1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
|
# Handle access to Psi scf module
module Psi
class CCSort
# Mixin the InputGenerator
include InputGenerator
include Executor
def initialize(task_obj)
@task = task_obj
# Set the generic command for this class
set_binary_command Psi::Commands::CCSORT
end
end
# Add ccsort ability to Task
class Task
def ccsort(*args)
# convert to a hash
args_hash = args[0]
# Create a new scf object
ccsort_obj = Psi::CCSort.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
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 scf module, sending the input file as keyboard input
puts "ccsort"
ccsort_obj.execute(input_hash)
end
end
end
# Create some global functions
# User can send additional input parameters to the function
def ccsort(*args)
# convert to a hash
args_hash = args[0]
Psi::global_task.ccsort(args_hash)
end
|
