diff --git a/gext/main.py b/gext/main.py index 7b4e3e569ab6049c4f03622f8deb3b5ba8e2191c..1c9e692e22035a252444827029898617eb22232f 100644 --- a/gext/main.py +++ b/gext/main.py @@ -94,7 +94,12 @@ class Extrapolator: self.overlaps.push(overlap) def guess(self, coords: np.ndarray, overlap = None) -> np.ndarray: - """Get a new electronic density to be used as a guess.""" + """Get a new electronic density matrix to be used as a guess.""" + c_guess = self.guess_coefficients(coords, overlap) + return c_guess @ c_guess.T + + def guess_coefficients(self, coords: np.ndarray, overlap = None) -> np.ndarray: + """Get a new coefficient matrix to be used as a guess.""" if self.options["allow_partially_filled"]: n = min(self.options["nsteps"], self.descriptors.count) @@ -125,7 +130,7 @@ class Extrapolator: c_guess = self._grassmann_exp(gamma) c_guess = inverse_sqrt_overlap @ c_guess - return c_guess @ c_guess.T + return c_guess def _get_tangent(self) -> np.ndarray: """Get the tangent point."""