Python next235 Exemples

Exemple #1

Fichier : m_log_mesh.py Projet : zwgsyntax/pyscf

def get_default_log_mesh_param4ion(sp2ion):
    from pyscf.nao.m_next235 import next235
    """ Determines the default (optimal) parameters for radial orbitals given on equidistant grid"""
    npts = max(max(ion["paos"]["npts"]) for ion in sp2ion)
    nr_def = next235(max(2.0 * npts, 1024.0))
    rmin_def = min(min(ion["paos"]["delta"]) for ion in sp2ion)
    rmax_def = 2.3 * max(max(ion["paos"]["cutoff"]) for ion in sp2ion)
    kmax_def = 1.0 / rmin_def / np.pi
    return nr_def, rmin_def, rmax_def, kmax_def

Exemple #2

Fichier : m_log_mesh.py Projet : chrinide/pyscf

def get_default_log_mesh_param4ion(sp2ion):
  from pyscf.nao.m_next235 import next235
  """ Determines the default (optimal) parameters for radial orbitals given on equidistant grid"""
  npts = max(max(ion["paos"]["npts"]) for ion in sp2ion)
  nr_def = next235( max(2.0*npts, 1024.0) )
  rmin_def = min(min(ion["paos"]["delta"]) for ion in sp2ion)
  rmax_def = 2.3*max(max(ion["paos"]["cutoff"]) for ion in sp2ion)
  kmax_def = 1.0/rmin_def/np.pi
  return nr_def,rmin_def,rmax_def,kmax_def