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

Revision as of 12:47, 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'`).

- `&parallel`(*Mandatory*: none?) ``` &parallel

 domain_parallel = 'y'
 nproc_ob = 1
 nproc_domain = 1,1,1
 nproc_domain_s = 1,1,1

/ ``` `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 = 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.

- `&tgrid`(*Mandatory*: dt, Nt) ``` &tgrid

 dt=1.25d-3
 Nt=24000

/ ``` `dt=1.25d-3` specifies the time step for the time evolution. For a stable time evolution, there is a certain upper limit for *dt*. If one decreases the grid spacing by a factor *a*, *dt* should be decreased by a factor of *axa*. `Nt` specifies the number of time steps.

- `&emfield`(*Mandatory*: ae_shape1,epdir_re1,{rlaser_int1, amplitude1},omega1,pulse_tw1, phi_cep1) ``` &emfield

 ae_shape1 = 'esin2cos'
 epdir_re1 = 0.d0,0.d0,1.d0
 epdir_re2 = 0.d0,0.d0,0.d0
 rlaser_int1 = 1.d8
 rlaser_int2 = 0.d0
 omega1=9.26d0
 pulse_tw1=30.d0
 phi_cep1=0.75d0

/ ``` `ae_shape1 = 'esin2cos'` specifies the envelope function. Possible options for the pulse shape is *esin2cos*, *asin2cos*. The first letter 'a' or 'e' indicates that the envelope function is prepared for vector potential or electric field, respectively. `epdir_re1 = 0.d0,0.d0,1.d0` and `epdir_im1 = 0.d0,0.d0,0.d0` specify real and imaginary parts of the polarization vector, respectively. `rlaser_int1 = 1.d8` specifies the maximum laser intensity in unit of W/cm^2. `omega=9.26d0` specifies the average frequency of the laser pulse. `pulse_tw1=30.d0` specifies the pulse duration. Note that it is not a FWHM value but a whole period from the start to the end. `phi_cep1=0.75d0` specifies the carrier envelope phase. Parameters for two pulse can be specified, including the time delay between two pulses using a variable `T1_T2`.

- `&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.

- `&group_file`(*Mandatory*: file_IN, file_RT) ``` &group_file file_IN='C2H2.data' file_RT='C2H2-RT.data' file_alpha='C2H2-ALP.data' / ``` `file_IN='C2H2.data'` specifies the filename of the ground state calculation that is required before starting this real time calculation.