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*PRINT LEVELS  

Purpose:

To control the printing of output.

.CANONI  
Generate canonical/natural orbitals if the wave function has converged  .

.IPRAVE  
READ (LUINP,*) IPRAVE
Sets print level for routines used in "super symmetry" averaging (default = 0).

.IPRCIX  
READ (LUINP,*) IPRCIX
Sets print level for setup of determinant/CSF index information (default = 0).

.IPRCNO  
READ (LUINP,*) IPRCNO
Sets print level for ".TRACI" option (default = 1, to print the natural orbital occupations in each iteration set IPRCNO = 1, higher values will give more print).

.IPRDIA  
READ (LUINP,*) IPRDIA
Sets print level for calculation of CI diagonal (default = 0)

.IPRDNS  
READ (LUINP,*) IPRDNS
Sets print level for calculation of CI density matrices (default = 0)

.IPRERR  
READ (LUINP,*) IPRERR
Sets print level for statistics in error file, LUERR (default = 1)

.IPRFCK  
READ (LUINP,*) IPRFCK
Sets print level in the supersymmetry section (default=0).

.IPRKAP  
READ (LUINP,*) IPRKAP
Sets print level in routines for calculation of optimal orbital trial vectors (default = 0)

.IPRSIG  
READ (LUINP,*) IPRSIG
Sets print level for calculation of CI sigma vectors (default = 0)

.IPRSOL  
READ (LUINP,*) IPRSOL
Sets print level in the solvent contribution parts of the calculation (default = 5).

.NOSUMMARY  
No final summary of calculation.

.PRINTFLAGS  
Default: flags set by general levels in ".PRINTLEVELS  "
  READ (LUINP,*) NUM6, NUM4
  IF (NUM6 .GT. 0) READ (LUINP,*) (NP6PTH(I), I=1,NUM6)
  IF (NUM4 .GT. 0) READ (LUINP,*) (NP4PTH(I), I=1,NUM4)
Individual print flag settings (debug option).

.PRINTLEVELS  
Default: IPRI6 = 0 and IPRI4 = 5
READ (LUINP,*) IPRI6,IPRI4
Print levels on units LUW6 and LUW4, respectively.

.PRINTUNITS  
READ (LUINP,*) LUW6,LUW4
Unit numbers for general output and summary output, respectively (default: LUW4 = 6 and LUW6 = 6).

.THRPWF  
READ (LUINP,*) THRPWF
Threshold for printout of wave function CI coefficients (default = 0.05).


next up previous contents index
Next: *SOLVENT INPUT Up: Main input groups Previous: *POPULATION ANALYSIS

Kenneth Ruud
Sat Apr 5 10:26:29 MET DST 1997