# List of all input keywords¶

- &calculation
- &control
- &units
- ¶llel
- &system
- &atomic_red_coor
- &atomic_coor
- &pseudo
- &functional
- &rgrid
- &kgrid
- &tgrid
- &propagation
- &scf
- &emfield
- &singlescale
- &multiscale
- &maxwell
- &analysis
- &poisson
- &ewald
- &opt[Trial]
- &md[Trial]

## &calculation¶

**theory**(character, default='none')- Choice of Calculation theories.Options
`dft`

/ ground state calculation based on DFT`dft_md`

/ adiabatic ab initio MD simulations based on DFT`tddft_response`

/ simulations based on TDDFT for response`tddft_pulse`

/ simulations based on TDDFT using pulsed light`single_scale_maxwell_tddft`

/ coupled Maxwell and TDDFT single-scale simulation`multi_scale_maxwell_tddft`

/ coupled Maxwell and TDDFT multi-scale simulation`maxwell`

/ electromagnetic simulations based on the Maxwell's equations`dft_k_expand`

/ convert checkpoint data of dft with k-points calculation to that of larger supercell system with gamma-point

**yn_md**(character, Default='n')[Trial]- Available for
`theory='dft'`

(Adiabatic ground-state MD) and`theory='tddft_pulse'`

(Ehrenfest MD).Molecular dynamics option.Options`'y'`

/ enable`'n'`

/ disable

**yn_opt**(character, Default='n')[Trial]- Available for
`theory='dft'`

.Geometry optimization option.Options`'y'`

/ enable`'n'`

/ disable

## &control¶

**sysname**(character, Default='default')- Available for all options of
`theory`

.Name of calculation. This is used for a prefix of output files.

**base_directory**(character, Default='./')- Available for all options of
`theory`

.Name of a default directory, where the basic results will be written down.

**yn_restart**(character, Default='n')- Available for
`theory='dft*' or '*tddft*'`

.Restart option.Enable(

`'y'`

)/disable(`'n'`

).

**directory_read_data**(character, Default='restart/')- Directory name for the restart data that is written down in the previous run

**yn_self_checkpoint**(character, Default='n')- If set 'y': When saving intermediate results of the simulation (this call checkpointing), each process write/read a checkpoint data independently.This option helps large-scale simulation to recover from system failure, which reduce restart costs.

**checkpoint_interval**(integer, Default=-1)- Available for
`theory='dft*' or '*tddft*'`

.Interval of time step (or iteration step) of writing down check-point data during the time-propagation or iteration. These are not written down If negative value is set.

**yn_reset_step_restart**(character, Default='n')- Available for
`yn_restart='y'`

with the DFT/TDDFT based options of`theory`

.In the case of restarting, the initial step of SCF iteration (for DFT) or time step (for TDDFT) are reset to 0 at begining. Then, the memory of the density in the previous SCF iteration steps (in GS) is abondoned.

**read_gs_restart_data**(character, Default='all')- Available for
`yn_restart='y'`

with`theory='dft'`

.Options`all`

/ all of restart data are read`rho_inout`

/ only electron densities including memories at previous iteration steps are read`rho`

/ only the latest electron density is read (user-made data)`wfn`

/ only wavefunctions is readSpecified data which is included in the restart (or checkpoint) directory generated in the previous calculation is used for restarting SCF iteration in DFT. The default option

`'all'`

gives the complete restart. The other options use a part of restart data (other necessary data is generated as done in the initial SCF step)

**write_gs_restart_data**(character, Default='all')- Available for
`theory='dft'`

.Options`all`

/ all of restart data are written out`rho_inout`

/ only electron densities including memories at previous iteration steps are written out`wfn`

/ only wavefunctions is written outSpecified data is written out in the restart (or checkpoint) directory. The default option

`'all'`

gives the complete set of restart data.

**time_shutdown**(real(8), Default=-1d0)[Trial]- Available for
`theory='dft' or '*tddft*'`

.Timer for automatic shutdown. The unit is second. If negative time is chosen, the automatic shutdown is not performed.

**method_wf_distributor**(character, Default='single')- Available for
`theory='dft*' or '*tddft*'`

.Select a method of save/load the wave function.'single': wave function saves/loads a single shared file.'slice' : wave function saves/loads to a file per the orbital function.'slice' reduces I/O costs, and they can helps flexible large-scale simulation.

**nblock_wf_distribute**(integer, Default='16')- Available for
`method_wf_distributor='slice'`

.'slice' mode saves`nblock_wf_distribute`

-files to a directory.In a default, they will saves 16 files to same directory.

## &units¶

**unit_system**(character, Default='au')- Units of input variables.Options
`'au'`

or`'a.u.'`

/ atomic unit system.`'A_eV_fs'`

/ Angstrom-eV-fs unit system

## ¶llel¶

**nproc_k/nproc_ob/nproc_rgrid(3)**(integer, Default=0)- Old infomation: 0dOptions
`nproc_k`

/ Number of MPI parallelization for orbitals that related to the wavefunction calculation.`nproc_ob`

/ Number of MPI parallelization for orbitals that related to the wavefunction calculation.`nproc_rgrid(3)'`

/ Number of MPI parallelization for each direction in real-space that related to the wavefunction and the electron density calculations.Defaults are`0`

for`nproc_k`

/`nproc_ob`

and`(0,0,0)`

for`nproc_rgrid`

. If users use the defaults, automatic proccess assignment is done. Users can also specify`nproc_k`

,`nproc_ob`

, and`nproc_rgrid`

manually. In that case,`nproc_k`

must be set to`1`

for isolated system calculations.`nproc_k`

and`nproc_k`

must be set to`1`

for`theory='maxwell'`

. In addition, followings must be satisfied.`nproc_k`

*`nproc_ob`

*`nproc_rgrid(1)`

*`nproc_rgrid(2)`

*`nproc_rgrid(3)`

= total number of processes.

**yn_ffte**(character, Default='n')- Available for
`&system/yn_periodic='y'`

Old infomation: 0dMethod of Fourier transformation.Enable(`'y'`

)/disable(`'n'`

).SALMON uses FFT (via FFTE library) to solve poisson equation.When enabling it, followings must be satisfied.`mod(num_rgrid(1), nproc_rgrid(2)) == 0`

`mod(num_rgrid(2), nproc_rgrid(2)) == 0`

`mod(num_rgrid(2), nproc_rgrid(3)) == 0`

`mod(num_rgrid(3), nproc_rgrid(3)) == 0`

**yn_scalapack**(character, Default='n')- Available for
`&calculation/theory='dft' or 'dft_md'`

SALMON uses ScaLAPACK library to solve eigenvalue problem in subspace diagonalization.When enabling it, you should build SALMON by linking ScaLAPACK library.

**yn_eigenexa**(character, Default='n')- Available for
`&calculation/theory='dft' or 'dft_md'`

SALMON uses RIKEN R-CCS EigenExa library to solve eigenvalue problem in subspace diagonalization.When enabling it, you should build SALMON by linking ScaLAPACK and EigenExa libraries.

**yn_diagonalization_red_mem**(character, Default='n')- Available for
`¶llel/yn_scalapack='y'`

or`¶llel/yn_eigenexa='y'`

We use ScaLAPACK/EigenExa libraries by optimized algorithm to reduce memory consumption.

**process_allocation**(character, Default='grid_sequential')- Old infomation: 0dYou can select the process allocation ordering.
`'grid_sequential'`

/ real-space grid major ordering.`'orbital_sequential'`

/ orbital-space major ordering.Suggestion:`&calculation/theory='dft' or 'dft_md'`

/ orbital_sequential`&calculation/theory='tddft*' or '*maxwell_tddft'`

/ grid_sequential

## &system¶

**yn_periodic**(character, Default='n')- Available for all options of
`theory`

.Option of periodic boundary condition.`'y'`

/ periodic systems (solids)`'n'`

/ isolated systems

**spin**(character, Default='unpolarized')- Available for all options of
`theory`

except for`theory='maxwell'`

.Variable for classification of spin-unpolarized (closed shell) systems and spin-polarized (open shell) systems.Options`'unpolarized'`

/ spin-unpolarized systems (default)`'polarized'`

/ spin-polarized systems

**al(3)**(real(8), Default=0d0)- Available for all options of
`theory`

except for`theory='maxwell'`

.Spatial grid box size or lattice constants for cuboid cell (x, y, z). For nonorthogonal cell, see

`al_vec1,al_vec2,al_vec3`

.

**al_vec1(3)/al_vec2(3)/al_vec3(3)**(real(8), Default=0d0)- Available for all options of
`theory`

except for`theory='maxwell'`

.Primitive lattice vectors for nonorthogonal cell.

**nstate**(integer, Default=0)- Available for the DFT/TDDFT based options of
`theory`

.Number of orbitals/bands.

**nstate_spin(2)**(integer, Default=0)- Available for the DFT/TDDFT based options of
`theory`

.Number of orbitals/bands for up/down-spin electrons can be specified for each by

`nstate_spin(1)/nstate_spin(2)`

. This option is incompatible with`nstate`

(?? does it mean nstate specified is ignored if this option is specified ??)

**nelec**(integer, Default=0)- Available for the DFT/TDDFT based options of
`theory`

.Number of valence electrons.

**nelec_spin(2)**(integer, Default=0)- Available for the DFT/TDDFT based options of
`theory`

.Number of up/down-spin electrons can be specified for each by

`nelec_spin(1)/nelec_spin(2)`

. This option is incompatible with`nelec`

(?? does it mean nelec specified is ignored if this option is specified ??)

**temperature**(real(8), Default=-1d0)- Available for DFT-based options of
`theory`

Temperature of electrons. The value must be given by the unit of energy as specified in`&units/unit_system`

.The kelvin unit can be used by the keyword`temperature_k`

(see next).`temperature < 0`

/ the occupation numbers are fixed by`nelec`

(for bandgap system).`temperature = 0`

/ redistribution of the occupation numbers by the step function.`temperature > 0`

/ redistribution of the occupation numbers by the Fermi-Dirac distribution function.

**temperature_k**(real(8), Default=-1d0)[Trial]- Available for DFT-based options of
`theory`

The same as

`temperature`

but in kelvin.

**nelem**(integer, Default=0)- Available for the DFT/TDDFT based options of
`theory`

.Number of used atomic elements in the system.

**natom**(integer, Default=0)- Available for the DFT/TDDFT based options of
`theory`

.Number of atoms in the system.

**file_atom_red_coor**(character, Default='none')[Trial]- Available for the DFT/TDDFT based options of
`theory`

.File name for atomic positions given in reduced coordinates. This option is incompatible with

`&system/file_atom_coor`

,`&atomic_coor`

, and`&atomic_red_coor`

.

**file_atom_coor**(character, Default='none')[Trial]- Available for the DFT/TDDFT based options of
`theory`

.File name for atomic Cartesian coordinates (The unit is specified by

`&units/unit_system`

). This option is incompatible with`&system/file_atom_coor`

,`&atomic_coor`

, and`&atomic_red_coor`

. (XXX why this keyword is not in &atomic_coor ?? XXX)

## &atomic_red_coor¶

Atomic coordinates in reduced coordinates as following format:

Here, the information of atoms is ordered in row.
For example, the first row is for the first atom.
The number of rows must be equal to `&system/natom`

.
The first coloum can be any caracters and does not affect calculations.
The second, third and fourth columns are reduced coordinates for
the first, second and third directions, respectively.
The fifth column is a serial number of the atom spieces, which is defined in `&pseudo`

.
This option is incompatible with
`&system/file_atom_red_coor`

, `&system/file_atom_coor`

, and `&atomic_coor`

.

## &atomic_coor¶

Cartesian atomic coordinates.
The format is the same as &atomic_red_coor.
The unit can be chosen by `&units/unit_length`

.
This option is incompatible with
`&system/file_atom_red_coor`

, `&system/file_atom_coor`

, and `&atomic_red_coor`

.

## &pseudo¶

Input for psudopotentials. Size of array (:) is equal to `&system/nelem`

.

**izatom(:)**(integer, Default=-1)- Available for the DFT/TDDFT based options of
`theory`

.Atomic number.

**file_pseudo(:)**(character, Default='none')- Available for the DFT/TDDFT based options of
`theory`

.File name for pseudopotential.

**lmax_ps(:)**(integer, Default=-1)- Available for the DFT/TDDFT based options of
`theory`

.Maximum angular momentum of pseudopotential projectors. If not given, it is automatically read from the pseudopotential file.

**lloc_ps(:)**(integer, Default=-1)- Available for the DFT/TDDFT based options of
`theory`

.Angular momentum of pseudopotential that will be treated as local.

**yn_psmask(:)**(character, Default='n')[Trial]- Available for the DFT/TDDFT based options of
`theory`

.Fourier filtering for pseudopotentials.Enable(

`'y'`

)/disable(`'n'`

)

**alpha_mask(:)**(real(8), Default=0.8d0)[Trial]- Available for the DFT/TDDFT based options of
`theory`

.Parameter for the Fourier filtering for pseudopotential.

**gamma_mask(:)**(real(8), Default=1.8d0)[Trial]- Available for the DFT/TDDFT based options of
`theory`

.Parameter for the Fourier filtering for pseudopotential.

**eta_mask(:)**(real(8), Default=15.0d0)[Trial]- Available for the DFT/TDDFT based options of
`theory`

.Parameter for the Fourier filtering for pseudopotential.

## &functional¶

**xc**(character, Default='none')- Available for the DFT/TDDFT based options of
`theory`

.Exchange-correlation functionals.At present version, the functional 'PZ', 'PZM' and 'TBmBJ' is available for both 0d/3d calculations, and the functionals 'TPSS' and 'VS98' are available for 3d calculations. (XXX need check XXX)Options`'PZ'`

: Perdew-Zunger LDA :Phys. Rev. B 23, 5048 (1981).`'PZM'`

: Perdew-Zunger LDA with modification to improve sooth connection between high density form and low density one. :J. P. Perdew and Alex Zunger, Phys. Rev. B 23, 5048 (1981).`'TBmBJ'`

: Tran-Blaha meta-GGA exchange with Perdew-Wang correlation. :Fabien Tran and Peter Blaha, Phys. Rev. Lett. 102, 226401 (2008). John P. Perdew and Yue Wang, Phys. Rev. B 45, 13244 (1992).`'TPSS'`

: Tao, Perdew, Staroverov and Scuseria meta-GGA exchange correlation. :J. Tao, J. P. Perdew, V. N. Staroverov, and G. E. Scuseria, Phys. Rev. Lett. 91, 146401 (2003).`'VS98'`

: van Voorhis and Scuseria exchange with Perdew-Wang correlation: T. Van Voorhis and G. E. Scuseria, J. Chem. Phys. 109, 400 (1998).

**cname, xname**(character, Default='none')- Available for
`theory='XXX'`

.XXX

**alibxc, alibx, alibc**(character, Default='none')- Available for the DFT/TDDFT based options of
`theory`

.By specifying

`alibxc`

, the functionals prepared in libxc package are available. They can be set indivisually by specifying`alibx`

and`alibc`

. To use libxc libraries,`--with-libxc`

option must be added in excecuting configure. The available option of the exchange-correlation functionals are listed in the LibXC website. [See http://www.tddft.org/programs/libxc/functionals/]

**cval**(real(8), Default=-1d0)- Available for
`xc='TBmBJ'`

.Mixing parameter in Tran-Blaha meta-GGA exchange potential. If

.`cval`

is set to a minus value, the mixing-parameter computed by the formula in the original paper [Phys. Rev. Lett. 102, 226401 (2008)]. Default is estimated from

## &rgrid¶

**dl(3)**(real(8), Default=0d0)- Available for the DFT/TDDFT based options of
`theory`

.Spacing of real-space grids. (This cannot be used together with

`&rgrid/num_rgrid`

.)

**num_rgrid(3)**(integer, Default=0)- Available for the DFT/TDDFT based options of
`theory`

.Dividing number of real-space grids for each direction. (This cannot be used together with

`&rgrid/dl`

.)

## &kgrid¶

**num_kgrid(3)**(integer, Default=1)- Available for
`yn_periodic='y'`

with the DFT/TDDFT based options of`theory`

.Number of k-points (grid points of k-vector) for each direction discretizing the Brillouin zone.

**file_kw**(character, Default='none')- Available for
`yn_periodic='y'`

with the DFT/TDDFT based options of`theory`

.File name for user specified k-points. This file will be read if`num_kgrid`

is smaller than 1. The k-points are given as following format, for example, :8 #(number of k-points)1 -0.50 -0.50 -0.50 0.1250 #(id, kx, ky, kz, weight)2 -0.50 -0.50 0.00 0.12503 -0.50 0.00 -0.50 0.12504 -0.50 0.00 0.00 0.12505 0.00 -0.50 -0.50 0.12506 0.00 -0.50 0.00 0.12507 0.00 0.00 -0.50 0.12508 0.00 0.00 0.00 0.1250

## &tgrid¶

**nt**(integer, Default=0)- Available for 'dft_md' and TDDFT-based options of
`theory`

.Number of total time steps for real-time propagation.

**dt**(real(8), Default=0d0)- Available for 'dft_md' and TDDFT-based options of
`theory`

.Time step size.

**gram_schmidt_interval**(integer, Default=-1)- Available for TDDFT-based options of
`theory`

.Interval of time step for the Gram-Schmidt orthonormalization of the orbital wavefunctions in the time-evolution calculation. If this is set to zero, it is used at the initial step only.

## &propagation¶

**n_hamil**(integer, Default=4)- Available for TDDFT-based options of
`theory`

.Order of Taylor expansion of a propagation operator.

**propagator**(character, Default=middlepoint')- Available for TDDFT-based options of
`theory`

.Propagator (time-integrator).Options`middlepoint`

/ propagator with the Hamiltoinan at midpoint of two-times.`aetrs`

/ time-reversal symmetry propagator.[M.A.L. Marques, A. Castro, G.F. Bertsch, and A. Rubio, Comput. Phys. Commun., 151 60 (2003)].

**yn_predictor_corrector**(character(1), Default='n')- Available for TDDFT-based options of
`theory`

.Switch of the predictor-corrector method of TDDFT.For meta-GGA functionals (`xc='tbmbj'`

or`'bj_pw'`

), the predictor corrector is automatically used even with`yn_predictor_corrector='n'`

.Options`'y'`

/ enable`'n'`

/ disable

**yn_fix_func**(character(1), Default='n')[currently not available]- Available for 'dft_md' and TDDFT-based options of
`theory`

.Option not to update functional (or Hamiltonian) in time-evolution, i.e., keep ground state Hamiltonian. (currently not available)Options`'y'`

/ enable`'n'`

/ disable

## &scf¶

**method_init_wf**(character, Default='gauss')- Available for 'dft' and 'dft_md' options of
`theory`

.The generation method of the initial wavefunction (orbital) at the begening of the SCF iteration in DFT calculation.Options`gauss`

/ put single gauss function using a random number on each initial orbital`gauss2`

/ put two gauss functions using a random number on each initial orbital`gauss3`

/ put three gauss functions using a random number on each initial orbital`gauss4`

/ put four gauss functions using a random number on each initial orbital`gauss5`

/ put five gauss functions using a random number on each initial orbital`gauss10`

/ put ten gauss functions using a random number on each initial orbital`random`

/ give a random number at each real-space grid point on each initial orbital

**iseed_number_change**(integer, Default=0)- Available for 'dft' and 'dft_md' options of
`theory`

.The seed of the random numbers are changed by adding the given number for generating the initial wavefunctions.

**nscf**(integer, Default=300)- Available for 'dft' and 'dft_md' options of
`theory`

.Number of maximum SCF cycle in DFT calculation.

**method_min**(character, Default='cg')- Available for 'dft' and 'dft_md' options of
`theory`

.Method for SCF iterationOptions`cg`

/ Conjugate-Gradient(CG) method`diis`

/ DIIS method`cg-diis`

/ CG-DIIS method

**ncg**(integer, Default=4)- Available for 'dft' and 'dft_md' options of
`theory`

.Number of interation of Conjugate-Gradient method for each scf-cycle.

**ncg_init**(integer, Default=4)- Available for 'dft' and 'dft_md' options of
`theory`

.Number of interation of Conjugate-Gradient method for the first SCF step.

**method_mixing**(character, Default='broyden')- Available for 'dft' and 'dft_md' options of
`theory`

.Methods for density/potential mixing for scf cycle.Options`simple`

/ Simple mixing method`broyden`

/ modified-Broyden method`pulay`

/ Pulay method

**mixrate**(real(8), Default=0.5d0)- Available for
`method_mixing='simple'`

in 'dft' and 'dft_md' options of`theory`

.Mixing ratio for simple mixing.

**nmemory_mb**(integer, Default=8)- Available for
`method_mixing='broyden'`

in 'dft' and 'dft_md' options of`theory`

.Number of previous densities to be stored in SCF iteration cycle for the modified-Broyden method. This must be less than 21.

**alpha_mb**(real(8), Default=0.75d0)- Available for
`method_mixing='broyden'`

in 'dft' and 'dft_md' options of`theory`

.Parameter of the modified-Broyden method.

**nmemory_p**(integer, Default=4)- Available for
`method_mixing='pulay'`

in 'dft' and 'dft_md' options of`theory`

.Number of previous densities to be stored in SCF iteration cycle for the Pulay method.

**beta_p**(real(8), Default=0.75d0)- Available for
`method_mixing='pulay'`

in 'dft' and 'dft_md' options of`theory`

.Parameter of the mixing rate for the Pulay method.

**yn_auto_mixing**(character, Default='n')- Available for 'dft' and 'dft_md' options of
`theory`

.The option to change the mixing-rate automatically (i.e. automatic adjustments of`mixrate`

/`alpha_mb`

/`beta_p`

)Options`'y'`

/ enable`'n'`

/ disable

**update_mixing_ratio**(real(8), Default=3.0d0)- Available for
`yn_auto_mixing='y'`

in 'dft' and 'dft_md' options of`theory`

.Threshold for the change of the mixing-rate in`yn_auto_mixing='y'`

option. The mixing-rate is reduced to half when the ratio of the density differences between the current and previous iteration steps is larger than`update_mixing_ratio`

.

**yn_subspace_diagonalization**(character, Default='y')- Available for 'dft' and 'dft_md' options of
`theory`

.Option of subspace diagonalization during SCF cycle.Options`'y'`

/ enable`'n'`

/ disable

**convergence**(character, Default='rho_dne')- Available for 'dft' and 'dft_md' options of
`theory`

.Quantity that is used for convergence check in SCF calculation.Options`'rho_dne'`

/ Convergence is checked by sum_ix|rho(ix,iter)-rho(ix,iter-1)|dx/N, where iter is iteration number of SCF calculation and N is`&system/nelec`

, the number of the valence electrons.`'norm_rho'`

/ Convergence is checked by the square of the norm of difference of density, ||rho_iter(ix)-rho_iter-1(ix)||^{2}=sum_ix|rho(ix,iter)-rho(ix,iter-1)|^{2}.`'norm_rho_dng'`

/ Convergence is checked by ||rho_iter(ix)-rho_iter-1(ix)||^{2}/(number of grids). "dng" means "devided by number of grids".`'norm_pot'`

/ Convergence is checked by ||Vlocal_iter(ix)-Vlocal_iter-1(ix)||^{2}, where Vlocal is Vh + Vxc + Vps_local.`'pot_dng'`

/ Convergence is checked by ||Vlocal_iter(ix)-Vlocal_iter-1(ix)||^{2}/(number of grids).

**threshold**(real(8), Default=1d-17 [a.u.] (for`convergence='rho_dne'`

) and -1 (for other options of`convergence`

))- Available for 'dft' and 'dft_md' options of
`theory`

.Threshold for convergence that is specified by`convergence`

keyword.Unit conversions are: 1 a.u.= 45.54 A^{-6}for`convergence='norm_rho'`

and`'norm_rho_dng'`

, 1 a.u.= 33.72x10^{4}A^{-6}eV^{2}for`convergence='norm_pot'`

and`'norm_pot_dng'`

**nscf_init_redistribution**(integer, Default=10)- Available for 'dft' and 'dft_md' options of
`theory`

.The number of initial iterations for redistribution of the occupation number in finite temperature calculation.

**nscf_init_no_diagonal**(integer, Default=10)- Available for
`&scf/yn_subspace_diagonalization='y'`

with 'dft' option of`theory`

.The number of initial iterations for which subspace diagonalization is not done.

**nscf_init_mix_zero**(Integer, Default=-1)- Available for 'dft' option of
`theory`

.The densities is not mixed (i.e. fixed) during the given number of the SCF iteration cycle, that is, wavefunctions are optimized without updating the density.

**conv_gap_mix_zero**(real(8), Default=99999d0)- Available for positive number of
`nscf_init_mix_zero`

with 'dft' option of`theory`

.The condition to quite the fixed density iteration forced by

`step_initial_mix_zero`

option. The density is allowed to start mixing after the band-gap energy exceeds this given gap threshold for consecutive five SCF iteration steps,

## &emfield¶

**trans_longi**(character, Default='tr')- Available for
`yn_periodic='y'`

with 'maxwell' and TDDFT based options of`theory`

.Boundary condition for fields on macro-scale in solid-state calculations.Options`'tr'`

/ Transverse`'lo'`

/ longitudinal

**ae_shape1/ae_shape2**(character, Default='none')- Available for 'maxwell' and TDDFT based options of
`theory`

.Envelope shape of the first/second pulse.Options`'impulse'`

/ Impulsive fields.`'Acos2'`

/ Envelope of cos^{2}for a vector potential.`'Acos3'`

/ Envelope of cos^{3}for a vector potential.`'Acos4'`

/ Envelope of cos^{4}for a vector potential.`'Acos6'`

/ Envelope of cos^{6}for a vector potential.`'Acos8'`

/ Envelope of cos^{8}for a vector potential.`'Ecos2'`

/ Envelope of cos^{2}for a electric field.`'Asin2cos'`

[Trial] / Envelope of sin^{2}with cosine type oscillation for a vector potential.`'Asin2_cw'`

[Trial] / Envelope of sin^{2}at beginning and continuous wave after that for a vector potential (for 'ae_shape1' only).`'input'`

[Trial] / read-in user-defined field is used given by`file_input1`

option (for 'ae_shape1' only).`'none'`

/ no incident field is appliedFor

`yn_periodic='n'`

,`'impulse'`

,`'Acos2'`

, and`'Ecos2'`

can be chosen.

**file_input1**(character, Default='')- Available for
`theory='tddft_pulse'`

with`ae_shape1='input'`

.The input file name for user-defined incident field (vector potential) when

`ae_shape1='input'`

is used. The file must be numerical table (separated by blank) having more than four columns; the first column is time and second to fourth columns are Ax/c, Ay/c, Az/c, repsectively. All the quantities are written in units specified by`unit_system`

, and '#' and '!' are available for a comment line. Besides, the linear interpolation is performed when the time step is differ from the calculation.

**e_impulse**(real(8), Default=1d-2 a.u.)- Available for 'maxwell' and TDDFT based options of
`theory`

.Momentum of impulsive perturbation. This valiable has the dimention of momentum, energy*time/length.

**E_amplitude1/E_amplitude2**(real(8), Default=0d0)- Available for 'maxwell' and TDDFT based options of
`theory`

.Maximum amplitude of electric fields for the first/second pulse.This valiable has the dimension of electric field, energy/(length*charge). This cannot be set with

`&emfield/I_wcm2_1`

(`I_wcm2_2`

) simultaneously.

**I_wcm2_1/I_wcm2_2**(real(8), Default=-1d0)- Available for 'maxwell' and TDDFT based options of
`theory`

.Peak intensity (W/cm^{2}) of the first/second pulse.This valiable cannot be set with

`&emfield/E_amplitude1`

(`E_amplitude2`

) simultaneously.

**tw1/tw2**(real(8), Default=0d0)- Available for 'maxwell' and TDDFT based options of
`theory`

.Duration of the first/second pulse (edge-to-edge time length).

**omega1/omega2**(real(8), Default=0d0)- Available for 'maxwell' and TDDFT based options of
`theory`

.Mean photon energy (average frequency multiplied by the Planck constant) of the first/second pulse.

**epdir_re1(3)/epdir_re2(3)**(real(8), Default=1d0, 0d0, 0d0)- Available for 'maxwell' and TDDFT based options of
`theory`

.Real part of polarization unit vector for the first/second pulse.

**epdir_im1(3)/epdir_im2(3)**(real(8), Default=0d0)- Available for 'maxwell' and TDDFT based options of
`theory`

.Imaginary part of polarization unit vector for the first/second pulse.

**phi_cep1/phi_cep2**(real(8), Default=0d0/0d0)- Available for 'maxwell' and TDDFT based options of
`theory`

.Carrier emvelope phase of the first/second pulse.

**t1_t2**(real(8), Default=0d0)- Available for 'maxwell' and TDDFT based options of
`theory`

.Time-delay between the first and the second pulses.

**t1_start**(real(8), Default=0d0)- Available for 'maxwell' and TDDFT based options of
`theory`

.Time-delay of the first pulse. (this is not available for multiscale option).

**num_dipole_source**(integer, Default=0)- Available for TDDFT based options of
`theory`

.Number of radiation sources for exciting optical near fields as incident sources. Maximum number is

`2`

.

**vec_dipole_source(3,num_dipole_source)**(real(8), Default=0d0)- Available for TDDFT based options of
`theory`

.Dipole vectors of the radiation sources for exciting optical near fields as incident sources.

**cood_dipole_source(3,num_dipole_source)**(real(8), Default=0d0)- Available for TDDFT based options of
`theory`

.Central coordinates of the dipole vectors for exciting optical near fields as incident sources.

**rad_dipole_diele**(real(8), Default=2d0 a.u.)- Available for TDDFT based options of
`theory`

.Radii of dielectric spheres for exciting optical near fields as incident sources.

## &singlescale¶

**method_singlescale**(character, Default='3d')- Available for
`theory='single_scale_maxwell_tddft'`

.Type of single-scale Maxwell-TDDFT method.Options:`'3d'`

/ 3-dimensional FDTD + TDDFT`'1d'`

/ 1-dimensional FDTD (along the z axis) + TDDFT`'1d_fourier'`

/`'1d'`

with 3D Fourier component of the vector potential

**cutoff_G2_emfield**(real(8), Default=-1d0)- Available for
`theory='single_scale_maxwell_tddft'`

.Cutoff energy of Fourier component of the vector potential when method_singlescale='1d_fourier'.

**yn_symmetrized_stencil**(character, Default='n')[Trial]- Available for
`theory='single_scale_maxwell_tddft'`

.Flag for the symmetrized finite differences of the product of the vector potential and the orbital wavefunction (nabla A(r) psi(r)).This option improves hermiticity of the Hamiltonian but makes worse the computational cost.

**yn_put_wall_z_boundary**(character, Default='n')[Trial]- Available for DFT/TDDFT based options of
`theory`

.Option to put potential wall on the boundary plane at z=0 and z=``&system/al(3)``. This is to prevent the electrons from crossing the z-boundary plane. In the single-scale + Maxwell method, the electron density on the z-boundary plane can make the norm conservation (of electrons) less accurate due to the discontinuity of the vectorpotential. The wall is given by the square of cosine function.Options`'y'`

/ put the potential wall`'n'`

/ no potential wall

**wall_height**(real(8), Default=100.0 eV)- Available for
`yn_put_wall_z_boundary='y'`

.The height of the potential wall.

**wall_width**(real(8), Default=5.0 angstrom)- Available for
`yn_put_wall_z_boundary='y'`

.The width of the potential wall defined by the length from the potential peak (z=0 and z=``&system/al(3)``) to the edge.

## &multiscale¶

**fdtddim**(character, Default='1d')[Trial]- Available for
`theory='multi_scale_maxwell_tddft'`

with`yn_periodic='y'`

Dimension of macroscopic scale system (Maxwell(FDTD) calculation) in multi-scale Maxwell-TDDFT method.Options:`'3d'`

/ 3-dimensional FDTD for macroscopic scale (currently not available)`'1d'`

/ 1-dimensional FDTD (along the x axis) for macroscopic scale

**nx_m**(integer, Default=1)- Available for
`theory='multi_scale_maxwell_tddft'`

with`yn_periodic='y'`

Number of macroscopic grid points inside materials for x-direction.

**ny_m/nz_m**(integer, Default=1)[Trial]- Available for
`theory='multi_scale_maxwell_tddft'`

with`yn_periodic='y'`

Number of macroscopic grid points inside materials for (y/z)-direction.

**hx_m**(real(8), Default=0d0)- Available for
`theory='multi_scale_maxwell_tddft'`

with`yn_periodic='y'`

Spacing of macroscopic grid points inside materials for (x)-direction. Unit of length can be chosen by

`&units/unit_length`

. Variable`hx_m`

is deprecated, and will be moved to`&units/dl_em(1)`

**hy_m/hz_m**(real(8), Default=0d0)[Trial]- Available for
`theory='multi_scale_maxwell_tddft'`

with`yn_periodic='y'`

Spacing of macroscopic grid points inside materials for (y/z)-direction. Unit of length can be chosen by

`&units/unit_length`

. Variable`hy_m`

and`hz_m`

are deprecated, and will be moved to`&units/dl_em(2:3)`

**nxvacl_m/nxvacr_m**(integer, Default=1/0)- Available for
`theory='multi_scale_maxwell_tddft'`

with`yn_periodic='y'`

Number of macroscopic grid points for vacumm region.

`nxvacl_m`

and`nxvacr_m`

give the number for positive x-direction in front of material,

## &maxwell¶

**al_em(3)**(real(8), Default=0d0)- Available for
`theory='maxwell'`

.Size of simulation box in electromagnetic analysis. Unit of the length can be chosen by

`&units/unit_system`

.

**dl_em(3)**(real(8), Default=0d0)- Available for
`theory='maxwell'`

and`theory='multi_scale_maxwell_tddft'`

.Spacing of real-space grids in electromagnetic analysis. Unit of length can be chosen by

`&units/unit_system`

.

**dt_em**(real(8), Default=0)- Available for
`theory='maxwell'`

.Time step in electromagnetic analysis. Unit of time can be chosen by

`&units/unit_system`

.

**nt_em**(integer, Default=0)- Available for
`theory='maxwell'`

.Number of total time steps for real-time propagation in electromagnetic analysis.

**boundary_em(3,2)**(character, Default='default')- Available for
`theory='maxwell'`

and`theory='multi_scale_maxwell_tddft'`

.Boundary condition in electromagnetic analysis. The first index(1-3 rows) corresponds to x, y, and z axes. The second index(1-2 columns) corresponds to bottom and top of the axes. If

`&system/yn_periodic='n'`

,`'default'`

,`'abc'`

, and`'pec'`

can be chosen, where`'default'`

automatically chooses`'abc'`

. If`&system/yn_periodic='y'`

,`'default'`

,`'pml'`

, and`'periodic'`

can be chosen, where`'default'`

automatically chooses`'periodic'`

.`'abc'`

is absorbing boundary,`'pec'`

is perfect electric conductor, and`'periodic'`

is periodic boundary.

**shape_file**(character, Default='none')- Available for
`theory='maxwell'`

.Name of shape file in electromagnetic analysis. The shape files can be generated by using SALMON utilities (https://salmon-tddft.jp/utilities.html).

**media_num**(integer, Default=0)- Available for
`theory='maxwell'`

.Number of media in electromagnetic analysis.

**media_type(:)**(character, Default='vacuum')- Available for
`theory='maxwell'`

.Type of media in electromagnetic analysis.

`'vacuum'`

,`'constant media'`

,`'pec'`

, and`'lorentz-drude'`

can be chosen. If`'lorentz-drude'`

is chosen, linear response calculation can be done by`&emfield/ae_shape1 or ae_shape2='impulse'`

.

**epsilon_em(:)**(real(8), Default=1d0)- Available for
`theory='maxwell'`

.Relative permittivity of the media in electromagnetic analysis.

**mu_em(:)**(real(8), Default=1d0)- Available for
`theory='maxwell'`

.Relative permeability of the media in electromagnetic analysis.

**sigma_em(:)**(real(8), Default=0d0)- Available for
`theory='maxwell'`

.Conductivity of the media in electromagnetic analysis.

**pole_num_ld(:)**(integer, Default=1)- Available for
`theory='maxwell'`

.Number of poles of the media for the case of

`type_media='lorentz-drude'`

in electromagnetic analysis.

**omega_p_ld(:)**(real(8), Default=0d0)- Available for
`theory='maxwell'`

.Plasma frequency of the media for the case of

`type_media='lorentz-drude'`

in electromagnetic analysis.

**f_ld(:,:)**(real(8), Default=0d0)- Available for
`theory='maxwell'`

.Oscillator strength of the media for the case of

`type_media='lorentz-drude'`

in electromagnetic analysis. The first index is media id whose maximum value is determined by`media_num`

. The second index is pole id whose maximum value is determined by`pole_num_ld`

.

**gamma_ld(:,:)**(real(8), Default=0d0)- Available for
`theory='maxwell'`

.Collision frequency of the media for the case of

`type_media='lorentz-drude'`

in electromagnetic analysis. The first index is media id whose maximum value is determined by`media_num`

. The second index is pole id whose maximum value is determined by`pole_num_ld`

.

**omega_ld(:,:)**(real(8), Default=0d0)- Available for
`theory='maxwell'`

.Oscillator frequency of the media for the case of

`type_media='lorentz-drude'`

in electromagnetic analysis. The first index is media id whose maximum value is determined by`media_num`

. The second index is pole id whose maximum value is determined by`pole_num_ld`

.

**wave_input**(character, Default='none')- Available for
`theory='maxwell'`

.If

`'source'`

, the incident pulse in electromagnetic analysis is generated by the incident current source.

**ek_dir1(3)/ek_dir2(3)**(real(8), Default=0d0)- Available for
`theory='maxwell'`

.Propagation direction of the first/second pulse.

**source_loc1(3)/source_loc2(3)**(real(8), Default=0d0)- Available for
`theory='maxwell'`

.Location of the incident current source of the first/second pulse. Note that the coordinate system ranges from

`-al_em/2`

to`al_em/2`

for`&system/yn_periodic='n'`

while ranges from`0`

to`al_em`

for`&system/yn_periodic='y'`

.

**obs_num_em**(integer, Default=0)- Available for
`theory='maxwell'`

.Number of observation point in electromagnetic analysis. From the obtained results, figure and animation files can be generated by using SALMON utilities (https://salmon-tddft.jp/utilities.html).

**obs_samp_em**(integer, Default=1)- Available for
`theory='maxwell'`

.Sampling time-step of the observation in electromagnetic analysis.

**obs_loc_em(:,3)**(real(8), Default=0d0)- Available for
`theory='maxwell'`

.Location of the observation point in electromagnetic analysis. Note that the coordinate system ranges from

`-al_em/2`

to`al_em/2`

for`&system/yn_periodic='n'`

while ranges from`0`

to`al_em`

for`&system/yn_periodic='y'`

.

**yn_obs_plane_em(:)**(character, Default='n')- Available for
`theory='maxwell'`

.Enable(

`'y'`

)/disable(`'n'`

). Output of the electrmagnetic fields on the planes (xy, yz, and xz planes) for each observation point. This option must be`'y'`

for generating animation files by using SALMON utilities (https://salmon-tddft.jp/utilities.html).

**yn_obs_plane_integral_em(:)**(character, Default='n')- Available for
`theory='maxwell'`

.Enable(

`'y'`

)/disable(`'n'`

). Output of the spatial integration of electrmagnetic fields on the planes (xy, yz, and xz planes) for each observation point.

**yn_wf_em**(character, Default='y')- Available for
`theory='maxwell'`

.Enable(

`'y'`

)/disable(`'n'`

). Applying a window function for linear response calculation when`&calculation/theory=maxwell`

.

## &analysis¶

**projection_option / out_projection_step**(character/integer, Default='no'/100)[currently not available]- Available for TDDFT based options of
`theory`

.Methods of projection to analyze the excited states (e.g. the number of excited electrons.)Options`'no'`

/ no projection.`'gs'`

/ projection to eigenstates of ground-state Hamiltonian.`'rt'`

/ projection to eigenstates of instantaneous Hamiltonian.This is printed everty`out_projection_step`

step during time-propagation.

**nenergy**(integer, Default=1000)Number of energy grid points for frequency-domain analysis. This parameter is used, for examples,

`theory='tddft_response'`

and`theory='maxwell'`

.

**de**(real(8), Default=0.01d0 eV)Energy grid size for frequency-domain analysis. This parameter is used, for examples,

`theory='tddft_response'`

and`theory='maxwell'`

.

**out_rt_energy_step**(integer, Default=10)- Available for the TDDFT based option of
`theory`

.Total energy is calculated and printed every

`out_rt_energy_step`

time steps.

**yn_out_psi**(character, Default='n')- Available for
`theory='dft'`

.Option for output of wavefunctionsOptions`'y'`

/ enable.`'n'`

/ disable.The format is specified by &analysis/

`format_voxel_data`

.

**yn_out_dos**(character, Default='n')- Available for
`theory='dft'`

.Option for output of density of stateOptions`'y'`

/ enable.`'n'`

/ disable.

**yn_out_pdos**(character, Default='n')- Available for
`theory='dft'`

.Option for output of projected density of stateOptions`'y'`

/ enable.`'n'`

/ disable.

**yn_out_dos_set_fe_origin**(character, Default='n')- Available for
`yn_out_dos='y'`

and`yn_out_pdos='y'`

.Options to set the Fermi energy to zero`'y'`

/ enable`'n'`

/ disable.This option is not used if

`&system/nstate`

is equal to`&system/nelec`

/2.

**out_dos_start / out_dos_end**(real(8), Default=-1d10 / 1d10 eV)- Available for
`yn_out_dos='y'`

and`yn_out_pdos='y'`

.Lower/Upper bound (energy) of the density of state spectra. If this value is lower/higher than a specific value near the lowest/highest energy level, this parameter is re-set to the value.

**out_dos_nenergy**(integer, Default=601)- Available for
`yn_out_dos='y'`

and`yn_out_pdos='y'`

.Number of energy points sampled in the density of state spectra.

**out_dos_function**(character, Default='gaussian')- Available for
`yn_out_dos='y'`

and`yn_out_pdos='y'`

.Choise of smearing method for the density of state spectra.Options:`gaussian`

/ Gaussian function is used.`lorentzian`

/ Lorentzian function is used.

**out_dos_width**(real(8), Default=0.1d0 eV)- Available for
`yn_out_dos='y'`

and`yn_out_pdos='y'`

.Smearing width used in the density of state spectra.

**yn_out_dns**(character, Default='n')- Available for
`theory='dft'`

.Option to print the spatial electron density distribution in the ground state.`'y'`

/ enable`'n'`

/ disable.

**yn_out_dns_rt/out_dns_rt_step**(Character/Integer, Default='n'/50)- Available for
`theory='dft_md','tddft_pulse'`

.Options to print the spatial electron density distribution everty`out_dns_rt_step`

step during time-propagation.`'y'`

/ enable`'n'`

/ disable.

**yn_out_dns_ac_je/out_dns_ac_je_step**(Character/Integer, Default='n'/50)- Available for
`theory='single_scale_maxwell_tddft'`

.Options to print the electron density, vector potential, electronic current, and ionic coordinates every`outdns_dns_ac_je_step`

time steps.`'y'`

/ enable`'n'`

/ disable.The data written in binary format are divided to files corresponding to the space-grid parallelization number.

**yn_out_dns_trans/out_dns_trans_energy**(Character/Real(8), Default='n'/1.55d0eV)[currently not available]- Available for
`theory='tddft_pulse'`

.Option to calculate transition in different density from the ground state at specified frequency omega(given by`out_dns_trans_energy`

) by drho(r,omega)=FT(rho(r,t)-rho_gs(r))/T.`'y'`

/ enable`'n'`

/ disable.(currently not available)

**yn_out_elf**(character, Default='n')- Available for
`theory='dft'`

.Option to print the electron localization function.`'y'`

/ enable`'n'`

/ disable.

**yn_out_elf_rt/out_elf_rt_step**(Character/Integer,Default='n'/50)- Available for
`theory='dft_md', 'tddft_pulse'`

.Option to print the electron localization function during the time-propagation every`out_elf_rt_step`

time steps.`'y'`

/ enable`'n'`

/ disable.

**yn_out_estatic_rt/out_estatic_rt_step**(Character/Integer, Default='n'/50)- Available for
`theory='tddft_pulse'`

.Option to print the static electric field during the time-propagation every`out_estatic_rt_step`

time steps.`'y'`

/ enable`'n'`

/ disable.

**yn_out_rvf_rt/out_rvf_rt_step**(Character/Integer, Default='n'/10)- Available for TDDFT based options and 'dft_md' option of
`theory`

.Option to print the coordinates[A], velocities[au], forces[au] on atoms during time-propagation in`SYSname`

_trj.xyz every`out_rvf_rt_step`

time steps.`'y'`

/ enable`'n'`

/ disable.If

`yn_md='y'`

, the printing option is automatically turned on.

**yn_out_tm**(character, Default='n')[Trial]- Available for
`yn_periodic='y'`

with`theory='dft'`

.Option to calculate and print the transition moments between occupied and virtual orbitals to`SYSname`

_tm.data after the ground state calculation.`'y'`

/ enable`'n'`

/ disable.

**out_ms_step**(integer, Default=100)- Available for
`theory='multi_scale_maxwell_tddft'`

.Option to print some information every`out_ms_step`

time step in the Maxwell + TDDFT multi-scale calculation.

**format_voxel_data**(character, Default='cube')- Available for
`yn_out_psi='y'`

,`yn_out_dns(_rt)='y'`

,`yn_out_dns_ac_je='y'`

,`yn_out_elf(_rt)='y'`

,`yn_out_estatic_rt='y'`

.Option of the file format for three-dimensional volumetric data.`'avs'`

/ AVS format`'cube'`

/ cube format`'vtk'`

/ vtk format

**nsplit_voxel_data**(integer, Default=1)- Available for
`format_voxel_data='avs'`

.Number of separated files for three dimensional data.

**yn_out_perflog**(character(1), Default='y')- Available for all
`theory`

Option to print the performance log of routines and modules.

**format_perflog**(character(6), Default='stdout')- Available for
`yn_out_perflog = 'y'`

The output format of performance log.`'stdout'`

/ standard output unit`'text'`

/ save to text file`'csv'`

/ save to csv format file

## &poisson¶

**layout_multipole**(character, Default=3)- Available for
`yn_periodic='n'`

with DFT and TDDFT based options of`theory`

.A variable to determine how to put multipoles in the Hartree potential calculation.

Options:`1`

/ A single pole is put at the center.`2`

/ Multipoles are put at the center of atoms.`3`

/ Multipoles are put at the center of mass of electrons in prepared cuboids.

**num_multipole_xyz(3)**(integer, Default=0)- Available for
`yn_periodic='n'`

with DFT and TDDFT based options of`theory`

.Number of multipoles. When default is set, number of multipoles is calculated automatically.

**lmax_multipole**(integer, Default=4)[Trial]- Available for
`yn_periodic='n'`

with DFT and TDDFT based options of`theory`

.A maximum angular momentum for multipole expansion in the Hartree-cg calculation.

**threshold_cg**(real(8), Default=1d-15 a.u.(= 1.10d-13 A^3eV^2))- Available for
`yn_periodic='n'`

with DFT and TDDFT based options of`theory`

.A convergence value for the Hartree-cg calculation. The convergence is checked by ||tVh(i)-tVh(i-1)||^2/(number of grids).

## &ewald¶

**newald**(integer, Default=4)- Available for
`yn_periodic='y'`

with DFT/TDDFT based options of`theory`

.Parameter for Ewald method for ion-ion Coulombic interaction. Short-range part of Ewald sum is calculated within`newald`

th nearlist neighbor cells.

**aewald**(real(8), Default=0.5d0)- Available for
`yn_periodic='y'`

with DFT/TDDFT based options of`theory`

.Square of range separation parameter for Ewald method in atomic unit.

**cutoff_r**(real(8), Default=-1d0)- Available for
`yn_periodic='y'`

with DFT/TDDFT based options of`theory`

.Cut-off length in real-space. This is automatically chosen in default (negative number)

**cutoff_r_buff**(real(8), Default=2d0 a.u.)- Available for
`yn_periodic='y'`

with`yn_md='y'`

or`theory='dft_md'`

.Buffer length in radius for book-keeping for real-space interaction.

**cutoff_g**(real(8), Default=-1d0)- Available for
`yn_periodic='y'`

with DFT/TDDFT based options of`theory`

.Cut-off in G-space in the Ewald method. No cut-off in default.

## &opt[Trial]¶

**nopt**(integer, Default=100)- Available for
`yn_opt='y'`

with`theory='dft'`

.The maximum step number of geometry optimization.

**convrg_opt_fmax**(real(8), Default=1d-3 [a.u.])- Available for
`yn_opt='y'`

with`theory='dft'`

.Convergence threshold of geometry optimization in maximum force on atom.

**max_step_len_adjust**(real(8), Default=-1d0)- Available for
`yn_opt='y'`

with`theory='dft'`

.Set maximum optimization step length (if positive number is given)

## &md[Trial]¶

**ensemble**(character, Default='NVE')- Available for
`yn_md='y'`

or`theory='dft_md'`

.Ensemble in MD option:Options:`NVE`

/ NVE ensemble (constant energy and volume system)`NVT`

/ NVT ensemble (constant temperature and volume system)

**thermostat**(character, Default='nose-hoover')- Available for
`yn_md='y'`

or`theory='dft_md'`

.Thermostat in "NVT" option:Options:`nose-hoover`

/ Nose-Hoover thermostat.

**step_velocity_scaling**(integer, Default=-1)- Available for
`yn_md='y'`

or`theory='dft_md'`

.Time step interval for velocity-scaling. Velocity-scaling is applied if this is set to positive.

**step_update_ps**(Integer, Default=10)- Available for
`yn_md='y'`

or`theory='dft_md'`

.Time step interval for updating pseudopotential (Larger number makes calculation time reduce but gets inaccurate).

**temperature0_ion_k**(real(8), Default=298.15d0 [K])- Available for
`yn_md='y'`

or`theory='dft_md'`

.Setting ionic temperature [K] for NVT ensemble, velocity scaling and generating initial velocities.

**yn_set_ini_velocity**(character, Default='n')- Available for
`yn_md='y'`

or`theory='dft_md'`

.Option to generate initial velocities.Options:`y`

/ Generate initial velocity with Maxwell-Bortzman distribution.`n`

/ disable.

**file_ini_velocity**(character, Default='none')[Trial]- Available for
`yn_md='y'`

or`theory='dft_md'`

.File name for reading initial velocities. This is read if the file name is given, then, the priority is higher than use of`set_ini_velocity`

and restart data of velocities. The format is simply vx(iatom) vy(iatom) vz(iatom) in each line. The order of atoms must be the same as the given coordinates in the main input file. In case of using nose-hoover thermostat, a thermostat variable should be put at the last line (all atomic unit).

**thermostat_tau**(real(8), Default=41.34d0 a.u. or 1d0 fs)- Available for
`yn_md='y'`

or`theory='dft_md'`

.Parameter in Nose-Hoover method: controlling time constant for temperature.

**yn_stop_system_momt**(character, Default='n')- Available for
`yn_md='y'`

or`theory='dft_md'`

.Center of mass is fixed every time step.Options:`y`

/ enable.`n`

/ disable.

## &code¶

**yn_want_stencil_hand_vectorization**(character, Default='y')- This option requests hand-vectorized optimization code of stencil in the hamiltonian calculation.SALMON checks the calculation can be used the hand-vectorized code.If failing it, SALMON will uses the typical implementation.

**yn_want_communication_overlapping**(character, Default='n')- Available for
`theory='tddft*' or '*maxwell_tddft'`

This option requests computation/communication overlap algorithm to improve the performance of stencil in the hamiltonian calculation.SALMON checks the calculation can be used the overlap algorithm.If failing it, SALMON will uses the non-overlap algorithm.

**stencil_openmp_mode**(character, Default='auto')- This option selects a OpenMP parallelization mode of stencil in the hamiltonian calculation.
`auto`

/ SALMON decides the parallelization target automatically.`orbital`

/ OpenMP parallelization is applied to orbital (and k-point) loop.`rgrid`

/ OpenMP parallelization is applied to real-space grid loop.

**current_openmp_mode**(character, Default='auto')- This option selects a OpenMP parallelization mode of the current calculation.
`auto`

/ SALMON decides the parallelization target automatically.`orbital`

/ OpenMP parallelization is applied to orbital (and k-point) loop.`rgrid`

/ OpenMP parallelization is applied to real-space grid loop.

**force_openmp_mode**(character, Default='auto')- This option selects a OpenMP parallelization mode of the force calculation.
`auto`

/ SALMON decides the parallelization target automatically.`orbital`

/ OpenMP parallelization is applied to orbital (and k-point) loop.`rgrid`

/ OpenMP parallelization is applied to real-space grid loop.