Input options for second derivatives program

So far the input options are (words between square brackets should be optional):

SD
   CALC    { HESSIAN GRADIENT DIPOLE ALL }
   PRINT   { EIGS U1 PARTS }
   MAX_CPKS_ITERATIONS  N
   CHECK_CPKS_FROM_ITERATION  N
   U1_ACCURACY  CRIT
   SAVE_FINAL_U1_TO_FILE
   IO_U1_TO_FILE
   DEBUG  { FIT HESSIAN DENSITIES NUMBERS SYMMETRY ALL }
END
CALC
PRINT
OPTIONS
MAX_CPKS_ITERATIONS
CHECK_CPKS_FROM_ITERATION
U1_ACCURACY
SAVE_FINAL_U1_TO_FILE
IO_U1_TO_FILE
DEBUG

 

Copyright      Terms of Use      Privacy Policy
Search:
Home
About
News
Sitemap
Contact
Why ADF?
Brochure
Demos
Trial Version
How to buy
Downloads
FAQ
Newsletters
Documentation
Community