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:

• calculation_a - Setup for the first calculation (A)
• calculation_b - Setup for the second calculation (B)

Optionally, following blocks can be defined in the input:

• calculation_common - Setup shared by both calculations

Keywords used

Keywords specific for this interface:

• mixer_weight_a
• mixer_weight_a_expression
• mixer_weight_b
• mixer_weight_b_expression

Other keywords used by this interface:

• charge
• multiplicity

Examples

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

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

calculation_a: # yields E(A)
  method: AM1

calculation_b: # yields E(B)
  method: PM3