List of all input keywords¶

&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 read

Specified 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 out

Specified 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

&parallel¶

nproc_k/nproc_ob/nproc_rgrid(3) (integer, Default=0)

Old infomation: 0d

Options

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: 0d

Method 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 &parallel/yn_scalapack='y' or &parallel/yn_eigenexa='y'

We use ScaLAPACK/EigenExa libraries by optimized algorithm to reduce memory consumption.
process_allocation (character, Default='grid_sequential')

Old infomation: 0d

You 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:

'Si'  0.00  0.00  0.00  1
'Si'  0.25  0.25  0.25  1
...

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

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.

&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 0.1250

3 -0.50 0.00 -0.50 0.1250

4 -0.50 0.00 0.00 0.1250

5 0.00 -0.50 -0.50 0.1250

6 0.00 -0.50 0.00 0.1250

7 0.00 0.00 -0.50 0.1250

8 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 iteration

Options

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^-6for convergence='norm_rho' and 'norm_rho_dng', 1 a.u.= 33.72x10⁴A^-6eV²for 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 cos²for a vector potential.

'Acos3' / Envelope of cos³for a vector potential.

'Acos4' / Envelope of cos⁴for a vector potential.

'Acos6' / Envelope of cos⁶for a vector potential.

'Acos8' / Envelope of cos⁸for a vector potential.

'Ecos2' / Envelope of cos²for a electric field.

'Asin2cos' [Trial] / Envelope of sin²with cosine type oscillation for a vector potential.

'Asin2_cw' [Trial] / Envelope of sin²at 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 applied

For 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/cm²) 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 wavefunctions

Options

'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 state

Options

'y' / enable.

'n' / disable.
yn_out_pdos (character, Default='n')

Available for theory='dft'.

Option for output of projected density of state

Options

'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.