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module Psi
class Deriv2
# Mixin the InputGenerator
include InputGenerator
include Executor
def initialize(task_obj)
# Save which task we are created by
set_task task_obj
# Override the psi_module_name
set_psi_module_name "Cints"
# Set the generic command for cints
set_binary_command Psi::Commands::DERIV2
end
end
# Add cints ability to the Task class
class Task
def deriv2(*args)
# convert to a hash
args_hash = args[0]
# Create a new input object
input_obj = Psi::Deriv2.new self
# Form the input hash and generate the input file
input_hash = { "wfn" => wavefunction, "reference" => reference }
input_hash = input_hash.merge(args_hash) unless args_hash == nil
# Run the input module, sending the input file as keyboard input
puts "2nd derivatives"
input_obj.execute(input_hash)
end
end
end
# Create some global functions
# User can send additional input parameters to the function
def deriv2(*args)
args_hash = args[0]
Psi::global_task.deriv(args_hash)
end
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