| /* 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 {} |
| |
| |
