## page was renamed from User's Guide
## page was renamed from User Guide
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#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
 # Set BDF home directory
 export BDFHOME=~/work/0.5.dev

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

}}}
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
 4. You can use shell command in BDF input files. For example, you can backup HF canonical orbitals after SCF calculation.
     $SCF
     $END
     %cp $BDF_WORKDIR/$BDFTASK.scforb $BDF_WORKDIR/myscforb.bak
}}}

== BDF Flowchat ==

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

== Input style ==

== Environmental variables used in BDF ==
There are some important environmental variables used in BDF. 
{{{
  1.BDF_WORKDIR  - Work directory used in running BDF program.   
  2.BDF_TMPDIR     -  Scratch directory used in running BDF program. This directory can be removed after the calculation.
  3.BDFTASK           - Task name of a BDF work.
}}}
== BDF modules ==
[[compass]] - Molecule geometry and basis set preprocess.

[[drt]] - Generate DRTs in GUGA.

[[grad]] - Gradient.

[[mcscf]] - Multi-configuration self-consistent-field program

[[mp2]] - MP2 program

[[mrci]] - Multi-reference configuration interaction program.

[[localmo]] - Localization of molecule orbital.

[[scf]] - Self-consistent-field program.

[[tddft]] - Time dependent density functional program. 

[[vgmfci]] - electron-nucleus mean field configuration interaction program.

[[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.

[[resp]] -  Module for response properties based on HF and DFT