(Anti)symmetrization operators include normalization to ensure idempotency by ABesharat · Pull Request #464 · ValeevGroup/SeQuant

ABesharat · 2026-01-20T16:05:56Z

This PR fixed normalization factor (nf) issue (symbolically and numerically) for A and S operators, making them consistent with the SeQuant manuscript.
now S has nf = 1/factorial(ket_size)
and A has nf = 1/(factorial(ket_size) * factorial(bra_size))

Affected functions:
expand_A_op
symmetrize_expr
S_maps
closed_shell_CC_spintrace_v1 and v2
column_symmetrize_ta and btas
particle_antisymmetrize_ta and btas

and their corresponding tests (test_spin.cpp, test_eval_ta.cpp, test_eval_btas.cpp)

…azam/feature/addNormFactor

…is, and a test

…azam/feature/addNormFactor

…mFactor # Conflicts: # SeQuant/core/eval/result.hpp

Copilot

Pull request overview

This pull request fixes the normalization factor implementation for A (antisymmetrizer) and S (symmetrizer) operators to align with the SeQuant manuscript. The key changes are:

Purpose:

S operators now have normalization factor nf = 1/factorial(ket_size)
A operators now have normalization factor nf = 1/(factorial(bra_size) * factorial(ket_size))

Changes:

Updated symbolic expansion functions (expand_A_op, symmetrize_expr, S_maps) to apply the new normalization factors
Updated numerical evaluation functions (column_symmetrize_ta/btas, particle_antisymmetrize_ta/btas) to apply matching normalization
Updated the tensor::A() function to pre-multiply by factorial to compensate for normalization in expansion
Updated all affected tests to reflect the new expected values
Removed the factorize_S function from the codebase
Removed unnecessary normalization code from closed_shell_CC_spintrace_v2

Reviewed changes

Copilot reviewed 9 out of 9 changed files in this pull request and generated 3 comments.

Show a summary per file

File	Description
tests/unit/test_spin.cpp	Updated test expectations for A and S operator expansions with new normalization factors; added new test cases for symmetrization
tests/unit/test_mbpt.cpp	Updated latex output expectations for operator tensor forms; added test for S operator action
tests/unit/test_eval_ta.cpp	Updated numerical tests for antisymmetrization and symmetrization with correct normalization factors
tests/unit/test_eval_btas.cpp	Updated numerical tests for antisymmetrization with correct normalization factors
SeQuant/domain/mbpt/spin.hpp	Removed declaration of `factorize_S` function
SeQuant/domain/mbpt/spin.cpp	Added normalization factor application in `expand_A_op`, `symmetrize_expr`, and `S_maps`; removed `factorize_S` implementation; removed redundant normalization from `closed_shell_CC_spintrace_v2`
SeQuant/domain/mbpt/op.cpp	Added factorial multiplication to `tensor::A()` function; added spinfree basis validation to `tensor::S()`
SeQuant/core/eval/backends/tiledarray/result.hpp	Added normalization factor application in `column_symmetrize_ta` and `particle_antisymmetrize_ta`
SeQuant/core/eval/backends/btas/result.hpp	Added normalization factor application in `column_symmetrize_btas` and `particle_antisymmetrize_btas`

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tests/unit/test_spin.cpp

SeQuant/domain/mbpt/spin.cpp

tests/unit/test_spin.cpp

SeQuant/domain/mbpt/op.cpp

SeQuant/domain/mbpt/spin.cpp

tests/unit/test_spin.cpp

tests/unit/test_mbpt.cpp

…onal to constant

SeQuant/domain/mbpt/op.cpp

Copilot

Pull request overview

Copilot reviewed 11 out of 11 changed files in this pull request and generated 5 comments.

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SeQuant/domain/mbpt/utils.cpp

tests/unit/test_spin.cpp

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Pull request overview

Copilot reviewed 11 out of 11 changed files in this pull request and generated 10 comments.

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Copilot · 2026-01-26T00:26:15Z

tests/unit/test_spin.cpp

-            "g{a_1,a_3;a_4,a_5}:N-C-S * t{a_2,a_4,a_5;i_3,i_1,i_2}:N-C-S - 4 "
+            "  8 g{a_1,a_2;a_4,a_5}:N-C-S * t{a_3,a_4,a_5;i_3,i_1,i_2}:N-C-S + "
+            "2"
+            "g{a_1,a_2;a_4,a_5}:N-C-S * t{a_3,a_4,a_5;i_2,i_3,i_1}:N-C-S - 4"


Missing space after "4" in the expected result string. Should be "4 " for consistency.

Suggested change

"g{a_1,a_2;a_4,a_5}:N-C-S * t{a_3,a_4,a_5;i_2,i_3,i_1}:N-C-S - 4"

"g{a_1,a_2;a_4,a_5}:N-C-S * t{a_3,a_4,a_5;i_2,i_3,i_1}:N-C-S - 4 "

Copilot · 2026-01-26T00:26:16Z

tests/unit/test_spin.cpp

            "g{a_1,a_3;a_4,a_5}:N-C-S * t{a_2,a_4,a_5;i_2,i_3,i_1}:N-C-S - 4 "
            "g{a_2,a_3;a_4,a_5}:N-C-S * t{a_1,a_4,a_5;i_3,i_2,i_1}:N-C-S + 2 "
-            "g{a_1,a_2;a_4,a_5}:N-C-S * t{a_3,a_4,a_5;i_1,i_2,i_3}:N-C-S + 2 "
+            "g{a_1,a_2;a_4,a_5}:N-C-S * t{a_3,a_4,a_5;i_1,i_2,i_3}:N-C-S + 2"


Missing space after "2" in the expected result string. Should be "2 " for consistency.

Suggested change

"g{a_1,a_2;a_4,a_5}:N-C-S * t{a_3,a_4,a_5;i_1,i_2,i_3}:N-C-S + 2"

"g{a_1,a_2;a_4,a_5}:N-C-S * t{a_3,a_4,a_5;i_1,i_2,i_3}:N-C-S + 2 "

Copilot · 2026-01-26T00:26:16Z

tests/unit/test_spin.cpp

        EquivalentTo(
-            "8 g{a_1,a_2;a_4,a_5}:N-C-S * t{a_3,a_4,a_5;i_3,i_1,i_2}:N-C-S + "
-            "2 "
+            "8 g{a_1,a_2;a_4,a_5}:N-C-S * t{a_3,a_4,a_5;i_3,i_1,i_2}:N-C-S + 2"


Missing space after "2" in the expected result string. Should be "2 " for consistency.

Suggested change

"8 g{a_1,a_2;a_4,a_5}:N-C-S * t{a_3,a_4,a_5;i_3,i_1,i_2}:N-C-S + 2"

"8 g{a_1,a_2;a_4,a_5}:N-C-S * t{a_3,a_4,a_5;i_3,i_1,i_2}:N-C-S + 2 "

Copilot · 2026-01-26T00:26:16Z

tests/unit/test_spin.cpp

+            "g{a_1,a_2;a_4,a_5}:N-C-S * t{a_3,a_4,a_5;i_2,i_1,i_3}:N-C-S - 4"
+            "g{a_2,a_3;a_4,a_5}:N-C-S * t{a_1,a_4,a_5;i_2,i_1,i_3}:N-C-S+ 2 "


Missing spaces after numbers in multiple places in the expected result string. Lines 1141, 1142, 1145, and 1146 are missing spaces after "4". This should be consistent with proper spacing like "4 g{..." instead of "4g{...".

SeQuant/domain/mbpt/spin.cpp

Copilot · 2026-01-26T00:26:17Z

tests/unit/test_spin.cpp

-            "g{a_1,a_3;a_4,a_5}:N-C-S * t{a_2,a_4,a_5;i_3,i_1,i_2}:N-C-S - 4 "
+            "  8 g{a_1,a_2;a_4,a_5}:N-C-S * t{a_3,a_4,a_5;i_3,i_1,i_2}:N-C-S + "
+            "2"
+            "g{a_1,a_2;a_4,a_5}:N-C-S * t{a_3,a_4,a_5;i_2,i_3,i_1}:N-C-S - 4"


Missing space after "2" in the expected result string. Should be "2 " for consistency with the surrounding lines.

Copilot · 2026-01-26T00:26:17Z

tests/unit/test_spin.cpp

-            "g{a_2,a_3;a_4,a_5}:N-C-S * t{a_1,a_4,a_5;i_2,i_3,i_1}:N-C-S - 4 "
-            "g{a_1,a_2;a_4,a_5}:N-C-S * t{a_3,a_4,a_5;i_1,i_3,i_2}:N-C-S - 4 "
+            "g{a_2,a_3;a_4,a_5}:N-C-S * t{a_1,a_4,a_5;i_2,i_3,i_1}:N-C-S - 4"
+            "g{a_1,a_2;a_4,a_5}:N-C-S * t{a_3,a_4,a_5;i_1,i_3,i_2}:N-C-S - 4"


Missing spaces after numbers in the expected result string. Should be "4 " instead of "4" for consistency.

Suggested change

"g{a_1,a_2;a_4,a_5}:N-C-S * t{a_3,a_4,a_5;i_1,i_3,i_2}:N-C-S - 4"

"g{a_1,a_2;a_4,a_5}:N-C-S * t{a_3,a_4,a_5;i_1,i_3,i_2}:N-C-S - 4 "

Copilot · 2026-01-26T00:26:17Z

tests/unit/test_spin.cpp

+#include <range/v3/view/interface.hpp>
+#include <range/v3/view/transform.hpp>
+#include <range/v3/view/view.hpp>


The added includes for range-v3 view headers (interface.hpp, transform.hpp, view.hpp) on lines 33-35 may be redundant since line 32 already includes "range/v3/all.hpp" which should transitively include these headers. Consider removing these specific includes to reduce compilation dependencies unless they're needed for some specific reason.

Copilot · 2026-01-26T00:26:18Z

SeQuant/domain/mbpt/spin.cpp

+  Tensor A = expr.is<Sum>() ? expr->at(0)->at(0)->as<Tensor>()
+                            : expr->at(0)->as<Tensor>();


The use of 'expr.is()' without checking if expr is nullptr could be problematic. Consider using 'expr->is()' for consistency with the rest of the codebase, or ensure that expr is never null at this point.

Copilot · 2026-01-26T00:26:18Z

tests/unit/test_spin.cpp

+            "2"
+            "g{a_1,a_2;a_4,a_5}:N-C-S * t{a_3,a_4,a_5;i_2,i_3,i_1}:N-C-S - 4"


There is inconsistent spacing in this expected result string. Line 1105 has "2" at the end without a space after it, while other lines have proper spacing. This should be "2 " or aligned consistently with the rest of the string for better readability.

ABesharat added 14 commits January 14, 2026 01:09

add nf to eval_symm and antisymm

db8a1c4

cancel the factor of A operator

4f2bdaa

test_mbpt: remove the redundant factor for A

60b40a7

test_mbpt: remove the redundant factor affected from A

a7b1c61

add normalization factors, remove factorize_S, fix test_spin

92d99e2

make compute-nns compact

ae2bb57

Merge branch 'azam/feature/hardcoded_biorthogonal_coefficients' into …

9c56233

…azam/feature/addNormFactor

include math.hpp for factorial

ac36e50

fix some tests, remove debug logging

9b6a78b

add runtime check to ensure S operator is used only with spinfree bas…

e08784e

…is, and a test

Merge branch 'azam/feature/hardcoded_biorthogonal_coefficients' into …

022e193

…azam/feature/addNormFactor

using scalar_type

69515e8

Merge branch 'azam/feature/hardcoded_biorthogonal_coefficients' into …

825f241

…azam/feature/addNormFactor

using numeric type for consistency

88535ca

ABesharat force-pushed the azam/feature/addNormFactor branch from 9c92c78 to 88535ca Compare January 21, 2026 17:15

ABesharat and others added 5 commits January 21, 2026 13:10

fix the type

a8255ef

Merge remote-tracking branch 'origin/master' into azam/feature/addNor…

2ea9f1b

…mFactor # Conflicts: # SeQuant/core/eval/result.hpp

add normalization factors to symm and antisymm

ec6d1e3

add the required include

bd063bc

Merge branch 'master' into azam/feature/addNormFactor

fdbba43

evaleev requested a review from Copilot January 24, 2026 19:25

Copilot started reviewing on behalf of evaleev January 24, 2026 19:26 View session

Copilot AI reviewed Jan 24, 2026

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ajay-mk reviewed Jan 24, 2026

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ABesharat added 6 commits January 24, 2026 16:53

cache S tensor in v2, scale nf vs append without conversion from rati…

908b14e

…onal to constant

remove extra check

66c9f64

fix copilot suggestions and redundant constants

25ebffc

add a comment for A operator

944881d

cancel out the prefactor for S operator

80b77ce

uncomment the check

1db35a9

[unit] amend 92d99e2

0c1e41a

evaleev reviewed Jan 25, 2026

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evaleev reviewed Jan 25, 2026

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evaleev added 4 commits January 25, 2026 16:04

fix normalization in open_shell_P_op_vector

cd01964

mbpt::lst: commutator_rank=0 is OK

5846bfb

support open_shell_CC_spintrace(Product)

cc81d01

[bliss] hush unused warning

a18d5f6

evaleev force-pushed the azam/feature/addNormFactor branch from e2b4ef7 to a18d5f6 Compare January 25, 2026 21:05

{op::tensor,op}::S can work with arbitrary SPBasis

62d6a86

evaleev requested a review from Copilot January 25, 2026 22:43

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Copilot AI reviewed Jan 25, 2026

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evaleev changed the title ~~Azam/feature/add-normalization-factor~~ (Anti)symmetrization operators include normalization to ensure idempotency Jan 26, 2026

evaleev requested a review from Copilot January 26, 2026 00:21

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evaleev marked this pull request as ready for review January 26, 2026 00:24

Copilot AI reviewed Jan 26, 2026

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evaleev merged commit 1660274 into master Jan 26, 2026
28 checks passed

evaleev deleted the azam/feature/addNormFactor branch January 26, 2026 02:22

	"g{a_1,a_2;a_4,a_5}:N-C-S * t{a_3,a_4,a_5;i_2,i_3,i_1}:N-C-S - 4"
	"g{a_1,a_2;a_4,a_5}:N-C-S * t{a_3,a_4,a_5;i_2,i_3,i_1}:N-C-S - 4 "

	"8 g{a_1,a_2;a_4,a_5}:N-C-S * t{a_3,a_4,a_5;i_3,i_1,i_2}:N-C-S + 2"
	"8 g{a_1,a_2;a_4,a_5}:N-C-S * t{a_3,a_4,a_5;i_3,i_1,i_2}:N-C-S + 2 "

		"g{a_1,a_2;a_4,a_5}:N-C-S * t{a_3,a_4,a_5;i_2,i_1,i_3}:N-C-S - 4"
		"g{a_2,a_3;a_4,a_5}:N-C-S * t{a_1,a_4,a_5;i_2,i_1,i_3}:N-C-S+ 2 "

		Tensor A = expr.is<Sum>() ? expr->at(0)->at(0)->as<Tensor>()
		: expr->at(0)->as<Tensor>();

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