if label
hash = Hash.new
end
+ # The GTOs (orbital type, contractions and exponents) are stored in gtos[]
+ # and set just before first [MO] is processed.
+ # This is because we do not know whether the orbital type is cartesian or spherical
+ # until we see lines like "[5D]".
+ gtos = []
+ spherical_d = false
+ spherical_f = false
+ spherical_g = false
+ # Number of components for each orbital type
+ ncomp_hash = { 0=>1, 1=>3, -1=>4, 2=>6, -2=>5, 3=>10, -3=>7, 4=>15, -4=>9 }
catch :ignore do
while line = getline.call
if line =~ /^\[Atoms\]/
elsif line =~ /^\[GTO\]/
shell = 0
atom_index = 0
- if label
- gtos = []
- hash[:gto] = []
- end
while line = getline.call
# index, 0?
a = line.split(' ')
break if a.length != 2
+ atom_gtos = [] # [[sym1, [e11, c11, e12, c12, ...], add_exp1], [sym2, [e21, c22, ...], add_exp2], ...]
# loop for shells
while line = getline.call
# type, no_of_primitives, 1.00?
a = line.split(' ')
break if a.length != 3 # Terminated by a blank line
- case a[0]
+ a[0] =~ /^([a-z]+)([0-9]+)?$/
+ symcode = $1
+ add_exp = ($2 == nil ? 0 : $2.to_i)
+ case symcode
when "s"
- sym = 0; n = 1
+ sym = 0
when "p"
- sym = 1; n = 3
+ sym = 1
when "d"
- sym = 2; n = 6 # TODO: handle both spherical and cartesian
+ sym = 2
when "f"
- sym = 3; n = 10
+ sym = 3
when "g"
- sym = 4; n = 15
+ sym = 4
else
raise MolbyError, "Unknown gaussian shell type '#{a[0]}' at line #{@lineno} in MOLDEN file"
end
nprimitives = Integer(a[1])
- if label
- gtoline = [sym, []]
- gtos.push(gtoline)
- end
+ gtoline = [sym, [], add_exp]
+ atom_gtos.push(gtoline)
nprimitives.times { |i|
line = getline.call # exponent, contraction
b = line.split(' ')
- if label
- gtoline[1].push(Float(b[0]), Float(b[1]))
- end
- add_gaussian_primitive_coefficients(Float(b[0]), Float(b[1]), 0.0)
+ gtoline[1].push(Float(b[0]), Float(b[1]))
}
# end of one shell
- if label == nil
- add_gaussian_orbital_shell(atom_index, sym, nprimitives)
- end
shell += 1
- ncomps += n
end
# end of one atom
atom_index += 1
- if label
- hash[:gto].push(gtos)
- end
+ gtos.push(atom_gtos)
+ end
+ if label
+ hash[:gto] = gtos
end
redo # The next line will be the beginning of the next block
+ elsif line =~ /^\[5D\]/ || line =~ /^\[5D7F\]/
+ spherical_d = spherical_f = true
+ elsif line =~ /^\[5D10F\]/
+ spherical_d = true
+ spherical_f = false
+ elsif line =~ /^\[7F\]/
+ spherical_f = true
+ elsif line =~ /^\[9G\]/
+ spherical_g = true
elsif line =~ /^\[MO\]/
+ # Add shell info and primitive coefficients to molecule
+ gtos.each_with_index { | atom_gtos, atom_index|
+ atom_gtos.each { |gtoline|
+ sym = gtoline[0]
+ # Change orbital type if we use spherical functions
+ sym = -2 if sym == 2 && spherical_d
+ sym = -3 if sym == 3 && spherical_f
+ sym = -4 if sym == 4 && spherical_g
+ gtoline[0] = sym
+ coeffs = gtoline[1]
+ nprimitives = coeffs.length / 2
+ add_exp = gtoline[2]
+ ncomps += ncomp_hash[sym]
+ if !label
+ add_gaussian_orbital_shell(atom_index, sym, nprimitives, add_exp)
+ nprimitives.times { |prim|
+ add_gaussian_primitive_coefficients(coeffs[prim * 2], coeffs[prim * 2 + 1], 0.0)
+ }
+ end
+ }
+ }
m = []
idx_alpha = 1 # set_mo_coefficients() accepts 1-based index of MO
idx_beta = 1
end
break if i < ncomps # no MO info was found
end
+ # TODO: reorder D, F, G coefficients for Molby order
next
- end
+ end # end if
end # end while
end # end catch
if errmsg
# Import the JANPA log and related molden files
# Files: inppath.{NAO.molden,CLPO.molden,janpa.log}
+ # If inppath.spherical.molden is available, then clear existing mo info
+ # and load from it (i.e. use the basis set converted by molden2molden)
def sub_load_janpa_log(inppath)
begin
fp = File.open(inppath + ".janpa.log", "rt") rescue fp = nil
if fp == nil
+ hide_progress_panel # Close if it is open
message_box("Cannot open JANPA log file #{inppath + '.janpa.log'}: " + $!.to_s)
return false
end
getline = lambda { lineno += 1; return fp.gets }
h = Hash.new
mfiles = Hash.new
+ h["software"] = "JANPA"
+ nao_num = nil # Set later
+ nao_infos = [] # index=atom_index, value=Hash with key "s", "px", "py" etc.
+ # nao_infos[index][key]: array of [nao_num, occupancy], in the reverse order of appearance
while line = getline.call
- if line =~ /^NAO \#/
+ if line =~ /molden2molden: a conversion tool for MOLDEN/
+ while line = getline.call
+ break if line =~ /^All done!/
+ if line =~ /\.spherical\.molden/
+ # The MOs are converted to spherical basis set
+ # Clear the existing MO and load *.spherical.molden
+ sname = inppath + ".spherical.molden"
+ fps = File.open(sname, "rt") rescue fps = nil
+ if fps != nil
+ print("Importing #{sname}.\n")
+ @lineno = 0
+ type = get_mo_info(:type)
+ alpha = get_mo_info(:alpha)
+ beta = get_mo_info(:beta)
+ clear_basis_set
+ set_mo_info(:type=>type, :alpha=>alpha, :beta=>beta)
+ # mol.@hf_type should be set before calling sub_load_molden
+ @hf_type = type
+ sub_load_molden(fps)
+ fps.close
+ end
+ end
+ end
+ elsif line =~ /^NAO \#/
h["NAO"] = []
while line = getline.call
break if line !~ /^\s*[1-9]/
name = line[5, 21]
occ = Float(line[26, 11])
# like A1*: R1*s(0)
- # atom_number, occupied?, shell_number, orb_sym, angular_number
+ # atom_number, occupied?, group_number, orb_sym, angular_number
name =~ /\s*[A-Z]+([0-9]+)(\*?):\s* R([0-9]+)\*([a-z]+)\(([-0-9]+)\)/
anum = Integer($1)
occupied = $2
- shell_num = Integer($3)
+ group_num = Integer($3)
orb_sym = $4
ang_num = Integer($5)
- h["NAO"].push([num, anum, occupied, shell_num, orb_sym, ang_num, occ])
+ orb_desc = orb_sym
+ if orb_desc == "p"
+ orb_desc += ["z", "x", "y"][ang_num + 1]
+ elsif orb_desc == "d"
+ # TODO: handle d, f, g orbitals
+ end
+ h["NAO"].push([num, anum, occupied, group_num, orb_desc, occ])
+ nao_num = h["NAO"].length
+ ((nao_infos[anum - 1] ||= Hash.new)[orb_desc] ||= []).unshift([nao_num, occ])
+ end
+ # Create labels
+ h["NAO_L"] = []
+ nao_infos.each_with_index { |value, atom_index|
+ aname = self.atoms[atom_index].name
+ value.each { |orb_desc, ar|
+ ar.each_with_index { |v, group_index|
+ if v[1] > 1.9
+ label = "core"
+ elsif v[1] > 0.01
+ label = "val"
+ else
+ label = "ryd"
+ end
+ principle = group_index + 1
+ orb_sym = orb_desc[0]
+ if orb_sym == "p"
+ principle += 1
+ elsif orb_sym == "d"
+ principle += 2
+ elsif orb_sym == "f"
+ principle += 3
+ elsif orb_sym == "g"
+ principle += 4
+ end
+ h["NAO_L"][v[0] - 1] = "#{aname} (#{principle}#{orb_desc}) (#{label})"
+ }
+ }
+ }
+ elsif line =~ /^\s*(C?)LPO\s+D e s c r i p t i o n\s+Occupancy\s+Composition/
+ if $1 == "C"
+ key = "CLPO"
+ else
+ key = "LPO"
end
- elsif line =~ /^\s*CLPO\s+D e s c r i p t i o n\s+Occupancy\s+Composition/
- h["CLPO"] = []
+ h[key] = []
while line = getline.call
break if line =~ /^\s*$/
num = Integer(line[0, 5])
label1 = line[5, 6].strip
desc = line[11, 30].strip
+ occ = line[41, 11].strip
+ comp = line[52, 1000].strip
desc =~ /\s*([-A-Za-z0-9]+)(,\s*(.*$))?/
desc1 = $1
desc2 = ($3 || "")
label1 = "(NB)"
desc2 = $1.strip
end
- # like ["(BD)", "C1-H3", "Io = 0.2237"]
- h["CLPO"][num - 1] = [label1, desc1, desc2]
+ atoms = desc1.scan(/[A-Za-z]+(\d+)/) # "C1-H3" -> [["1"], ["3"]]
+ atoms = atoms.map { |a| Integer(a[0]) } # [1, 3]
+ hybrids_a = comp.scan(/h(\d+)@[A-Za-z]+(\d+)/) # "h8@C1...h13@H3" -> "[["8", "1"], ["13", "3"]]
+ hybrids = []
+ hybrids_a.each { |a|
+ i = atoms.find_index(Integer(a[1]))
+ if i != nil
+ hybrids[i] = Integer(a[0])
+ end
+ } # [8, 13]
+ # like ["(BD)", [1, 3], "Io = 0.2237", occ, [8, 13]]
+ # 1, 3 are the atom indices (1-based)
+ # 8, 13 are the number of hybrid orbitals (1-based)
+ h[key][num - 1] = [label1, atoms, desc2, Float(occ), hybrids]
+ end
+ h[key + "_L"] = []
+ if key == "CLPO"
+ # Also register labels of "LHO"
+ h["LHO_L"] = [""] * nao_num
end
+ nao_num.times { |i|
+ val = h[key][i]
+ if val == nil
+ label = "" # The labels for Rydberg orbitals may be replaced later
+ else
+ aname1 = self.atoms[val[1][0] - 1].name rescue aname1 = ""
+ aname2 = self.atoms[val[1][1] - 1].name rescue aname2 = ""
+ if aname2 == ""
+ label = "#{aname1} #{val[0]}"
+ else
+ label = "#{aname1}(#{aname2}) #{val[0]}"
+ end
+ end
+ h[key + "_L"][i] = label
+ if key == "CLPO" && val != nil && val[0] != "(NB)"
+ hybrids = val[4]
+ kind = (val[0] == "(BD)" ? "(val)" : "(lp)")
+ if aname2 == ""
+ label = "#{aname1} #{kind}"
+ else
+ label = "#{aname1}(#{aname2}) #{kind}"
+ end
+ h["LHO_L"][hybrids[0] - 1] = label
+ if hybrids[1] != nil
+ # aname2 should be non-empty
+ label = "#{aname2}(#{aname1}) #{kind}"
+ h["LHO_L"][hybrids[1] - 1] = label
+ end
+ end
+ }
elsif line =~ /^ -NAO_Molden_File: (\S*)/
mfiles["NAO"] = $1
elsif line =~ /^ -LHO_Molden_File: (\S*)/
h["AO/#{key}"] = LAMatrix.new(res[:mo])
end
fp.close
+ if key == "CLPO" || key == "LPO" || key == "LHO"
+ # Set the label of Rydberg orbitals if possible
+ if h[key + "_L"] != nil
+ a = h["AO/#{key}"]
+ nao_num.times { |i|
+ label = h[key + "_L"][i]
+ if label == ""
+ max_idx = nil
+ max_val = -1.0
+ nao_infos.each_with_index { |inf, atom_index|
+ atomic_contrib = 0.0
+ inf.each { |k, v| # k is "s", "px" etc, v is array of [nao_num, occupancy]
+ # Sum for all naos belonging to this atom
+ v.each { |num_occ|
+ atomic_contrib += a[i, num_occ[0] - 1] ** 2
+ }
+ }
+ if atomic_contrib > max_val
+ max_val = atomic_contrib
+ max_idx = atom_index
+ end
+ }
+ label = self.atoms[max_idx].name + " (ry)"
+ h[key + "_L"][i] = label
+ end
+ }
+ end
+ end
end
}
@nbo = h
+ if @nbo["AO/NAO"] && @nbo["AO/LHO"] && @nbo["AO/PNAO"]
+ # Generate PLHO from PNAO, NAO, LHO
+ # This protocol was suggested by the JANPA author in a private commnunication.
+ begin
+ nao2lho = @nbo["AO/NAO"].inverse * @nbo["AO/LHO"]
+ nao2pnao = @nbo["AO/NAO"].inverse * @nbo["AO/PNAO"]
+ sign = LAMatrix.diagonal((0...nao2pnao.column_size).map { |i| (nao2pnao[i, i] < 0 ? -1 : 1)})
+ @nbo["AO/PLHO"] = @nbo["AO/PNAO"] * sign * nao2lho
+ rescue
+ @nbo["AO/PLHO"] = nil
+ end
+ end
return true
rescue => e
$stderr.write(e.message + "\n")
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