feat(shielding): Implement Exact STO Integrals and Accuracy Benchmarks#18

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TKanX merged 39 commits into

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feature/17-implement-exact-sto-integrals-precision-benchmarks

Dec 22, 2025

Commits on Dec 21, 2025

chore(package): Add dependency 'sto-ns' version 0.1.0
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chore(package): Update toml dependency version to 0.9.8
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feat(solver): Add basis type configuration for Coulomb integrals in SolverOptions
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refactor(math): Remove unused constants and shielding modules
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feat(shielding): Add fundamental physical and mathematical constants for unit conversions
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feat(shielding): Implement exact two-center Coulomb integrals for ns Slater-type orbitals
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feat(shielding): Implement Gaussian-Type Orbital approximation for screened Coulomb interactions
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feat(shielding): Add module for calculating screened Coulomb interactions with GTO and STO integrals
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test(shielding): Add unit tests for exact two-center Coulomb integrals
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fix(shielding): Update fitting coefficients for GTO approximation to improve accuracy
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fix(shielding): Optimize compute_screened_potential function for improved performance
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test(shielding): Add unit tests for Slater exponent and Gaussian exponent calculations
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refactor(solver): Remove redundant documentation for QEqSolver and SolverOptions
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feat(solver): Implement thread-safe matrix access for parallel filling in QEqSolver
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test(solver): Add unit tests for H2, HF, and water molecule charge calculations
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feat(lib): Add BasisType to public exports for enhanced solver functionality
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test(integration): Implement group testing functionality with error reporting
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test(integration): Add group tests for alkali halides and CO2 with precision benchmarks
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test(integration): Implement hydrogen molecule group tests with precision benchmarks
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test(integration): Enhance error handling in group test solver
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chore(package): Update sto-ns to version 0.1.1 for improved functionality
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fix(data): Correct lithium radius value in atomic parameters
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feat(solver): Add damping strategy options for SCF iterations
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fix(solver): Clamp hydrogen charges to improve stability in SCF iterations
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feat(solver): Implement damping strategy for charge equilibration iterations
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test(solver): Update test parameters to ensure convergence in QEqSolver tests
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feat(solver): Expose DampingStrategy in public API for enhanced solver configuration
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test(integration): Add NaCl cluster test cases for monomer, dimer, and tetramer structures
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test(integration): Implement polymer chain and Ala-His-Ala structure generation with associated tests
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test(integration): Adjust formatting in group test output for better readability
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Commits on Dec 22, 2025