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| == 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, $./run.sh test001.inp > test001.out Tips: == BDF Flowchat == == Input style == |
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| === compass === | |
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| [[drt]] | [[drt]] - Generate DRTs in GUGA. |
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| [[grad]] | [[grad]] - Gradient. |
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| [[mcscf]] | [[mcscf]] - Multi-configrational self-consistent-field program |
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| [[mp2]] | [[mp2]] - MP2 program |
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| [[mrci]] | [[mrci]] - Multi-reference configuration interaction program. |
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| [[local]] | [[local]] - Localization of molecule orbital. |
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| [[scf]] | [[scf]] - Self-consistent-field program |
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| [[xuanyuan]] | [[xuanyuan]] - 1e and 2e integrals program. [[genfrag]] - Generate or optimize fragments and fragments pairs in Local orbital based Frag-MP2/CCSD. |
BDF User's guide
Insert introduction of BDF module at here.
How to run BDF
To run BDF, you can write a shell script with following content,
#!/bin/bash
# specify BDF home directory export BDFHOME=~/work/0.5.dev # specify BDF scratch directory export BDF_TMPDIR=/scratch/bbs/$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
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
xuanyuan - 1e and 2e integrals program.
genfrag - Generate or optimize fragments and fragments pairs in Local orbital based Frag-MP2/CCSD.