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MIWdlB committed May 17, 2024
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3 changes: 2 additions & 1 deletion CHANGELOG.md
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Expand Up @@ -5,7 +5,7 @@ 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
## [0.0.4]
### Fixed
- Typo on `xc_functional` arg for driver
- HamiltonianBuilder sets occupancy correctly for both restricted and unrestricted
Expand All @@ -16,6 +16,7 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0
- Driver defaults to `run_virtual_localization=True`
- `frozen_orb_list` of embedded PySCF functions renamed `frozen` in line with PySCF
- readthedocs config updated to python3.9
- readthedocs build controlled directly with commands

### Added
- `frozen` option for FCI calls CASSCF
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2 changes: 1 addition & 1 deletion CITATION.cff
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Expand Up @@ -8,6 +8,6 @@ authors:
given-names: Alexis
orcid: https://orcid.org/0000-0001-8953-1235
title: "Nbed"
version: 0.0.3
version: 0.0.4
date-released: 2022-03-07
doi: 10.5281/zenodo.6323338
2 changes: 1 addition & 1 deletion docs/source/conf.py
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Expand Up @@ -27,7 +27,7 @@
author = "Michael Williams de la Bastida, Alexis Ralli"

# The full version, including alpha/beta/rc tags
release = "0.0.3"
release = "0.0.4"


# -- General configuration ---------------------------------------------------
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1 change: 0 additions & 1 deletion nbed/scf/embedded_hcore_funcs.py
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Expand Up @@ -10,7 +10,6 @@ def energy_elec(mf, dm=None, h1e=None, vhf=None) -> Tuple[float, float]:
"""Electronic energy of Unrestricted Hartree-Fock.
Note this function has side effects which cause mf.scf_summary updated.
This version is
Args:
mf (pyscf.scf.hf.HF): Hartree-Fock object
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3 changes: 2 additions & 1 deletion pyproject.toml
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@@ -1,6 +1,6 @@
[tool.poetry]
name = "nbed"
version = "0.0.3"
version = "0.0.4"
description = ""
authors = ["Michael Williams de la Bastida <[email protected]>", "Alexis Ralli <[email protected]>"]

Expand Down Expand Up @@ -52,6 +52,7 @@ build-backend = "poetry.core.masonry.api"




[tool.poetry.scripts]
nbed = "nbed.embed:cli"

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