refactor: remove Array_Pool in favor of std::vector<double>#7234
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dzzz2001 wants to merge 2 commits intodeepmodeling:developfrom
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refactor: remove Array_Pool in favor of std::vector<double>#7234dzzz2001 wants to merge 2 commits intodeepmodeling:developfrom
dzzz2001 wants to merge 2 commits intodeepmodeling:developfrom
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Replace ModuleBase::Array_Pool<double> — a bespoke 2D container — with contiguous std::vector<double> throughout the Ylm gradient path. Ylm::grad_rl_sph_harm now takes a flat double* (size n*3) instead of double**. Inside the function, a one-line reinterpret_cast aliases the buffer as double(*)[3] so the 120+ existing grly[lm][xyz] accesses stay untouched — memory layout and codegen are unchanged. All call sites (gint, two-center integrator, math_ylmreal, center2_orb, tests) now allocate std::vector<double>(n*3) and index as grly[lm*3+k]. In set_ddphi.cpp, the constant displ(6,3) table becomes a constexpr double[6][3] literal. array_pool.h is deleted. Co-Authored-By: Claude Opus 4.6 (1M context) <noreply@anthropic.com>
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Summary
ModuleBase::Array_Pool<double>— a bespoke 2D container — and replace every use with contiguousstd::vector<double>.Ylm::grad_rl_sph_harmto take a flatdouble*(sizen*3) instead ofdouble**. Inside the function body, a one-linereinterpret_cast<double(*)[3]>aliases the buffer so the 120+ existinggrly[lm][xyz]accesses stay untouched — memory layout and generated code are unchanged, so there is no performance impact.gint_atom,set_ddphi,two_center_integrator,math_ylmreal,center2_orb-orb11, and the two Ylm tests) to allocate a flatstd::vector<double>(n*3)and index asgrly[lm*3 + k].set_ddphi.cpp, the constantArray_Pool<double> displ(6,3)initialized element-by-element becomes aconstexpr double displ[6][3]literal — simpler and cheaper.source/source_base/array_pool.h.Why
Array_Poolwas a hand-rolled 2D container (new T[nr*nc]+ a separate row-pointer array) used only to back thedouble**parameter ofYlm::grad_rl_sph_harm. Its only consumers indexed it asarr[i][j]wherej ∈ {0,1,2}, so the row-pointer array was pure overhead with no benefit over a flatstd::vector<double>. Removing it eliminates a custom container, two raw-pointer allocations per call, and seven#include "source_base/array_pool.h"lines, while keeping memory layout and codegen identical.