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# Handle access to Psi ccenergy module
module Psi
class CCEom
# Mixin the InputGenerator
include InputGenerator
include Executor
# Which references does this method support
def self.supports_analytic_gradients
{ "rhf" => false, "rohf" => false, "uhf" => false, "twocon" => false }
end
def self.supports_analytic_second_derivatives
{ "rhf" => false, "rohf" => false, "uhf" => false, "twocon" => false }
end
def initialize(task_obj)
@task = task_obj
# Set the generic command for this class
set_binary_command Psi::Commands::CCEOM
end
end
# Add ccenergy ability to Task
class Task
def eom(*args)
# convert to a hash
args_hash = args[0]
# Call transqt and ccsort unless told not to
if args_hash != nil
if args_hash.has_key?(:cchbar) == false or
(args_hash.has_key?(:cchbar) and args_hash[:cchbar] == true)
cchbar(args_hash)
end
else
cchbar(args_hash)
end
args_hash.delete(:cchbar) unless args_hash == nil
# Create a new scf object
eom_obj = Psi::CCEom.new self
# 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 ccenergy knows
if get_gradients == true and CCEom.supports_analytic_gradients[reference] == 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, user settings should override
input_hash = input_hash.merge(args_hash) unless args_hash == nil
# Run the ccenergy module, sending the input file as keyboard input
puts "eom"
eom_obj.execute(input_hash)
# Check to see if we are supposed to compute analytical gradients, only do if
# 1. It is supported
# 2. The user requested it
# 3. The wavefunction is CCSD
if get_gradients == true and CCEom.supports_analytic_gradients[reference] == true and wavefunction.casecmp("eom_ccsd") == 0
puts "gradient:"
Psi::indent_puts
cclambda(input_hash, :binary => Psi::Commands::CCLAMBDA_EXCITED)
ccdensity(input_hash, :binary => Psi::Commands::CCDENSITY_CALC_XI)
cclambda(input_hash, :binary => Psi::Commands::CCLAMBDA_ZETA)
ccdensity(input_hash, :binary => Psi::Commands::CCDENSITY_USE_ZETA)
oeprop(input_hash)
# Tell transqt to do a back transformation
transqt_input_hash = input_hash
transqt_input_hash[:backtr] = true
transqt(transqt_input_hash)
deriv(input_hash)
Psi::unindent_puts
end
eom_states_energy
end
end
end
# Create some global functions
# User can send additional input parameters to the function
def eom(*args)
# convert to a hash
args_hash = args[0]
Psi::global_task.eom(args_hash)
end
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