Example #1
0
File: mf.py Project: chrinide/pyscf
  def init_libnao(self, wfsx=None):
    """ Initialization of data on libnao site """
    from pyscf.nao.m_libnao import libnao
    from pyscf.nao.m_sv_chain_data import sv_chain_data
    from ctypes import POINTER, c_double, c_int64, c_int32, byref

    if wfsx is None:
        data = sv_chain_data(self)
        # (nkpoints, nspin, norbs, norbs, nreim)
        #print(' data ', sum(data))
        size_x = np.array([1, self.nspin, self.norbs, self.norbs, 1], dtype=np.int32)
        libnao.init_sv_libnao_orbs.argtypes = (POINTER(c_double), POINTER(c_int64), POINTER(c_int32))
        libnao.init_sv_libnao_orbs(data.ctypes.data_as(POINTER(c_double)), c_int64(len(data)), size_x.ctypes.data_as(POINTER(c_int32)))
        self.init_sv_libnao = True
    else:
        size_x = np.zeros(len(self.wfsx.x.shape), dtype=np.int32)
        for i, sh in enumerate(self.wfsx.x.shape): size_x[i] = sh

        data = sv_chain_data(self)
        libnao.init_sv_libnao_orbs.argtypes = (POINTER(c_double), POINTER(c_int64), POINTER(c_int32))
        libnao.init_sv_libnao_orbs(data.ctypes.data_as(POINTER(c_double)), c_int64(len(data)), size_x.ctypes.data_as(POINTER(c_int32)))
        self.init_sv_libnao = True

    libnao.init_aos_libnao.argtypes = (POINTER(c_int64), POINTER(c_int64))
    info = c_int64(-999)
    libnao.init_aos_libnao(c_int64(self.norbs), byref(info))
    if info.value!=0: raise RuntimeError("info!=0")
    return self
Example #2
0
  def init_libnao_orbs(self):
    """ Initialization of data on libnao site """
    from pyscf.nao.m_libnao import libnao
    from pyscf.nao.m_sv_chain_data import sv_chain_data
    from ctypes import POINTER, c_double, c_int64, c_int32, byref
    data = sv_chain_data(self)
    size_x = np.array([1,self.nspin,self.norbs,self.norbs,1], dtype=np.int32)
    libnao.init_sv_libnao_orbs.argtypes = (POINTER(c_double), POINTER(c_int64), POINTER(c_int32))
    libnao.init_sv_libnao_orbs(data.ctypes.data_as(POINTER(c_double)), c_int64(len(data)), size_x.ctypes.data_as(POINTER(c_int32)))
    self.init_sv_libnao_orbs = True

    libnao.init_aos_libnao.argtypes = (POINTER(c_int64), POINTER(c_int64))
    info = c_int64(-999)
    libnao.init_aos_libnao(c_int64(self.norbs), byref(info))
    if info.value!=0: raise RuntimeError("info!=0")
    return self
Example #3
0
File: nao.py Project: zzy2014/pyscf
    def init_libnao_orbs(self):
        """ Initialization of data on libnao site """
        from pyscf.nao.m_libnao import libnao
        from pyscf.nao.m_sv_chain_data import sv_chain_data
        from ctypes import POINTER, c_double, c_int64, c_int32, byref
        data = sv_chain_data(self)
        size_x = np.array([1, self.nspin, self.norbs, self.norbs, 1],
                          dtype=np.int32)
        libnao.init_sv_libnao_orbs.argtypes = (POINTER(c_double),
                                               POINTER(c_int64),
                                               POINTER(c_int32))
        libnao.init_sv_libnao_orbs(data.ctypes.data_as(POINTER(c_double)),
                                   c_int64(len(data)),
                                   size_x.ctypes.data_as(POINTER(c_int32)))
        self.init_sv_libnao_orbs = True

        libnao.init_aos_libnao.argtypes = (POINTER(c_int64), POINTER(c_int64))
        info = c_int64(-999)
        libnao.init_aos_libnao(c_int64(self.norbs), byref(info))
        if info.value != 0: raise RuntimeError("info!=0")
        return self
    def init_libnao(self, wfsx=None):
        """ Initialization of data on libnao site """
        from pyscf.nao.m_libnao import libnao
        from pyscf.nao.m_sv_chain_data import sv_chain_data
        from ctypes import POINTER, c_double, c_int64, c_int32, byref

        if wfsx is None:
            data = sv_chain_data(self)
            # (nkpoints, nspin, norbs, norbs, nreim)
            #print(' data ', sum(data))
            size_x = np.array([1, self.nspin, self.norbs, self.norbs, 1],
                              dtype=np.int32)
            libnao.init_sv_libnao_orbs.argtypes = (POINTER(c_double),
                                                   POINTER(c_int64),
                                                   POINTER(c_int32))
            libnao.init_sv_libnao_orbs(data.ctypes.data_as(POINTER(c_double)),
                                       c_int64(len(data)),
                                       size_x.ctypes.data_as(POINTER(c_int32)))
            self.init_sv_libnao = True
        else:
            size_x = np.zeros(len(self.wfsx.x.shape), dtype=np.int32)
            for i, sh in enumerate(self.wfsx.x.shape):
                size_x[i] = sh

            data = sv_chain_data(self)
            libnao.init_sv_libnao_orbs.argtypes = (POINTER(c_double),
                                                   POINTER(c_int64),
                                                   POINTER(c_int32))
            libnao.init_sv_libnao_orbs(data.ctypes.data_as(POINTER(c_double)),
                                       c_int64(len(data)),
                                       size_x.ctypes.data_as(POINTER(c_int32)))
            self.init_sv_libnao = True

        libnao.init_aos_libnao.argtypes = (POINTER(c_int64), POINTER(c_int64))
        info = c_int64(-999)
        libnao.init_aos_libnao(c_int64(self.norbs), byref(info))
        if info.value != 0: raise RuntimeError("info!=0")
        return self