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
# 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:

  1 There are a lot of testing inputs saved in directory of $BDFHOME/Tests/input.
  2 BDF driver is assume input file has the name *.inp. Thus, you can run BDF with command
    $./run.sh test001

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.