View source for インプットファイルの説明（パルス電場のもとでのC2H2分子）

== 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 [[Tutorial-v.1.0.0#&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=4800
 /

<code>dt=1.25d-3</code> specifies the time step of the time evolution calculation.
<code>Nt=4800</code> 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 = 'Ecos2'
   epdir_re1 = 0.d0,0.d0,1.d0
   rlaser_int_wcm2_1 = 1.d8
   omega1=9.28d0
   pulse_tw1=6.d0
   phi_cep1=0.75d0
 /

<code>ae_shape1 = 'Ecos2'</code> indicates that the envelope of the pulsed electric field has a ''cos^2'' shape.

<code>epdir_re1 = 0.d0,0.d0,1.d0</code> specifies the real part of the unit polarization vector of the pulsed electric field.
Using the real polarization vector, it describes a linearly polarized pulse.

<code>laser_int_wcm2_1 = 1.d8</code> specifies the maximum intensity of the applied electric field in unit of W/cm^2.

<code>omega1=9.26d0</code> specifies the average photon energy (frequency multiplied with hbar).

<code>pulse_tw1=6.d0</code> specifies the pulse duration.
Note that it is not the FWHM but a full duration of the cos^2 envelope.

<code>phi_cep1=0.75d0</code> specifies the carrier envelope phase of the pulse.
As noted above, 'phi_cep1' must be 0.75 (or 0.25) if one employs 'Ecos2' pulse shape, since otherwise the time integral of the electric field does not vanish.

See [[Tutorial-v.1.0.0#&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.