## page was renamed from User's Guide
## page was renamed from User Guide
##master-page:HelpTemplate
##master-date:Unknown-Date
#format wiki
#language en
#Please change following line to BDF module name

= 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 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 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 ==

{{attachment:bdf_module_chart.jpg||width=640,align="middle"}} 

== 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.