CompositeJK Part 3: SplitJK by davpoolechem · Pull Request #2955 · psi4/psi4

davpoolechem · 2023-05-08T17:21:30Z

Description

The final step of the CompositeJK saga.

The previous PR in this chain, #2833, introduced the CompositeJK framework to Psi4, a class by which to enable arbitrary mixing and matching of different algorithms for constructing the J and K matrices separately, with front-end changes to match. The big issue with the current formulation of CompositeJK, is that every single separate J or K build algorithm in Psi4 (currently DF-DirJ, LinK, and COSX) is contained within CompositeJK itself. This runs a high risk of CompositeJK becoming monolithic, especially as more separate J/K build methods are added (e.g., CFMM).

This PR is meant to be the solution to that issue. Rather than storing every separate J or K build algorithm in CompositeJK itself, they are now implemented as derived classes of a new base class, SplitJK. SplitJK features the build_G_component member function, which derived classes of SplitJK then implement to execute their own algorithm for building one of J or K. CompositeJK is reworked to match, featuring a pair of shared_ptrs to SplitJK classes, one representing the J algorithm, and one representing the K algorithm. Actual machinery for computing J or K, as well as other functionalities such as header printing, is then done through calling corresponding functions from the SplitJK pointers.

My thought is for this PR to be added in v1.9.

User API & Changelog headlines

N/A

Dev notes & details

Implements the SplitJK class for representing algorithms that build one of J or K.
Refactors DF-DirJ, LinK, and COSX as derived classes of SplitJK.
Reworks the CompositeJK class to execute in terms of SplitJK derived classes.

Questions

Is passing the eri_computers variable to COSX::build_G_component() as an argument acceptable, even though it is unused in that function? My logic, for now, is that the SplitJK implementation allows for a universal interface for calling different SplitJK derived classes, and thus different composite algorithm combinations; but this is a case where specifically fine-tuning the input for different methods may be preferable. What does everyone think?

Checklist

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

Status

Ready for review
Ready for merge

davpoolechem · 2023-05-25T18:20:21Z

+    return esp_bound;
+}
+
+COSK::COSK(std::shared_ptr<BasisSet> primary, Options& options) : SplitJK(primary, options) {


Machinery pulled from the previous CompositeJK::common_init() function.

davpoolechem · 2023-05-25T18:21:18Z

+    return num_computed_shells_;
+}
+
+void COSK::print_header() const {


Machinery pulled from the previous CompositeJK::print_COSX_header() function.

davpoolechem · 2023-05-25T18:21:51Z

+// build the K matrix using Neeses's Chain-of-Spheres Exchange algorithm
+// algorithm is originally proposed in https://doi.org/10.1016/j.chemphys.2008.10.036
+// overlap fitting is discussed in https://doi.org/10.1063/1.3646921
+void COSK::build_G_component(std::vector<std::shared_ptr<Matrix>>& D, std::vector<std::shared_ptr<Matrix>>& K,


Machinery pulled from the previous CompositeJK::build_COSK() function.

davpoolechem · 2023-05-25T18:23:08Z

+
+namespace psi {
+
+DirectDFJ::DirectDFJ(std::shared_ptr<BasisSet> primary, std::shared_ptr<BasisSet> auxiliary, Options& options) : SplitJK(primary, options), auxiliary_(auxiliary) {


Machinery pulled from the previous CompositeJK::common_init() function.

davpoolechem · 2023-05-25T18:23:38Z

+    return num_computed_shells_;
+}
+
+void DirectDFJ::print_header() const {


Machinery pulled from the previous CompositeJK::print_DirectDFJ_header() function.

davpoolechem · 2023-05-25T18:24:12Z

+
+// build the J matrix using Weigend's integral-direct density fitting algorithm
+// algorithm is in Figure 1 of https://doi.org/10.1039/B204199P
+void DirectDFJ::build_G_component(std::vector<std::shared_ptr<Matrix>>& D, std::vector<std::shared_ptr<Matrix>>& J,


Machinery pulled from the previous CompositeJK::build_DirectDFJ() function.

davpoolechem · 2023-05-25T18:24:52Z

+
+namespace psi {
+
+LinK::LinK(std::shared_ptr<BasisSet> primary, Options& options) : SplitJK(primary, options) {


Machinery pulled from the previous CompositeJK::common_init() function.

davpoolechem · 2023-05-25T18:26:05Z

+    return num_computed_shells_;
+}
+
+void LinK::print_header() const {


Machinery pulled from the previous CompositeJK::print_linK_header() function.

davpoolechem · 2023-05-25T18:26:50Z

+
+// build the K matrix using Ochsenfelds's Linear Exchange (LinK) algorithm
+// To follow this code, compare with figure 1 of DOI: 10.1063/1.476741
+void LinK::build_G_component(std::vector<std::shared_ptr<Matrix>>& D, std::vector<std::shared_ptr<Matrix>>& K,


Machinery pulled from the previous CompositeJK::build_linK() function.

davpoolechem · 2023-05-25T18:31:07Z

    // Is the JK currently on the first SCF iteration of this SCF cycle?
    bool initial_iteration_ = true;

-    // => Density Fitting Stuff, for Direct DF-J <= //


Moved to respective SplitJK derived classes.

davpoolechem · 2023-05-25T18:31:27Z

    /// Post-iteration Incfock processing
    void incfock_postiter();

-    /// Build the coulomb (J) matrix using Direct DF-J


Moved to respective SplitJK derived classes, as build_G_component().

davpoolechem · 2023-05-25T18:31:56Z

    * type on output file
    */
    void print_header() const override;
-


Moved to corresponding SplitJK derived classes, as print_header().

davpoolechem · 2023-05-25T18:38:56Z


 namespace psi {

-Matrix compute_numeric_overlap(const DFTGrid &grid, const std::shared_ptr<BasisSet> &primary) {


Code block moved to libfock/COSK.cc.

davpoolechem · 2023-05-25T18:40:10Z


    // => Set up separate K algorithm <= //

-    // Linear Exchange (LinK)


Code block moved to libfock/LinK.cc.

davpoolechem · 2023-05-25T18:40:28Z

-            linK_ints_cutoff_ = cutoff_;
-        }
-
-    // Chain-of-Spheres Exchange (COSX)


Code block moved to libfock/COSK.cc.

davpoolechem · 2023-05-25T18:41:26Z

    }
 }

-void CompositeJK::print_DirectDFJ_header() const {


Function moved to DirectDFJ::print_header() in libfock/DirectDFJ.cc.

davpoolechem · 2023-05-25T18:41:43Z

-    }
-}
-
-void CompositeJK::print_linK_header() const {


Function moved to LinK::print_header() in libfock/LinK.cc.

davpoolechem · 2023-05-25T18:41:58Z

-    }
-}
-
-void CompositeJK::print_COSX_header() const {


Function moved to COSK::print_header() in libfock/COSK.cc.

davpoolechem · 2023-05-25T18:43:09Z


 void CompositeJK::postiterations() {}

-// build the J matrix using Weigend's integral-direct density fitting algorithm


Function moved to DirectDFJ::build_G_component() function in libfock/DirectDFJ.cc.

davpoolechem · 2023-05-25T18:43:48Z

-
-}
-
-// build the K matrix using Ochsenfelds's Linear Exchange (LinK) algorithm 


Function moved to LinK::build_G_component() function in libfock/LinK.cc.

davpoolechem · 2023-05-25T18:44:13Z

-// build the K matrix using Neeses's Chain-of-Spheres Exchange algorithm
-// algorithm is originally proposed in https://doi.org/10.1016/j.chemphys.2008.10.036 
-// overlap fitting is discussed in https://doi.org/10.1063/1.3646921
-void CompositeJK::build_COSK(std::vector<std::shared_ptr<Matrix>>& D, std::vector<std::shared_ptr<Matrix>>& K) {


Function moved to COSK::build_G_component() function in libfock/COSK.cc.

davpoolechem · 2023-05-25T18:59:18Z

All right, I shall officially open this up for review.

jturney

Looks good!

loriab added this to the Psi4 1.9 milestone May 8, 2023

loriab added the scf Involves general SCF: convergence algorithms, RHF/UHF/ROHF/CUHF... label May 8, 2023

davpoolechem force-pushed the dpoole34/compositejk-splitjk-squash branch 3 times, most recently from 2249f36 to 16ebc0e Compare May 15, 2023 13:52

davpoolechem force-pushed the dpoole34/compositejk-splitjk-squash branch 2 times, most recently from 133d799 to 44297ec Compare May 25, 2023 14:25

davpoolechem commented May 25, 2023

View reviewed changes

davpoolechem marked this pull request as ready for review May 25, 2023 18:58

David Poole added 23 commits October 2, 2023 09:12

More general LinK SplitJK impl improvements

fdc142b

Start COSX SplitJK impl

1f5cbf6

More work on COSX SplitJK impl

18001dd

Fix options processing in COSX

0cc4ff7

Fix issue that popped up with scf5

44b48c7

Some updates after rebase

7313019

Add some comments removed during rebase

05783d4

Fix up compilation issues after rebase

bd155f9

Get rid of some other issues introduced by rebase

e3391cc

Retab new files, should be easier to read

0593120

Some comment improvements

4d377f4

More cleanup and header changes to SplitJK

0d8bac0

Even more straightening out of things

05116d6

Whitespace cleanup of COSK

14d73ba

Whitespace cleanup of CompositeJK.cc

8a9ad89

FIx whitespace in DirectDFJ

8e27474

Clean whitespace in LinK.cc

83589ea

Clean whitespace in SplitJK.* files

0f4b6c9

Fix previously-changed linK-1 sample

e4e03b5

Final touches, I think

fc6d728

Add print_ conditional to LinK::print_header()

ab42d24

Add correction from rebase

fe01add

Post-rebase fixups

c6b1840

davpoolechem force-pushed the dpoole34/compositejk-splitjk-squash branch from 319c882 to c6b1840 Compare October 2, 2023 13:15

jturney approved these changes Oct 2, 2023

View reviewed changes

davpoolechem enabled auto-merge October 2, 2023 14:06

davpoolechem added this pull request to the merge queue Oct 2, 2023

Merged via the queue into psi4:master with commit 141fcf2 Oct 2, 2023

susilehtola mentioned this pull request May 17, 2026

libfock: correctness and exception-safety fixes from static-analysis audit #3396

Open

4 tasks


		namespace psi {

		DirectDFJ::DirectDFJ(std::shared_ptr<BasisSet> primary, std::shared_ptr<BasisSet> auxiliary, Options& options) : SplitJK(primary, options), auxiliary_(auxiliary) {


		namespace psi {

		LinK::LinK(std::shared_ptr<BasisSet> primary, Options& options) : SplitJK(primary, options) {


		namespace psi {

		Matrix compute_numeric_overlap(const DFTGrid &grid, const std::shared_ptr<BasisSet> &primary) {


		// => Set up separate K algorithm <= //

		// Linear Exchange (LinK)


		void CompositeJK::postiterations() {}

		// build the J matrix using Weigend's integral-direct density fitting algorithm


		}

		// build the K matrix using Ochsenfelds's Linear Exchange (LinK) algorithm

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Description

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davpoolechem commented May 25, 2023

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