datacat/cup_flex/pound.flex (1,028 lines of code) (raw):
/* Currently handles Gauss98 test inputs test000.com -- test039.com
*/
import java_cup.runtime.*;
%%
%class Pound
%public
%unicode
%cup
%cupdebug
%ignorecase
%state POUND
%state IGNOREALL
%standalone
%8bit
%{
public static boolean DEBUG = false;
LexerParserBroker pp = new LexerParserBroker();
private String prefix = "file:"
+ System.getProperty("user.dir")
+ System.getProperty("file.separator");
%}
DIGIT = [0-9]
FLOAT = [+|-]?{DIGIT}+"."{DIGIT}*(["D"|"d"|"E"|"e"]([+|-]?){DIGIT}+)?
INT = [+|-]?{DIGIT}+
WORD = [0-9A-Za-z"="".""("")""+""-"_]+
WORDLIST = "(" {WORD} ( ","{WORD}+ )* ")"
%%
/*
=====================================================================
Tokens for lexical analysis of pound-headers
=====================================================================
*/
<YYINITIAL>{
"--link"[0-9]"--" {yybegin(YYINITIAL);
return new Symbol(PoundSym.LINK);
}
"%"{WORD} {yybegin(YYINITIAL);
return new Symbol(PoundSym.PERCENT_SPEC);
}
"# SP," {if (Settings.DEBUG) System.out.println("JFlex:pound:YYINITIAL: Found # SP,..........");
pp.route("route section", yytext(), prefix + "00000471.htm");
yybegin(POUND);
return new Symbol(PoundSym.POUNDLINE);
}
"# " {if (Settings.DEBUG) System.out.println("JFlex:pound:YYINITIAL: Found #..........");
pp.route("route section", yytext(), prefix + "00000414.htm");
yybegin(POUND);
return new Symbol(PoundSym.POUNDLINE);
}
"#N" {if (Settings.DEBUG) System.out.println("JFlex:pound:YYINITIAL: Found #N..........");
pp.route("route section", yytext(), prefix + "00000414.htm");
yybegin(POUND);
return new Symbol(PoundSym.POUNDLINE);
}
"#P" {if (Settings.DEBUG) System.out.println("JFlex:pound:YYINITIAL: Found #P..........");
pp.route("route section", yytext(), prefix + "00000414.htm");
yybegin(POUND);
return new Symbol(PoundSym.POUNDLINE);
}
"#T" {if (Settings.DEBUG) System.out.println("JFlex:pound:YYINITIAL: Found #T..........");
pp.route("route section", yytext(), prefix + "00000414.htm");
yybegin(POUND);
return new Symbol(PoundSym.POUNDLINE);
}
}
<POUND>{
/* ________
obsolete
*/
"Alter" {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.obsolete("obsolete procedure", yytext(), prefix + "00000473.htm");
}
"BD-T" {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.obsolete("obsolete procedure", yytext(), prefix + "00000473.htm");
}
"BeckeHalfandHalf" {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.obsolete("obsolete procedure", yytext(), prefix + "00000473.htm");
}
"Camp-King" {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.obsolete("obsolete procedure", yytext(), prefix + "00000473.htm");
}
"CCSD-T" {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.obsolete("obsolete procedure", yytext(), prefix + "00000473.htm");
}
"CubeDensity" {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.obsolete("obsolete procedure", yytext(), prefix + "00000473.htm");
}
"Cube=Divergence" {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.obsolete("obsolete procedure", yytext(), prefix + "00000473.htm");
}
"GridDensity" {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.obsolete("obsolete procedure", yytext(), prefix + "00000473.htm");
}
"Guess=Restart" {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.obsolete("obsolete procedure", yytext(), prefix + "00000473.htm");
}
"Opt=AddRedundant" {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.obsolete("obsolete procedure", yytext(), prefix + "00000473.htm");
}
"OptCyc=" {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.obsolete("obsolete procedure", yytext(), prefix + "00000473.htm");
}
"PlotDensity" {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.obsolete("obsolete procedure", yytext(), prefix + "00000473.htm");
}
"Prop=Grid" {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.obsolete("obsolete procedure", yytext(), prefix + "00000473.htm");
}
"QCISD-T" {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.obsolete("obsolete procedure", yytext(), prefix + "00000473.htm");
}
"QCID" {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.obsolete("obsolete procedure", yytext(), prefix + "00000473.htm");
}
"QCSCF" {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.obsolete("obsolete procedure", yytext(), prefix + "00000473.htm");
}
"Save" {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.obsolete("obsolete procedure", yytext(), prefix + "00000473.htm");
}
"SCFCon" {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.obsolete("obsolete procedure", yytext(), prefix + "00000473.htm");
}
"SCFCyc" {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.obsolete("obsolete procedure", yytext(), prefix + "00000473.htm");
}
"SCFDM" {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.obsolete("obsolete procedure", yytext(), prefix + "00000473.htm");
}
"SCFQC" {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.obsolete("obsolete procedure", yytext(), prefix + "00000473.htm");
}
"Trajectory" {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.system("trajectory", yytext(), "trajkey.htm");
}
/* _______
methods
*/
"HF" {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.method("hf", "Hartree-Fock", yytext(), prefix + "00000445.htm");
}
"HF"{WORDLIST} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.method("hf", "Hartree-Fock", yytext(), prefix + "00000445.htm");
}
"HF="{WORD} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.method("hf", "Hartree-Fock", yytext(), prefix + "00000445.htm");
}
"HF="{WORDLIST} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.method("hf", "Hartree-Fock", yytext(), prefix + "00000445.htm");
}
"RHF" {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.method("hf", "restricted Hartree-Fock", yytext(), prefix + "00000445.htm");
}
"RHF"{WORDLIST} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.method("hf", "restricted Hartree-Fock", yytext(), prefix + "00000445.htm");
}
"RHF="{WORD} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.method("hf", "restricted Hartree-Fock", yytext(), prefix + "00000445.htm");
}
"RHF="{WORDLIST} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.method("hf", "restricted Hartree-Fock", yytext(), prefix + "00000445.htm");
}
"UHF" {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.method("hf", "unrestricted Hartree-Fock", yytext(), prefix + "00000445.htm");
}
"UHF"{WORDLIST} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.method("hf", "unrestricted Hartree-Fock", yytext(), prefix + "00000445.htm");
}
"UHF="{WORD} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.method("hf", "unrestricted Hartree-Fock", yytext(), prefix + "00000445.htm");
}
"UHF="{WORDLIST} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.method("hf", "unrestricted Hartree-Fock", yytext(), prefix + "00000445.htm");
}
"rohf" {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.method("hf", "spin-restricted open-shell Hartree-Fock", yytext(), prefix + "00000445.htm");
}
"rohf"{WORDLIST} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.method("hf", "spin-restricted open-shell Hartree-Fock", yytext(), prefix + "00000445.htm");
}
"rohf="{WORD} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.method("hf", "spin-restricted open-shell Hartree-Fock", yytext(), prefix + "00000445.htm");
}
"rohf="{WORDLIST} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.method("hf", "spin-restricted open-shell Hartree-Fock", yytext(), prefix + "00000445.htm");
}
"CPHF" {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.method("hf", "coupled Hartree-Fock", yytext(), prefix + "00000429.htm");
}
"CPHF"{WORDLIST} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.method("hf", "coupled Hartree-Fock", yytext(), prefix + "00000429.htm");
}
"CPHF="{WORD} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.method("hf", "coupled Hartree-Fock", yytext(), prefix + "00000429.htm");
}
"CPHF="{WORDLIST} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.method("hf", "coupled Hartree-Fock", yytext(), prefix + "00000429.htm");
}
"BD" {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.method("bd", "Brueckner-Doubles", yytext(), prefix + "00000418.htm");
}
"BD"{WORDLIST} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.method("bd", "Brueckner-Doubles", yytext(), prefix + "00000418.htm");
}
"BD="{WORD} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.method("bd", "Brueckner-Doubles", yytext(), prefix + "00000418.htm");
}
"BD="{WORDLIST} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.method("bd", "Brueckner-Doubles", yytext(), prefix + "00000418.htm");
}
"CBS-"{WORD} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.method("cbs", "complete basis set method", yytext(), prefix + "00000420.htm");
}
"CBSExtrapolate" {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.method("cbs", "complete basis set extrapolation of MP2", yytext(), prefix + "00000421.htm");
}
"COMPLEX" {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.method("complex", "complex molecular orbitals", yytext(), prefix + "00000428.htm");
}
"CCD" {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.method("ccd", "coupled clusters w/ double substitution", yytext(), prefix + "00000422.htm");
}
"CCD"{WORDLIST} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.method("ccd", "coupled clusters w/ double substitution", yytext(), prefix + "00000422.htm");
}
"CCD="{WORD} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.method("ccd", "coupled clusters w/ double substitution", yytext(), prefix + "00000422.htm");
}
"CCD="{WORDLIST} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.method("ccd", "coupled clusters w/ double substitution", yytext(), prefix + "00000422.htm");
}
"CCSD" {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.method("ccd", "coupled clusters w/ single/double substitution", yytext(), prefix + "00000422.htm");
}
"CCSD"{WORDLIST} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.method("ccd", "coupled clusters w/ single/double substitution", yytext(), prefix + "00000422.htm");
}
"CCSD="{WORD} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.method("ccd", "coupled clusters w/ single/double substitution", yytext(), prefix + "00000422.htm");
}
"CCSD="{WORDLIST} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.method("ccd", "coupled clusters w/ single/double substitution", yytext(), prefix + "00000422.htm");
}
/*
DFT Methods Combine R or U for Restricted and Unrestricted with Exchange Functionals from
S (SLATER), XA(XALPHA), B88 (Becke88),B1, B3, PW91(Perdew-Wang91), MPW(ModifiedPW), G96(Gill96), PBE(PerdewBurkeErnzerof), O(OPTX[Handy]), TPSS (Tao etal..) WITH CORRELATION FUNCTIONALS FROM
VWN, VWN5, LYP, PL, P86, PW91, B95, PBE, TPSS, VP86, V5LYP, VSCX, HCTH/[93,407,147] and Hybrids
B3, B98, B1, B971, B972, PBE1, O3LYP, BHandH, BHandHLYP,
*/
[R|U]?["S"|"XA"|"B88"|"B1"|"B3"|"PW91"|"MPW"|"G96"|"PBE"|"O"|"TPSS"]?["VWN"|"VWN5"|"LYP"|"PL"|"P86"|"PW91"|"B95"|"PBE"|"TPSS"|"VP86"|"V5LYP"|"VSCX"|"HCTH93"|"HCTH147"|"HCTH407"] {if(Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.method("DFT", " STANDARD COMBINATION METHOD", yytext(), prefix + "00000422.htm");
}
[R|U]?["B98"|"B971"|"B972"|"PBE1"|"O3LYP"|"BHANDH"|"BHANDHLYP"] {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.method("DFT", "HYBRID COMBINATION METHOD", yytext(), prefix + "00000422.htm");
}
[R|U]?"CI" {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.method("ci", "configuration interaction w/ single & double excitations", yytext(), prefix + "00000423.htm");
}
[R|U]?"CI"{WORDLIST} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.method("ci", "configuration interaction w/ single & double excitations", yytext(), prefix + "00000423.htm");
}
[R|U]?"CI="{WORD} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.method("ci", "configuration interaction w/ single & double excitations", yytext(), prefix + "00000423.htm");
}
[R|U]?"CI="{WORDLIST} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.method("ci", "configuration interaction w/ single & double excitations", yytext(), prefix + "00000423.htm");
}
[R|U]?"CID" {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.method("ci", "configuration interaction w/ double excitations", yytext(), prefix + "00000423.htm");
}
[R|U]?"CID"{WORDLIST} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.method("ci", "configuration interaction w/ double excitations", yytext(), prefix + "00000423.htm");
}
[R|U]?"CID="{WORD} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.method("ci", "configuration interaction w/ double excitations", yytext(), prefix + "00000423.htm");
}
[R|U]?"CID="{WORDLIST} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.method("ci", "configuration interaction w/ double excitations", yytext(), prefix + "00000423.htm");
}
[R|U]?"CIS" {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.method("ci", "configuration interaction w/ single excitations", yytext(), prefix + "00000423.htm");
}
[R|U]?"CIS"{WORDLIST} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.method("ci", "configuration interaction w/ single excitations", yytext(), prefix + "00000423.htm");
}
[R|U]?"CIS="{WORD} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.method("ci", "configuration interaction w/ single excitations", yytext(), prefix + "00000423.htm");
}
[R|U]?"CIS="{WORDLIST} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.method("ci", "configuration interaction w/ single excitations", yytext(), prefix + "00000423.htm");
}
[R|U]?"CISD" {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.method("ci", "configuration interaction w/ single & double excitations", yytext(), prefix + "00000423.htm");
}
[R|U]?"CISD"{WORDLIST} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.method("ci", "configuration interaction w/ single & double excitations", yytext(), prefix + "00000423.htm");
}
[R|U]?"CISD="{WORD} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.method("ci", "configuration interaction w/ single & double excitations", yytext(), prefix + "00000423.htm");
}
[R|U]?"CISD="{WORDLIST} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.method("ci", "configuration interaction w/ single & double excitations", yytext(), prefix + "00000423.htm");
}
[R|U]?"QCISD(T)" {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.method("ci", "quadratic CI w/ single & double excitations & triples", yytext(), prefix + "00000423.htm");
}
[R|U]?"QCISD(T)"{WORDLIST} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.method("ci", "quadratic CI w/ single & double excitations & triples", yytext(), prefix + "00000423.htm");
}
[R|U]?"QCISD(T)="{WORD} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.method("ci", "quadratic CI w/ single & double excitations & triples", yytext(), prefix + "00000423.htm");
}
[R|U]?"QCISD(T)="{WORDLIST} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.method("ci", "quadratic CI w/ single & double excitations & triples", yytext(), prefix + "00000423.htm");
}
[R|U]?"QCISD" {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.method("ci", "quadratic CI w/ single & double excitations", yytext(), prefix + "00000423.htm");
}
[R|U]?"QCISD"{WORDLIST} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.method("ci", "quadratic CI w/ single & double excitations", yytext(), prefix + "00000423.htm");
}
[R|U]?"QCISD="{WORD} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.method("ci", "quadratic CI w/ single & double excitations", yytext(), prefix + "00000423.htm");
}
[R|U]?"QCISD="{WORDLIST} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.method("ci", "quadratic CI w/ single & double excitations", yytext(), prefix + "00000423.htm");
}
"FMM" {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.method("fmm", "fast multipole method", yytext(), prefix + "fmmkey.htm");
}
"force" {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.method("force", "energy gradient on nuclei", yytext(), prefix + "00000436.htm");
}
"FREQ" {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.method("freq", "vibrational frequencies", yytext(), prefix + "00000437.htm");
}
"FREQ"{WORDLIST} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.method("freq", "vibrational frequencies", yytext(), prefix + "00000437.htm");
}
"FREQ="{WORD} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.method("freq", "vibrational frequencies", yytext(), prefix + "00000437.htm");
}
"FREQ="{WORDLIST} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.method("freq", "vibrational frequencies", yytext(), prefix + "00000437.htm");
}
"Guess" {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.method("guess", "initial guess for HF wavefunction", yytext(), prefix + "00000443.htm");
}
"Guess"{WORDLIST} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.method("guess", "initial guess for HF wavefunction", yytext(), prefix + "00000443.htm");
}
"Guess="{WORD} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.method("guess", "initial guess for HF wavefunction", yytext(), prefix + "00000443.htm");
}
"Guess="{WORDLIST} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.method("guess", "initial guess for HF wavefunction", yytext(), prefix + "00000443.htm");
}
"G1" {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.method("g1", "Gaussian-1 method", yytext(), prefix + "00000438.htm");
}
"G1"{WORDLIST} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.method("g1", "Gaussian-1 method", yytext(), prefix + "00000438.htm");
}
"G1="{WORD} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.method("g1", "Gaussian-1 method", yytext(), prefix + "00000438.htm");
}
"G1="{WORDLIST} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.method("g1", "Gaussian-1 method", yytext(), prefix + "00000438.htm");
}
"G2" {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.method("g1", "Gaussian-2 method", yytext(), prefix + "00000438.htm");
}
"G2"{WORDLIST} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.method("g1", "Gaussian-2 method", yytext(), prefix + "00000438.htm");
}
"G2="{WORD} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.method("g1", "Gaussian-2 method", yytext(), prefix + "00000438.htm");
}
"G2="{WORDLIST} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.method("g1", "Gaussian-2 method", yytext(), prefix + "00000438.htm");
}
"G2MP2" {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.method("g1", "Gaussian-2 w/ MP2 corrections to basis extensions", yytext(), prefix + "00000438.htm");
}
"G2MP2"{WORDLIST} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.method("g1", "Gaussian-2 w/ MP2 corrections to basis extensions", yytext(), prefix + "00000438.htm");
}
"G2MP2="{WORD} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.method("g1", "Gaussian-2 w/ MP2 corrections to basis extensions", yytext(), prefix + "00000438.htm");
}
"G2MP2="{WORDLIST} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.method("g1", "Gaussian-2 w/ MP2 corrections to basis extensions", yytext(), prefix + "00000438.htm");
}
"GVB" {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.method("gvb", "general valence bond", yytext(), prefix + "00000444.htm");
}
"GVB"{WORDLIST} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.method("gvb", "general valence bond", yytext(), prefix + "00000444.htm");
}
"GVB="{WORD} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.method("gvb", "general valence bond", yytext(), prefix + "00000444.htm");
}
"GVB="{WORDLIST} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.method("gvb", "general valence bond", yytext(), prefix + "00000444.htm");
}
"INDO" {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.method("indo", "semi-empirical INDO Hamiltonian", yytext(), prefix + "00000446.htm");
}
"INDO"{WORDLIST} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.method("indo", "semi-empirical INDO Hamiltonian", yytext(), prefix + "00000446.htm");
}
"INDO="{WORD} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.method("indo", "semi-empirical INDO Hamiltonian", yytext(), prefix + "00000446.htm");
}
"INDO="{WORDLIST} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.method("indo", "semi-empirical INDO Hamiltonian", yytext(), prefix + "00000446.htm");
}
"Integral" {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.method("integral", "two-electron integrals & derivatives", yytext(), prefix + "00000447.htm");
}
"Integral"{WORDLIST} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.method("integral", "two-electron integrals & derivatives", yytext(), prefix + "00000447.htm");
}
"Integral="{WORD} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.method("integral", "two-electron integrals & derivatives", yytext(), prefix + "00000447.htm");
}
"Integral="{WORDLIST} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.method("integral", "two-electron integrals & derivatives", yytext(), prefix + "00000447.htm");
}
"MINDO3" {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.method("mindo3", "semi-empirical MINDO3 Hamiltonian", yytext(), prefix + "00000454.htm");
}
"MINDO3"{WORDLIST} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.method("mindo3", "semi-empirical MINDO3 Hamiltonian", yytext(), prefix + "00000454.htm");
}
"MINDO3="{WORD} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.method("mindo3", "semi-empirical MINDO3 Hamiltonian", yytext(), prefix + "00000454.htm");
}
"MINDO3="{WORDLIST} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.method("mindo3", "semi-empirical MINDO3 Hamiltonian", yytext(), prefix + "00000454.htm");
}
"MNDO" {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.method("mndo", "semi-empirical MNDO Hamiltonian", yytext(), prefix + "00000455.htm");
}
"MNDO"{WORDLIST} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.method("mndo", "semi-empirical MNDO Hamiltonian", yytext(), prefix + "00000455.htm");
}
"MNDO="{WORD} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.method("mndo", "semi-empirical MNDO Hamiltonian", yytext(), prefix + "00000455.htm");
}
"MNDO="{WORDLIST} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.method("mndo", "semi-empirical MNDO Hamiltonian", yytext(), prefix + "00000455.htm");
}
[R|U]?"MP5" {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.method("mp", "HF with Moeller-Plesset correlation energy w/ substitutions", yytext(), prefix + "00000456.htm");
}
[R|U]?"MP5"{WORDLIST} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.method("mp", "HF with Moeller-Plesset correlation energy w/ substitutions", yytext(), prefix + "00000456.htm");
}
[R|U]?"MP5="{WORD} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.method("mp", "HF with Moeller-Plesset correlation energy w/ substitutions", yytext(), prefix + "00000456.htm");
}
[R|U]?"MP5="{WORDLIST} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.method("mp", "HF with Moeller-Plesset correlation energy w/ substitutions", yytext(), prefix + "00000456.htm");
}
[R|U]?"MP4(SD)" {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.method("mp", "HF with Moeller-Plesset correlation energy w/ substitutions", yytext(), prefix + "00000456.htm");
}
[R|U]?"MP4(SD)"{WORDLIST} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.method("mp", "HF with Moeller-Plesset correlation energy w/ substitutions", yytext(), prefix + "00000456.htm");
}
[R|U]?"MP4(SD)="{WORD} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.method("mp", "HF with Moeller-Plesset correlation energy w/ substitutions", yytext(), prefix + "00000456.htm");
}
[R|U]?"MP4(SD)="{WORDLIST} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.method("mp", "HF with Moeller-Plesset correlation energy w/ substitutions", yytext(), prefix + "00000456.htm");
}
[R|U]?"MP4(DQ)" {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.method("mp", "HF with Moeller-Plesset correlation energy w/ substitutions", yytext(), prefix + "00000456.htm");
}
[R|U]?"MP4(DQ)"{WORDLIST} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.method("mp", "HF with Moeller-Plesset correlation energy w/ substitutions", yytext(), prefix + "00000456.htm");
}
[R|U]?"MP4(DQ)="{WORD} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.method("mp", "HF with Moeller-Plesset correlation energy w/ substitutions", yytext(), prefix + "00000456.htm");
}
[R|U]?"MP4(DQ)="{WORDLIST} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.method("mp", "HF with Moeller-Plesset correlation energy w/ substitutions", yytext(), prefix + "00000456.htm");
}
[R|U]?"MP4(SDQ)" {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.method("mp", "HF with Moeller-Plesset correlation energy w/ substitutions", yytext(), prefix + "00000456.htm");
}
[R|U]?"MP4(SDQ)"{WORDLIST} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.method("mp", "HF with Moeller-Plesset correlation energy w/ substitutions", yytext(), prefix + "00000456.htm");
}
[R|U]?"MP4(SDQ)="{WORD} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.method("mp", "HF with Moeller-Plesset correlation energy w/ substitutions", yytext(), prefix + "00000456.htm");
}
[R|U]?"MP4(SDQ)="{WORDLIST} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.method("mp", "HF with Moeller-Plesset correlation energy w/ substitutions", yytext(), prefix + "00000456.htm");
}
[R|U]?"MP4(SDTQ)" {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.method("mp", "HF with Moeller-Plesset correlation energy w/ substitutions", yytext(), prefix + "00000456.htm");
}
[R|U]?"MP4(SDTQ)"{WORDLIST} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.method("mp", "HF with Moeller-Plesset correlation energy w/ substitutions", yytext(), prefix + "00000456.htm");
}
[R|U]?"MP4(SDTQ)="{WORD} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.method("mp", "HF with Moeller-Plesset correlation energy w/ substitutions", yytext(), prefix + "00000456.htm");
}
[R|U]?"MP4(SDTQ)="{WORDLIST} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.method("mp", "HF with Moeller-Plesset correlation energy w/ substitutions", yytext(), prefix + "00000456.htm");
}
[R|U]?"MP4SDTQ" {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.method("mp", "HF with Moeller-Plesset correlation energy w/ substitutions", yytext(), prefix + "00000456.htm");
}
[R|U]?"MP4SDTQ"{WORDLIST} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.method("mp", "HF with Moeller-Plesset correlation energy w/ substitutions", yytext(), prefix + "00000456.htm");
}
[R|U]?"MP4SDTQ="{WORD} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.method("mp", "HF with Moeller-Plesset correlation energy w/ substitutions", yytext(), prefix + "00000456.htm");
}
[R|U]?"MP4SDTQ="{WORDLIST} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.method("mp", "HF with Moeller-Plesset correlation energy w/ substitutions", yytext(), prefix + "00000456.htm");
}
[R|U]?"MP"{INT} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.method("mp", "HF with Moeller-Plesset correlation energy correction", yytext(), prefix + "00000456.htm");
}
[R|U]?"MP"{INT}{WORDLIST} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.method("mp", "HF with Moeller-Plesset correlation energy correction", yytext(), prefix + "00000456.htm");
}
[R|U]?"MP"{INT}"="{WORD} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.method("mp", "HF with Moeller-Plesset correlation energy correction", yytext(), prefix + "00000456.htm");
}
[R|U]?"MP"{INT}"="{WORDLIST} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.method("mp", "HF with Moeller-Plesset correlation energy correction", yytext(), prefix + "00000456.htm");
}
[R|U]?"OVGF" {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.method("ovgf", "outer-valence Green function", yytext(), prefix + "00000462.htm");
}
[R|U]?"OVGF"{WORDLIST} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.method("ovgf", "outer-valence Green function", yytext(), prefix + "00000462.htm");
}
[R|U]?"OVGF="{WORD} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.method("ovgf", "outer-valence Green function", yytext(), prefix + "00000462.htm");
}
[R|U]?"OVGF="{WORDLIST} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.method("ovgf", "outer-valence Green function", yytext(), prefix + "00000462.htm");
}
"PM3" {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.method("pm3", "semi-empirical PM3 Hamiltonian", yytext(), prefix + "00000463.htm");
}
"PM3MM" {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.method("pm3", "semi-empirical PM3 Hamiltonian w/ molecular mechanics", yytext(), prefix + "00000463.htm");
}
"pop" {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.method("pop", "molecular orbital & populations analysis", yytext(), prefix + "00000465.htm");
}
"pop"{WORDLIST} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.method("pop", "molecular orbital & populations analysis", yytext(), prefix + "00000465.htm");
}
"pop="{WORD} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.method("pop", "molecular orbital & populations analysis", yytext(), prefix + "00000465.htm");
}
"pop="{WORDLIST} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.method("pop", "molecular orbital & populations analysis", yytext(), prefix + "00000465.htm");
}
"popu" {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.method("pop", "molecular orbital & populations analysis", yytext(), prefix + "00000465.htm");
}
"popu"{WORDLIST} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.method("pop", "molecular orbital & populations analysis", yytext(), prefix + "00000465.htm");
}
"popu="{WORD} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.method("pop", "molecular orbital & populations analysis", yytext(), prefix + "00000465.htm");
}
"popu="{WORDLIST} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.method("pop", "molecular orbital & populations analysis", yytext(), prefix + "00000465.htm");
}
"Scan" {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.method("scan", "potential energy surface scan", yytext(), prefix + "00000472.htm.htm");
}
"Sparse" {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.method("sparse", "sparse matrix storage", yytext(), prefix + "sparsek.htm");
}
"STABLE" {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.method("stable", "test stability of Hartree-Fock or density functional", yytext(), prefix + "00000475.htm");
}
"STABLE"{WORDLIST} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.method("stable", "test stability of Hartree-Fock or density functional", yytext(), prefix + "00000475.htm");
}
"STABLE="{WORD} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.method("stable", "test stability of Hartree-Fock or density functional", yytext(), prefix + "00000475.htm");
}
"STABLE="{WORDLIST} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.method("stable", "test stability of Hartree-Fock or density functional", yytext(), prefix + "00000475.htm");
}
"Symm" {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.method("symm", "use molecular symmetry", yytext(), prefix + "00000476.htm");
}
"TD" {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.method("rpa", "time-dependent excited-state with random-phase approx.", yytext(), prefix + "rpak.htm");
}
"TestMO" {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.method("testmo", "test molecular orbital coefficients", yytext(), prefix + "00000477.htm");
}
"Transformation" {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.method("trans", "algorithm for integral transformations", yytext(), prefix + "00000480.htm");
}
"Transformation"{WORDLIST} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.method("trans", "algorithm for integral transformations", yytext(), prefix + "00000480.htm");
}
"Transformation="{WORD} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.method("trans", "algorithm for integral transformations", yytext(), prefix + "00000480.htm");
}
"Transformation="{WORDLIST} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.method("trans", "algorithm for integral transformations", yytext(), prefix + "00000480.htm");
}
"Zindo" {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.method("zindo", "excited-state w/ ZINDO-1", yytext(), prefix + "zindok.htm");
}
"Zindo"{WORDLIST} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.method("zindo", "excited-state w/ ZINDO-1", yytext(), prefix + "zindok.htm");
}
"Zindo="{WORD} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.method("zindo", "excited-state w/ ZINDO-1", yytext(), prefix + "zindok.htm");
}
"Zindo="{WORDLIST} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.method("zindo", "excited-state w/ ZINDO-1", yytext(), prefix + "zindok.htm");
}
"AM1" {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.method("am1", "semi-empirical AM1 Hamiltonian", yytext(), prefix + "00000416.htm");
}
"Amber" {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.method("mm", "molecular mechanics w/ Amber force field", yytext(), prefix + "mmmk.htm");
}
"DREIDING" {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.method("mm", "molecular mechanics w/ DREIDING force field", yytext(), prefix + "mmmk.htm");
}
"UFF" {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.method("mm", "molecular mechanics w/ UFF force field", yytext(), prefix + "mmmk.htm");
}
"/" {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
}
"//" {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
}
"RPA" {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.method("rpa", "time-dependent excited-state with random-phase approx.", yytext(), prefix + "rpak.htm");
}
"RPA"{WORDLIST} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.method("rpa", "time-dependent excited-state with random-phase approx.", yytext(), prefix + "rpak.htm");
}
"RPA="{WORD} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.method("rpa", "time-dependent excited-state with random-phase approx.", yytext(), prefix + "rpak.htm");
}
"RPA="{WORDLIST} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.method("rpa", "time-dependent excited-state with random-phase approx.", yytext(), prefix + "rpak.htm");
}
/* _____
basis
*/
"ChkBasis" {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.basis("read basis set from checkpoint file", yytext(), prefix + "00000425.htm");
}
"ExtraBasis" {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.basis("add additional basis functions", yytext(), prefix + "00000433.htm");
}
"gen" {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.basis("user-specified basis set", yytext(), prefix + "00000439.htm");
}
"Massage" {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.basis("modify molecule specification after generation", yytext(), prefix + "00000452.htm");
}
{INT}"-"{INT}"G"["*"]?["*"]? {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.basis("internally stored Gaussian 98 basis set", yytext(), prefix + "00000485.htm");
}
"cc-pV"[DTQ56]"Z" {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.basis("Dunning's correlation consistent basis sets", yytext(), prefix + "00000485.htm");
}
"CEP-"{INT}"G"["*"]?["*"]? {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.basis("Stephens/Basch/Krauss ECP basis", yytext(), prefix + "00000485.htm");
}
"D95"[V]? {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.basis("Dunning/Huzinaga double zeta basis", yytext(), prefix + "00000485.htm");
}
"Dcc-pV"[DTQ56]"Z" {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.basis("Dunning's correlation consistent basis sets", yytext(), prefix + "00000485.htm");
}
"EPR" {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.basis("basis sets of Barone for hyperfine coupling constants", yytext(), prefix + "00000485.htm");
}
"LanL2MB" {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.basis("Los Alamos ECP plus MBS on Na-Bi", yytext(), prefix + "00000485.htm");
}
"LanL2DZ" {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.basis("Los Alamos ECP plus DZ on Na-Bi", yytext(), prefix + "00000485.htm");
}
"LP-"{INT}"G"["*"]?["*"]? {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.basis("LP-*G basis", yytext(), prefix + "00000485.htm");
}
"MidiX" {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.basis("Midi! basis of Truhlar, et al.", yytext(), prefix + "00000485.htm");
}
"STO-"{INT}"G"["*"]?["*"]? {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.basis("internally stored Gaussian 98 basis set", yytext(), prefix + "00000485.htm");
}
"SDD:D95"[V]? {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.basis("Stuttgart/Dresden ECP basis", yytext(), prefix + "00000485.htm");
}
"SEC" {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.basis("Goddard/Smedley ECP basis", yytext(), prefix + "00000485.htm");
}
"SHC" {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.basis("Goddard/Smedley ECP basis", yytext(), prefix + "00000485.htm");
}
"SV"[P]? {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.basis("basis of Ahlrichs, et al.", yytext(), prefix + "00000485.htm");
}
"TZV" {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.basis("basis of Ahlrichs, et al.", yytext(), prefix + "00000485.htm");
}
/* ___
SCF
*/
"scf" {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.scf("self-consistent field procedure", yytext(), prefix + "00000473.htm");
}
"scf"{WORDLIST} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.scf("self-consistent field procedure", yytext(), prefix + "00000473.htm");
}
"scf="{WORD} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.scf("self-consistent field procedure", yytext(), prefix + "00000473.htm");
}
"scf="{WORDLIST} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.scf("self-consistent field procedure", yytext(), prefix + "00000473.htm");
}
"CASSCF" {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.scf("casscf", yytext(), prefix + "00000419.htm");
}
"CASSCF"{WORDLIST} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.scf("casscf", yytext(), prefix + "00000419.htm");
}
"CASSCF="{WORD} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.scf("casscf", yytext(), prefix + "00000419.htm");
}
"CASSCF="{WORDLIST} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.scf("casscf", yytext(), prefix + "00000419.htm");
}
/* ___________________
material properties
*/
"AIM" {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.material("molecular properties by theory of atoms in molecules", yytext(), prefix + "00000415.htm");
}
"AIM"{WORDLIST} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.material("molecular properties by theory of atoms in molecules", yytext(), prefix + "00000415.htm");
}
"AIM="{WORD} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.material("molecular properties by theory of atoms in molecules", yytext(), prefix + "00000415.htm");
}
"AIM="{WORDLIST} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.material("molecular properties by theory of atoms in molecules", yytext(), prefix + "00000415.htm");
}
"Charge" {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.material("background charge distribution", yytext(), prefix + "00000424.htm");
}
"Charge"{WORDLIST} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.material("background charge distribution", yytext(), prefix + "00000424.htm");
}
"Charge="{WORD} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.material("background charge distribution", yytext(), prefix + "00000424.htm");
}
"Charge="{WORDLIST} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.material("background charge distribution", yytext(), prefix + "00000424.htm");
}
"DFT" {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.material("density functional theory model", yytext(), prefix + "00000432.htm");
}
"DFT"{WORDLIST} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.material("density functional theory model", yytext(), prefix + "00000432.htm");
}
"DFT="{WORD} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.material("density functional theory model", yytext(), prefix + "00000432.htm");
}
"DFT="{WORDLIST} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.material("density functional theory model", yytext(), prefix + "00000432.htm");
}
"Field" {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.material("electric multipole or Fermi contact fields", yytext(), prefix + "00000434.htm");
}
"Field"{WORDLIST} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.material("electric multipole or Fermi contact fields", yytext(), prefix + "00000434.htm");
}
"Field="{WORD} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.material("electric multipole or Fermi contact fields", yytext(), prefix + "00000434.htm");
}
"Field="{WORDLIST} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.material("electric multipole or Fermi contact fields", yytext(), prefix + "00000434.htm");
}
"IRC" {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.material("follow reaction path", yytext(), prefix + "00000449.htm");
}
"IRC"{WORDLIST} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.material("follow reaction path", yytext(), prefix + "00000449.htm");
}
"IRC="{WORD} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.material("follow reaction path", yytext(), prefix + "00000449.htm");
}
"IRC="{WORDLIST} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.material("follow reaction path", yytext(), prefix + "00000449.htm");
}
"IRCMax" {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.material("IRCMax calculation of Petersson, et al.", yytext(), prefix + "ircmax.htm");
}
"LSDA" {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.material("Local Spin Density Approximation", yytext(), prefix + "00000450.htm");
}
"NMR" {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.material("NMR shielding tensors and magnetic susceptibilities by Hartree-Fock", yytext(), prefix + "00000458.htm");
}
"polar" {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.material("dipole electric field polarizabilities", yytext(), prefix + "00000464.htm");
}
"polar"{WORDLIST} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.material("dipole electric field polarizabilities", yytext(), prefix + "00000464.htm");
}
"polar="{WORD} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.material("dipole electric field polarizabilities", yytext(), prefix + "00000464.htm");
}
"polar="{WORDLIST} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.material("dipole electric field polarizabilities", yytext(), prefix + "00000464.htm");
}
"Prop" {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.material("electrostatic properties", yytext(), prefix + "00000466.htm");
}
"Pseudo" {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.material("substitute model potential for core electrons", yytext(), prefix + "00000467.htm");
}
"SCRF" {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.material("Onsager model for presence of solvent", yytext(), prefix + "00000474.htm");
}
"SCRF"{WORDLIST} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.material("calculate presence of solvent", yytext(), prefix + "00000474.htm");
}
"SCRF"={WORD} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.material("calculate presence of solvent", yytext(), prefix + "00000474.htm");
}
"SCRF"={WORDLIST} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.material("calculate presence of solvent", yytext(), prefix + "00000474.htm");
}
"Volume" {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.material("molecular volume", yytext(), prefix + "00000482.htm");
}
/* _____________________
geometry optimization
*/
"OPT" {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.geometry("geometry optimization", yytext(), "00000460.htm");
}
"OPT"{WORDLIST} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.geometry("geometry optimization", yytext(), "00000460.htm");
}
"OPT="{WORD} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.geometry("geometry optimization", yytext(), "00000460.htm");
}
"OPT="{WORDLIST} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.geometry("geometry optimization", yytext(), "00000460.htm");
}
/* _______
density
*/
"Cube" {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.density("evaluate density over a 3D grid (cube) of points", yytext(), prefix + "00000430.htm");
}
"Cube"{WORDLIST} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.density("evaluate density over a 3D grid of points", yytext(), prefix + "00000430.htm");
}
"Cube="{WORD} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.density("evaluate density over a 3D grid of points", yytext(), prefix + "00000430.htm");
}
"Cube="{WORDLIST} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.density("evaluate density over a 3D grid of points", yytext(), prefix + "00000430.htm");
}
"density" {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.density("generalized densities based on the Z-Vector", yytext(), prefix + "00000431.htm");
}
"density"{WORDLIST} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.density("generalized densities based on the Z-Vector", yytext(), prefix + "00000431.htm");
}
"density="{WORD} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.density("generalized densities based on the Z-Vector", yytext(), prefix + "00000431.htm");
}
"density="{WORDLIST} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.density("generalized densities based on the Z-Vector", yytext(), prefix + "00000431.htm");
}
/* ______
system
*/
"archive" {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.system("place results from calculation into site archive", yytext(), prefix + "00000417.htm");
}
"FormCheck" {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.system("write formatted version of checkpoint file", yytext(), prefix + "00000435.htm");
}
"FChk" {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.system("write formatted version of checkpoint file", yytext(), prefix + "00000435.htm");
}
"FCheck" {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.system("write formatted version of checkpoint file", yytext(), prefix + "00000435.htm");
}
"GFInput" {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.system("format current basis set for general basis set input", yytext(), prefix + "00000441.htm");
}
"GFPrint" {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.system("print current basis set in tabular form", yytext(), prefix + "00000442.htm");
}
"iop" {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.system("set internal options", yytext(), prefix + "00000448.htm");
}
"iop(" ({INT}"/"{INT}"="{INT}) (","{INT}"/"{INT}"="{INT}",")* ")" {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.system("set internal options", yytext(), prefix + "00000448.htm");
}
"MaxDisk" {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.system("disk storage available for scratch data", yytext(), prefix + "00000453.htm");
}
"MaxDisk"{WORDLIST} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.system("disk storage available for scratch data", yytext(), prefix + "00000453.htm");
}
"MaxDisk="{WORD} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.system("disk storage available for scratch data", yytext(), prefix + "00000453.htm");
}
"MaxDisk="{WORDLIST} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.system("disk storage available for scratch data", yytext(), prefix + "00000453.htm");
}
"Name" {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.system("username stored in archive entry", yytext(), prefix + "00000457.htm");
}
"Name"{WORDLIST} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.system("username stored in archive entry", yytext(), prefix + "00000457.htm");
}
"Name="{WORD} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.system("username stored in archive entry", yytext(), prefix + "00000457.htm");
}
"Name="{WORDLIST} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.system("username stored in archive entry", yytext(), prefix + "00000457.htm");
}
"Output" {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.system("output unformatted Fortran files", yytext(), "00000461.htm");
}
"Output"{WORDLIST} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.system("output unformatted Fortran files", yytext(), "00000461.htm");
}
"Output="{WORD} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.system("output unformatted Fortran files", yytext(), "00000461.htm");
}
"Output="{WORDLIST} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.system("output unformatted Fortran files", yytext(), "00000461.htm");
}
"punch" {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.system("output information at various points in calculation", yytext(), prefix + "00000468.htm");
}
"punch"{WORDLIST} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.system("output information at various points in calculation", yytext(), prefix + "00000468.htm");
}
"punch="{WORD} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.system("output information at various points in calculation", yytext(), prefix + "00000468.htm");
}
"punch="{WORDLIST} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.system("output information at various points in calculation", yytext(), prefix + "00000468.htm");
}
"ReArchive" {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.system("generate archive entry using info. on checkpoint file", yytext(), prefix + "00000470.htm");
}
"TrackIO" {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.system("provide statistics of I/O and CPU usage", yytext(), "00000479.htm");
}
/* ___
etc
*/
"Geom" {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.etc("source of the molecule specification input", yytext(), prefix + "00000440.htm");
}
"Geom"{WORDLIST} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.etc("source of the molecule specification input", yytext(), prefix + "00000440.htm");
}
"Geom="{WORD} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.etc("source of the molecule specification input", yytext(), prefix + "00000440.htm");
}
"Geom="{WORDLIST} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.etc("source of the molecule specification input", yytext(), prefix + "00000440.htm");
}
"NONSTD" {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.etc("nonstd", yytext(), "00000459.htm");
}
"OLDCONSTANTS" {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.etc("use values of physical constants from Gaussian 86", yytext(), "00000459.htm");
}
"TEST" {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.etc("suppress automatic creation of archive entry", yytext(), prefix + "00000477.htm");
}
"Units" {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.etc("units used in Z-matrix", yytext(), prefix + "00000481.htm");
}
"Units"{WORDLIST} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.etc("units used in Z-matrix", yytext(), prefix + "00000481.htm");
}
"Units="{WORD} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.etc("units used in Z-matrix", yytext(), prefix + "00000481.htm");
}
"Units="{WORDLIST} {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: "+yytext());
pp.etc("units used in Z-matrix", yytext(), prefix + "00000481.htm");
}
\r|\n|\r\n {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: found EOL");
yybegin(IGNOREALL);
}
/*
___________________________________________
Only reading the first line after the pound!
*/
[ \t\n] {}
. {if (Settings.DEBUG) System.out.println("JFlex:pound:POUND: could not analyze input " + yytext());
pp.unknown("unknown keyword", yytext());
}
}
<IGNOREALL>{
.|\n {}
}
.|\n {}