From b0034d8be0c0fa7e1b3675a08e77b9c1df32dcbc Mon Sep 17 00:00:00 2001
From: Michele Nottoli <michele.nottoli@gmail.com>
Date: Thu, 19 Oct 2023 13:41:12 +0200
Subject: [PATCH] Update.
---
grext/main.py | 10 +++++++---
1 file changed, 7 insertions(+), 3 deletions(-)
diff --git a/grext/main.py b/grext/main.py
index 61b1c3f..b2057f1 100644
--- a/grext/main.py
+++ b/grext/main.py
@@ -4,13 +4,16 @@ from typing import Optional
import numpy as np
from . import grassmann
+from . import fitting
from .buffer import CircularBuffer
class Extrapolator:
"""Class for performing Grassmann extrapolations. On initialization
it requires the number of electrons, the number of basis functions
- and the number of atoms of the molecule."""
+ and the number of atoms of the molecule. The number of previous
+ steps used by the extrapolator is an optional argument with default
+ value of 10."""
def __init__(self, nelectrons: int, nbasis: int, natoms: int,
nsteps: int = 10):
@@ -41,6 +44,7 @@ class Extrapolator:
def guess(self, coords: np.ndarray, overlap: Optional[np.ndarray]):
"""Get a new electronic density to be used as a guess."""
+ coefficients = fitting.linear()
def _crop_coeff(self, coeff) -> np.ndarray:
"""Crop the coefficient matrix to remove the virtual orbitals."""
@@ -56,13 +60,13 @@ class Extrapolator:
"""Set the tangent point."""
self.tangent = c
- def _grassmann_log(self, coeff: np.ndarray):
+ def _grassmann_log(self, coeff: np.ndarray) -> np.ndarray:
"""Map from the manifold to the tangent plane."""
if self.tangent is not None:
return grassmann.log(coeff, self.tangent)
raise ValueError("Tangent point is not set.")
- def _grassmann_exp(self, gamma: np.ndarray):
+ def _grassmann_exp(self, gamma: np.ndarray) -> np.ndarray:
"""Map from the tangent plane to the manifold."""
if self.tangent is not None:
return grassmann.exp(gamma, self.tangent)
--
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