| 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 |
| ; |
| |