From 33e962054b35aede001ad9a36d04e5e4ef6ea831 Mon Sep 17 00:00:00 2001
From: Michele Nottoli <michele.nottoli@gmail.com>
Date: Fri, 3 Nov 2023 15:19:28 +0100
Subject: [PATCH] Now allowing to guess coefficients.
---
gext/main.py | 9 +++++++--
1 file changed, 7 insertions(+), 2 deletions(-)
diff --git a/gext/main.py b/gext/main.py
index 7b4e3e5..1c9e692 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."""
--
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