From 0960bc7608f9caaf4492f96a5cabc897c994040a Mon Sep 17 00:00:00 2001 From: MIWdlB Date: Mon, 26 Jan 2026 17:17:04 +0000 Subject: [PATCH] loosen install requirements --- .pre-commit-config.yaml | 6 ------ CHANGELOG.md | 5 ++++- CITATION.cff | 2 +- docs/source/conf.py | 2 +- nbed/ham_builder.py | 20 ++++++++++++++++---- pyproject.toml | 5 +++-- uv.lock | 41 +++++++++++++++++++++++++++++++++++------ 7 files changed, 60 insertions(+), 21 deletions(-) diff --git a/.pre-commit-config.yaml b/.pre-commit-config.yaml index 1383a7d2..78854cb1 100644 --- a/.pre-commit-config.yaml +++ b/.pre-commit-config.yaml @@ -1,10 +1,4 @@ repos: - - repo: https://github.com/facebook/pyrefly-pre-commit - rev: 0.0.1 - hooks: - - id: pyrefly-typecheck-system - name: Pyrefly (type checking) - pass_filenames: false # Recomended to do full repo checks. However, you can change this to `true` to only check changed files - repo: https://github.com/pre-commit/pre-commit-hooks rev: v6.0.0 hooks: diff --git a/CHANGELOG.md b/CHANGELOG.md index ee6f3bff..6b55fdb1 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -5,9 +5,12 @@ All notable changes to this project will be documented in this file. The format is based on [Keep a Changelog](https://keepachangelog.com/en/1.0.0/), and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0.html). -## [UNRELEASED] +## [0.0.11] +### Fixed +- Bug in `HamiltonianBuilder` in reduction of active space. ### Changed - Where localizers or `NbedDriver` would delete rows from C matrix, these are now replaced with 0 values. +- Reduce `numpy` version requirement to `>=2.0.0`. ## [0.0.10] Major refactor, with several breaking changes! diff --git a/CITATION.cff b/CITATION.cff index eba885c8..1ea2188a 100644 --- a/CITATION.cff +++ b/CITATION.cff @@ -8,6 +8,6 @@ authors: given-names: Alexis orcid: https://orcid.org/0000-0001-8953-1235 title: "Nbed" -version: 0.0.10 +version: 0.0.11 date-released: 2022-03-07 doi: 10.5281/zenodo.6323338 diff --git a/docs/source/conf.py b/docs/source/conf.py index 781a1238..76cbc425 100644 --- a/docs/source/conf.py +++ b/docs/source/conf.py @@ -28,7 +28,7 @@ author = "Michael Williams de la Bastida, Alexis Ralli" # The full version, including alpha/beta/rc tags -release = "0.0.10" +release = "0.0.11" # -- General configuration --------------------------------------------------- diff --git a/nbed/ham_builder.py b/nbed/ham_builder.py index 027ad7a2..5a62379c 100644 --- a/nbed/ham_builder.py +++ b/nbed/ham_builder.py @@ -241,17 +241,23 @@ def build( occupied_indices = [*range(0, self.n_frozen_core)] else: occupied_indices = [] - - active_indices = [*range(one_body_integrals.shape[0])] + logger.debug(f"{occupied_indices=}") + active_indices = [*range(one_body_integrals.shape[-1])] if self.n_frozen_virt != 0: active_indices = active_indices[: -self.n_frozen_virt] + logger.debug(f"{active_indices=}") + logger.debug(f"{one_body_integrals.shape=}") + logger.debug(f"{two_body_integrals.shape=}") core_const, one_body_integrals, two_body_integrals = get_active_space_integrals( one_body_integrals, two_body_integrals, occupied_indices=occupied_indices, active_indices=active_indices, ) + logger.debug(f"{one_body_integrals.shape=}") + logger.debug(f"{two_body_integrals.shape=}") + self.constant_e_shift += core_const one_body_coefficients, two_body_coefficients = self._spinorb_from_spatial( @@ -356,8 +362,14 @@ def get_active_space_integrals( # Restrict integral ranges and change M appropriately return ( core_constant, - one_body_integrals_new[np.ix_(active_indices, active_indices)], + one_body_integrals_new[np.ix_([0, 1], active_indices, active_indices)], two_body_integrals[ - np.ix_(active_indices, active_indices, active_indices, active_indices) + np.ix_( + [0, 1, 2, 3], + active_indices, + active_indices, + active_indices, + active_indices, + ) ], ) diff --git a/pyproject.toml b/pyproject.toml index 9077b61e..de0349e3 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -1,6 +1,6 @@ [project] name = "nbed" -version = "0.0.10" +version = "0.0.11" description = "Projection-based embedding methods for reducing quantum simulation resource requirements." authors = [ { 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