Other resources on wiki

Utility to prepare input files for QMCPACK

• Source distribution contains a directory src/QMCTools with few utility tools one can use to convert input/output of other packages for QMCPACK
• The tools are not automatically built but one can modify CMakeLists.txt file

   
SET(BUILD_QMCTOOLS 1)

• A useful tool is convert4qmc for localized-orbital basis set. It can process
• Gaussian03
• Gamess (version supporting xml)
• Casino
• TurboPair (very limited and need editing)
• pw2qmcpack.x for Quantum Espresso
• This is an add-on program to Quantum Espresso package. It is not officially included with the distribution but will be available to those who are interested.
• This code is released under GPL as Quantum Espresso

Example to generate wavefunctions with Quantum Espresso 

• Details on how to install QE can be found in PWSCF converter page.
• Prepare an input for quantum espresso

   &control
       calculation = 'scf'
       restart_mode='from_scratch',
       prefix='c',
       tstress = .true.
       tprnfor = .true.
       pseudo_dir = '/u/ac/jnkim/data/qmcdb/pps/lda_opt/',
       outdir='lda_gamma/'
    /
    &system
       ibrav=  1, celldm(1) =6.74, nat=  8, ntyp= 1,
       ecutwfc =50.0,
    /
    &electrons
       diagonalization='cg'
       mixing_mode = 'plain'
       mixing_beta = 0.7
       conv_thr =  1.0d-8
    /
   ATOMIC_SPECIES
    C  12.0107 c.ncpp
   ATOMIC_POSITIONS
    C 0.00 0.00 0.00
    C 0.25 0.25 0.25
    C 0.50 0.50 0.00
    C 0.75 0.75 0.25
    C 0.50 0.00 0.50
    C 0.75 0.25 0.75
    C 0.00 0.50 0.50
    C 0.25 0.75 0.75
   K_POINTS {gamma}
    4 4 4 1 1 1

• Execute pw.x

pw.x < C.inp

• Execute pw2qmcpack

pw2qmcpack.x < pp.in

• pp.in for post processing contains

  

&inputPP
 prefix = 'c',
 outdir = 'lda_gamma/',
 write_psir = .false.
 /

• If everything works well, two files
• c.pwscf.h5 : HDF5 file in ES-HDF format
• c.pwscf.xml : qmcsystem xml file to describe and wavefunctions
• c.ptcl.xml : qmcsystem xml file to describe the physical systems, lattice, ionic positions etc

Running Gaussians on ncsa machines

The input files for each command are given in italic.

Once these steps are executed, two input files are generated for qmcpack

• xml file containing

 <qmcsystem>
 </qmcsystem>

• hdf5 file containing large datasets such as eigen vectors