diff --git a/README.md b/README.md index d8e79ce..ddb5208 100644 --- a/README.md +++ b/README.md @@ -80,8 +80,8 @@ We provide a [tutorial](https://github.com/iDEA-org/iDEA/blob/master/tutorial/tu ## Papers You Can Reproduce With iDEA -1. Advantageous nearsightedness of many-body perturbation theory contrasted with Kohn-Sham density functional theory. - [paper](https://journals.aps.org/prb/abstract/10.1103/PhysRevB.99.045129), [reprint](https://jackwetherell.github.io/files/nearsightedness.pdf), [preprint](https://arxiv.org/pdf/1812.02661.pdf), [code](https://github.com/JackWetherell/advantageous-nearsightedness). +1. "Advantageous nearsightedness of many-body perturbation theory contrasted with Kohn-Sham density functional theory", J. Wetherell, M. J. P. Hodgson, L. Talirz, and R. W. Godby, Physical Review B 99 045129 (2019). +[paper](https://journals.aps.org/prb/abstract/10.1103/PhysRevB.99.045129), [reprint](https://jackwetherell.github.io/files/nearsightedness.pdf), [preprint](https://arxiv.org/pdf/1812.02661.pdf), [code](https://github.com/JackWetherell/advantageous-nearsightedness). More coming soon... diff --git a/build/lib/iDEA/interactions.py b/build/lib/iDEA/interactions.py index 4be702d..cadab3c 100644 --- a/build/lib/iDEA/interactions.py +++ b/build/lib/iDEA/interactions.py @@ -41,7 +41,7 @@ def softened_interaction_alternative( r""" Constructs the alternative softened interaction potential. - .. math:: v_\mathrm{int}(x,x') = \frac{s}{\sqrt{x-x'}^{2} + a} + .. math:: v_\mathrm{int}(x,x') = \frac{s}{{(\sqrt{x-x'} + a)}^{2}} | Args: | x: np.ndarray, x grid. diff --git a/build/lib/iDEA/methods/hartree.py b/build/lib/iDEA/methods/hartree.py index 5360e0a..62cdb21 100644 --- a/build/lib/iDEA/methods/hartree.py +++ b/build/lib/iDEA/methods/hartree.py @@ -14,6 +14,7 @@ kinetic_energy_operator = iDEA.methods.non_interacting.kinetic_energy_operator external_potential_operator = iDEA.methods.non_interacting.external_potential_operator +propagate_step = iDEA.methods.non_interacting.propagate_step def hartree_potential_operator(s: iDEA.system.System, n: np.ndarray) -> np.ndarray: diff --git a/build/lib/iDEA/methods/hartree_fock.py b/build/lib/iDEA/methods/hartree_fock.py index 108b148..648751e 100644 --- a/build/lib/iDEA/methods/hartree_fock.py +++ b/build/lib/iDEA/methods/hartree_fock.py @@ -16,6 +16,7 @@ kinetic_energy_operator = iDEA.methods.non_interacting.kinetic_energy_operator external_potential_operator = iDEA.methods.non_interacting.external_potential_operator hartree_potential_operator = iDEA.methods.hartree.hartree_potential_operator +propagate_step = iDEA.methods.non_interacting.propagate_step def exchange_potential_operator(s: iDEA.system.System, p: np.ndarray) -> np.ndarray: diff --git a/build/lib/iDEA/methods/hybrid.py b/build/lib/iDEA/methods/hybrid.py index 1fdbbd4..ff33a87 100644 --- a/build/lib/iDEA/methods/hybrid.py +++ b/build/lib/iDEA/methods/hybrid.py @@ -21,6 +21,7 @@ exchange_correlation_potential_operator = ( iDEA.methods.lda.exchange_correlation_potential_operator ) +propagate_step = iDEA.methods.non_interacting.propagate_step def hamiltonian( diff --git a/build/lib/iDEA/methods/lda.py b/build/lib/iDEA/methods/lda.py index 71e948a..6147b16 100644 --- a/build/lib/iDEA/methods/lda.py +++ b/build/lib/iDEA/methods/lda.py @@ -16,6 +16,7 @@ kinetic_energy_operator = iDEA.methods.non_interacting.kinetic_energy_operator external_potential_operator = iDEA.methods.non_interacting.external_potential_operator hartree_potential_operator = iDEA.methods.hartree.hartree_potential_operator +propagate_step = iDEA.methods.non_interacting.propagate_step class HEG: diff --git a/build/lib/iDEA/methods/non_interacting.py b/build/lib/iDEA/methods/non_interacting.py index 9da0429..629b3a3 100644 --- a/build/lib/iDEA/methods/non_interacting.py +++ b/build/lib/iDEA/methods/non_interacting.py @@ -465,13 +465,13 @@ def propagate( Propagate a set of orbitals forward in time due to a dynamic local pertubation. | Args: - | s: iDEA.system.System, System object. - | state: iDEA.state.SingleBodyState, State to be propigated. - | v_ptrb: np.ndarray, Local perturbing potential on the grid of t and x values, indexed as v_ptrb[time,space]. + | s: iDEA.system.System, System object. + | state: iDEA.state.SingleBodyState, State to be propigated. + | v_ptrb: np.ndarray, Local perturbing potential on the grid of t and x values, indexed as v_ptrb[time,space]. | t: np.ndarray, Grid of time values. \n - | hamiltonian_function: Callable, Hamiltonian function [If None this will be the non_interacting function]. (default = None) - | restricted: bool, Is the calculation restricted (r) on unrestricted (u). (default=False) - | name: str, Name of method. (default = "non_interacting") + | hamiltonian_function: Callable, Hamiltonian function [If None this will be the non_interacting function]. (default = None) + | restricted: bool, Is the calculation restricted (r) on unrestricted (u). (default=False) + | name: str, Name of method. (default = "non_interacting") | Returns: | evolution: iDEA.state.SingleBodyEvolution, Solved time-dependent evolution. diff --git a/build/lib/iDEA/observables.py b/build/lib/iDEA/observables.py index 9ef077b..6748b97 100644 --- a/build/lib/iDEA/observables.py +++ b/build/lib/iDEA/observables.py @@ -543,7 +543,9 @@ def exchange_energy( elif len(p.shape) == 3: E_x = np.zeros(shape=p.shape[0], dtype=complex) for j in range(E_x.shape[0]): - E_x[j] = 0.5 * np.tensordot(p[j, :, :].T, v_x[j, :, :], axes=2) * s.dx * s.dx + E_x[j] = ( + 0.5 * np.tensordot(p[j, :, :].T, v_x[j, :, :], axes=2) * s.dx * s.dx + ) return E_x.real else: diff --git a/build/lib/iDEA/reverse_engineering.py b/build/lib/iDEA/reverse_engineering.py index dee3362..c4473d4 100644 --- a/build/lib/iDEA/reverse_engineering.py +++ b/build/lib/iDEA/reverse_engineering.py @@ -219,7 +219,10 @@ def reverse_propagation( # Reverse propagation. for j, ti in enumerate( - tqdm(t, desc="iDEA.reverse_engineering.reverse_propagation: reversing propagation") + tqdm( + t, + desc="iDEA.reverse_engineering.reverse_propagation: reversing propagation", + ) ): if j != 0: diff --git a/build/lib/iDEA/state.py b/build/lib/iDEA/state.py index 5d22fb4..bdd6089 100644 --- a/build/lib/iDEA/state.py +++ b/build/lib/iDEA/state.py @@ -34,7 +34,7 @@ def __init__( r""" State of particles in a many-body state. - This is described by a spatial part + This is described by a spatial part .. math:: \psi(x_1,x_2,\dots,x_N) on the spatial grid, and a spin part on the spin grid diff --git a/dist/iDEA_latest-1.0.0-py3.8.egg b/dist/iDEA_latest-1.0.0-py3.8.egg new file mode 100644 index 0000000..4dd444a Binary files /dev/null and b/dist/iDEA_latest-1.0.0-py3.8.egg differ diff --git a/iDEA/__pycache__/__init__.cpython-310.pyc b/iDEA/__pycache__/__init__.cpython-310.pyc index df8bceb..dd38c89 100644 Binary files a/iDEA/__pycache__/__init__.cpython-310.pyc and b/iDEA/__pycache__/__init__.cpython-310.pyc differ diff --git a/iDEA/__pycache__/observables.cpython-310.pyc b/iDEA/__pycache__/observables.cpython-310.pyc index 3d4359d..d79ec6f 100644 Binary files a/iDEA/__pycache__/observables.cpython-310.pyc and b/iDEA/__pycache__/observables.cpython-310.pyc differ diff --git a/iDEA/__pycache__/reverse_engineering.cpython-310.pyc b/iDEA/__pycache__/reverse_engineering.cpython-310.pyc index ca24b7d..f6b37b5 100644 Binary files a/iDEA/__pycache__/reverse_engineering.cpython-310.pyc and b/iDEA/__pycache__/reverse_engineering.cpython-310.pyc differ diff --git a/iDEA/__pycache__/state.cpython-310.pyc b/iDEA/__pycache__/state.cpython-310.pyc index 727f925..6951ce1 100644 Binary files a/iDEA/__pycache__/state.cpython-310.pyc and b/iDEA/__pycache__/state.cpython-310.pyc differ diff --git a/iDEA/methods/__pycache__/hartree.cpython-310.pyc b/iDEA/methods/__pycache__/hartree.cpython-310.pyc index 14645c0..f329b51 100644 Binary files a/iDEA/methods/__pycache__/hartree.cpython-310.pyc and b/iDEA/methods/__pycache__/hartree.cpython-310.pyc differ diff --git a/iDEA/methods/__pycache__/hartree_fock.cpython-310.pyc b/iDEA/methods/__pycache__/hartree_fock.cpython-310.pyc index eefa528..46a913f 100644 Binary files a/iDEA/methods/__pycache__/hartree_fock.cpython-310.pyc and b/iDEA/methods/__pycache__/hartree_fock.cpython-310.pyc differ diff --git a/iDEA/methods/__pycache__/hybrid.cpython-310.pyc b/iDEA/methods/__pycache__/hybrid.cpython-310.pyc index 638a6a5..1a34d9e 100644 Binary files a/iDEA/methods/__pycache__/hybrid.cpython-310.pyc and b/iDEA/methods/__pycache__/hybrid.cpython-310.pyc differ diff --git a/iDEA/methods/__pycache__/interacting.cpython-310.pyc b/iDEA/methods/__pycache__/interacting.cpython-310.pyc index 91766d7..e943d4f 100644 Binary files a/iDEA/methods/__pycache__/interacting.cpython-310.pyc and b/iDEA/methods/__pycache__/interacting.cpython-310.pyc differ diff --git a/iDEA/methods/__pycache__/lda.cpython-310.pyc b/iDEA/methods/__pycache__/lda.cpython-310.pyc index 4f967e5..2a0beb8 100644 Binary files a/iDEA/methods/__pycache__/lda.cpython-310.pyc and b/iDEA/methods/__pycache__/lda.cpython-310.pyc differ diff --git a/iDEA/methods/__pycache__/non_interacting.cpython-310.pyc b/iDEA/methods/__pycache__/non_interacting.cpython-310.pyc index bb678ee..ae62bb9 100644 Binary files a/iDEA/methods/__pycache__/non_interacting.cpython-310.pyc and b/iDEA/methods/__pycache__/non_interacting.cpython-310.pyc differ diff --git a/iDEA_latest.egg-info/PKG-INFO b/iDEA_latest.egg-info/PKG-INFO index a75bbbc..b3b0acf 100644 --- a/iDEA_latest.egg-info/PKG-INFO +++ b/iDEA_latest.egg-info/PKG-INFO @@ -5,128 +5,136 @@ Summary: interacting Dynamic Electrons Approach (iDEA) Home-page: https://idea-org.github.io/ Author: Jack Wetherell Author-email: jack.wetherell@gmail.com +License: UNKNOWN Project-URL: Bug Tracker, https://github.com/iDEA-org/iDEA/issues +Description: # iDEA - The interacting Dynamic Electrons Approach + + Exploring exact and approximate methods for many-electron quantum mechanics. + + ![pip](https://img.shields.io/pypi/v/iDEA-latest) + ![tag](https://img.shields.io/github/v/tag/iDEA-org/iDEA) + [![Documentation Status](https://readthedocs.org/projects/idea-interacting-dynamic-electrons-approach/badge/?version=latest)](https://idea-interacting-dynamic-electrons-approach.readthedocs.io/en/latest/?badge=latest) + ![Issues](https://img.shields.io/github/issues/iDEA-org/iDEA) + ![Pull Requests](https://img.shields.io/github/issues-pr/iDEA-org/iDEA) + + **iDEA (interacting Dynamic Electrons Approach) is a high-performance, user friendly, free software framework in python for state-of-the-art research, experiments, testing and education in many-body quantum physics with a focus on reproducibility, interactivity and simplicity.** + + [Homepage](https://idea-org.github.io/) + + [View on GitHub](https://github.com/iDEA-org/iDEA) + + ![demo](demo.gif) + + ## Installation + + ### User + + To install the [latest version of the iDEA code](https://pypi.org/project/iDEA-latest/): + + `pip install iDEA-latest` + + To add iDEA to your poetry environment: + + `poetry add iDEA-latest` + + ### Developer + + If you would like to develop iDEA, first fork this git repository, and then clone from there. + + Add the upstream repository: `git remote add upstream https://github.com/iDEA-org/iDEA.git` + + And then install locally: `python setup.py install` + + ## Documentation + + For full details of usage please see our [tutorial](https://github.com/iDEA-org/iDEA/blob/master/tutorial/tutorial.ipynb). The full API documentation is available at [readthedocs](https://idea-interacting-dynamic-electrons-approach.readthedocs.io/en/latest/). + + ## Features + + Some of iDEA's features: + - Exact solution of the many-electron problem by solving the static and time-dependent Schrödinger equation, including exact exchange and correlation. + - Exact solutions which approach the degree of exchange and correlation in realistic systems. + - Free choice of external potential that may be time-dependent, on an arbitrarilty dense spatial grid, for any number of electron with any spin configuration. + - Implementation of various approximate methods (established and novel) for comparison, including: + - Non-interacting electrons + - Hartree theory + - Restricted and unrestricted Hartree-Fock + - The Local Density Approximation (LDA) + - Hybrid functionals + - Implementation of all common observables. + - Reverse-engineering to solve potential inversion, from exact Kohn-Sham DFT and beyond. + - Fully parallelised using OpenBLAS. + - Fully parallelised for all cuda supporting GPUS. + + ## Example + + In order to solve the Schrödinger equation for the two electron atom for the ground-state charge density and total energy: + + ``` + import iDEA + system = iDEA.system.systems.atom + ground_state = iDEA.methods.interacting.solve(system, k=0) + n = iDEA.observables.density(system, state=ground_state) + E = ground_state.energy + + import matplotlib.pyplot as plt + print(E) + plt.plot(system.x, n, 'k-') + plt.show() + ``` + + ## Tutorial + + We provide a [tutorial](https://github.com/iDEA-org/iDEA/blob/master/tutorial/tutorial.ipynb) where you can learn how to use the iDEA code in your research and teaching projects. + + ## Papers You Can Reproduce With iDEA + + 1. Advantageous nearsightedness of many-body perturbation theory contrasted with Kohn-Sham density functional theory. + [paper](https://journals.aps.org/prb/abstract/10.1103/PhysRevB.99.045129), [reprint](https://jackwetherell.github.io/files/nearsightedness.pdf), [preprint](https://arxiv.org/pdf/1812.02661.pdf), [code](https://github.com/JackWetherell/advantageous-nearsightedness). + + More coming soon... + + The development and applications of the iDEA code from 2010 to 2021 is documented [here](https://www-users.york.ac.uk/~rwg3/idea.html). + + ## Teaching + + iDEA can also be used to create teaching content, visualisations and expositions> For example, see the following [YouTube video created using iDEA](https://www.youtube.com/watch?v=JaSVguMFA-M&ab_channel=JackWetherell). + + iDEA was used to create teaching content for the [Density Functional Theory MOOC on Coursera](https://www.coursera.org/learn/density-functional-theory). + + ## Developers + + + + ## Contributors + + We thank all of the developers, PhD students, masters students, summer project interns and researchers for thier key contributions to iDEA: + + Sean Adamson, Jacob Chapman, Thomas Durrant, Razak Elmaslmane, Mike Entwistle, Rex Godby, Matt Hodgson, Piers Lillystone, Aaron Long, Robbie Oliver, James Ramsden, Ewan Richardson, Matthew Smith, Leopold Talirz and Jack Wetherell. + + ## Getting Involved + + To get involved: + - Raising issues and pull requests here is greatly appreciated! + - We can add any papers that can be fully reproduced by iDEA to our dedicated page by sending your open access paper to jack.wetherell@gmail.com. + - We provide a [template](https://github.com/iDEA-org/iDEA-project-template) to get you started! + + ## Dependencies + + iDEA supports `python 3.8+` along with the following dependences: + ``` + numpy >= "1.22.3" + scipy >= "1.8.0" + matplotlib >= "3.5.1" + jupyterlab >= "3.3.2" + tqdm >= "4.64.0" + ``` + + + +Platform: UNKNOWN Classifier: Programming Language :: Python :: 3 Classifier: License :: OSI Approved :: GNU General Public License (GPL) Classifier: Operating System :: OS Independent Requires-Python: >=3.8 Description-Content-Type: text/markdown -License-File: LICENSE -License-File: COPYING.txt - -# iDEA - The interacting Dynamic Electrons Approach - -![pip](https://img.shields.io/pypi/v/iDEA-latest) -![tag](https://img.shields.io/github/v/tag/iDEA-org/iDEA) -[![Documentation Status](https://readthedocs.org/projects/idea-interacting-dynamic-electrons-approach/badge/?version=latest)](https://idea-interacting-dynamic-electrons-approach.readthedocs.io/en/latest/?badge=latest) -![Issues](https://img.shields.io/github/issues/iDEA-org/iDEA) -![Pull Requests](https://img.shields.io/github/issues-pr/iDEA-org/iDEA) - -**iDEA (interacting Dynamic Electrons Approach) is a high-performance, user friendly, free software framework in python for state-of-the-art research, experiments, testing and education in many-body quantum physics with a focus on reproducability, interactivity and simplicity.** - -[View on GitHub](https://github.com/iDEA-org/iDEA) - -![demo](demo.gif) - -The principle goal of the iDEA code is to improve the accuracy of approximations within fundamental theories of many-electron quantum mechanics. It has a central role in a number of research projects related to many-particle quantum mechanics for electrons in matter. - -Some of iDEA's features: -- Exact solution of the many-electron problem by solving the static and time-dependent Schrödinger equation, including exact exchange and correlation. -- Exact solutions which approach the degree of exchange and correlation in realistic systems. -- Free choice of external potential that may be time-dependent, on an arbitrarilty dense spatial grid, for any number of electron with any spin configuration. -- Implementation of various approximate methods (established and novel) for comparison, including: - - Non-interacting electrons - - Hartree theory - - Restricted and unrestricted Hartree-Fock - - The Local Density Approximation (LDA) - - Hybrid functionals -- Implementation of all common observables. -- Reverse-engineering to solve potential inversion, from exact Kohn-Sham DFT and beyond. -- Fully parallelised using OpenBLAS. -- Fully parallelised for all cuda supporting GPUS. - -## Depenencies - -iDEA supports `python 3.8+` along with the follwing dependences: -``` -numpy >= "1.22.3" -scipy >= "1.8.0" -matplotlib >= "3.5.1" -jupyterlab >= "3.3.2" -tqdm >= "4.64.0" -``` - - - -## Installation - -### User - -To install the [latest version of the iDEA code](https://pypi.org/project/iDEA-latest/): - -`pip install iDEA-latest` - -To add iDEA to your poetry environment: - -`poetry add iDEA-latest` - -### Developer - -If you would like to develop iDEA, first fork this git repository, and then clone from there. - -Add the upstream repository: `git remote add upstream https://github.com/iDEA-org/iDEA.git` - -And then install locally: `python setup.py install` - -## Documentation - -For full details of usage please see our [tutorial](https://github.com/iDEA-org/iDEA/blob/master/tutorial/tutorial.ipynb). The full API documentation is available at [readthedocs](https://idea-interacting-dynamic-electrons-approach.readthedocs.io/en/latest/). - -## Example - -In order to solve the Schrödinger equation for the two electron atom for the ground-state charge density and total energy: - -``` -import iDEA -system = iDEA.system.systems.atom -ground_state = iDEA.methods.interacting.solve(system, k=0) -n = iDEA.observables.density(system, state=ground_state) -E = ground_state.energy - -import matplotlib.pyplot as plt -print(E) -plt.plot(system.x, n, 'k-') -plt.show() -``` - -## Tutorial - -We provide a [tutorial](https://github.com/iDEA-org/iDEA/blob/master/tutorial/tutorial.ipynb) where you can learn how to use the iDEA code in your research and teaching projects. - -## Papers You Can Reproduce With iDEA - -1. Advantageous nearsightedness of many-body perturbation theory contrasted with Kohn-Sham density functional theory. - [paper](https://journals.aps.org/prb/abstract/10.1103/PhysRevB.99.045129), [reprint](https://jackwetherell.github.io/files/nearsightedness.pdf), [preprint](https://arxiv.org/pdf/1812.02661.pdf), [code](https://github.com/JackWetherell/advantageous-nearsightedness). - -More coming soon... - -## Teaching - -iDEA can also be used to create teaching content, visualisations and expositions> For example, see the following [YouTube video created using iDEA](https://www.youtube.com/watch?v=JaSVguMFA-M&ab_channel=JackWetherell). - -## Developers - - - -## Contributors - -We thank all of the developers, PhD students, masters students, summer project interns and researchers for thier key contributions to iDEA: - -Sean Adamson, Jacob Chapman, Thomas Durrant, Razak Elmaslmane, Mike Entwistle, Rex Godby, Matt Hodgson, Piers Lillystone, Aaron Long, Robbie Oliver, James Ramsden, Ewan Richardson, Matthew Smith, Leopold Talirz and Jack Wetherell. - -## Getting Involved - -To get involved: -- Raising issues and pull requests here is greatly appreciated! -- We can add any papers that can be fully reproduced by iDEA to our dedicated page by sending your open access paper to jack.wetherell@gmail.com. -- We provide a [template](https://github.com/iDEA-org/iDEA-project-template) to get you started! diff --git a/iDEA_latest.egg-info/SOURCES.txt b/iDEA_latest.egg-info/SOURCES.txt index ffd960c..b3d76aa 100644 --- a/iDEA_latest.egg-info/SOURCES.txt +++ b/iDEA_latest.egg-info/SOURCES.txt @@ -29,21 +29,26 @@ dist/iDEA-latest-0.1.3.tar.gz dist/iDEA-latest-0.1.4.tar.gz dist/iDEA-latest-0.1.5.tar.gz dist/iDEA-latest-0.1.6.tar.gz +dist/iDEA-latest-1.0.0.tar.gz dist/iDEA_latest-0.1.1-py3-none-any.whl dist/iDEA_latest-0.1.2-py3-none-any.whl dist/iDEA_latest-0.1.3-py3-none-any.whl dist/iDEA_latest-0.1.4-py3-none-any.whl dist/iDEA_latest-0.1.5-py3-none-any.whl dist/iDEA_latest-0.1.6-py3-none-any.whl +dist/iDEA_latest-0.1.6-py3.8.egg +dist/iDEA_latest-1.0.0-py3-none-any.whl docs/.gitkeep docs/Makefile docs/conf.py +docs/dev.png docs/iDEA.rst docs/index.rst docs/logo.png docs/logos.png docs/make.bat docs/modules.rst +docs/requirements.txt docs/_build/doctrees/environment.pickle docs/_build/doctrees/iDEA.doctree docs/_build/doctrees/index.doctree @@ -116,9 +121,46 @@ docs/_build/html/_static/css/fonts/lato-normal-italic.woff docs/_build/html/_static/css/fonts/lato-normal-italic.woff2 docs/_build/html/_static/css/fonts/lato-normal.woff docs/_build/html/_static/css/fonts/lato-normal.woff2 +docs/_build/html/_static/fonts/Inconsolata-Bold.ttf +docs/_build/html/_static/fonts/Inconsolata-Regular.ttf +docs/_build/html/_static/fonts/Inconsolata.ttf +docs/_build/html/_static/fonts/Lato-Bold.ttf +docs/_build/html/_static/fonts/Lato-Regular.ttf +docs/_build/html/_static/fonts/RobotoSlab-Bold.ttf +docs/_build/html/_static/fonts/RobotoSlab-Regular.ttf +docs/_build/html/_static/fonts/fontawesome-webfont.eot +docs/_build/html/_static/fonts/fontawesome-webfont.svg +docs/_build/html/_static/fonts/fontawesome-webfont.ttf +docs/_build/html/_static/fonts/fontawesome-webfont.woff +docs/_build/html/_static/fonts/fontawesome-webfont.woff2 +docs/_build/html/_static/fonts/Lato/lato-bold.eot +docs/_build/html/_static/fonts/Lato/lato-bold.ttf +docs/_build/html/_static/fonts/Lato/lato-bold.woff +docs/_build/html/_static/fonts/Lato/lato-bold.woff2 +docs/_build/html/_static/fonts/Lato/lato-bolditalic.eot +docs/_build/html/_static/fonts/Lato/lato-bolditalic.ttf +docs/_build/html/_static/fonts/Lato/lato-bolditalic.woff +docs/_build/html/_static/fonts/Lato/lato-bolditalic.woff2 +docs/_build/html/_static/fonts/Lato/lato-italic.eot +docs/_build/html/_static/fonts/Lato/lato-italic.ttf +docs/_build/html/_static/fonts/Lato/lato-italic.woff +docs/_build/html/_static/fonts/Lato/lato-italic.woff2 +docs/_build/html/_static/fonts/Lato/lato-regular.eot +docs/_build/html/_static/fonts/Lato/lato-regular.ttf +docs/_build/html/_static/fonts/Lato/lato-regular.woff +docs/_build/html/_static/fonts/Lato/lato-regular.woff2 +docs/_build/html/_static/fonts/RobotoSlab/roboto-slab-v7-bold.eot +docs/_build/html/_static/fonts/RobotoSlab/roboto-slab-v7-bold.ttf +docs/_build/html/_static/fonts/RobotoSlab/roboto-slab-v7-bold.woff +docs/_build/html/_static/fonts/RobotoSlab/roboto-slab-v7-bold.woff2 +docs/_build/html/_static/fonts/RobotoSlab/roboto-slab-v7-regular.eot +docs/_build/html/_static/fonts/RobotoSlab/roboto-slab-v7-regular.ttf +docs/_build/html/_static/fonts/RobotoSlab/roboto-slab-v7-regular.woff +docs/_build/html/_static/fonts/RobotoSlab/roboto-slab-v7-regular.woff2 docs/_build/html/_static/js/badge_only.js docs/_build/html/_static/js/html5shiv-printshiv.min.js docs/_build/html/_static/js/html5shiv.min.js +docs/_build/html/_static/js/modernizr.min.js docs/_build/html/_static/js/theme.js iDEA/__init__.py iDEA/interactions.py @@ -127,13 +169,20 @@ iDEA/reverse_engineering.py iDEA/state.py iDEA/system.py iDEA/utilities.py +iDEA/__pycache__/__init__.cpython-310.pyc iDEA/__pycache__/__init__.cpython-38.pyc +iDEA/__pycache__/interactions.cpython-310.pyc iDEA/__pycache__/interactions.cpython-38.pyc +iDEA/__pycache__/observables.cpython-310.pyc iDEA/__pycache__/observables.cpython-38.pyc iDEA/__pycache__/reverse.cpython-38.pyc +iDEA/__pycache__/reverse_engineering.cpython-310.pyc iDEA/__pycache__/reverse_engineering.cpython-38.pyc +iDEA/__pycache__/state.cpython-310.pyc iDEA/__pycache__/state.cpython-38.pyc +iDEA/__pycache__/system.cpython-310.pyc iDEA/__pycache__/system.cpython-38.pyc +iDEA/__pycache__/utilities.cpython-310.pyc iDEA/__pycache__/utilities.cpython-38.pyc iDEA/methods/__init__.py iDEA/methods/hartree.py @@ -142,12 +191,19 @@ iDEA/methods/hybrid.py iDEA/methods/interacting.py iDEA/methods/lda.py iDEA/methods/non_interacting.py +iDEA/methods/__pycache__/__init__.cpython-310.pyc iDEA/methods/__pycache__/__init__.cpython-38.pyc +iDEA/methods/__pycache__/hartree.cpython-310.pyc iDEA/methods/__pycache__/hartree.cpython-38.pyc +iDEA/methods/__pycache__/hartree_fock.cpython-310.pyc iDEA/methods/__pycache__/hartree_fock.cpython-38.pyc +iDEA/methods/__pycache__/hybrid.cpython-310.pyc iDEA/methods/__pycache__/hybrid.cpython-38.pyc +iDEA/methods/__pycache__/interacting.cpython-310.pyc iDEA/methods/__pycache__/interacting.cpython-38.pyc +iDEA/methods/__pycache__/lda.cpython-310.pyc iDEA/methods/__pycache__/lda.cpython-38.pyc +iDEA/methods/__pycache__/non_interacting.cpython-310.pyc iDEA/methods/__pycache__/non_interacting.cpython-38.pyc iDEA_latest.egg-info/PKG-INFO iDEA_latest.egg-info/SOURCES.txt @@ -155,4 +211,8 @@ iDEA_latest.egg-info/dependency_links.txt iDEA_latest.egg-info/requires.txt iDEA_latest.egg-info/top_level.txt tests/.gitkeep -tutorial/.gitkeep \ No newline at end of file +tutorial/.gitkeep +tutorial/diagram.png +tutorial/tutorial.ipynb +tutorial/tutorial.pdf +tutorial/.ipynb_checkpoints/tutorial-checkpoint.ipynb \ No newline at end of file diff --git a/tutorial/tutorial.ipynb b/tutorial/tutorial.ipynb index 605481a..ea4ca86 100644 --- a/tutorial/tutorial.ipynb +++ b/tutorial/tutorial.ipynb @@ -43,7 +43,19 @@ "execution_count": 1, "id": "79cb4524-80ea-4806-b35a-ed4c33cfbe50", "metadata": {}, - "outputs": [], + "outputs": [ + { + "ename": "ModuleNotFoundError", + "evalue": "No module named 'iDEA'", + "output_type": "error", + "traceback": [ + "\u001b[0;31m---------------------------------------------------------------------------\u001b[0m", + "\u001b[0;31mModuleNotFoundError\u001b[0m Traceback (most recent call last)", + "Input \u001b[0;32mIn [1]\u001b[0m, in \u001b[0;36m\u001b[0;34m()\u001b[0m\n\u001b[1;32m 1\u001b[0m \u001b[38;5;28;01mimport\u001b[39;00m \u001b[38;5;21;01mnumpy\u001b[39;00m \u001b[38;5;28;01mas\u001b[39;00m \u001b[38;5;21;01mnp\u001b[39;00m\n\u001b[1;32m 2\u001b[0m \u001b[38;5;28;01mimport\u001b[39;00m \u001b[38;5;21;01mmatplotlib\u001b[39;00m\u001b[38;5;21;01m.\u001b[39;00m\u001b[38;5;21;01mpyplot\u001b[39;00m \u001b[38;5;28;01mas\u001b[39;00m \u001b[38;5;21;01mplt\u001b[39;00m\n\u001b[0;32m----> 3\u001b[0m \u001b[38;5;28;01mimport\u001b[39;00m \u001b[38;5;21;01miDEA\u001b[39;00m\n", + "\u001b[0;31mModuleNotFoundError\u001b[0m: No module named 'iDEA'" + ] + } + ], "source": [ "import numpy as np\n", "import matplotlib.pyplot as plt\n",