View source for インプットファイルの説明（C2H2分子の分極率と光吸収）

== required and recommended variables ==

=== &units ===

Mandatory: none

 &units
   unit_system='A_eV_fs'
 /

This namelist specifies the unit system to be used in the input file. 
If you do not specify it, atomic unit will be used.
See [[Input variables#&units]] for detail.

=== &calculation ===

Mandatory: calc_mode

 &calculation
   calc_mode = 'RT'
 /

This indicates that the real time (RT) calculation is carried out in the present job. See [[Input variables#&calculation]] for detail.

=== &control ===

Mandatory: none

 &control
   sysname = 'C2H2'
 /

'C2H2' defined by <code>sysname = 'C2H2'</code> will be used in the filenames of output files.

=== &system ===

Mandatory: iperiodic, al, nstate, nelem, natom

 &system
   iperiodic = 0
   al = 16d0, 16d0, 16d0
   nstate = 5
   nelem = 2
   natom = 4
   nelec = 10
 /

These namelists and their values should be the same as those used in the ground state calculation.
See [[Explanations of input files (ground state of C2H2 molecule)#&system]].

=== &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
 /

These namelists and their values should be the same as those used in the ground state calculation.
See [[Explanations of input files (ground state of C2H2 molecule)#&pseudo]].

=== &tgrid ===

Mandatory: dt, Nt

 &tgrid
   dt=1.25d-3
   nt=5000
 /

<code>dt=1.25d-3</code> specifies the time step of the time evolution calculation.
<code>nt=5000</code> specifies the number of time steps in the calculation.

=== &emfield ===

Mandatory: ae_shape1

 &emfield
   ae_shape1 = 'impulse'
   epdir_re1 = 0.d0,0.d0,1.d0
 /

<code>ae_shape1 = 'impulse'</code> indicates that a weak impulse is applied to all electrons at ''t=0''
<code>epdir_re1(3)</code> specify a unit vector that indicates the direction of the impulse.
See [[Input variables#&emfield]] for details.

=== &atomic_coor ===

Mandatory: atomic_coor or atomic_red_coor (it may be provided as a separate file)

 &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
 /

Cartesian coordinates of atoms. The first column indicates the element. Next three columns specify Cartesian coordinates of the atoms. The number in the last column labels the element.
They must be the same as those in the ground state calculation.