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= BDF User's guide =


<<TableOfContents(4)>>

{{{
Insert introduction of BDF module at here.
}}}

== How to run BDF ==
To run BDF, you can write a shell script with following content,

#!/bin/bash

# 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.