or `md`. ### force_thr @@ -1509,40 +1509,40 @@ These variables are used to control the geometry relaxation. ### force_zero_out - **Type**: Real -- **Description**: The force whose value is smaller than `force_zero_out` will be treated as zero. +- **Description**: The atomic forces that are smaller than `force_zero_out` will be treated as zero. - **Default**: 0.0 - **Unit**: eV/Angstrom ### relax_bfgs_w1 - **Type**: Real -- **Description**: This variable controls the Wolfe condition for Broyden–Fletcher–Goldfarb–Shanno (BFGS) algorithm used in geometry relaxation. You can look into the paper Phys.Chem.Chem.Phys.,2000,2,2177 for more information. +- **Description**: Controls the Wolfe condition for Broyden–Fletcher–Goldfarb–Shanno (BFGS) algorithm used in geometry relaxation. You can look into the paper Phys.Chem.Chem.Phys.,2000,2,2177 for more information. - **Default**: 0.01 ### relax_bfgs_w2 - **Type**: Real -- **Description**: This variable controls the Wolfe condition for Broyden–Fletcher–Goldfarb–Shanno (BFGS) algorithm used in geometry relaxation. You can look into the paper Phys.Chem.Chem.Phys.,2000,2,2177 for more information. +- **Description**: Controls the Wolfe condition for Broyden–Fletcher–Goldfarb–Shanno (BFGS) algorithm used in geometry relaxation. You can look into the paper Phys.Chem.Chem.Phys.,2000,2,2177 for more information. - **Default**: 0.5 ### relax_bfgs_rmax - **Type**: Real -- **Description**: This variable is for geometry optimization. It stands for the maximal movement of all the atoms. The sum of the movements from all atoms can be increased during the optimization steps. However, it can not be larger than `relax_bfgs_rmax` +- **Description**: For geometry optimization. It stands for the maximal movement of all the atoms. The sum of the movements from all atoms can be increased during the optimization steps. However, it can not be larger than `relax_bfgs_rmax` - **Unit**: Bohr - **Default**: 0.8 ### relax_bfgs_rmin - **Type**: Real -- **Description**: This variable is for geometry optimization. It indicates the minimal movement of all the atoms. When the movement of all the atoms is smaller than relax_bfgs_rmin Bohr, and the force convergence is still not achieved, the calculation will break down. +- **Description**: For geometry optimization. It indicates the minimal movement of all the atoms. When the movement of all the atoms is smaller than relax_bfgs_rmin Bohr, and the force convergence is still not achieved, the calculation will break down. - **Default**: 1e-5 - **Unit**: Bohr ### relax_bfgs_init - **Type**: Real -- **Description**: This variable is for geometry optimization. It stands for the sum of initial movements of all of the atoms. +- **Description**: For geometry optimization. It stands for the sum of initial movements of all of the atoms. - **Default**: 0.5 - **Unit**: Bohr @@ -1550,8 +1550,8 @@ These variables are used to control the geometry relaxation. - **Type**: Boolean - **Description**: - - **True**: calculate the stress at the end of the electronic iteration - - **False**: no calculation of the stress at the end of the electronic iteration + - **True**: Calculate the stress at the end of the electronic iteration + - **False**: No calculation of the stress at the end of the electronic iteration - **Default**: True if `calculation` is `cell-relax`, False otherwise. ### stress_thr @@ -1571,7 +1571,7 @@ These variables are used to control the geometry relaxation. ### fixed_axes - **Type**: String -- **Availability**: only used when `calculation` set to `cell-relax` +- **Availability**: Only used when `calculation` set to `cell-relax` - **Description**: Axes that are fixed during cell relaxation. Possible choices are: - None**: default; all of the axes can relax - volume**: relaxation with fixed volume @@ -2036,14 +2036,14 @@ These variables are used to control the calculation of DOS. [Detailed introducti ### dos_edelta_ev - **Type**: Real -- **Description**: the step size in writing Density of States (DOS) +- **Description**: The step size in writing Density of States (DOS) - **Default**: 0.01 - **Unit**: eV ### dos_sigma - **Type**: Real -- **Description**: the width of the Gaussian factor when obtaining smeared Density of States (DOS) +- **Description**: The width of the Gaussian factor when obtaining smeared Density of States (DOS) - **Default**: 0.07 - **Unit**: eV @@ -2057,7 +2057,7 @@ These variables are used to control the calculation of DOS. [Detailed introducti ### dos_emin_ev - **Type**: Real -- **Description**: the minimal range for Density of States (DOS) +- **Description**: The minimal range for Density of States (DOS) - If set, "dos_scale" will be ignored. - **Default**: Minimal eigenenergy of $\hat{H}$ - **Unit**: eV @@ -2065,7 +2065,7 @@ These variables are used to control the calculation of DOS. [Detailed introducti ### dos_emax_ev - **Type**: Real -- **Description**: the maximal range for Density of States (DOS) +- **Description**: The maximal range for Density of States (DOS) - If set, "dos_scale" will be ignored. - **Default**: Maximal eigenenergy of $\hat{H}$ - **Unit**: eV @@ -2110,7 +2110,7 @@ In plane-wave-based calculations, necessary information will be printed into `OU ### bessel_nao_tolerence - **Type**: Real -- **Description**: tolerance when searching for the zeros of spherical Bessel functions. +- **Description**: Tolerance when searching for the zeros of spherical Bessel functions. - **Default**: 1.0e-12 ### bessel_nao_rcut @@ -2122,7 +2122,7 @@ In plane-wave-based calculations, necessary information will be printed into `OU ### bessel_nao_smooth - **Type**: Boolean -- **Description**: if True, NAOs will be smoothed near the cutoff radius by $1-\exp\left(-\frac{(r-r_{cut})^2}{2\sigma^2}\right)$. See `bessel_nao_rcut` for $r_{cut}$ and `bessel_nao_sigma` for $\sigma$. +- **Description**: If True, NAOs will be smoothed near the cutoff radius by $1-\exp\left(-\frac{(r-r_{cut})^2}{2\sigma^2}\right)$. See `bessel_nao_rcut` for $r_{cut}$ and `bessel_nao_sigma` for $\sigma$. - **Default**: True ### bessel_nao_sigma @@ -2294,7 +2294,7 @@ Warning: this function is not robust enough for the current version. Please try - **cg1**: Polak-Ribiere. Standard CG algorithm. - **cg2**: Hager-Zhang (generally faster than cg1). - **tn**: Truncated Newton algorithm. -- **Default**:tn +- **Default**: tn ### of_conv @@ -2657,7 +2657,7 @@ These variables are relevant to electric field and dipole correction ### efield_flag - **Type**: Boolean -- **Description**: added the electric field. +- **Description**: Added the electric field. - True: A saw-like potential simulating an electric field is added to the bare ionic potential. - False: Not added the electric field. - **Default**: False @@ -2665,7 +2665,7 @@ These variables are relevant to electric field and dipole correction ### dip_cor_flag - **Type**: Boolean -- **Availability**: with dip_cor_flag = True and efield_flag = True. +- **Availability**: With dip_cor_flag = True and efield_flag = True. - **Description**: Added a dipole correction to the bare ionic potential. - True：A dipole correction is also added to the bare ionic potential. - False: A dipole correction is not added to the bare ionic potential. @@ -2726,7 +2726,7 @@ These variables are relevant to gate field (compensating charge) [Detailed intro ### zgate - **Type**: Real -- **Description**: position of the charged plate in the unit cell +- **Description**: Position of the charged plate in the unit cell - **Unit**: Unit cell size - **Default**: 0.5 - **Constraints**: 0 <= **zgate** < 1 @@ -2742,7 +2742,7 @@ These variables are relevant to gate field (compensating charge) [Detailed intro ### block_down - **Type**: Real -- **Description**: lower beginning of the potential barrier +- **Description**: Lower beginning of the potential barrier - **Unit**: Unit cell size - **Default**: 0.45 - **Constraints**: 0 <= **block_down** < **block_up** < 1 @@ -2750,7 +2750,7 @@ These variables are relevant to gate field (compensating charge) [Detailed intro ### block_up - **Type**: Real -- **Description**: upper beginning of the potential barrier +- **Description**: Upper beginning of the potential barrier - **Unit**: Unit cell size - **Default**: 0.55 - **Constraints**: 0 <= **block_down** < **block_up** < 1 @@ -2758,7 +2758,7 @@ These variables are relevant to gate field (compensating charge) [Detailed intro ### block_height - **Type**: Real -- **Description**: height of the potential barrier +- **Description**: Height of the potential barrier - **Unit**: Rydberg - **Default**: 0.1 @@ -2776,7 +2776,7 @@ The following parameters apply to *[basis_type](#basis_type)==lcao/lcao_in_pw/pw ### exx_fock_alpha - **Type**: Real \[Real...\](optional) -- **Description**: fraction of Fock exchange $\frac{1}{r}$ in hybrid functionals, so that $E_{X} = \alpha E_{X} + (1-\alpha)E_{X,\text{LDA/GGA}}$ +- **Description**: Fraction of Fock exchange 1/r in hybrid functionals, so that $E_{X} = \alpha E_{X} + (1-\alpha)E_{X,\text{LDA/GGA}}$ - **Default**: - 1: if *[dft_functional](#dft_functional)==hf* - 0.25: if *[dft_functional](#dft_functional)==pbe0* @@ -2790,7 +2790,7 @@ The following parameters apply to *[basis_type](#basis_type)==lcao/lcao_in_pw/pw ### exx_erfc_alpha - **Type**: Real \[Real...\](optional) -- **Description**: fraction of exchange $\frac{\text{erfc}(\omega r)}{r}$ in hybrid functionals, so that $E_{X} = \alpha E_{X}^{\text{SR}} + (1-\alpha)E_{X,\text{LDA/GGA}}^{\text{SR}} + E_{X,\text{LDA/GGA}}^{\text{LR}}$ +- **Description**: Fraction of exchange erfc(wr)/r in hybrid functionals, so that $E_{X} = \alpha E_{X}^{\text{SR}} + (1-\alpha)E_{X,\text{LDA/GGA}}^{\text{SR}} + E_{X,\text{LDA/GGA}}^{\text{LR}}$ - **Default**: - 0.25: if *[dft_functional](#dft_functional)==hse* - 1: if *[dft_functional](#dft_functional)==cwp22* @@ -2800,7 +2800,7 @@ The following parameters apply to *[basis_type](#basis_type)==lcao/lcao_in_pw/pw ### exx_erfc_omega - **Type**: Real \[Real...\](optional) -- **Description**: range-separation parameter in exchange, such that $\frac{1}{r}=\frac{\text{erfc}(\omega r)}{r}+\frac{\text{erf}(\omega r)}{r}$ +- **Description**: Range-separation parameter in exchange, such that $1/r=\text{erfc}(\omega r)/r+\text{erf}(\omega r)/r$ - **Default**: 0.11 ### exx_separate_loop @@ -2815,19 +2815,19 @@ The following parameters apply to *[basis_type](#basis_type)==lcao/lcao_in_pw/pw - **Type**: Integer - **Availability**: *[exx_separate_loop](#exx_separate_loop)==1* -- **Description**: the maximal iteration number of the outer-loop, where the Fock exchange is calculated +- **Description**: The maximal iteration number of the outer-loop, where the Fock exchange is calculated - **Default**: 100 ### exx_mixing_beta - **Type**: Real - **Availability**: *[exx_separate_loop](#exx_separate_loop)==1* -- **Description**: mixing_beta for densty matrix in each iteration of the outer-loop +- **Description**: Mixing parameter for densty matrix in each iteration of the outer-loop - **Default**: 1.0 ## Exact Exchange (LCAO in PW) -These variables are relevant when using hybrid functionals with *[basis_type](#basis_type)==lcao_in_pw*. +These variables are relevant when using hybrid functionals with *[basis_type](#basis_type)==lcao/lcao_in_pw*. ### exx_fock_lambda @@ -2838,7 +2838,7 @@ These variables are relevant when using hybrid functionals with *[basis_type](#b ## Exact Exchange (LCAO) -These variables are relevant when using hybrid functionals with *[basis_type](#basis_type)==lcao*. +These variables are relevant when using hybrid functionals with *[basis_type](#basis_type)==lcao/lcao_in_pw*. ### exx_pca_threshold @@ -3273,7 +3273,7 @@ These variables are used to control molecular dynamics calculations. For more in ### md_tolerance - **Type**: Real -- **Description**: Thr temperature tolerance for velocity rescaling. Velocities are rescaled if the current and target temperature differ more than `md_tolerance`. +- **Description**: The temperature tolerance for velocity rescaling. Velocities are rescaled if the current and target temperature differ more than `md_tolerance`. - **Default**: 100.0 - **Unit**: K @@ -3534,7 +3534,7 @@ These variables are used to control vdW-corrected related parameters. - **Type**: String - **Availability**: `vdw_cutoff_type` is set to `radius` -- **Description**: specify the unit of `vdw_cutoff_radius`. Available options are: +- **Description**: Specify the unit of `vdw_cutoff_radius`. Available options are: - `A`(Angstrom) - `Bohr` - **Default**: Bohr @@ -3571,7 +3571,7 @@ These variables are used to control berry phase and wannier90 interface paramete ### berry_phase - **Type**: Boolean -- **Description**: controls the calculation of Berry phase +- **Description**: Controls the calculation of Berry phase - true: Calculate Berry phase. - false: Do not calculate Berry phase. - **Default**: false @@ -3579,7 +3579,7 @@ These variables are used to control berry phase and wannier90 interface paramete ### gdir - **Type**: Integer -- **Description**: the direction of the polarization in the lattice vector for Berry phase calculation +- **Description**: The direction of the polarization in the lattice vector for Berry phase calculation - 1: Calculate the polarization in the direction of the lattice vector a_1 defined in the STRU file. - 2: Calculate the polarization in the direction of the lattice vector a_2 defined in the STRU file. - 3: Calculate the polarization in the direction of the lattice vector a_3 defined in the STRU file. @@ -3596,7 +3596,7 @@ These variables are used to control berry phase and wannier90 interface paramete ### nnkpfile - **Type**: String -- **Description**: the file name generated when running "wannier90 -pp ..." command +- **Description**: The file name generated when running "wannier90 -pp ..." command - **Default**: seedname.nnkp ### wannier_method @@ -3610,7 +3610,7 @@ These variables are used to control berry phase and wannier90 interface paramete ### wannier_spin - **Type**: String -- **Description**: the spin direction for the Wannier function calculation when nspin is set to 2 +- **Description**: The spin direction for the Wannier function calculation when nspin is set to 2 - `up`: Calculate spin up for the Wannier function. - `down`: Calculate spin down for the Wannier function. - **Default**: `up` @@ -3618,7 +3618,7 @@ These variables are used to control berry phase and wannier90 interface paramete ### out_wannier_mmn - **Type**: Bool -- **Description**: write the "*.mmn" file or not. +- **Description**: Write the "*.mmn" file or not. - 0: don't write the "*.mmn" file. - 1: write the "*.mmn" file. - **Default**: 1 @@ -3626,7 +3626,7 @@ These variables are used to control berry phase and wannier90 interface paramete ### out_wannier_amn - **Type**: Bool -- **Description**: write the "*.amn" file or not. +- **Description**: Write the "*.amn" file or not. - 0: don't write the "*.amn" file. - 1: write the "*.amn" file. - **Default**: 1 @@ -3634,7 +3634,7 @@ These variables are used to control berry phase and wannier90 interface paramete ### out_wannier_eig - **Type**: Bool -- **Description**: write the "*.eig" file or not. +- **Description**: Write the "*.eig" file or not. - 0: don't write the "*.eig" file. - 1: write the "*.eig" file. - **Default**: 1 @@ -3642,7 +3642,7 @@ These variables are used to control berry phase and wannier90 interface paramete ### out_wannier_unk - **Type**: Bool -- **Description**: write the "UNK.*" file or not. +- **Description**: Write the "UNK.*" file or not. - 0: don't write the "UNK.*" file. - 1: write the "UNK.*" file. - **Default**: 0 @@ -3650,7 +3650,7 @@ These variables are used to control berry phase and wannier90 interface paramete ### out_wannier_wvfn_formatted - **Type**: Bool -- **Description**: write the "UNK.*" file in ASCII format or binary format. +- **Description**: Write the "UNK.*" file in ASCII format or binary format. - 0: write the "UNK.*" file in binary format. - 1: write the "UNK.*" file in ASCII format (text file format). - **Default**: 1 @@ -3662,7 +3662,7 @@ These variables are used to control berry phase and wannier90 interface paramete ### td_edm - **Type**: Integer -- **Description**: the method to calculate the energy density matrix +- **Description**: Method to calculate the energy density matrix - 0: new method (use the original formula). - 1: old method (use the formula for ground state). - **Default**: 0 @@ -3679,7 +3679,7 @@ These variables are used to control berry phase and wannier90 interface paramete - **Type**: Integer - **Description**: - method of propagator + Methods of propagator - 0: Crank-Nicolson, based on matrix inversion. - 1: 4th Taylor expansions of exponential. - 2: enforced time-reversal symmetry (ETRS). @@ -3708,7 +3708,7 @@ These variables are used to control berry phase and wannier90 interface paramete - **Type**: Integer - **Description**: - type of electric field in space domain + Type of electric field in space domain - 0: length gauge. - 1: velocity gauge. - **Default**: 0 @@ -3717,7 +3717,7 @@ These variables are used to control berry phase and wannier90 interface paramete - **Type**: Integer - **Description**: - type of electric field in time domain + Type of electric field in time domain - 0: Gaussian type function. - 1: Trapezoid function. - 2: Trigonometric function. @@ -3728,22 +3728,20 @@ These variables are used to control berry phase and wannier90 interface paramete ### td_tstart - **Type**: Integer -- **Description**: - number of steps where electric field starts +- **Description**: Number of steps where electric field starts - **Default**: 1 ### td_tend - **Type**: Integer -- **Description**: - number of steps where electric field ends +- **Description**: Number of steps where electric field ends - **Default**: 100 ### td_lcut1 - **Type**: Real - **Description**: - `td_lcut1` is the lower bound of the interval in the length gauge RT-TDDFT, where $x$ is the fractional coordinate: + The lower bound of the interval in the length gauge RT-TDDFT, where $x$ is the fractional coordinate: $$ E(x)=\begin{cases}E_0, & \mathtt{cut1}\leqslant x \leqslant \mathtt{cut2} \\-E_0\left(\dfrac{1}{\mathtt{cut1}+1-\mathtt{cut2}}-1\right), & 0 < x < \mathtt{cut1~~or~~cut2} < x < 1 \end{cases} @@ -3755,7 +3753,7 @@ These variables are used to control berry phase and wannier90 interface paramete - **Type**: Real - **Description**: - `td_lcut2` is the upper bound of the interval in the length gauge RT-TDDFT, where $x$ is the fractional coordinate: + The upper bound of the interval in the length gauge RT-TDDFT, where $x$ is the fractional coordinate: $$ E(x)=\begin{cases}E_0, & \mathtt{cut1}\leqslant x \leqslant \mathtt{cut2} \\-E_0\left(\dfrac{1}{\mathtt{cut1}+1-\mathtt{cut2}}-1\right), & 0 < x < \mathtt{cut1~~or~~cut2} < x < 1 \end{cases} @@ -3767,7 +3765,7 @@ These variables are used to control berry phase and wannier90 interface paramete - **Type**: Real - **Description**: - frequency (freq) of Gauss type electric field (fs^-1)\ + Frequency (freq) of Gauss type electric field (fs^-1)\ amp\*cos(2pi\*freq(t-t0)+phase)exp(-(t-t0)^2/2sigma^2) - **Default**: 22.13 @@ -3775,7 +3773,7 @@ These variables are used to control berry phase and wannier90 interface paramete - **Type**: Real - **Description**: - phase of Gauss type electric field\ + Phase of Gauss type electric field\ amp\*(2pi\*freq(t-t0)+phase)exp(-(t-t0)^2/2sigma^2) - **Default**: 0.0 @@ -3783,7 +3781,7 @@ These variables are used to control berry phase and wannier90 interface paramete - **Type**: Real - **Description**: - sigma of Gauss type electric field (fs)\ + Sigma of Gauss type electric field (fs)\ amp\*cos(2pi\*freq(t-t0)+phase)exp(-(t-t0)^2/2sigma^2) - **Default**: 30.0 @@ -3791,7 +3789,7 @@ These variables are used to control berry phase and wannier90 interface paramete - **Type**: Real - **Description**: - step number of time center (t0) of Gauss type electric field\ + Step number of time center (t0) of Gauss type electric field\ amp\*cos(2pi\*freq(t-t0)+phase)exp(-(t-t0)^2/2sigma^2) - **Default**: 100 @@ -3799,7 +3797,7 @@ These variables are used to control berry phase and wannier90 interface paramete - **Type**: Real - **Description**: - amplitude (amp) of Gauss type electric field (V/Angstrom)\ + Amplitude (amp) of Gauss type electric field (V/Angstrom)\ amp\*cos(2pi\*freq(t-t0)+phase)exp(-(t-t0)^2/2sigma^2) - **Default**: 0.25 @@ -3807,7 +3805,7 @@ These variables are used to control berry phase and wannier90 interface paramete - **Type**: Real - **Description**: - frequency (freq) of Trapezoid type electric field (fs^-1)\ + Frequency (freq) of Trapezoid type electric field (fs^-1)\ E = amp\*cos(2pi\*freq\*t+phase) t/t1 , tt0 - **Default**: 100 @@ -3922,7 +3920,7 @@ These variables are used to control berry phase and wannier90 interface paramete - **Type**: Real - **Description**: - amplitude (amp) of Heaviside type electric field (V/Angstrom)\ + Amplitude (amp) of Heaviside type electric field (V/Angstrom)\ E = amp , tt0 - **Default**: 2.74 @@ -3938,7 +3936,7 @@ These variables are used to control berry phase and wannier90 interface paramete ### out_current - **Type**: Boolean -- **Description**:output current in real time TDDFT simulations with the velocity gauge +- **Description**: Output current in real time TDDFT simulations with the velocity gauge - True: output current. - False: do not output current. - **Default**: False @@ -3946,25 +3944,25 @@ These variables are used to control berry phase and wannier90 interface paramete ### out_current_k - **Type**: Boolean -- **Description**:output tddft current for all k points. - - True: output tddft current for all k points. - - False: output current in total. +- **Description**: Output rt-TDDFT current for all k points + - True: output tddft current for all k points + - False: output current in total - **Default**: False ### out_efield - **Type**: Boolean -- **Description**: output TDDFT Efield or not(V/Angstrom) - - True: output efield. - - False: do not output efield. +- **Description**: Output TDDFT Efield or not (V/Angstrom) + - True: output efield + - False: do not output efield - **Default**: False ### out_vecpot - **Type**: Boolean -- **Description**: output TDDFT Vector potential or not(a.u.) +- **Description**: Output TDDFT Vector potential or not (a.u.) - True: output Vector potential in file "OUT.suffix/At.dat" - - False: do not output Vector potential. + - False: do not output Vector potential - **Default**: False ### init_vecpot_file @@ -4180,14 +4178,14 @@ These variables are used to control the usage of implicit solvation model. This ### imp_sol - **Type**: Boolean -- **Description**: calculate implicit solvation correction +- **Description**: Calculate implicit solvation correction - **Default**: False ### eb_k - **Type**: Real - **Availability**: `imp_sol` is true. -- **Description**: the relative permittivity of the bulk solvent, 80 for water +- **Description**: The relative permittivity of the bulk solvent, 80 for water - **Default**: 80 ### tau @@ -4200,13 +4198,13 @@ These variables are used to control the usage of implicit solvation model. This ### sigma_k - **Type**: Real -- **Description**: the width of the diffuse cavity that is implicitly determined by the electronic structure of the solute +- **Description**: The width of the diffuse cavity that is implicitly determined by the electronic structure of the solute - **Default**: 0.6 ### nc_k - **Type**: Real -- **Description**: the value of the electron density at which the dielectric cavity forms +- **Description**: The value of the electron density at which the dielectric cavity forms - **Default**: 0.00037 - **Unit**: $Bohr^{-3}$ @@ -4219,13 +4217,13 @@ These variables are used to control the usage of QO analysis. QO further compres ### qo_switch (Under Development Feature) - **Type**: Boolean -- **Description**: whether to let ABACUS output QO analysis required files +- **Description**: Whether to let ABACUS output QO analysis required files - **Default**: 0 ### qo_basis (Under Development Feature) - **Type**: String -- **Description**: specify the type of atomic basis +- **Description**: Specify the type of atomic basis - `pswfc`: use the pseudowavefunction in pseudopotential files as atomic basis. To use this option, please make sure in pseudopotential file there is pswfc in it. - `hydrogen`: generate hydrogen-like atomic basis (or with Slater screening). - `szv`: use the first set of zeta for each angular momentum from numerical atomic orbitals as atomic basis. @@ -4237,7 +4235,7 @@ These variables are used to control the usage of QO analysis. QO further compres ### qo_strategy (Under Development Feature) - **Type**: String \[String...\](optional) -- **Description**: specify the strategy to generate radial orbitals for each atom type. If one parameter is given, will apply to all atom types. If more than one parameters are given but fewer than number of atom type, those unspecified atom type will use default value. +- **Description**: Specify the strategy to generate radial orbitals for each atom type. If one parameter is given, will apply to all atom types. If more than one parameters are given but fewer than number of atom type, those unspecified atom type will use default value. For `qo_basis hydrogen` - `minimal-nodeless`: according to principle quantum number of the highest occupied state, generate only nodeless orbitals, for example Cu, only generate 1s, 2p, 3d and 4f orbitals (for Cu, 4s is occupied, thus $n_{max} = 4$) @@ -4270,7 +4268,7 @@ These variables are used to control the usage of QO analysis. QO further compres ### qo_thr (Under Development Feature) - **Type**: Real -- **Description**: the convergence threshold determining the cutoff of generated orbital. Lower threshold will yield orbital with larger cutoff radius. +- **Description**: The convergence threshold determining the cutoff of generated orbital. Lower threshold will yield orbital with larger cutoff radius. - **Default**: 1.0e-6 ## PEXSI @@ -4280,133 +4278,133 @@ These variables are used to control the usage of PEXSI (Pole Expansion and Selec ### pexsi_npole - **Type**: Integer -- **Description**: the number of poles used in the pole expansion method, should be a even number. +- **Description**: The number of poles used in the pole expansion method, should be a even number. - **Default**: 40 ### pexsi_inertia - **Type**: Boolean -- **Description**: whether inertia counting is used at the very beginning. +- **Description**: Whether inertia counting is used at the very beginning. - **Default**: True ### pexsi_nmax - **Type**: Integer -- **Description**: maximum number of PEXSI iterations after each inertia counting procedure. +- **Description**: Maximum number of PEXSI iterations after each inertia counting procedure. - **Default**: 80 ### pexsi_comm - **Type**: Boolean -- **Description**: whether to construct PSelInv communication pattern. +- **Description**: Whether to construct PSelInv communication pattern. - **Default**: True ### pexsi_storage - **Type**: Boolean -- **Description**: whether to use symmetric storage space used by the Selected Inversion algorithm for symmetric matrices. +- **Description**: Whether to use symmetric storage space used by the Selected Inversion algorithm for symmetric matrices. - **Default**: True ### pexsi_ordering - **Type**: Integer -- **Description**: ordering strategy for factorization and selected inversion. 0: Parallel ordering using ParMETIS, 1: Sequential ordering using METIS, 2: Multiple minimum degree ordering +- **Description**: Ordering strategy for factorization and selected inversion. 0: Parallel ordering using ParMETIS, 1: Sequential ordering using METIS, 2: Multiple minimum degree ordering - **Default**: 0 ### pexsi_row_ordering - **Type**: Integer -- **Description**: row permutation strategy for factorization and selected inversion, 0: No row permutation, 1: Make the diagonal entry of the matrix larger than the off-diagonal entries. +- **Description**: Row permutation strategy for factorization and selected inversion, 0: No row permutation, 1: Make the diagonal entry of the matrix larger than the off-diagonal entries. - **Default**: 1 ### pexsi_nproc - **Type**: Integer -- **Description**: number of processors for PARMETIS. Only used if pexsi_ordering == 0. +- **Description**: Number of processors for PARMETIS. Only used if pexsi_ordering == 0. - **Default**: 1 ### pexsi_symm - **Type**: Boolean -- **Description**: whether the matrix is symmetric. +- **Description**: Whether the matrix is symmetric. - **Default**: True ### pexsi_trans - **Type**: Boolean -- **Description**: whether to factorize the transpose of the matrix. +- **Description**: Whether to factorize the transpose of the matrix. - **Default**: False ### pexsi_method - **Type**: Integer -- **Description**: the pole expansion method to be used. 1 for Cauchy Contour Integral method, 2 for Moussa optimized method. +- **Description**: The pole expansion method to be used. 1 for Cauchy Contour Integral method, 2 for Moussa optimized method. - **Default**: 1 ### pexsi_nproc_pole - **Type**: Integer -- **Description**: the point parallelizaion of PEXSI. Recommend two points parallelization. +- **Description**: The point parallelizaion of PEXSI. Recommend two points parallelization. - **Default**: 1 ### pexsi_temp - **Type**: Real -- **Description**: temperature in Fermi-Dirac distribution, in Ry, should have the same effect as the smearing sigma when smearing method is set to Fermi-Dirac. +- **Description**: Temperature in Fermi-Dirac distribution, in Ry, should have the same effect as the smearing sigma when smearing method is set to Fermi-Dirac. - **Default**: 0.015 ### pexsi_gap - **Type**: Real -- **Description**: spectral gap, this can be set to be 0 in most cases. +- **Description**: Spectral gap, this can be set to be 0 in most cases. - **Default**: 0 ### pexsi_delta_e - **Type**: Real -- **Description**: an upper bound for the spectral radius of $S^{-1} H$. +- **Description**: Upper bound for the spectral radius of $S^{-1} H$. - **Default**: 20 ### pexsi_mu_lower - **Type**: Real -- **Description**: initial guess of lower bound for mu. +- **Description**: Initial guess of lower bound for mu. - **Default**: -10 ### pexsi_mu_upper - **Type**: Real -- **Description**: initial guess of upper bound for mu. +- **Description**: Initial guess of upper bound for mu. - **Default**: 10 ### pexsi_mu - **Type**: Real -- **Description**: initial guess for mu (for the solver). +- **Description**: Initial guess for mu (for the solver). - **Default**: 0 ### pexsi_mu_thr - **Type**: Real -- **Description**: stopping criterion in terms of the chemical potential for the inertia counting procedure. +- **Description**: Stopping criterion in terms of the chemical potential for the inertia counting procedure. - **Default**: 0.05 ### pexsi_mu_expand - **Type**: Real -- **Description**: if the chemical potential is not in the initial interval, the interval is expanded by this value. +- **Description**: If the chemical potential is not in the initial interval, the interval is expanded by this value. - **Default**: 0.3 ### pexsi_mu_guard - **Type**: Real -- **Description**: safe guard criterion in terms of the chemical potential to reinvoke the inertia counting procedure. +- **Description**: Safe guard criterion in terms of the chemical potential to reinvoke the inertia counting procedure. - **Default**: 0.2 ### pexsi_elec_thr - **Type**: Real -- **Description**: stopping criterion of the PEXSI iteration in terms of the number of electrons compared to numElectronExact. +- **Description**: Stopping criterion of the PEXSI iteration in terms of the number of electrons compared to numElectronExact. - **Default**: 0.001 ### pexsi_zero_thr @@ -4470,7 +4468,7 @@ Currently supported: `RPA`, `LDA`, `PBE`, `HSE`, `HF`. ### lr_nstates (Under Development Feature) - **Type**: Integer -- **Description**: The number of 2-particle states to be solved +- **Description**: The number of 2-particle states to be solved - **Default**: 0 ### lr_unrestricted (Under Development Feature) @@ -4517,7 +4515,7 @@ The output files are `OUT.${suffix}/Excitation_Energy.dat` and `OUT.${suffix}/Ex ## Reduced Density Matrix Functional Theory (Under Development Feature) -ab-initio methods and the xc-functional parameters used in RDMFT. +Ab-initio methods and the xc-functional parameters used in RDMFT. The physical quantities that RDMFT temporarily expects to output are the kinetic energy, total energy, and 1-RDM of the system in the ground state, etc. ### rdmft (Under Development Feature)