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Incrementing version number
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ifilot committed Sep 11, 2024
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19 changes: 10 additions & 9 deletions README.md
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Expand Up @@ -15,11 +15,11 @@ be quite computationally intensive, the evaluation is programmed in C++ and
connected to Python using Cython.

PyQInt mainly serves as an educational package to teach students how to perform
(simple) electronic structure calculations wherein the most difficult task,
i.e. the integral evaluation, is already encapsulated in a handy set of
routines. With PyQInt, the student can for example build their own Hartree-Fock
routine. Some common electronic structure routine, most notably the
Hartree-Fock algorithm, is also readily available.
(simple) electronic structure calculations wherein the most difficult task, i.e.
the integral evaluation, is already encapsulated in a handy set of routines.
With PyQInt, the student can for example build their own Hartree-Fock routine.
Some common electronic structure routine, most notably the Hartree-Fock
algorithm, is also readily available.

> **Note**
> Although PyQInt connects to a C++ backend, it is certainly not optimized for
Expand Down Expand Up @@ -52,13 +52,14 @@ PyQInt offers additional features such as
* Performing [restricted Hartree-Fock](https://en.wikipedia.org/wiki/Hartree%E2%80%93Fock_method)
calculations using [DIIS](https://en.wikipedia.org/wiki/DIIS)
* Calculation of [Crystal Orbital Hamilton Population](http://www.cohp.de/) coefficients
* Construction of localized orbitals using the [Boys-Foster method](https://en.wikipedia.org/wiki/Localized_molecular_orbitals#Foster-Boys)
* Construction of localized orbitals using the [Boys-Foster
method](https://en.wikipedia.org/wiki/Localized_molecular_orbitals#Foster-Boys)
* Visualization of molecular orbitals

All routines are (automatically) tested and verified against several open-source
as well as commercial programs that use cartesian Gaussian orbitals. Nevertheless,
if you spot any mistake, please kindly open an [issue](https://github.com/ifilot/pyqint/issues)
in this Github repository.
as well as commercial programs that use cartesian Gaussian orbitals.
Nevertheless, if you spot any mistake, please kindly open an
[issue](https://github.com/ifilot/pyqint/issues) in this Github repository.

In the image below, the (canonical) molecular orbitals as found using a restricted
Hartree-Fock calculation for the CO molecule are shown.
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2 changes: 1 addition & 1 deletion meta.yaml
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@@ -1,6 +1,6 @@
package:
name: "pyqint"
version: "0.17.1"
version: "0.17.2"

source:
path: .
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2 changes: 1 addition & 1 deletion pyqint/_version.py
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__version__ = "0.17.1"
__version__ = "0.17.2"

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