From cb63b3d172ed23fc0f42ab192bf7e3e3b52d9d8b Mon Sep 17 00:00:00 2001
From: antoniolrm <am@antoniomanesco.org>
Date: Thu, 26 Oct 2023 16:55:48 +0200
Subject: [PATCH] finish refactoring interface
---
codes/hf.py | 16 +++++++++-------
1 file changed, 9 insertions(+), 7 deletions(-)
diff --git a/codes/hf.py b/codes/hf.py
index ee836b9..54193d8 100644
--- a/codes/hf.py
+++ b/codes/hf.py
@@ -106,7 +106,7 @@ def compute_mf(vals, vecs, filling, H_int):
return direct_mf - exchange_mf
-def scf_loop(mf, H_int, filling, hamiltonians_0, tol):
+def scf_loop(mf, H_int, filling, hamiltonians_0):
"""
Self-consistent loop.
@@ -140,12 +140,12 @@ def find_groundstate_ham(
int_model,
filling,
nk=10,
- tol=1e-6,
+ tol=1e-5,
guess=None,
- mixing=0.1,
- order=3,
+ mixing=0.01,
+ order=10,
verbose=False,
- return_ks=False
+ return_mf=False
):
"""
Self-consistent loop to find groundstate Hamiltonian.
@@ -180,7 +180,9 @@ def find_groundstate_ham(
hamiltonians_0=hamiltonians_0,
H_int=utils.kgrid_hamiltonian(nk, int_model),
filling=filling,
- tol=tol,
)
mf = anderson(fun, guess, f_tol=tol, w0=mixing, M=order, verbose=verbose)
- return utils.hk2tb_model(hamiltonians_0 + mf, tb_model, int_model, ks)
+ if return_mf:
+ return utils.hk2tb_model(hamiltonians_0 + mf, tb_model, int_model, ks), mf
+ else:
+ return utils.hk2tb_model(hamiltonians_0 + mf, tb_model, int_model, ks)
--
GitLab