Difference between revisions of "Explanations for C2H2 rt response input files"

Revision as of 13:13, 11 June 2017

&unit(Mandatory: none)

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

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

&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: none?)

&parallel
  domain_parallel = 'y'
  nproc_ob = 1
  nproc_domain = 3,4,1
  nproc_domain_s = 3,4,1
/

domain_parallel = 'y' indicates that the spatial grid is divided and parallely executed. nproc_ob = 1 indicates the number of MPI parallelization for orbitals. nproc_domain = 3,4,1 indicates the spatial division for orbitals in x,y,z directions. nproc_domain_s = 3,4,1 indicates the spatial divisions for Hartree potential in x,y,z directions.

&tgrid(Mandatory: dt, Nt)

 &tgrid
  dt=1.25d-3
  Nt=5000

/

dt=1.25d-3 specifies the time step of the time evolution calculations. Nt=5000 specifies the number of time steps in the calculation.

&emfield(Mandatory: none?)

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

This is a sample to calculate polarizability and oscillator distribution from real-time electron dynamics calculations. Specifying ae_shape1 = 'impulse', a weak impulsive force is applied to the isolated matter at t=0 In output files, the polarizability and oscillator strength distribution, which is related to the imaginary part of the polarizability will be included.

&hartree(Mandatory: none)

&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.