def MakeOrbitalsOnGrid(self, Orbitals, Grid, DerivativeOrder=0):
    'calculate values of molecular orbitals on a grid of 3d points in space.\n      Input:\n         - Orbitals: nAo x nOrb matrix, where nAo must be compatible with\n           self.OrbBasis. The AO dimension must be contravariant AO (i.e., not SMH).\n         - Grid: 3 x nGrid array giving the coordinates of the grid points.\n         - DerivativeOrder: 0: only orbital values,\n                            1: orbital values and 1st derivatives,\n                            2: orbital values and up to 2nd derivatives.\n      Returns:\n         - nGrid x nDerivComp x nOrb array. If DerivativeOrder is 0, the\n           DerivComp dimension is omitted.\n      '
    Args = [('--eval-orbitals-dx=%s' % DerivativeOrder)]
    Inputs = ([('--eval-orbitals', 'ORBITALS.npy', Orbitals)] + [('--grid-coords', 'GRID.npy', Grid)])
    Outputs = [('--save-grid-values', 'ORBS_ON_GRID')]
    (ValuesOnGrid,) = self._InvokeBfint(Args, Outputs, Inputs)
    nComp = [1, 4, 10][DerivativeOrder]
    if (nComp != 1):
        ValuesOnGrid = ValuesOnGrid.reshape((Grid.shape[1], nComp, Orbitals.shape[1]))
    return ValuesOnGrid
calculate values of molecular orbitals on a grid of 3d points in space.
Input:
   - Orbitals: nAo x nOrb matrix, where nAo must be compatible with
     self.OrbBasis. The AO dimension must be contravariant AO (i.e., not SMH).
   - Grid: 3 x nGrid array giving the coordinates of the grid points.
   - DerivativeOrder: 0: only orbital values,
                      1: orbital values and 1st derivatives,
                      2: orbital values and up to 2nd derivatives.
Returns:
   - nGrid x nDerivComp x nOrb array. If DerivativeOrder is 0, the
     DerivComp dimension is omitted.
def MakeOrbitalsOnGrid(self, Orbitals, Grid, DerivativeOrder=0):
    'calculate values of molecular orbitals on a grid of 3d points in space.\n      Input:\n         - Orbitals: nAo x nOrb matrix, where nAo must be compatible with\n           self.OrbBasis. The AO dimension must be contravariant AO (i.e., not SMH).\n         - Grid: 3 x nGrid array giving the coordinates of the grid points.\n         - DerivativeOrder: 0: only orbital values,\n                            1: orbital values and 1st derivatives,\n                            2: orbital values and up to 2nd derivatives.\n      Returns:\n         - nGrid x nDerivComp x nOrb array. If DerivativeOrder is 0, the\n           DerivComp dimension is omitted.\n      '
    Args = [('--eval-orbitals-dx=%s' % DerivativeOrder)]
    Inputs = ([('--eval-orbitals', 'ORBITALS.npy', Orbitals)] + [('--grid-coords', 'GRID.npy', Grid)])
    Outputs = [('--save-grid-values', 'ORBS_ON_GRID')]
    (ValuesOnGrid,) = self._InvokeBfint(Args, Outputs, Inputs)
    nComp = [1, 4, 10][DerivativeOrder]
    if (nComp != 1):
        ValuesOnGrid = ValuesOnGrid.reshape((Grid.shape[1], nComp, Orbitals.shape[1]))
    return ValuesOnGrid