From e2b4ca597875035b08d17de3a1fe36cc7e957cfb Mon Sep 17 00:00:00 2001
From: Michele Nottoli <michele.nottoli@gmail.com>
Date: Mon, 6 Nov 2023 10:39:13 +0100
Subject: [PATCH] Now it is possible to skip overlap storing.
---
gext/main.py | 18 ++++++++++++------
1 file changed, 12 insertions(+), 6 deletions(-)
diff --git a/gext/main.py b/gext/main.py
index b48594a..76af6a8 100644
--- a/gext/main.py
+++ b/gext/main.py
@@ -22,6 +22,7 @@ class Extrapolator:
"descriptor": "distance",
"fitting": "leastsquare",
"allow_partially_filled": True,
+ "store_overlap": True,
}
self.nelectrons = nelectrons
@@ -30,9 +31,10 @@ class Extrapolator:
self.set_options(**kwargs)
self.gammas = CircularBuffer(self.options["nsteps"], (self.nelectrons//2, self.nbasis))
- self.overlaps = CircularBuffer(self.options["nsteps"], (self.nbasis, self.nbasis))
self.descriptors = CircularBuffer(self.options["nsteps"],
((self.natoms - 1)*self.natoms//2, ))
+ if self.options["store_overlap"]:
+ self.overlaps = CircularBuffer(self.options["nsteps"], (self.nbasis, self.nbasis))
self.tangent: Optional[np.ndarray] = None
@@ -78,8 +80,7 @@ class Extrapolator:
raise ValueError("Unsupported descriptor")
self.fitting_calculator.set_options(**fitting_options)
- def load_data(self, coords: np.ndarray, coeff: np.ndarray,
- overlap: np.ndarray):
+ def load_data(self, coords: np.ndarray, coeff: np.ndarray, overlap):
"""Load a new data point in the extrapolator."""
# Crop the coefficient matrix up to the number of electron
@@ -94,14 +95,16 @@ class Extrapolator:
# push the new data to the corresponding vectors
self.gammas.push(self._grassmann_log(coeff))
self.descriptors.push(self._compute_descriptor(coords))
- self.overlaps.push(overlap)
- def guess(self, coords: np.ndarray, overlap = None) -> np.ndarray:
+ if self.options["store_overlap"]:
+ self.overlaps.push(overlap)
+
+ def guess(self, coords: np.ndarray, overlap=None) -> np.ndarray:
"""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:
+ def guess_coefficients(self, coords: np.ndarray, overlap=None) -> np.ndarray:
"""Get a new coefficient matrix to be used as a guess."""
# check if we have enough data points to perform an extrapolation
@@ -115,6 +118,9 @@ class Extrapolator:
if count < n:
raise ValueError("Not enough data loaded in the extrapolator")
+ if overlap is None and not self.options["store_overlap"]:
+ raise ValueError("Guessing without overlap requires `store_overlap` true.")
+
# use the descriptors to find the fitting coefficients
prev_descriptors = self.descriptors.get(n)
descriptor = self._compute_descriptor(coords)
--
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