This section contains all information to run with a hamiltonian defined by a mixing of force_evals [Edit on GitHub]


Keyword descriptions


Usage: group_partition 2 2 4 2 4

gives the exact number of processors for each group. If not specified processors allocated will be equally distributed for the specified subforce_eval, trying to build a number of groups equal to the number of subforce_eval specified. [Edit on GitHub]



Valid values:

  • LINEAR_COMBINATION Linear combination of force envs (support only 2 force_evals)

  • MINIMUM Use the force env with the minimum energy (support only 2 force_evals)

  • COUPLED Consider the force envs as a two state system with a given coupling matrix element (support only 2 force_evals)

  • RESTRAINT Use the difference between the energy of the force envs as a restraint on the first (support only 2 force_evals)

  • GENMIX Defines a user-driven generica coupling (support for an unlimited number of force_eval)

  • MIXED_CDFT Consider each force env as a CDFT state (supports an unlimited number of force_eval for calculation of CDFT properties, but only two states can be mixed for forces).

Mentions:Constrained DFT

The type of mixing to be employed [Edit on GitHub]

NGROUPS: integer

Aliases: NGROUP

Usage: ngroups 4

Mentions:Constrained DFT

Gives the wanted number of groups. If not specified the number of groups is set to the number of subforce_eval defined. [Edit on GitHub]