MIXED

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

Subsections

• COUPLING
• GENERIC
• LINEAR
• MAPPING
• MIXED_CDFT
• PRINT
• RESTRAINT

Keywords

• GROUP_PARTITION

• MIXING_TYPE

• NGROUPS

Keyword descriptions

GROUP_PARTITION

Type: integer[ ]
Usage: group_partition 2 2 4 2 4

Description: 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.

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MIXING_TYPE

Type: enum
Default: LINEAR_COMBINATION
Usage: MIXING_TYPE LINEAR_COMBINATION

Description: The type of mixing to be employed

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

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NGROUPS

Type: integer
Aliases: NGROUP
Usage: ngroups 4

Description: Gives the wanted number of groups. If not specified the number of groups is set to the number of subforce_eval defined.

Mentions: ⭐Constrained DFT

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