Explanations for C2H2 rt pulse input files

&unit

Mandatory: none

&units
  unit_length='Angstrom'
  unit_energy='eV'
  unit_time='fs'
/

This namelist specifies the unit system used in the "input" file. If you do not specify the units for some physical quantities, atomic unit will be used for those quantities.

For isolated systems (specified by iperiodic = 0 in &system), the units of output is basically Angstrom/eV/fs at the present.

&calculation

Mandatory: calc_mode

&calculation
  calc_mode = 'RT'
/

The variable calc_mode should be one of 'GS', 'RT', and 'GS-RT'. Note that the ground state ('GS') and real time ('RT') calculations should be done separately and sequentially for isolated systems (specified by iperiodic = 0 in &system). For periodic systems (specified by iperiodic = 3 in &system), both ground state and real time calculations should be carried out as a single task (calc_mode = 'GS_RT').

&control

Mandatory: none

&control
  sysname = 'C2H2'
/

'C2H2' defined by surname = 'C2H2' will be used in the filenames of output files.

&parallel

Mandatory: nproc_ob, nproc_domain, nproc_domain_s

&parallel
  nproc_ob = 1
  nproc_domain = 1,1,1
  nproc_domain_s = 1,1,1
/

For isolated systems (specified by iperiodic = 0 in &system), these parameters must be set. nproc_ob = 1 indicates the number of MPI parallelization for orbitals. nproc_domain = 1,1,1 indicates the spatial division for orbitals in x,y,z directions. nproc_domain_s = 1,1,1 indicates the spatial divisions for Hartree potential in x,y,z directions.

Followings must be satisfied:

• nproc_ob * nproc_domain(1) * nproc_domain(2)* nproc_domain(3)=total number of processors
• nproc_domain_s(1) * nproc_domain_s(2)* nproc_domain_s(3)=total number of processors
• nproc_domain_s(1) is a multiple of nproc_domain(1)
• nproc_domain_s(2) is a multiple of nproc_domain(2)
• nproc_domain_s(3) is a multiple of nproc_domain(3)

&system

Mandatory: iperiodic, al, nstate, nelem, natom

 &system
  iperiodic = 0
  al = 16d0, 16d0, 16d0
  nstate = 8
  nelec = 10
  nelem = 2
  natom = 4
  file_atom='coo.data'

/

iperiodic = 0 indicates that isolated boundary condition is assumed. al = 16d0, 16d0, 16d0 specifies the lengths of three sides of a rectangular parallelepiped where the grid points are prepared. nstate = 8 indicates the number of Kohn-Sham orbitals to be solved. nelec = 10 indicate the number of valence electrons in the system. nelem = 2 and natom = 4 indicate the number of elements and the number of atoms in the system, respectively. file_atom='coo.dat' indicates that the atomic positions of the molecule is provided by the file coo.dat. The atomic positions may be specified in the &atomic_positions of the input file.

&pseudo

Mandatory: pseudo_file, iZatom

&pseudo
  iZatom(1)=6
  iZatom(2)=1
  pseudo_file(1)='C_rps.dat'
  pseudo_file(2)='H_rps.dat'
  Lmax_ps(1)=1
  Lmax_ps(2)=0
  Lloc_ps(1)=1
  Lloc_ps(2)=0
/

Information on pseudopotentials. iZatom(1) = 6 indicates the atomic number of the element 1. pseudo_file(1) = 'C_rps.dat' indicates the filename of the pseudopotential of element 1. Lmax_ps(1) = 1 and Lloc_ps(1) = 1 indicate the maximum angular momentum of the pseudopotential projector and the angular momentum of the pseudopotential that will be treated as local, respectively.

&tgrid

Mandatory: dt, Nt

 &tgrid
  dt=1.25d-3
  Nt=24000

/

dt=1.25d-3 specifies the time step of the time evolution calculations. Nt=24000 specifies the number of time steps in the calculation.

&emfield

Mandatory: ae_shape1, epdir_re1, {rlaser_int1 or amplitude1}, omega1, pulse_tw1, phi_cep1

&emfield
  ae_shape1 = 'esin2cos'
  epdir_re1 = 0.d0,0.d0,1.d0
  rlaser_int1 = 1.d8
  omega1=9.26d0
  pulse_tw1=30.d0
  phi_cep1=0.75d0
/

ae_shape1 = 'esin2cos' specifies the pulse shape of the electric field, having sin-square envelope. epdir_re1 = 0.d0,0.d0,1.d0 specifies the unit vector of polarization direction. Specifying real part of the polarization vector by 'epdir_re1', linear polarization is assumed. Using both real ('epdir_re1') and imaginary ('epdir_im1') parts of the polarization vector, circularly (and general ellipsoidary) polarized pulses may also be described. laser_int1 = 1.d8 specifies maximum intensity of the applied electric field in unit of W/cm^2. omega1=9.26d0 specifies photon energy (frequency multiplied with hbar). pulse_tw1=30.d0 specifies the pulse duration. Note that it is not FWHM but a full duration of the sin-square envelope. phi_cep1=0.75d0 specifies the carrier envelope phase of the pulse. Note that 'phi_cep' must be 0.75 (or 0.25) if one employs 'esin2cos' pulse shape, since otherwise the time integral of the electric field does not vanish.

It is possible to use two pulses simultaneously to simulate pump-probe experiments, adding information for two pulses. The time delay can be specified using the variable 't1_t2'.

&hartree

Mandatory: num_pole_xyz(1:3) if meo=3 is specified

&hartree
  meo = 3
  num_pole_xyz = 2,2,2
/

meo = 3 specifies the order of multipole expansion of electron density that is used to prepare boundary condition for the Hartree potential. num_pole_xyz(1:3) are numbers of cuboids in which multipoles set for x-, y-, and z-directions.

&atomic_coor

Mandatory: none

&atomic_coor
'C'    0.000000    0.000000    0.599672  1
'H'    0.000000    0.000000    1.662257  2
'C'    0.000000    0.000000   -0.599672  1
'H'    0.000000    0.000000   -1.662257  2
/

List of atomic coordinates. Last column corresponds to kinds of elements.