def __init__(self, rr, pp, sv=None, dm=None):
""" Basic """
from pyscf.nao.m_init_dm_libnao import init_dm_libnao
from pyscf.nao.m_init_dens_libnao import init_dens_libnao
self.interp_rr = log_interp_c(rr)
self.interp_pp = log_interp_c(pp)
self.rr3_dr = rr**3 * np.log(rr[1] / rr[0])
self.four_pi = 4 * np.pi
self.const = np.sqrt(np.pi / 2.0)
self.sv = None if sv is None else sv.init_libnao()
self.dm = None if dm is None else init_dm_libnao(dm)
if dm is not None and sv is not None: init_dens_libnao()
def __init__(self, rr, pp, sv=None, dm=None): """ Basic """ from pyscf.nao.m_init_dm_libnao import init_dm_libnao from pyscf.nao.m_init_dens_libnao import init_dens_libnao self.interp_rr = log_interp_c(rr) self.interp_pp = log_interp_c(pp) self.rr3_dr = rr**3 * np.log(rr[1]/rr[0]) self.dr_jt = np.log(rr[1]/rr[0]) self.four_pi = 4*np.pi self.const = np.sqrt(np.pi/2.0) self.pp2 = pp**2 self.sv = None if sv is None else sv.init_libnao() self.dm = None if dm is None else init_dm_libnao(dm) if dm is not None and sv is not None : init_dens_libnao()
def dens_elec(self, coords, dm): # Compute electronic density for a given density matrix and on a given set of coordinates
from pyscf.nao.m_dens_libnao import dens_libnao
from pyscf.nao.m_init_dm_libnao import init_dm_libnao
from pyscf.nao.m_init_dens_libnao import init_dens_libnao
if not self.init_sv_libnao : raise RuntimeError('not self.init_sv_libnao')
if init_dm_libnao(dm) is None : raise RuntimeError('init_dm_libnao(dm) is None')
if init_dens_libnao()!=0 : raise RuntimeError('init_dens_libnao()!=0')
return dens_libnao(coords, self.nspin)
def dens_elec(self, coords, dm):
""" Compute electronic density for a given density matrix and on a given set of coordinates """
from pyscf.nao.m_dens_libnao import dens_libnao
from pyscf.nao.m_init_dm_libnao import init_dm_libnao
from pyscf.nao.m_init_dens_libnao import init_dens_libnao
if not self.init_sv_libnao:
raise RuntimeError('not self.init_sv_libnao')
if init_dm_libnao(dm) is None:
raise RuntimeError('init_dm_libnao(dm) is None')
if init_dens_libnao() != 0: raise RuntimeError('init_dens_libnao()!=0')
return dens_libnao(coords, self.nspin)
