S matrix should not cost memory when using Norm-conserving Pseudopotentials(NCPP)

[Qianruipku]

Background

When using NCPP, S matrix is a unit matrix, which, however, cost $nproc nbands nbands$-complex memories. For example, when nbands = 6000 and nproc=96, S will cost about 51.5 GB!

Describe the solution you'd like

S do not cost memories.

Task list only for developers

• [ ] Notice possible changes of behavior
• [ ] Explain the changes of codes in core modules of ESolver, HSolver, ElecState, Hamilt, Operator or Psi

Notice Possible Changes of Behavior (Reminder only for developers)

No response

Notice any changes of core modules (Reminder only for developers)

No response

Notice Possible Changes of Core Modules (Reminder only for developers)

No response

Additional Context

No response

Task list for Issue attackers (only for developers)

• [ ] Review and understand the proposed feature and its importance.
• [ ] Research on the existing solutions and relevant research articles/resources.
• [ ] Discuss with the team to evaluate the feasibility of implementing the feature.
• [ ] Create a design document outlining the proposed solution and implementation details.
• [ ] Get feedback from the team on the design document.
• [ ] Develop the feature following the agreed design.
• [ ] Write unit tests and integration tests for the feature.
• [ ] Update the documentation to include the new feature.
• [ ] Perform code review and address any issues.
• [ ] Merge the feature into the main branch.
• [ ] Monitor for any issues or bugs reported by users after the feature is released.
• [ ] Address any issues or bugs reported by users and continuously improve the feature.

[Cstandardlib]

Now DiagoIterAssist<T, Device>::diagH_subspace is only referenced in CG method to do a first pre-loop generalized eigenproblem:

// cg diag() function
if (need_subspace_ || ntry > 0)
        {
            ct::TensorMap psi_map = ct::TensorMap(psi.data(), psi_temp);
            this->subspace_func_(psi_temp, psi_map);
            psi_temp.sync(psi_map);
        }
// hsolver_pw wrapper
auto subspace_func = [hm, ngk_pointer](const ct::Tensor& psi_in, ct::Tensor& psi_out) {
            ...
            DiagoIterAssist<T, Device>::diagH_subspace(hm, psi_in_wrapper, psi_out_wrapper, eigen.data<Real>());
        };
// diagH_subspace
// evc is eigenvector block
// psi is an initial guess
void DiagoIterAssist<T, Device>::diagH_subspace(psi, evc, ...)
{
...
    { // code block to calculate hcc and scc
        // do hPsi for all bands
        pHamilt->ops->hPsi(hpsi_in);
        gemm_op<T, Device>()('C', 'N', psi.get_pointer(),hphi,  hcc);

        // do sPsi for all bands
        pHamilt->sPsi(psi.get_pointer(), sphi, dmax, dmin, nstart);
        gemm_op<T, Device>()('C', 'N', psi, sphi, scc);
    }
    // after generation of H and S matrix, diag them
    DiagoIterAssist::diagH_LAPACK(nstart, n_band, hcc, scc, nstart, en, vcc);
    { // code block to calculate evc
        gemm_op<T, Device>()('N', 'N', psi.get_pointer(), vcc, evc);
    }
}

diagH_subspace function consists of 3 parts: (we use V to represent psi block here)

1. First construct the Gram Matrix $hcc=V^THV$ and $scc=V^TSV$
2. Second Call the diagH_LAPACK (wrapper of zhegvd inside) to solve the dense projected eigenproblem $(V^THV) y =\lambda (V^TSV) y $
3. Last update eigenvector approximation block evc by doing evc = psi * vcc to extract a new set of approximations $V_{new} = Vy$ from subspace V(i.e. psi input, or initial guess space)

If initial guess V=psi is S-orthogonal, then $V^TSV$ will be identity. Therefore, we do NOT need to store overlap matrix scc, nor do we need to call generalized zhegvd, but a standard routine zheev instead.

We may need to introduce a new parameter to tell whether to assume that psi is an orthogonal set in this step.

Following parameters are needed:

PARAM.inp.use_paw
PARAM.globalv.use_uspp

I will create a new issue.