From 337dea214ec7dfeff340e1681bd5384d79565b08 Mon Sep 17 00:00:00 2001
From: Antonio Manesco <am@antoniomanesco.org>
Date: Tue, 19 Dec 2023 19:19:11 +0100
Subject: [PATCH] fix groundstate check and change default optimizer parameter
---
codes/hf.py | 6 +++---
1 file changed, 3 insertions(+), 3 deletions(-)
diff --git a/codes/hf.py b/codes/hf.py
index 008fcd4..254f1fb 100644
--- a/codes/hf.py
+++ b/codes/hf.py
@@ -232,9 +232,9 @@ def kspace_solver(model, nk, optimizer, optimizer_kwargs):
**optimizer_kwargs
)
mf = utils.flat_to_matrix(utils.real_to_complex(mf), model.mf_k.shape)
- h = model.hamiltonians_0 + mf
+ h = model.hamiltonians_0 + model.mf_k
commutator = (h@model.rho - model.rho@h)
- while np.invert(np.isclose(commutator, 0, atol=1e-12)).all():
+ while np.invert(np.isclose(commutator, 0, atol=1e-15)).all():
model.random_guess(model.vectors)
model.kgrid_evaluation(nk=nk)
mf = optimizer(
@@ -254,7 +254,7 @@ def find_groundstate_ham(
nk=10,
solver=kspace_solver,
optimizer=anderson,
- optimizer_kwargs={'f_tol' : 1e-6},
+ optimizer_kwargs={'M':0},
):
"""
Self-consistent loop to find groundstate Hamiltonian.
--
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