Interface mixer

This simple interface allows arbitrary mixing of the results (energy and gradient) from two independent calculations.

Methods and capabilities

The interface implements a single unnamed method; 'method' keyword not necessary

Input structure

The interface requires following blocks in the input:

Optionally, following blocks can be defined in the input:

Keywords used

Keywords specific for this interface:

Other keywords used by this interface:


The following examples, along with all other files needed to run them, can be found in the directory cuby4/interfaces/mixer/examples

# Mixer example 1

# The mixer interface is used here to get the differnce between two different
# semiempirical calculations of interaction energy in water dimer.

job: interaction
geometry: A24:water_dimer

interface: mixer
# Set the weights to get
# E = E(A) - E(B)
mixer_weight_a: 1.0
mixer_weight_b: -1.0

  interface: mopac # Assuming mopac interface is configured
  charge: 0

calculation_a: # yields E(A)
  method: AM1

calculation_b: # yields E(B)
  method: PM3