Feature: LR-TDDFT for open-shell systems #5312
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mohanchen
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* do not pass matrix in OperatorLRDiag * spin-up/down nocc, nvirt, npairs * spin up/down PotHxc * move the psi wrapper into LR_Util * refactor hsolver_lr * change X from Psi to pointer in dm_trans and AX * refactor HSolverLR and remove the inheritance of HamiltLR * read/write value tool funcs * store X with ct::Tensor instead of Psi * use const ref instead of pointer for Parallel_2D * key: ULR Hamilt & tear down HSolverLR * pass spin-type to PotHxc * rebase develop and update DM * traverse states outside of act() * fix a fatal bug of AX index * remove nspin_solve * openshell support for spectrum * add parameter lr_unrestricted * fix the parallel copy of eigenvectors * enable complex spin2 and fix a parameter bug * restrict DM size within orb_rcut * remove band-traverse and recover RI-benchmark * update LR cases: cover spin2 and dav_subspace * add a test case for open-shell solver * fix compile error * minor fixes --------- Co-authored-by: Mohan Chen <mohanchen@pku.edu.cn>
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In the spin-conserving unrestricted LR-TDDFT, the eigenvectors X are expanded by spin-up/down particle-hole pairs, and the dimension of the A matrix will be doubled, consisting of 4 different operator(block)s.
To support this, The LR-TDDFT code is massively refactored:
HamiltLRno longer inherits theHamiltbase class. It has its ownhPsifunction.HSovlerLRhas been removed , leaving only thesolvefunction in namespaceLR::HSolver.Psitoct::Tensor, and the interfaces of density matrix calculation (dm and AX) are all changed to transfer bare pointers.act()interface to make the transition density matrix both "one-memory for multiple states" and "once-calculation for multiple operators".