From 4a29d05fe7b1a6db93ee0322dea70d4458e4161c Mon Sep 17 00:00:00 2001
From: Antonio Manesco <am@antoniomanesco.org>
Date: Fri, 29 Dec 2023 16:59:01 +0100
Subject: [PATCH] return raw data and mf correction
---
codes/interface.py | 21 +++++++++++++++++----
1 file changed, 17 insertions(+), 4 deletions(-)
diff --git a/codes/interface.py b/codes/interface.py
index 7ee0b94..77637b3 100644
--- a/codes/interface.py
+++ b/codes/interface.py
@@ -6,11 +6,13 @@ def find_groundstate_ham(
model,
filling,
nk=10,
- cutoff_Vk=None,
+ cutoff_Vk=0,
solver=solvers.kspace_solver,
cost_function=solvers.kspace_cost,
optimizer=optimize.anderson,
optimizer_kwargs={},
+ return_mf=False,
+ return_kspace=False
):
"""
Self-consistent loop to find groundstate Hamiltonian.
@@ -44,7 +46,18 @@ def find_groundstate_ham(
solver(model, optimizer, cost_function, optimizer_kwargs)
model.vectors=[*model.vectors, *model.tb_model.keys()]
assert np.allclose(model.mf_k - np.moveaxis(model.mf_k, -1, -2).conj(), 0, atol=1e-15)
- if model.dim > 0:
- return utils.hk2tb_model(model.hamiltonians_0 + model.mf_k, model.vectors, model.ks)
+ if return_kspace:
+ return model.hamiltonians_0 + model.mf_k
else:
- return {() : model.hamiltonians_0 + model.mf_k}
+ if model.dim > 0:
+ scf_tb = utils.hk2tb_model(model.hamiltonians_0 + model.mf_k, model.vectors, model.ks)
+ if return_mf:
+ mf_tb = utils.hk2tb_model(model.mf_k, model.vectors, model.ks)
+ return scf_tb, mf_tb
+ else:
+ return scf_tb
+ else:
+ if return_mf:
+ return {() : model.hamiltonians_0 + model.mf_k}, {() : model.mf_k}
+ else:
+ return {() : model.hamiltonians_0 + model.mf_k}
--
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