datacat/cup_flex/gfinalcoord.cup

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



/*
OUTPUT FORMAT:____________________________________________________________
          --------------------------
                 RHF SCF CALCULATION
          --------------------------
 
     NUCLEAR ENERGY =         6.1221376700
     MAXIT =   30     NPUNCH=    2
     EXTRAP=T  DAMP=F  SHIFT=F  RSTRCT=F  DIIS=F  DEM=F  SOSCF=F
     DENSITY CONV=  1.00E-05
     MEMORY REQUIRED FOR RHF STEP=     30441 WORDS.
 
 ITER EX DEM    TOTAL ENERGY       E CHANGE  DENSITY CHANGE    DIIS ERROR
   1  0  0      -37.172577283   -37.172577283   0.380764107   0.000000000
   2  1  0      -37.227975620    -0.055398337   0.131481807   0.000000000
   3  2  0      -37.231732248    -0.003756628   0.046548652   0.000000000
   4  3  0      -37.232193210    -0.000460963   0.016847695   0.000000000

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;
  private static JTable table;               
  private static final String tableLabel = "SCF Intermediate Results:";
// private static String cycle = "0";
 
  
  public static JTable getTable() {
    return table;
  }

  public static String getTableLabel() {
    return tableLabel;
  }

:}




terminal       INPUT1, INPUT2,    FOUNDITER, SCFDONE;
terminal Float     INPUT3, INPUT4, INPUT5, INPUT6;
non terminal  startpt, scfintro, scfpat, scfcycle, inp3, inp4, inp5, inp6;




/* ___________
   The grammer */

startpt ::= scfintro
           scfpat 
            SCFDONE
	
             ;




scfintro ::=
   FOUNDITER 
   INPUT1
;

scfpat ::= scfpat scfcycle
   |
   scfcycle
;

scfcycle ::=
INPUT2
inp3 inp4 inp5 inp6
;




inp3 ::= 
INPUT3:e 
 ;

inp4 ::=
INPUT4:e4
 ;

inp5 ::=
INPUT5:e5
 ;

inp6 ::=
INPUT6:e6
 ;