CalculationMode

CalculationMode

Section Calculation Modes
Type integer
Default gs

Decides what kind of calculation is to be performed.

Options:

• gs:
  Calculation of the ground state.
  
• unocc:
  Calculation of unoccupied/virtual KS states. Can also be used for a non-self-consistent calculation of states at arbitrary k-points, if density.obf from gs is provided in the restart/gs directory.
  
• td:
  Time-dependent calculation (experimental for periodic systems).
  
• go:
  Optimization of the geometry.
  
• opt_control:
  Optimal control.
  
• em_resp:
  Calculation of the electromagnetic response: electric polarizabilities and hyperpolarizabilities and magnetic susceptibilities (experimental for periodic systems).
  
• casida:
  Excitations via Casida linear-response TDDFT; for finite systems only.
  
• vdw:
  Calculate van der Waals coefficients.
  
• vib_modes:
  Calculation of the vibrational modes.
  
• one_shot:
  Obsolete. Use gs with MaximumIter = 0 instead.
  
• kdotp:
  Calculation of effective masses by $\vec{k} \cdot \vec{p}$ perturbation theory (experimental).
  
• dummy:
  This calculation mode does nothing. Useful for debugging, testing and benchmarking.
  
• invert_ks:
  Invert the Kohn-Sham equations (experimental).
  
• test:
  
• recipe:
  Prints out a tasty recipe.
  

 call parse_variable(global_namespace, 'CalculationMode', OPTION__CALCULATIONMODE__GS, inp_calc_mode)