Create qchem refactoring feature branch #2164

soranjh · 2022-02-03T16:06:10Z

Context:
This PR creates a feature branch for the first phase of refactoring the quantum chemistry functionality in PennyLane. The details are discussed here. In this PR, a differentiable equivalent of qml.qchem is created and can be accessed with qml.qchem.hf.

Description of the Change:

The new qchem.hf subpackage is created.
Functions for building a differentiable dipole moment observable are added to qchem.hf.dipole.
Functions for building spin and particle number observables, with no external dependency, are added to qchem.hf.
Modified versions of general-purpose functions needed for building observables are collected in qchem.hf.observable.
Modified version of functions for converting openfermion observables to pennylane ones are collected in qchem.hf.convert.
The computational efficiency of the whole workflow is improved.

Benefits:

The new functionality covers all features available in qml.qchem, is fully differentiable and is independent of external libraries. Adding this functions to qml.qchem.hf makes the future stepts of the quantum chemistry refactoring easier.

Possible Drawbacks:
Some codes will be duplicated for 1-2 release cycles.

Related GitHub Issues:
NA

github-actions · 2022-02-03T16:10:38Z

Hello. You may have forgotten to update the changelog!
Please edit doc/releases/changelog-dev.md with:

A one-to-two sentence description of the change. You may include a small working example for new features.
A link back to this PR.
Your name (or GitHub username) in the contributors section.

codecov · 2022-02-03T16:23:31Z

Codecov Report

Merging #2164 (bb932fe) into master (d291425) will increase coverage by 0.02%.
The diff coverage is 100.00%.

@@            Coverage Diff             @@
##           master    #2164      +/-   ##
==========================================
+ Coverage   99.39%   99.41%   +0.02%     
==========================================
  Files         229      242      +13     
  Lines       17457    18258     +801     
==========================================
+ Hits        17351    18152     +801     
  Misses        106      106

Impacted Files	Coverage Δ
qchem/pennylane_qchem/qchem/hf/__init__.py	`100.00% <100.00%> (ø)`
qchem/pennylane_qchem/qchem/hf/basis_data.py	`100.00% <100.00%> (ø)`
qchem/pennylane_qchem/qchem/hf/basis_set.py	`100.00% <100.00%> (ø)`
qchem/pennylane_qchem/qchem/hf/convert.py	`100.00% <100.00%> (ø)`
qchem/pennylane_qchem/qchem/hf/dipole.py	`100.00% <100.00%> (ø)`
qchem/pennylane_qchem/qchem/hf/hamiltonian.py	`100.00% <100.00%> (ø)`
qchem/pennylane_qchem/qchem/hf/hartree_fock.py	`100.00% <100.00%> (ø)`
qchem/pennylane_qchem/qchem/hf/integrals.py	`100.00% <100.00%> (ø)`
qchem/pennylane_qchem/qchem/hf/matrices.py	`100.00% <100.00%> (ø)`
qchem/pennylane_qchem/qchem/hf/molecule.py	`100.00% <100.00%> (ø)`
... and 3 more

Continue to review full report at Codecov.

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* Add multipole moment integrals to hf

* add functions for creating observables * modify function locations * change module name to observable * change operator to observable in function names * change name of the test file * fix autograd warning * fix autograd warning * run black and modify comments * use dic to return pauli ops * modify variable names * replace return pauli function with dic * use reduce for obs multiplication * add code review comments * add more jordan wigner tests * add hydrogen test for fermionic operator * modify format in simplify

…lane into qchem_refactor

* add functions to convert openfermion obs to PL obs

…lane into qchem_refactor

josh146

@soranjh I did a quick skim through 🙂 No need to re-tag me for review.

Just wanted to double check: this is the first stage in moving HF to qchem and renaming some functions, but subsequent steps (moving functionality to new locations) is still to be done?

qchem/pennylane_qchem/__init__.py

qchem/pennylane_qchem/qchem/hf/__init__.py

qchem/pennylane_qchem/qchem/hf/convert.py

qchem/pennylane_qchem/qchem/hf/hamiltonian.py

soranjh · 2022-03-15T17:54:33Z

@soranjh I did a quick skim through slightly_smiling_face No need to re-tag me for review.

Just wanted to double check: this is the first stage in moving HF to qchem and renaming some functions, but subsequent steps (moving functionality to new locations) is still to be done?

Thanks @josh146. Yes, exactly, there will be few more PRs to fully polish qchem to its final format and then bring it inside pennylane. It is a bit easier for me to make those changes with separate PRs to master.

obliviateandsurrender

Overall looks good to me @soranjh! I just left a few minor comments.

qchem/pennylane_qchem/qchem/hf/basis_data.py

qchem/pennylane_qchem/qchem/hf/convert.py

qchem/pennylane_qchem/qchem/hf/dipole.py

qchem/tests/hf/test_dipole.py

create the new qchem subpackage

5774716

soranjh added WIP 🚧 Work-in-progress do not merge ⚠️ Do not merge the pull request until this label is removed qchem ⚛️ Related to the QChem package labels Feb 3, 2022

soranjh and others added 20 commits February 18, 2022 14:20

merge master into qchem_refactor

4fa5fb5

Add multipole moment integrals to hf (#2166)

025b33e

* Add multipole moment integrals to hf

fix codecov warning

49caf31

merge master into qchem_refactor

a4e2360

merge master into qchem_refactor

ae6f984

Add dipole moment observable to hf (#2173)

f5910fb

Add spin and particle number observables to hf (#2197)

c3ba701

merge master into qchem_refactor

7d1198b

Merge branch 'master' into qchem_refactor

02508f4

Merge branch 'master' into qchem_refactor

a50dc45

Merge branch 'qchem_refactor' of https://github.com/PennyLaneAI/penny…

c2535a5

…lane into qchem_refactor

Add functions to convert openfermion obs to PL obs (#2199)

cd71949

* add functions to convert openfermion obs to PL obs

Merge branch 'master' into qchem_refactor

70078ee

Merge branch 'qchem_refactor' of https://github.com/PennyLaneAI/penny…

35f803d

…lane into qchem_refactor

Modify the differentiable HF solver function names (#2272)

3964c78

Merge branch 'master' into qchem_refactor

0ed0541

Merge branch 'master' into qchem_refactor

796b211

Add the differentiable Hartree-Fock solver to qchem (#2301)

2521ac2

Merge branch 'master' into qchem_refactor

5e2301f

soranjh requested review from josh146, ixfoduap and obliviateandsurrender March 15, 2022 12:56

soranjh changed the title ~~[WIP] create qchem refactoring feature branch~~ Create qchem refactoring feature branch Mar 15, 2022

soranjh removed the WIP 🚧 Work-in-progress label Mar 15, 2022

Merge branch 'master' into qchem_refactor

7ace5c6

josh146 reviewed Mar 15, 2022

View reviewed changes

qchem/pennylane_qchem/__init__.py Show resolved Hide resolved

qchem/pennylane_qchem/qchem/hf/__init__.py Show resolved Hide resolved

qchem/pennylane_qchem/qchem/hf/convert.py Show resolved Hide resolved

qchem/pennylane_qchem/qchem/hf/hamiltonian.py Outdated Show resolved Hide resolved

soranjh and others added 3 commits March 15, 2022 14:31

fix pylint issues

31e9573

fix pylint issue

b81f6a2

Merge branch 'master' into qchem_refactor

1aac034

soranjh marked this pull request as ready for review March 15, 2022 18:39

obliviateandsurrender approved these changes Mar 16, 2022

View reviewed changes

qchem/pennylane_qchem/qchem/hf/basis_data.py Show resolved Hide resolved

qchem/pennylane_qchem/qchem/hf/convert.py Show resolved Hide resolved

qchem/pennylane_qchem/qchem/hf/dipole.py Show resolved Hide resolved

qchem/tests/hf/test_dipole.py Show resolved Hide resolved

fix pylint import issue

c50f4c3

ixfoduap approved these changes Mar 16, 2022

View reviewed changes

soranjh added 3 commits March 17, 2022 09:19

Merge branch 'master' into qchem_refactor

e008e19

update changelog

9e3bd43

modify changelog

ae79c06

ixfoduap approved these changes Mar 17, 2022

View reviewed changes

soranjh and others added 3 commits March 18, 2022 09:02

Merge branch 'master' into qchem_refactor

9d3713d

Merge branch 'master' into qchem_refactor

92c65d8

merge master and resolve conflict

bb932fe

soranjh merged commit 54950fb into master Mar 21, 2022

soranjh deleted the qchem_refactor branch March 21, 2022 13:55

soranjh removed the do not merge ⚠️ Do not merge the pull request until this label is removed label Mar 21, 2022

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Create qchem refactoring feature branch #2164

Create qchem refactoring feature branch #2164

soranjh commented Feb 3, 2022 •

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Create qchem refactoring feature branch #2164

Create qchem refactoring feature branch #2164

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soranjh commented Feb 3, 2022 •

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