diff --git a/openmc/data/multipole.py b/openmc/data/multipole.py index e4049c33c2..4ffcce0bcc 100644 --- a/openmc/data/multipole.py +++ b/openmc/data/multipole.py @@ -77,7 +77,7 @@ def _faddeeva(z): if np.angle(z) > 0: return wofz(z) else: - return -np.conj(wofz(z)) + return -np.conj(wofz(np.conj(z))) def _broaden_wmp_polynomials(E, dopp, n): @@ -112,7 +112,8 @@ def _broaden_wmp_polynomials(E, dopp, n): erf_beta = 1.0 exp_m_beta2 = 0.0 else: - erf_beta = np.erf(beta) + from scipy.special import erf + erf_beta = erf(beta) exp_m_beta2 = np.exp(-beta**2) # Assume that, for sure, we'll use a second order (1/E, 1/V, const) @@ -128,7 +129,7 @@ def _broaden_wmp_polynomials(E, dopp, n): # Perform recursive broadening of high order components. range(1, n-4) # replaces a do i = 1, n=3. All indices are reduced by one due to the # 1-based vs. 0-based indexing. - for i in range(1, n-4): + for i in range(1, n-2): if i != 1: factors[i+2] = (-factors[i-2] * (i - 1.0) * i * quarter_inv_dopp4 + factors[i] * (E + (1.0 + 2.0 * i) * half_inv_dopp2)) @@ -339,9 +340,9 @@ class WindowedMultipole(EqualityMixin): cv.check_type('data', data, np.ndarray) if len(data.shape) != 2: raise ValueError('Multipole data arrays must be 2D') - if data.shape[1] not in (4, 5): # 4 for RM, 5 for MLBW + if data.shape[1] not in (3, 4, 5): # 3 or 4 for RM, 4 or 5 for MLBW raise ValueError('The second dimension of multipole data arrays' - ' must have a length of either 4 or 5') + ' must have a length of 3, 4 or 5') if not np.issubdtype(data.dtype, complex): raise TypeError('Multipole data arrays must be complex dtype') self._data = data @@ -405,9 +406,9 @@ class WindowedMultipole(EqualityMixin): cv.check_type('curvefit', curvefit, np.ndarray) if len(curvefit.shape) != 3: raise ValueError('Multipole curvefit arrays must be 3D') - if curvefit.shape[2] != 3: # One each for sigT, sigA, sigF + if curvefit.shape[2] not in (2, 3): # sigT, sigA (and maybe sigF) raise ValueError('The third dimension of multipole curvefit' - ' arrays must have a length of 3') + ' arrays must have a length of 2 or 2 or 3') if not np.issubdtype(curvefit.dtype, float): raise TypeError('Multipole curvefit arrays must be float dtype') self._curvefit = curvefit @@ -434,7 +435,10 @@ class WindowedMultipole(EqualityMixin): group = group_or_filename else: h5file = h5py.File(group_or_filename, 'r') - version = h5file['version'].value[0].decode() + try: + version = h5file['version'].value.decode() + except: + version = h5file['version'].value[0].decode() if version != WMP_VERSION: raise ValueError('The given WMP data uses version ' + version + ' whereas your installation of the OpenMC ' @@ -520,7 +524,7 @@ class WindowedMultipole(EqualityMixin): """ if E < self.start_E: return (0, 0, 0) - if E >= self.end_E: return (0, 0, 0) + if E > self.end_E: return (0, 0, 0) # ====================================================================== # Bookkeeping @@ -578,14 +582,16 @@ class WindowedMultipole(EqualityMixin): * broadened_polynomials[i_poly]) sigA += (self.curvefit[i_window, i_poly, _FIT_A] * broadened_polynomials[i_poly]) - sigF += (self.curvefit[i_window, i_poly, _FIT_F] - * broadened_polynomials[i_poly]) + if self.fissionable: + sigF += (self.curvefit[i_window, i_poly, _FIT_F] + * broadened_polynomials[i_poly]) else: temp = invE for i_poly in range(self.fit_order+1): sigT += self.curvefit[i_window, i_poly, _FIT_T] * temp sigA += self.curvefit[i_window, i_poly, _FIT_A] * temp - sigF += self.curvefit[i_window, i_poly, _FIT_F] * temp + if self.fissionable: + sigF += self.curvefit[i_window, i_poly, _FIT_F] * temp temp *= sqrtE # ====================================================================== @@ -601,12 +607,14 @@ class WindowedMultipole(EqualityMixin): sigT_factor[self.l_value[i_pole]-1]).real + (self.data[i_pole, _MLBW_RX] * c_temp).real) sigA += (self.data[i_pole, _MLBW_RA] * c_temp).real - sigF += (self.data[i_pole, _MLBW_RF] * c_temp).real + if self.fissionable: + sigF += (self.data[i_pole, _MLBW_RF] * c_temp).real elif self.formalism == 'RM': sigT += (self.data[i_pole, _RM_RT] * c_temp * sigT_factor[self.l_value[i_pole]-1]).real sigA += (self.data[i_pole, _RM_RA] * c_temp).real - sigF += (self.data[i_pole, _RM_RF] * c_temp).real + if self.fissionable: + sigF += (self.data[i_pole, _RM_RF] * c_temp).real else: raise ValueError('Unrecognized/Unsupported R-matrix' ' formalism') @@ -621,12 +629,14 @@ class WindowedMultipole(EqualityMixin): sigT_factor[self.l_value[i_pole]-1] + self.data[i_pole, _MLBW_RX]) * w_val).real sigA += (self.data[i_pole, _MLBW_RA] * w_val).real - sigF += (self.data[i_pole, _MLBW_RF] * w_val).real + if self.fissionable: + sigF += (self.data[i_pole, _MLBW_RF] * w_val).real elif self.formalism == 'RM': sigT += (self.data[i_pole, _RM_RT] * w_val * sigT_factor[self.l_value[i_pole]-1]).real sigA += (self.data[i_pole, _RM_RA] * w_val).real - sigF += (self.data[i_pole, _RM_RF] * w_val).real + if self.fissionable: + sigF += (self.data[i_pole, _RM_RF] * w_val).real else: raise ValueError('Unrecognized/Unsupported R-matrix' ' formalism')