From 44b657239b8f662b39ba8f11457eb6b8c813586a Mon Sep 17 00:00:00 2001
From: Michele Nottoli <michele.nottoli@gmail.com>
Date: Thu, 19 Oct 2023 17:34:33 +0200
Subject: [PATCH] Added the guess method.
---
grext/main.py | 26 ++++++++++++++++++++++++--
1 file changed, 24 insertions(+), 2 deletions(-)
diff --git a/grext/main.py b/grext/main.py
index 1bf9adc..e17766d 100644
--- a/grext/main.py
+++ b/grext/main.py
@@ -44,10 +44,27 @@ class Extrapolator:
self.descriptors.push(self._compute_descriptor(coords))
self.overlaps.push(overlap)
- def guess(self, coords: np.ndarray, overlap: Optional[np.ndarray]):
+ def guess(self, coords: np.ndarray, overlap: Optional[np.ndarray]) -> np.ndarray:
"""Get a new electronic density to be used as a guess."""
+
+ prev_descriptors = self.descriptors.get(self.nsteps)
+ gammas = self.gammas.get(self.nsteps)
descriptor = self._compute_descriptor(coords)
- coefficients = fitting.linear()
+ coefficients = fitting.linear(prev_descriptors, descriptor)
+
+ gamma = fitting.linear_combination(gammas, coefficients)
+
+ if overlap is None:
+ overlaps = self.overlaps.get(self.nsteps)
+ overlap = fitting.linear_combination(overlaps, coefficients)
+ inverse_sqrt_overlap = self._inverse_sqrt_overlap(overlap)
+ else:
+ inverse_sqrt_overlap = self._inverse_sqrt_overlap(overlap)
+
+ c_guess = self._grassmann_exp(gamma)
+ c_guess = inverse_sqrt_overlap @ c_guess
+
+ return c_guess @ c_guess.T
def _get_tangent(self) -> np.ndarray:
"""Get the tangent point."""
@@ -85,6 +102,11 @@ class Extrapolator:
q, s, vt = np.linalg.svd(overlap, full_matrices=False)
return q @ np.diag(np.sqrt(s)) @ vt
+ def _inverse_sqrt_overlap(self, overlap) -> np.ndarray:
+ """Compute the square root of the overlap matrix."""
+ q, s, vt = np.linalg.svd(overlap, full_matrices=False)
+ return q @ np.diag(1.0/np.sqrt(s)) @ vt
+
def _compute_descriptor(self, coords) -> np.ndarray:
"""Given a set of coordinates compute the corresponding descriptor."""
return descriptors.distance(coords)
--
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