loosen install requirements (#190)

Author: MIWdlB

.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:

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!

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

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 ---------------------------------------------------

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,
+            )
         ],
     )

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 = [
     { name = "Michael Williams de la Bastida", email = "michael.williams.20@ucl.ac.uk" },
@@ -12,7 +12,7 @@ dependencies = [
     "PyYAML (>=6.0.0, <7.0.0)",
     "qiskit-nature (>=0.7.0,<1.0.0)",
     "pyscf (>=2.3.0, <3.0.0)",
-    "numpy>=2.3.0",
+    "numpy>=2.0.0",
     "pydantic>=2.11.7",
     "pytest-xdist>=3.8.0",
 ]
@@ -32,6 +32,7 @@ dev = [
     "pyrefly>=0.36.1",
     "pytest-watcher>=0.4.3",
     "nb-clean>=4.0.1",
+    "ty>=0.0.13",
 ]
 docs = [
     "myst-nb>=1.3.0",