add generalized eigenvalue test for diago_cg_float_test#7408
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Pull request overview
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Adds support in the test mock Hamiltonian for a diagonal overlap matrix (S) to exercise generalized eigenproblem paths in the CG float tests.
Changes:
- Introduced diagonal S storage in
DIAGOTESTand applied it inHamiltPW::sPsi. - Added a LAPACK-based reference solver for the diagonal-S generalized eigenproblem.
- Added a new parametrized test that generates a positive diagonal S and compares eigenvalues.
Reviewed changes
Copilot reviewed 2 out of 2 changed files in this pull request and generated 6 comments.
| File | Description |
|---|---|
| source/source_hsolver/test/diago_mock.h | Adds global diagonal-S vectors and updates sPsi to apply S to psi. |
| source/source_hsolver/test/diago_cg_float_test.cpp | Adds generalized-eigen LAPACK reference and a new test covering non-identity diagonal S. |
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| // diagonal representation of overlap (S) for simple mock of generalized eigenproblem | ||
| // if empty, sPsi will treat S as identity | ||
| std::vector<double> sdiag_d; // for double / complex<double> | ||
| std::vector<std::complex<float> > sdiag_f; | ||
| std::vector<std::complex<double>> sdiag; |
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| if (DIAGOTEST::sdiag_d.size() < static_cast<size_t>(nrow)) { | ||
| DIAGOTEST::sdiag_d.assign(nrow, 1.0); // 默认单位 S | ||
| } | ||
| for (int v = 0; v < nbands; ++v) { | ||
| for (int i = 0; i < nrow; ++i) { | ||
| size_t idx = static_cast<size_t>(v) * nrow + i; | ||
| spsi[idx] = psi_in[idx] * DIAGOTEST::sdiag_d[i]; | ||
| } | ||
| } |
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| void lapackGeneralEigen(int &npw, std::vector<std::complex<float>> &hm, const std::vector<std::complex<float>> &sdiag, float *e, bool outtime = false) | ||
| { | ||
| // build transformed matrix tmp = S^{-1/2} H S^{-1/2} | ||
| std::vector<std::complex<float>> tmp(npw * npw); | ||
| for (int i = 0; i < npw; ++i) { | ||
| std::complex<float> si = std::sqrt(sdiag[i]); | ||
| for (int j = 0; j < npw; ++j) { | ||
| std::complex<float> sj = std::sqrt(sdiag[j]); | ||
| tmp[i * npw + j] = hm[i * npw + j] / (si * sj); | ||
| } | ||
| } |
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| cheev_(&tmp_c1, &tmp_c2, &npw, tmp.data(), &npw, e, work2, &lwork, rwork, &info); | ||
| end = clock(); | ||
| if (outtime) std::cout << "Lapack General Run time: " << (float)(end - start) / CLOCKS_PER_SEC << " S" << std::endl; |
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| // 生成正定对角 S（范围 0.5..1.5） | ||
| DIAGOTEST::sdiag_f.resize(dcp.npw); | ||
| std::default_random_engine eng(123); | ||
| std::uniform_real_distribution<float> ud(0.5f, 1.5f); | ||
| for (int i = 0; i < dcp.npw; ++i) DIAGOTEST::sdiag_f[i] = std::complex<float>(ud(eng), 0.0f); |
| { | ||
| spsi[i] = psi_in[i]; | ||
| if (DIAGOTEST::sdiag_d.size() < static_cast<size_t>(nrow)) { | ||
| DIAGOTEST::sdiag_d.assign(nrow, 1.0); // 默认单位 S |
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Unit Tests and/or Case Tests for my changes
What's changed?
Any changes of core modules? (ignore if not applicable)