• giannozz's avatar
    New version of ESM, courtesy of Minoru Otani · cd0f8332
    giannozz authored
    1. rewritten the core part of the ESM to improve readability and efficiency 
       of the code (esm.f90).
    2. introduce a new function (exp_erfc(x,y) = exp(x) * erfc(y)) to avoid 
       getting “NaN” in particular case.
    4. two dimensional (xy plane) average charge density and electrostatic
       potentials are printed out to ‘prefix.esm1’ instead of stdout
    3. make ESM calculation compatible with the NEB (neb.x).
    4. introduce the constant bias potential (constant-mu) 
       (PRL 109, 266101 (2012)) feature to both pw.x and neb.x.
    5. write ESM information in the XML file (One can use post-processing program
       such as pp.x).
    6. including various example calculations. 
    git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11662 c92efa57-630b-4861-b058-cf58834340f0
fcp_variables.f90 943 Bytes