fp.printf " %d %d\n", charge, mult
end
atoms.each { |ap|
- fp.printf "%-8s %10.6f %10.6f %10.6f\n", ap.element, ap.x, ap.y, ap.z
+ fp.printf "%-8s %16.12f %16.12f %16.12f\n", ap.element, ap.x, ap.y, ap.z
}
+ use_symmetry = Integer(hash["use_symmetry"])
+ move_to_com = Integer(hash["move_to_com"])
+ do_reorient = Integer(hash["do_reorient"])
+ if move_to_com == 0
+ fp.print "nocom\n"
+ end
+ if do_reorient == 0
+ fp.print "noreorient\n"
+ end
+ if use_symmetry == 0
+ fp.print "symmetry c1\n"
+ end
fp.print "units angstrom\n"
fp.print "}\n"
fp.print "set basis #{hash['basis']}\n"
- if hash['scftype'] != "RHF"
- fp.print "set reference #{hash['scftype']}\n"
- end
+ fp.print "set reference #{hash['scftype']}\n"
options = "return_wfn=True"
if hash['dft'] != 0
options += ", dft_functional='#{hash['dfttype']}'"
end
end
- # Execute Psi4 (inferior copy of rungms script)
+ # Execute Psi4
# inpname is the input file
# mol (optional) is the molecule from which the Psi4 input was built.
def Molecule.execute_psi4(inpname, mol = nil)
end
# Does this geometry differ from the last one?
vecs.length.times { |i|
- if (mol.atoms[i].r - vecs[i]).length2 > 1.0e-14
+ if (mol.atoms[i].r - vecs[i]).length2 > 1.0e-20
# Create a new frame and break
mol.create_frame
vecs.length.times { |j|
energy = Float($1)
mol.set_property("energy", energy)
mol.show_text("Frame: #{mol.nframes - 1}\nEnergy: #{energy}")
+ print("Frame: #{mol.nframes - 1} Energy: #{energy}\n")
if line =~ /RHF/
hf_type = "RHF"
elsif line =~ /UHF/
scftype_desc = ["RHF", "ROHF", "UHF"]
# nbo_desc = ["nao", "nbo", "nho", "nlmo", "pnao", "pnbo", "pnho", "pnlmo"]
user_input = Hash.new
- defaults = {"scftype"=>0, "runtype"=>0, "use_internal"=>1, "eliminate_freedom"=>1, "charge"=>"0", "mult"=>"1",
+ defaults = {"scftype"=>0, "runtype"=>0, "move_to_com"=>0, "do_reorient"=>0,
+ "use_symmetry"=>0, "charge"=>"0", "mult"=>"1",
"basis"=>1, "use_secondary_basis"=>0, "secondary_elements"=>"",
"secondary_basis"=>8, "esp"=>0, "ncpus"=>"1"}
psi4_input_direct = nil
set_attr("psi4conda_folder", :value=>fname)
end
layout(4,
- # Line 1
+ # ------
item(:text, :title=>"SCF type"),
item(:popup, :subitems=>scftype_desc, :tag=>"scftype"),
item(:text, :title=>"Run type"),
- item(:popup, :subitems=>runtype_desc, :tag=>"runtype",
- :action=>lambda { |it| set_attr("use_internal", :enabled=>(it[:value] >= 2)) } ),
- # Line 2
- item(:checkbox, :title=>"Use internal coordinates for structure optimization", :tag=>"use_internal"),
+ item(:popup, :subitems=>runtype_desc, :tag=>"runtype"),
+ # ------
+ item(:checkbox, :title=>"Detect symmetry", :tag=>"use_symmetry"),
+ -1, -1, -1,
+ # ------
+ item(:checkbox, :title=>"Move the molecule to the center of mass", :tag=>"move_to_com"),
-1, -1, -1,
- # Line 3
- item(:checkbox, :title=>"Eliminate translation and rotational degrees of freedom", :tag=>"eliminate_freedom"),
+ # ------
+ item(:checkbox, :title=>"Rotate the molecule to the symmetry principle axes", :tag=>"do_reorient"),
-1, -1, -1,
- # Line 4
+ # ------
item(:text, :title=>"Charge"),
item(:textfield, :width=>80, :tag=>"charge"),
item(:text, :title=>"Multiplicity"),
item(:textfield, :width=>80, :tag=>"mult"),
- # Line 5
+ # ------
item(:checkbox, :title=>"Use DFT", :tag=>"dft",
:action=>lambda { |it| set_attr("dfttype", :enabled=>(it[:value] != 0)) } ),
-1,
item(:text, :title=>"DFT type"),
item(:popup, :subitems=>dfttype_desc, :tag=>"dfttype"),
- # Line 6
+ # ------
item(:line),
-1, -1, -1,
- # Line 7
+ # ------
item(:text, :title=>"Basis set"),
item(:popup, :subitems=>bset_desc, :tag=>"basis"),
-1,
-1,
- # Line 8
+ # ------
#item(:button, :title=>"Load Basis Set...", :action=>:load_basis_set_sub),
#-1, -1, -1,
- # Line 9
+ # ------
#item(:checkbox, :title=>"Use secondary basis set", :tag=>"use_secondary_basis",
# :action=>lambda { |it|
# flag = (it[:value] != 0)
# set_attr("secondary_basis", :enabled=>flag)
# }),
#-1, -1, -1,
- # Line 10
+ # ------
#item(:text, :title=>" Elements"),
#item(:textfield, :width=>80, :tag=>"secondary_elements"),
#item(:text, :title=>"Basis set"),
#item(:popup, :subitems=>bset_desc, :tag=>"secondary_basis"),
- # Line 11
+ # ------
item(:line),
-1, -1, -1,
- # Line 12
+ # ------
#item(:checkbox, :title=>"Calculate electrostatic potential (ESP)", :tag=>"esp"),
#-1, -1, -1,
- # Line 13
+ # ------
#item(:line),
#-1, -1, -1,
- # Line 14
+ # ------
#item(:checkbox, :title=>"Include NBO instructions", :tag=>"include_nbo",
# :action=>lambda { |it|
# flag = (it[:value] != 0)
# nbos.each { |nbo| set_attr(nbo, :enabled=>flag) }
# }),
#-1, -1, -1,
- # Line 15
+ # ------
#item(:checkbox, :title=>"NAO", :tag=>"nao"),
#item(:checkbox, :title=>"NBO", :tag=>"nbo"),
#item(:checkbox, :title=>"NHO", :tag=>"nho"),
#item(:checkbox, :title=>"NLMO", :tag=>"nlmo"),
- # Line 16
+ # ------
#item(:checkbox, :title=>"PNAO", :tag=>"pnao"),
#item(:checkbox, :title=>"PNBO", :tag=>"pnbo"),
#item(:checkbox, :title=>"PNHO", :tag=>"pnho"),
#item(:checkbox, :title=>"PNLMO", :tag=>"pnlmo"),
- # Line 17
+ # ------
item(:line),
-1, -1, -1,
- # Line 18
+ # ------
item(:checkbox, :title=>"Execute Psi4 on this machine", :tag=>"execute_local",
:action=>lambda { |it|
flag = (it[:value] != 0)
set_attr("ncpus", :enabled=>flag)
}),
-1, -1, -1,
- # Line 19
+ # ------
item(:text, :title=>" Folder"),
item(:textfield, :width=>300, :tag=>"psi4conda_folder"),
-1, -1,
- # Line 20
+ # ------
-1,
item(:button, :title=>"Select Path...", :tag=>"select_path", :action=>:select_psi4_folder),
-1, -1,
# item(:button, :title=>"Optional Scripts...", :action=>:set_optional_scripts),
- # Line 21
+ # ------
item(:text, :title=>" N of CPUs"),
item(:textfield, :width=>80, :tag=>"ncpus"),
-1, -1,
- # Line 22
+ # ------
item(:line),
-1, -1, -1,
- # Line 23
+ # ------
item(:button, :title=>"Edit Psi4 Input and Go", :action=>lambda { |it|
h = Hash.new
each_item { |it2|
#set_attr("secondary_elements", :enabled=>(values["use_secondary_basis"] == 1))
#set_attr("secondary_basis", :enabled=>(values["use_secondary_basis"] == 1))
set_attr("dfttype", :enabled=>(values["dft"] == 1))
- set_attr("use_internal", :enabled=>((values["runtype"] || 0) >= 2))
set_attr("psi4conda_folder", :enabled=>(values["execute_local"] == 1))
set_attr("ncpus", :enabled=>(values["execute_local"] == 1))
#nbos.each { |nao|
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