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[Feature] Update LAPACK solver #6870

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[Feature] Update LAPACK solver #6870

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8 changes: 3 additions & 5 deletions source/source_hsolver/diago_lapack.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -58,7 +58,7 @@ void DiagoLapack<std::complex<double>>::diag(hamilt::Hamilt<std::complex<double>
Real* eigenvalue_in,
MPI_Comm& comm)
{
ModuleBase::TITLE("DiagoScalapack", "diag_pool");
ModuleBase::TITLE("DiagoLapack", "diag_pool");
assert(h_mat.col == s_mat.col && h_mat.row == s_mat.row && h_mat.desc == s_mat.desc);
std::vector<double> eigen(PARAM.globalv.nlocal, 0.0);
this->dsygvx_diag(h_mat.col, h_mat.row, h_mat.p, s_mat.p, eigen.data(), psi);
Expand All @@ -72,7 +72,7 @@ void DiagoLapack<std::complex<double>>::diag(hamilt::Hamilt<std::complex<double>
Real* eigenvalue_in,
MPI_Comm& comm)
{
ModuleBase::TITLE("DiagoScalapack", "diag_pool");
ModuleBase::TITLE("DiagoLapack", "diag_pool");
assert(h_mat.col == s_mat.col && h_mat.row == s_mat.row && h_mat.desc == s_mat.desc);
std::vector<double> eigen(PARAM.globalv.nlocal, 0.0);
this->zhegvx_diag(h_mat.col, h_mat.row, h_mat.p, s_mat.p, eigen.data(), psi);
Expand Down Expand Up @@ -207,9 +207,7 @@ std::pair<int, std::vector<int>> DiagoLapack<T>::zhegvx_once(const int ncol,
const int itype = 1, il = 1, iu = PARAM.inp.nbands, one = 1;
int M = 0, NZ = 0, lwork = -1, lrwork = -1, liwork = -1, info = 0;
const double abstol = 0, orfac = -1;
//Note: pzhegvx_ has a bug
// We must give vl,vu a value, although we do not use range 'V'
// We must give rwork at least a memory of sizeof(double) * 3

const double vl = 0, vu = 0;
std::vector<std::complex<double>> work(1, 0);
std::vector<double> rwork(3, 0);
Expand Down
7 changes: 6 additions & 1 deletion source/source_hsolver/hsolver_lcao.cpp
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Expand Up @@ -61,7 +61,7 @@ void HSolverLCAO<TK, Device>::solve(hamilt::Hamilt<TK>* pHamilt,
}else
#endif
if (PARAM.globalv.kpar_lcao > 1
&& (this->method == "genelpa" || this->method == "elpa" || this->method == "scalapack_gvx"))
&& (this->method == "genelpa" || this->method == "elpa" || this->method == "scalapack_gvx" || this->method == "lapack"))
{
this->parakSolve(pHamilt, psi, pes, PARAM.globalv.kpar_lcao);
} else
Expand Down Expand Up @@ -254,6 +254,11 @@ void HSolverLCAO<T, Device>::parakSolve(hamilt::Hamilt<T>* pHamilt,
DiagoScalapack<T> sa;
sa.diag_pool(hk_pool, sk_pool, psi_pool, &(pes->ekb(ik_global, 0)), k2d.POOL_WORLD_K2D);
}
else if (this->method == "lapack")
{
DiagoLapack<T> la;
la.diag_pool(hk_pool, sk_pool, psi_pool, &(pes->ekb(ik_global, 0)), k2d.POOL_WORLD_K2D);
}
#ifdef __ELPA
else if (this->method == "genelpa")
{
Expand Down
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