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Revision 18 as of 2013-10-17 09:09:54

location: User's guide

BDF User's guide

Contents

  1. BDF User's guide
    1. How to run BDF
    2. BDF Flowchat
    3. Input style
    4. BDF modules

Insert introduction of BDF module at here.

How to run BDF

To run BDF, you can write a shell script named "run.sh" with following content, 

# specify BDF home directory
export BDFHOME=~/work/0.5.dev
# specify BDF scratch  directory
export BDF_TMPDIR=/scratch/bbs/$RANDOM

if [ -e $BDF_TMPDIR ]; then
  echo "Temperory directory " $BDF_TMPDIR "exist! STOP!"
else
  mkdir $BDF_TMPDIR
fi

# run BDF driver with input file $1
$BDFHOME/sbin/bdfdrv.py -r $1

ls -l $BDF_TMPDIR
rm -rf $BDF_TMPDIR

For example, you can copy the file named "$BDFHOME/Tests/input/test002.inp" to a work directory. Then, you write done the shell script and store it in you work directory. To evoke BDF calculation, you just use command 

$./run.sh test001.inp

The output will print on standard output. Thus, it is better to redirect output by, 

$./run.sh test001.inp > test001.out

Tips:

BDF Flowchat

Input style

BDF modules

compass

drt - Generate DRTs in GUGA.

grad - Gradient.

mcscf - Multi-configrational self-consistent-field program

mp2 - MP2 program

mrci - Multi-reference configuration interaction program.

local - Localization of molecule orbital.

scf - Self-consistent-field program

tddft

vgmfci

xuanyuan - 1e and 2e integrals program.

genfrag - Generate or optimize fragments and fragments pairs in Local orbital based Frag-MP2/CCSD.