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# Handle access to Psi ccdensity module
module Psi
class CCDensity
# Mixin the InputGenerator
include InputGenerator
include Executor
def initialize(task_obj, binary=nil)
@task = task_obj
# Set the generic command for this class
if binary == nil
set_binary_command Psi::Commands::CCDENSITY
else
set_binary_command binary
end
end
end
# Add ccdensity ability to Task
class Task
def ccdensity(*args)
# convert to a hash
args_hash = args[0]
binary = nil
if args_hash != nil
if args_hash.has_key?(:binary)
binary = args_hash[:binary]
end
end
# Create a new cclambda object
ccdensity_obj = Psi::CCDensity.new(self, binary)
# Form the input hash and generate the input file
input_hash = { }
# Check to see if the function arguments have the reference, if so use it, otherwise use
# global setting
if args_hash == nil or args_hash.has_key?("reference") == false
input_hash["reference"] = reference
end
# If we are doing analytic gradients make sure cchbar knows
if get_gradients == true
input_hash["dertype"] = "first"
else
input_hash["dertype"] = "none"
end
# Check the wavefunction
if args_hash == nil or args_hash.has_key?("wfn") == false
input_hash["wfn"] = wavefunction
end
# Merge what we've done with what the user wants
input_hash = input_hash.merge(args_hash) unless args_hash == nil
# Run the ccenergy module, sending the input file as keyboard input
puts "ccdensity"
ccdensity_obj.execute(input_hash)
end
end
end
# Create some global functions
# User can send additional input parameters to the function
def ccdensity(*args)
# convert to a hash
args_hash = args[0]
Psi::global_task.ccdensity(args_hash)
end
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