datacat/cup_flex/wavefunction.cup

import java_cup.runtime.*;
import javax.swing.*;
import java.util.*;
import java.io.*; 



/*
OUTPUT FORMAT:____________________________________________________________
1NSERCH=   0    
         more text 
         NSERCH=  0     ENERGY=     -76.5352218               
         more text
              MAXIMUM GRADIENT =  0.2313886    RMS GRADIENT = 0.0944646    
         more text
TO MONITOR:____________________________________________________________
 iteration, energy

MANUALLY ADD TO CUP-GENERATED CLASS IN SCFaParser.java:________________


//add to CUP$SCFaParser$actions
public ParseSCF2 parseSCF;

//add to the constructor of CUP$SCFaParser$actions
 parseSCF = new ParseSCF2();

*/

action code {: 
  //__________________________________
  public static boolean DEBUG = true;
 
:}




terminal           FOUNDITER, SCFDONE;
terminal     RUNTYP, RUNTYP1;
non terminal  startpt, scfintro, scfpat, scfcycle, en, grad1, grad2, en1;
non terminal String rtyp, rtyp1;



/* ___________
   The grammer */

startpt ::= scfintro 
 {: if (DEBUG) System.out.println("CUP:gaussian:  end of parse tree "); 
	
 	     :}
             ;




scfintro ::=
   FOUNDITER  RUNTYP 
   {: if (DEBUG) System.out.println("CUP:gaussian:  found FOUNDITER "); :}

;