| /* Density Functional Methods (DFT) Keywords |
| Last Update: 6/26/2001 |
| http://www.gaussian.com/00000432.htm |
| */ |
| |
| |
| |
| %% |
| |
| |
| |
| %class DFT |
| %public |
| %unicode |
| /* |
| %cup |
| %cupdebug |
| */ |
| %ignorecase |
| |
| %state FLOATVAL |
| %state INTVAL |
| %state MMMM |
| %state NNNN |
| %state AU |
| %state IGNOREALL |
| |
| %standalone |
| %8bit |
| %{ |
| public static boolean DEBUG = false; |
| %} |
| |
| /* ______ |
| Macros */ |
| LineTerminator = \r|\n|\r\n |
| InputCharacter = [^\r\n] |
| WhiteSpace = {LineTerminator} | [ \t\f] |
| |
| /* ________ |
| Comments */ |
| Comment = {TraditionalComment} | {EndOfLineComment} | {DocumentationComment} |
| TraditionalComment = "/*" [^*] ~"*/" |
| EndOfLineComment = "//" {InputCharacter}* {LineTerminator} |
| DocumentationComment = "/**" {CommentContent} "*"+ "/" |
| CommentContent = ( [^*] | \*+ [^/*] )* /* adjust syntax font-lock */ |
| Identifier = [:jletter:] [:jletterdigit:]* |
| |
| /* ________________________________________________________________ |
| A literal integer is is a number beginning with a number between |
| one and nine followed by zero or more numbers between |
| zero and nine or just a zero. |
| |
| A identifier integer is a word beginning a letter between A and Z, |
| a and z, or an underscore followed by zero or more letters between |
| A and Z, a and z, zero and nine, or an underscore. */ |
| dec_int_lit = 0 | [1-9][0-9]* |
| dec_int_id = [A-Za-z_][A-Za-z_0-9]* |
| DIGIT = [0-9] |
| FLOAT = [+|-]?{DIGIT}+"."{DIGIT}*(["D"|"d"|"E"|"e"]([+|-]?){DIGIT}+)? |
| INT = [+|-]?{DIGIT}+ |
| BOOL = [T|F] |
| WORD = [A-Za-z]+ |
| WORDLIST = ["("]? [1A-Za-z]+ (","[A-Za-z]+)* [")"]? |
| GRAB = [^(" "|\r|\n|\r\n| \t\f)]+ |
| TOEOL = ~(\r|\n|\r\n) |
| |
| |
| |
| %% |
| |
| |
| |
| /* ____________________ |
| Exchange Functionals */ |
| |
| <YYINITIAL>{ |
| "HFS" {if (Settings.DEBUG) System.out.println(yytext()); |
| } |
| "XAlpha" {if (Settings.DEBUG) System.out.println(yytext()); |
| } |
| "HFB" {if (Settings.DEBUG) System.out.println(yytext()); |
| } |
| } |
| |
| /* ______________________________________________ |
| Exchange Functionals Combined with Correlation */ |
| |
| <YYINITIAL>{ |
| "PW91" {if (Settings.DEBUG) System.out.println(yytext()); |
| } |
| "S" {if (Settings.DEBUG) System.out.println(yytext()); |
| } |
| "XA" {if (Settings.DEBUG) System.out.println(yytext()); |
| } |
| "B" {if (Settings.DEBUG) System.out.println(yytext()); |
| } |
| "MPW" {if (Settings.DEBUG) System.out.println(yytext()); |
| } |
| "G96" {if (Settings.DEBUG) System.out.println(yytext()); |
| } |
| } |
| |
| /* ___________________________________________________________ |
| Correlation Functionals: must be combined with an exchange */ |
| |
| <YYINITIAL>{ |
| "VWN" {if (Settings.DEBUG) System.out.println(yytext()); |
| } |
| "LSDA" {if (Settings.DEBUG) System.out.println(yytext()); |
| } |
| "VWN5" {if (Settings.DEBUG) System.out.println(yytext()); |
| } |
| "LYP" {if (Settings.DEBUG) System.out.println(yytext()); |
| } |
| "PL" {if (Settings.DEBUG) System.out.println(yytext()); |
| } |
| "P86" {if (Settings.DEBUG) System.out.println(yytext()); |
| } |
| "PW91" {if (Settings.DEBUG) System.out.println(yytext()); |
| } |
| "B96" {if (Settings.DEBUG) System.out.println(yytext()); |
| } |
| } |
| |
| /* __________________ |
| Hybrid Functionals */ |
| |
| <YYINITIAL>{ |
| "B3LYP" {if (Settings.DEBUG) System.out.println(yytext()); |
| } |
| "B3P86" {if (Settings.DEBUG) System.out.println(yytext()); |
| } |
| "B3PW91" {if (Settings.DEBUG) System.out.println(yytext()); |
| } |
| "B1B96" {if (Settings.DEBUG) System.out.println(yytext()); |
| } |
| "B1LHYP" {if (Settings.DEBUG) System.out.println(yytext()); |
| } |
| "MPW1PW91" {if (Settings.DEBUG) System.out.println(yytext()); |
| } |
| "G961LYP" {if (Settings.DEBUG) System.out.println(yytext()); |
| } |
| "BHandH" {if (Settings.DEBUG) System.out.println(yytext()); |
| } |
| "BHandHLYP" {if (Settings.DEBUG) System.out.println(yytext()); |
| } |
| } |
| |
| /* ____________________________________________________________ |
| User-defined, local exchange, non-local exchange corrections */ |
| |
| <YYINITIAL>{ |
| "IOp(5/45=" {yybegin(MMMM); |
| if (Settings.DEBUG) System.out.println(yytext()); |
| } |
| "IOp(5/46=" {yybegin(MMMM); |
| if (Settings.DEBUG) System.out.println(yytext()); |
| } |
| "IOp(5/47=" {yybegin(MMMM); |
| if (Settings.DEBUG) System.out.println(yytext()); |
| } |
| .|\n {} |
| } |
| |
| <MMMM>{ |
| {INT} {yybegin(NNNN); |
| if (Settings.DEBUG) System.out.println(yytext()); |
| } |
| } |
| |
| <NNNN>{ |
| {INT} {yybegin(YYINITIAL); |
| if (Settings.DEBUG) System.out.println(yytext()); |
| } |
| } |
| |
| /* __________________________________________________ |
| Accuracy considerations; convergence and stability */ |
| |
| <YYINITIAL>{ |
| "Int=FineGrid" {if (Settings.DEBUG) System.out.println(yytext()); |
| } |
| "Int(Grid=" {if (Settings.DEBUG) System.out.println(yytext()); |
| yybegin(INTVAL); |
| } |
| "SCF=Tight" {if (Settings.DEBUG) System.out.println(yytext()); |
| } |
| "SCF=VShift" {if (Settings.DEBUG) System.out.println(yytext()); |
| } |
| "SCF=QC" {if (Settings.DEBUG) System.out.println(yytext()); |
| } |
| "Stable=Opt" {if (Settings.DEBUG) System.out.println(yytext()); |
| } |
| .|\n {} |
| } |
| |
| /* ________________ |
| Examples, energy */ |
| |
| <YYINITIAL>{ |
| {FLOAT} {if (Settings.DEBUG) System.out.println(yytext()); |
| yybegin(AU); |
| } |
| } |
| |
| <AU>{ |
| "A.U. after" {if (Settings.DEBUG) System.out.println(yytext()); |
| } |
| } |
| |
| <FLOATVAL>{ |
| {FLOAT} {if (Settings.DEBUG) System.out.println(yytext()); |
| yybegin(YYINITIAL); |
| } |
| } |
| |
| <INTVAL>{ |
| {INT} {if (Settings.DEBUG) System.out.println(yytext()); |
| yybegin(YYINITIAL); |
| } |
| } |
| |
| <IGNOREALL>{ |
| .|\n {} |
| } |
| |
| .|\n {} |
| |