Parameters for calculating totalEnergy

Parameters here are for total energy calculations.

calculation.totalEnergy.decomposed

key word

:

calculation.totalEnergy.decomposed

possible values

:

1, true, 0, false

default value

:

false

description

:

If true, the total energy will be decomposed into

several terms and the value of each term is given. If

false, only the total energy is given.

an example

:

calculation.totalEnergy.decomposed = true

calculation.totalEnergy.plot

key word

:

calculation.totalEnergy.plot

possible values

:

true or false

default value

:

false

description

:

If true, a plot will be given after the calculation.

an example

:

calculation.totalEnergy.plot = true