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README
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Prerequisites
=============
- Python 2.6.5 or later (3.x untested)
- Minuit2 (http://seal.web.cern.ch/seal/snapshot/work-packages/mathlibs/minuit/)
- pyminuit (http://code.google.com/p/pyminuit/)
- CRYSTAL code (http://www.crystalsolutions.eu/)
note: you can adjust the script to work with other quantum chemistry
program packages as well by deriving a new optimizer
from base class BSOptimizer
Usage
=====
- Adjust variables at the top of Pcrystal09_bsopt.py:
crystalExe, crystalVersion, mpi, copyCmd, grepCmd.
- You need a crystal input that optimally only comes with modest
computational demands.
In order to turn this input into a template file, designate variables
to be optimized with the notation ${...} (see e.g. scf3_bsopt.template).
Exponents should start with the letter 'a' (this is important
for constraints to work properly), coefficients with the letter 'd',
the remaining letters and numbers are arbitrary.
- You will need to supply a fort.20 file from a previous single point calculation.
(Use the '-i' command line option for Pcrystal09_bsopt.py
to remove the variable tags from the template.)
- Run Pcrystal_bsopt.py by specifying the template file (-t option) and
the guess (-g option).
Hints
=====
- Use simple systems that ideally can be calculated using conventional SCF settings
(i.e. omit SCFDIR keyword).
- Use as few k points as possible.
- Try to optimize a subset of variables first, e.g. start with contraction
coefficients only.