BDF User's guide

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,

 #!/bin/bash
 # Set BDF home directory
 export BDFHOME=~/work/0.5.dev
 # Set 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 be printed on standard output. Thus, it is better to redirect output to a file.

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

Some tips to run BDF

 1. There are a lot of testing inputs saved in directory of $BDFHOME/Tests/input.
 2. BDF driver assume input file has the name *.inp. Thus, you can run BDF with command
    $./run.sh test001
 3. If BDF is compiled with OpenMP supporting, you can can set OpenMP environmental variables in running script. For example,
    export OMP_NUM_THREADS=4
    export OMP_STACKSIZE=1024M

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.

expandmo - Expand molecular orbital from small basis set to large basis set.