Parameters for calculating totalEnergy

Parameters here are for total energy calculations.


keyword: 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


keyword: calculation.totalEnergy.vdwInteractionQ

possible values: true or false

default value: false

description: If true, van der Waals interaction will be included.

an example:

calculation.totalEnergy.vdwInteractionQ = true


keyword: calculation.totalEnergy.vdwInteractionParameter.method

possible values: ‘Grimme’

default value: ‘Grimme’

description: The parameter vdwInteractionParameter is a structure with many fields. Here the field method gives the method for the van der Waals interaction calculation. For how to set other fields of the structure, please refer to the description of the parameter calculation.vdwForce.

an example:

calculation.totalEnergy.vdwInteractionParameter = []