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Section MIXED

Index of all sections. This section is located at __ROOT__%FORCE_EVAL%MIXED.

This section contains all information to run with a hamiltonian defined by a mixing of force_evals. This section can not be repeated and can not be optional.

Subsections

Section keywords

Keyword descriptions

MIXING_TYPE
MIXING_TYPE LINEAR_COMBINATION
The type of mixing to be employed
This optional keyword expects a keyword. Default value: LINEAR_COMBINATION
valid keywords:
  • 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)
GROUP_PARTITION
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.
This optional keyword expects a list of integers
NGROUPS
ngroups 4
Gives the wanted number of groups. If not specified the number of groups is set to the number of subforce_eval defined.
This optional keyword expects an integer
variants: NGROUP


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