====== Class methods for calculation condition ======
===== Charge mixing method =====

  get_charge_mixing(self)
  set_charge_mixing(self, method='Pulay', mixinghistory=10, mixingcoeff=0.1, precondition='No', updatecharge='Yes')


get_charge_mixing  return charge mixing parameters

set_charge_mixing set density mixing method and parameters

==== Parameters ====
^argument^type^notes^
|method |string |'Pulay' for Pulay mixing. only one supported now|
|mixinghistory |integer |number of iterations to mix [1]|
|mixingcoeff |float |Mixing coefficient for Pulay charge mixing [2]|
|precondition |string  |'Yes' or 'No' [3]|
|updatecharge |string  |'Yes' or 'No' [4]|


=== mixinghistory [1] ===
Number of charge residual vectors stored for generating
the Pulay estimate on the self-consistent charge density,
see Sec. 4.2 in Kresse/Furthmuller:
Comp. Mat. Sci. **6** (1996) p34ff.))

=== mixingcoeff [2] ===
 Mixing coefficient for Pulay charge mixing, corresponding
to $A$ in $G^1$ in Sec. 4.2 in Kresse/Furthmuller:
Comp. Mat. Sci. **6** (1996) p34ff

=== precondition [3] ===

  * "Yes" : Kerker preconditiong is used, i.e. $q_0$ is different from zero, see eq. 82 in Kresse/Furthmuller: Comp. Mat. Sci. **6** (1996). The value of $q_0$ is fix to give a damping of 20
of the lowest $q$ vector.
  * "No" : $q_0$ is zero and mixing is linear (default).

=== updatecharge [4] ===

  * "Yes" : Perform charge mixing according to ChargeMixing:Method setting
  * "No" : Freeze charge to initial value. This setting is useful when evaluating the Harris-Foulkes
density functional

===== Convergence =====

  get_convergence(self)
  set_convergence(self, energy=1e-05, density=0.0001, occupation=0.001, maxsteps=None, maxtime=None)

get_convergence return convergence settings for Dacapo

set_convergence set convergence criteria for stopping the dacapo calculator.

==== Parameters ====
^argument^type^notes^
|energy |float  |set total energy change (eV) required for stopping  |
|density  |float  |set density change required for stopping  |
|occupation |float  |set occupation change required for stopping  |
|maxsteps |integer  |specify maximum number of steps to take  |
|maxtime |integer  |specify maximum number of hours to run.  |

Autopilot not supported here.