Source code for pynao.m_dens_libnao

from __future__ import print_function, division
from pynao.m_libnao import libnao
from ctypes import POINTER, c_double, c_int64
from numpy import require, zeros

libnao.dens_libnao.argtypes = (
  POINTER(c_double),# crds[i,0:3] 
  POINTER(c_int64), # ncrds
  POINTER(c_double),# dens[i,0:]  
  POINTER(c_int64)) # ndens


[docs]def dens_libnao(crds, nspin):
    """
    Compute the electronic density using library call
    """
    assert crds.ndim==2  
    assert crds.shape[-1]==3

    nc = crds.shape[0]
    crds_cp = require(crds, dtype=c_double, requirements='C')
    dens = require( zeros((nc, nspin)), dtype=c_double, requirements='CW')

    libnao.dens_libnao(
      crds_cp.ctypes.data_as(POINTER(c_double)),
      c_int64(nc),
      dens.ctypes.data_as(POINTER(c_double)),
      c_int64(nspin))

    return dens