Libint2 one electron integrals #2388

andysim · 2021-12-30T18:54:01Z

Description

Adds libint2 one electron integrals. A few integrals still use the hand-written code for now, but they will be addressed in subsequent PRs, as linked below.

Todos

Add libint2 one electron integrals.
Convert all double shell loops to use Onebody object's shell pair list instead.
Convert multipole potential ints to use L2 engines or McMurchie-Davidson recursions (Implement McMurchie Davidson Integrals #2414)
Convert X2C ints to use L2 engines.
Convert AngularMomentum ints to use L2 engines. (Implement McMurchie Davidson Integrals #2414)
Delete unused hand written code for recursions and integrals. (Implement McMurchie Davidson Integrals #2414)
Document changes
Build Windows Libint2 Conda package

New Features for Release Notes

Screening of one electron integrals to improve efficiency of PCM, EFP, and embedding methods
Parallelized PCM integral computations, which are typically rate-limiting for implicit solvent SCF

Checklist

Tests added for any new features
All or relevant fraction of full tests run

Status

Ready for review
Ready for merge

JonathonMisiewicz · 2021-12-31T14:54:17Z

This PR isn't marked "ready for review." Is there anything this needs from other devs?

andysim · 2022-01-04T14:27:05Z

I may need some help building a new Windows L2 library with the extra OEI hessians; the VM that I had set up is no longer available after the IT folks kindly sent a security patch that bricked my laptop. I should be able to get Parallels running again if needed, but would appreciate help from anyone with a Windows machine.

The failure in ADCC is something I see locally too; I get ImportError: /u/andysim/anaconda3/envs/psi4dev/lib//python3.9/site-packages/../.././libmkl_sequential.so.1: undefined symbol: mkl_lapack_xzlaswp_i4, so it looks like some kind of Conda dependency problem. If I try and build ADCC instead, I get problems finding libtensorlight, which I have installed via Conda. Any clues about this are welcome, before I head down the rabbithole.

maxscheurer · 2022-01-04T14:43:20Z

Some of the adcc tests seem to work fine though? I will look into it ASAP.

jturney · 2022-01-04T14:44:01Z

I have a Windows box that I can try to build L2 on.

andysim · 2022-01-04T15:48:12Z

None of my ADCC tests are passing; all have the same problem. It's an old psi4dev Conda environment, so I should probably remake that first.

loriab · 2022-01-04T15:53:41Z

adcc/libtensorlight were among those that needed a rebuild late Nov when I moved the mkl pinning from >=2019.4,<2021 to >=2021.4,<2022. so a fresh local psi4-dev env is in order. azure should have been using new packages already, though.

maxscheurer · 2022-01-04T15:54:49Z

azure should have been using new packages already, though.

Yes, that's what I meant. On Azure, only one adcc test fails...

loriab

lgtm, though I'd treat myself as a grey checkmark on this one. delightful delta LOC.

I'll run a tests w/threading on this locally and report back.

psi4/src/psi4/libcubeprop/csg.cc

psi4/src/psi4/libmints/sointegral.cc

psi4/src/psi4/scfgrad/response.cc

psi4/src/psi4/libmints/electricfield.cc

psi4/src/psi4/libmints/nabla.cc

psi4/src/psi4/libmints/oeprop.cc

andysim · 2022-01-15T19:03:28Z

The latest CMake fix worked, so Linux is in good shape now. Before we can merge this, we'll need to make sure we have conda L2 set up correctly. We don't need the high angular momentum multipoles - I have a different strategy in mind for those. We will need the second derivatives of the one electron ints though. The lack of those hessian ints is what's causing the remaining failures on Windows.

psi4/src/psi4/libmints/electricfield.cc

maxscheurer

Found some spots where maybe #include "psi4/libmints/osrecur.h" is not needed anymore 😄

psi4/src/psi4/libmints/electricfield.h

psi4/src/psi4/libmints/kinetic.h

psi4/src/psi4/libmints/nabla.h

psi4/src/psi4/libmints/overlap.h

psi4/src/psi4/libmints/potentialint.h

psi4/src/psi4/libmints/tracelessquadrupole.h

Co-authored-by: Jonathon Misiewicz <jonathon.paul.misiewicz@emory.edu>

psi4/src/psi4/scfgrad/response.cc

JonathonMisiewicz

I feel a lot better about this, knowing that I can bug either Andy or Max on this PR if we have problems later. Please tend to the two changes I requested in this latest round, and again, reminder to coordinate with Lori on where to get L2 from, for test purposes.

maxscheurer

Thanks for addressing the comments! Once L2 conda deployment + tests are working, good to go! 🚀

zachglick

Thank you for all of the hard work! LGTM

zachglick · 2022-03-10T14:28:19Z

psi4/src/psi4/libmints/rel_potential.cc


 #define MAX(a, b) ((a) > (b) ? (a) : (b))


Suggested change

#define MAX(a, b) ((a) > (b) ? (a) : (b))

zachglick · 2022-03-10T14:36:11Z

psi4/src/psi4/libmints/pseudospectral.cc


 #define MAX(a, b) ((a) > (b) ? (a) : (b))


Suggested change

#define MAX(a, b) ((a) > (b) ? (a) : (b))

zachglick · 2022-03-10T14:57:14Z

psi4/src/psi4/libmints/tracelessquadrupole.cc


 #define MAX(a, b) ((a) > (b) ? (a) : (b))



Suggested change

#define MAX(a, b) ((a) > (b) ? (a) : (b))

* Adds .gitattributes file to normalize line endings. * Starting on libint2 overlaps * Add devcontainer stuff * Working on converting one-electron integrals to * Full ctests passing at this point * Fixes for Pytests. All tests pass now. * Remove buggy Pseudospectral derivs, GShell functions * Make compute_pair private again * Fix and parallelize PCM integrals * Get correct l2 library when testing - to be reverted later * Remove Git setup files * Get L2 from the right repo * Remove buffer call from one body ints * Fix syntax in matrix header * Correct for antisymmetric operators in onebody compute method * Make sure CMake applies same standard to all L2 files * Add Lori suggestions and docs, remove more physconst includes * Use make_unique in one electron ints * Use libint2 for relativistic potential ints * Fix PCM with GCC * Update azure-pipelines-windows.yml * Update psi4/src/psi4/libmints/dipole.cc Co-authored-by: Jonathon Misiewicz <jonathon.paul.misiewicz@emory.edu> * Update psi4/src/psi4/libmints/dipole.cc Co-authored-by: Jonathon Misiewicz <jonathon.paul.misiewicz@emory.edu> * Update doc/sphinxman/source/prog_integrals.rst Co-authored-by: Jonathon Misiewicz <jonathon.paul.misiewicz@emory.edu> * Update doc/sphinxman/source/prog_integrals.rst * Update doc/sphinxman/source/prog_integrals.rst Co-authored-by: Jonathon Misiewicz <jonathon.paul.misiewicz@emory.edu> * Update doc/sphinxman/source/prog_integrals.rst * Use pairlist for gradient and hessian integrals * Add more docs * Fix test_mints pytest * Apply changes requested in reviews * Remove test of ADC with symmetry * Small review comments * Add Lori's suggested test fix * Update meta.yaml Co-authored-by: Justin Turney <justin.turney@gmail.com> Co-authored-by: Lori A. Burns <lori.burns@gmail.com> Co-authored-by: Jonathon Misiewicz <jonathon.paul.misiewicz@emory.edu>

adreasnow · 2022-05-21T03:09:05Z

Thank you so much for this guys! This has been a real sticking point for me for a lot of applications of Psi4.

andysim changed the title ~~Libint2 one electron integrals [WIP~~ Libint2 one electron integrals [WIP] Dec 30, 2021

andysim force-pushed the Docker-VSCode branch from ff37316 to e5177cf Compare January 5, 2022 15:31

loriab approved these changes Jan 7, 2022

View reviewed changes

This was referenced Jan 8, 2022

c++17 #2392

Merged

Fails to find libint2 #2398

Open

jturney and others added 15 commits January 13, 2022 12:22

Adds .gitattributes file to normalize line endings.

a2269db

Starting on libint2 overlaps

67138c4

Add devcontainer stuff

9eb6bf7

Working on converting one-electron integrals to

3150f8d

Full ctests passing at this point

d62e566

Fixes for Pytests. All tests pass now.

fba5ef6

Remove buggy Pseudospectral derivs, GShell functions

75f9bff

Make compute_pair private again

abff9ae

Fix and parallelize PCM integrals

91731f8

Get correct l2 library when testing - to be reverted later

c0b1ce0

Remove Git setup files

245d07b

Get L2 from the right repo

33faa9b

Remove buffer call from one body ints

b170847

Fix syntax in matrix header

b9d79e0

Correct for antisymmetric operators in onebody compute method

f35c00a

andysim force-pushed the Docker-VSCode branch from d892a48 to f35c00a Compare January 13, 2022 20:49

Make sure CMake applies same standard to all L2 files

ceb23e9

maxscheurer reviewed Feb 7, 2022

View reviewed changes

psi4/src/psi4/libmints/electricfield.cc Show resolved Hide resolved

maxscheurer reviewed Feb 7, 2022

View reviewed changes

loriab mentioned this pull request Feb 15, 2022

Libint2 2022 Strategy #2442

Open

loriab and others added 7 commits February 15, 2022 00:35

Update psi4/src/psi4/libmints/dipole.cc

0964c6f

Co-authored-by: Jonathon Misiewicz <jonathon.paul.misiewicz@emory.edu>

Update psi4/src/psi4/libmints/dipole.cc

c4cbd63

Co-authored-by: Jonathon Misiewicz <jonathon.paul.misiewicz@emory.edu>

Update doc/sphinxman/source/prog_integrals.rst

9618a5d

Co-authored-by: Jonathon Misiewicz <jonathon.paul.misiewicz@emory.edu>

Update doc/sphinxman/source/prog_integrals.rst

ccc6cd7

Update doc/sphinxman/source/prog_integrals.rst

5a551f9

Co-authored-by: Jonathon Misiewicz <jonathon.paul.misiewicz@emory.edu>

Update doc/sphinxman/source/prog_integrals.rst

848f4db

Use pairlist for gradient and hessian integrals

8cffa2e

andysim changed the title ~~Libint2 one electron integrals [WIP]~~ Libint2 one electron integrals Feb 17, 2022

loriab reviewed Feb 22, 2022

View reviewed changes

psi4/src/psi4/scfgrad/response.cc Outdated Show resolved Hide resolved

andysim added 3 commits February 22, 2022 14:34

Add more docs

c4db2cc

Fix test_mints pytest

8767c94

Apply changes requested in reviews

98ded4c

JonathonMisiewicz approved these changes Mar 2, 2022

View reviewed changes

maxscheurer approved these changes Mar 2, 2022

View reviewed changes

andysim added 5 commits March 2, 2022 23:21

Merge branch 'master' of github.com:psi4/psi4 into Docker-VSCode

3dd6b10

Remove test of ADC with symmetry

f9acd35

Small review comments

ae84e21

Merge branch 'master' of github.com:psi4/psi4 into Docker-VSCode

fbb4dd0

Add Lori's suggested test fix

e800217

zachglick approved these changes Mar 10, 2022

View reviewed changes

Update meta.yaml

652134a

loriab merged commit 9f7b865 into psi4:master Mar 11, 2022

hokru mentioned this pull request Mar 22, 2022

Parallel Scaling of Libint2 One-Electron Integrals #2491

Closed

loriab added the Libint2 label Mar 23, 2022

mfherbst mentioned this pull request Nov 7, 2022

Implement interface with pyddx #2767

Merged

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Libint2 one electron integrals #2388

Libint2 one electron integrals #2388

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Libint2 one electron integrals #2388

Libint2 one electron integrals #2388

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andysim commented Dec 30, 2021 • edited Loading

Description

Todos

New Features for Release Notes

Checklist

Status

JonathonMisiewicz commented Dec 31, 2021 • edited Loading

andysim commented Jan 4, 2022

maxscheurer commented Jan 4, 2022

jturney commented Jan 4, 2022

andysim commented Jan 4, 2022

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adreasnow commented May 21, 2022 • edited Loading

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