Feature: velocity matrix correction for meta-gga xc functionals#7391
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Feature: velocity matrix correction for meta-gga xc functionals#7391Flying-dragon-boxing wants to merge 5 commits into
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This reverts commit bed1ff6.
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Pull request overview
This PR extends the PW velocity operator used by conductivity calculations to include a meta-GGA (v_\tau)-dependent commutator contribution, enabling a corrected “velocity matrix” when meta-GGA XC functionals are selected.
Changes:
- Thread meta-GGA (v_\tau) (from
Potential::vofk_smooth) intohamilt::Velocityfrom PW and SDFT conductivity drivers. - Implement a meta-GGA velocity correction term in
Velocity::act()using real/reciprocal transforms andmeta_pw_op. - Refactor EXX inner-loop
set_psi()placement inESolver_KS_PW::iter_finish()to avoid redundant calls.
Reviewed changes
Copilot reviewed 5 out of 5 changed files in this pull request and generated 5 comments.
Show a summary per file
| File | Description |
|---|---|
| source/source_pw/module_stodft/sto_elecond.cpp | Passes vofk_smooth data (as (v_\tau)) into Velocity for STO conductivity. |
| source/source_pw/module_pwdft/op_pw_vel.h | Extends Velocity API/state to accept/store (v_\tau) and work buffers. |
| source/source_pw/module_pwdft/op_pw_vel.cpp | Implements meta-GGA commutator-based velocity correction and allocates new workspaces. |
| source/source_pw/module_pwdft/elecond.cpp | Passes vofk_smooth data (as (v_\tau)) into Velocity for KG conductivity. |
| source/source_esolver/esolver_ks_pw.cpp | Adjusts EXX set_psi() call timing in the separate-loop path. |
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| int vtau_row_ = 0; ///< number of spin channels stored in vtau_ | ||
| std::complex<FPTYPE>* porter1_ = nullptr; ///< workspace on real grid | ||
| std::complex<FPTYPE>* porter2_ = nullptr; ///< workspace on real grid / recip grid | ||
| base_device::DEVICE_CPU* ctx = {}; |
| // --------------------------------------------- | ||
| if (this->vtau_ != nullptr && this->vtau_col_ > 0 && XC_Functional::get_func_type() == 3) | ||
| { | ||
| const int current_spin = (this->vtau_row_ > 1 && psi_in->get_npol() == 2) ? this->isk[this->ik] : 0; |
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| if (this->nonlocal) | ||
| { | ||
| this->ppcell->initgradq_vnl(*this->ucell); | ||
| } | ||
| // workspace for meta-GGA correction (size follows wfcpw grids) | ||
| resmem_complex_op()(porter1_, this->wfcpw->nmaxgr); | ||
| resmem_complex_op()(porter2_, this->wfcpw->nmaxgr); |
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| // term1: ∂_id (v_tau * psi) | ||
| this->wfcpw->recip_to_real(this->ctx, bandpsi, this->porter1_, this->ik); | ||
| ModuleBase::vector_mul_vector_op<Complex, Device>()(this->vtau_col_, this->porter1_, this->porter1_, vtau_spin); | ||
| this->wfcpw->real_to_recip(this->ctx, this->porter1_, this->porter1_, this->ik); | ||
| meta_pw_op<Real, Device>()(this->ctx, |
| // fix to the velocity path by adding the missing 1/2 here: | ||
| // V_tau = -(1/2) ∇·(v_tau ∇), so | ||
| // [V_tau, r]_j = -(1/2) [ ∂_j(v_tau ψ) + v_tau ∂_j ψ ]. | ||
| // The contribution to velocity is -i times the bracket. |
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