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Merged
merged 9 commits into from
Oct 17, 2024
Merged

Remove Base class DiagH in LCAO code #5239

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f663d1f
Remove Base DiagH class of DiagoLapack
Cstandardlib Oct 15, 2024
47557b7
Remove DiagH Base class of DiagoScalapack and lcao test
Cstandardlib Oct 15, 2024
e52ff4d
Remove DiagH Base class of DiagoCusolver and lcao_cusolver_test
Cstandardlib Oct 16, 2024
b123975
Update docs in hsolver
Cstandardlib Oct 16, 2024
0e16e63
Remove Base DiagH pointer in diago_lapack_test
Cstandardlib Oct 16, 2024
15fdb28
Remove Base DiagH of DiagoElpa
Cstandardlib Oct 17, 2024
43cb5fd
Remove Base DiagH of DiagoElpaNative
Cstandardlib Oct 17, 2024
f45e1e5
Remove Base DiagH of DiagoCusolverMP
Cstandardlib Oct 17, 2024
a443202
Merge branch 'develop' into remove-diagh-lcao
haozhihan Oct 17, 2024
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6 changes: 3 additions & 3 deletions source/module_hsolver/diago_cusolver.h
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Expand Up @@ -9,9 +9,9 @@
namespace hsolver
{

// DiagoCusolver class, derived from DiagH, for diagonalization using CUSOLVER
// DiagoCusolver class for diagonalization using CUSOLVER
template <typename T>
class DiagoCusolver : public DiagH<T>
class DiagoCusolver
{
private:
// Real is the real part of the complex type T
Expand All @@ -24,7 +24,7 @@ class DiagoCusolver : public DiagH<T>
~DiagoCusolver();

// Override the diag function for CUSOLVER diagonalization
void diag(hamilt::Hamilt<T>* phm_in, psi::Psi<T>& psi, Real* eigenvalue_in) override;
void diag(hamilt::Hamilt<T>* phm_in, psi::Psi<T>& psi, Real* eigenvalue_in);

// Static variable to keep track of the decomposition state
static int DecomposedState;
Expand Down
6 changes: 3 additions & 3 deletions source/module_hsolver/diago_cusolvermp.h
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Expand Up @@ -10,7 +10,7 @@ namespace hsolver
{
// DiagoCusolverMP class, derived from DiagH, for diagonalization using CUSOLVERMP
template <typename T>
class DiagoCusolverMP : public DiagH<T>
class DiagoCusolverMP
{
private:
using Real = typename GetTypeReal<T>::type;
Expand All @@ -19,8 +19,8 @@ class DiagoCusolverMP : public DiagH<T>
DiagoCusolverMP()
{
}
// Override the diag function for CUSOLVERMP diagonalization
void diag(hamilt::Hamilt<T>* phm_in, psi::Psi<T>& psi, Real* eigenvalue_in) override;
// the diag function for CUSOLVERMP diagonalization
void diag(hamilt::Hamilt<T>* phm_in, psi::Psi<T>& psi, Real* eigenvalue_in);
};
} // namespace hsolver
#endif // __CUSOLVERMP
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6 changes: 3 additions & 3 deletions source/module_hsolver/diago_elpa.h
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Expand Up @@ -8,16 +8,16 @@ namespace hsolver
{

template <typename T>
class DiagoElpa : public DiagH<T>
class DiagoElpa
{
private:
using Real = typename GetTypeReal<T>::type;

public:
void diag(hamilt::Hamilt<T>* phm_in, psi::Psi<T>& psi, Real* eigenvalue_in) override;
void diag(hamilt::Hamilt<T>* phm_in, psi::Psi<T>& psi, Real* eigenvalue_in);
#ifdef __MPI
// diagnolization used in parallel-k case
void diag_pool(hamilt::MatrixBlock<T>& h_mat, hamilt::MatrixBlock<T>& s_mat, psi::Psi<T>& psi, Real* eigenvalue_in, MPI_Comm& comm) override;
void diag_pool(hamilt::MatrixBlock<T>& h_mat, hamilt::MatrixBlock<T>& s_mat, psi::Psi<T>& psi, Real* eigenvalue_in, MPI_Comm& comm);
MPI_Comm setmpicomm(); // set mpi comm;
static int elpa_num_thread; // need to set mpi_comm or not,-1 not,else the number of mpi needed
#endif
Expand Down
6 changes: 3 additions & 3 deletions source/module_hsolver/diago_elpa_native.h
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Expand Up @@ -8,16 +8,16 @@ namespace hsolver
{

template <typename T>
class DiagoElpaNative : public DiagH<T>
class DiagoElpaNative
{
private:
using Real = typename GetTypeReal<T>::type;

public:
void diag(hamilt::Hamilt<T>* phm_in, psi::Psi<T>& psi, Real* eigenvalue_in) override;
void diag(hamilt::Hamilt<T>* phm_in, psi::Psi<T>& psi, Real* eigenvalue_in);
#ifdef __MPI
// diagnolization used in parallel-k case
void diag_pool(hamilt::MatrixBlock<T>& h_mat, hamilt::MatrixBlock<T>& s_mat, psi::Psi<T>& psi, Real* eigenvalue_in, MPI_Comm& comm) override;
void diag_pool(hamilt::MatrixBlock<T>& h_mat, hamilt::MatrixBlock<T>& s_mat, psi::Psi<T>& psi, Real* eigenvalue_in, MPI_Comm& comm);
MPI_Comm setmpicomm(); // set mpi comm;
static int elpa_num_thread; // need to set mpi_comm or not,-1 not,else the number of mpi needed
static int lastmpinum; // last using mpi;
Expand Down
4 changes: 2 additions & 2 deletions source/module_hsolver/diago_lapack.h
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Expand Up @@ -20,13 +20,13 @@
namespace hsolver
{
template <typename T>
class DiagoLapack : public DiagH<T>
class DiagoLapack
{
private:
using Real = typename GetTypeReal<T>::type;

public:
void diag(hamilt::Hamilt<T>* phm_in, psi::Psi<T>& psi, Real* eigenvalue_in) override;
void diag(hamilt::Hamilt<T>* phm_in, psi::Psi<T>& psi, Real* eigenvalue_in);

void dsygvx_diag(const int ncol,
const int nrow,
Expand Down
6 changes: 3 additions & 3 deletions source/module_hsolver/diago_scalapack.h
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Expand Up @@ -20,15 +20,15 @@
namespace hsolver
{
template<typename T>
class DiagoScalapack : public DiagH<T>
class DiagoScalapack
{
private:
using Real = typename GetTypeReal<T>::type;
public:
void diag(hamilt::Hamilt<T>* phm_in, psi::Psi<T>& psi, Real* eigenvalue_in) override;
void diag(hamilt::Hamilt<T>* phm_in, psi::Psi<T>& psi, Real* eigenvalue_in);
#ifdef __MPI
// diagnolization used in parallel-k case
void diag_pool(hamilt::MatrixBlock<T>& h_mat, hamilt::MatrixBlock<T>& s_mat, psi::Psi<T>& psi, Real* eigenvalue_in, MPI_Comm& comm) override;
void diag_pool(hamilt::MatrixBlock<T>& h_mat, hamilt::MatrixBlock<T>& s_mat, psi::Psi<T>& psi, Real* eigenvalue_in, MPI_Comm& comm);
#endif

private:
Expand Down
4 changes: 2 additions & 2 deletions source/module_hsolver/hsolver_lcao.cpp
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Expand Up @@ -169,7 +169,7 @@ void HSolverLCAO<T, Device>::hamiltSolvePsiK(hamilt::Hamilt<T>* hm, psi::Psi<T>&
DiagoLapack<T> la;
la.diag(hm, psi, eigenvalue);
#else
ModuleBase::WARNING_QUIT("HSolverLCAO::solve", "This method of DiagH is not supported!");
ModuleBase::WARNING_QUIT("HSolverLCAO::solve", "This type of eigensolver is not supported!");
#endif
}
else
Expand Down Expand Up @@ -379,7 +379,7 @@ void HSolverLCAO<T, Device>::parakSolve(hamilt::Hamilt<T>* pHamilt,
else
{
ModuleBase::WARNING_QUIT("HSolverLCAO::solve",
"This method of DiagH for k-parallelism diagnolization is not supported!");
"This type of eigensolver for k-parallelism diagnolization is not supported!");
}
}
MPI_Barrier(MPI_COMM_WORLD);
Expand Down
2 changes: 1 addition & 1 deletion source/module_hsolver/hsolver_pw_sdft.cpp
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Expand Up @@ -33,7 +33,7 @@ void HSolverPW_SDFT::solve(hamilt::Hamilt<std::complex<double>>* pHamilt,
const std::initializer_list<std::string> _methods = {"cg", "dav", "dav_subspace", "bpcg"};
if (std::find(std::begin(_methods), std::end(_methods), this->method) == std::end(_methods))
{
ModuleBase::WARNING_QUIT("HSolverPW::solve", "This method of DiagH is not supported!");
ModuleBase::WARNING_QUIT("HSolverPW::solve", "This type of eigensolver is not supported!");
}

// part of KSDFT to get KS orbitals
Expand Down
10 changes: 6 additions & 4 deletions source/module_hsolver/test/diago_lapack_test.cpp
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Expand Up @@ -119,15 +119,15 @@ class DiagoLapackPrepare
: nlocal(nlocal), nbands(nbands), nb2d(nb2d), sparsity(sparsity), hfname(hfname),
sfname(sfname), solutionfname(solutionfname)
{
dh = new hsolver::DiagoLapack<T>;
// dh = new hsolver::DiagoLapack<T>;
}

int nlocal, nbands, nb2d, sparsity;
std::string sfname, hfname, solutionfname;
std::vector<T> h;
std::vector<T> s;
HamiltTEST<T> hmtest;
hsolver::DiagH<T>* dh = nullptr;
// hsolver::DiagH<T>* dh = nullptr;
psi::Psi<T> psi;
std::vector<double> e_solver;
std::vector<double> e_lapack;
Expand Down Expand Up @@ -200,9 +200,11 @@ class DiagoLapackPrepare

for (int i = 0; i < REPEATRUN; i++)
{
dh->diag(&hmtest, psi, e_solver.data());
hsolver::DiagoLapack<T> dh;
dh.diag(&hmtest, psi, e_solver.data());
// dh->diag(&hmtest, psi, e_solver.data());
}
delete dh;
// delete dh;
}

void read_SOLUTION()
Expand Down
22 changes: 17 additions & 5 deletions source/module_hsolver/test/diago_lcao_cusolver_test.cpp
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Expand Up @@ -74,10 +74,10 @@ class DiagoPrepare
MPI_Comm_rank(MPI_COMM_WORLD, &myrank);

if (ks_solver == "scalapack_gvx")
dh = new hsolver::DiagoScalapack<T>;
;//dh = new hsolver::DiagoScalapack<T>;
#ifdef __CUDA
else if (ks_solver == "cusolver")
dh = new hsolver::DiagoCusolver<T>;
;//dh = new hsolver::DiagoCusolver<T>;
#endif
else
{
Expand All @@ -96,7 +96,7 @@ class DiagoPrepare
std::vector<T> s;
std::vector<T> h_local;
std::vector<T> s_local;
hsolver::DiagH<T>* dh = 0;
// hsolver::DiagH<T>* dh = 0;
psi::Psi<T> psi;
std::vector<double> e_solver;
std::vector<double> e_lapack;
Expand Down Expand Up @@ -222,11 +222,23 @@ class DiagoPrepare
{
hmtest.h_local = this->h_local;
hmtest.s_local = this->s_local;
dh->diag(&hmtest, psi, e_solver.data());
if (ks_solver == "scalapack_gvx")
{
hsolver::DiagoScalapack<T> dh;
dh.diag(&hmtest, psi, e_solver.data());
}
#ifdef __CUDA
else if (ks_solver == "cusolver")
{
hsolver::DiagoCusolver<T> dh;
dh.diag(&hmtest, psi, e_solver.data());
}
#endif
// dh->diag(&hmtest, psi, e_solver.data());
}
endtime = MPI_Wtime();
hsolver_time = (endtime - starttime) / REPEATRUN;
delete dh;
// delete dh;
}

void diago_lapack()
Expand Down
24 changes: 19 additions & 5 deletions source/module_hsolver/test/diago_lcao_test.cpp
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Expand Up @@ -71,10 +71,12 @@ class DiagoPrepare
MPI_Comm_rank(MPI_COMM_WORLD, &myrank);

if (ks_solver == "scalapack_gvx")
dh = new hsolver::DiagoScalapack<T>;
;
// dh = new hsolver::DiagoScalapack<T>;
#ifdef __ELPA
else if (ks_solver == "genelpa")
dh = new hsolver::DiagoElpa<T>;
;
// dh = new hsolver::DiagoElpa<T>;
#endif
else
{
Expand All @@ -93,7 +95,7 @@ class DiagoPrepare
std::vector<T> s;
std::vector<T> h_local;
std::vector<T> s_local;
hsolver::DiagH<T>* dh = 0;
// hsolver::DiagH<T>* dh = 0;
psi::Psi<T> psi;
std::vector<double> e_solver;
std::vector<double> e_lapack;
Expand Down Expand Up @@ -219,11 +221,23 @@ class DiagoPrepare
{
hmtest.h_local = this->h_local;
hmtest.s_local = this->s_local;
dh->diag(&hmtest, psi, e_solver.data());
if (ks_solver == "scalapack_gvx")
{
hsolver::DiagoScalapack<T> dh;
dh.diag(&hmtest, psi, e_solver.data());
}
#ifdef __ELPA
else if (ks_solver == "genelpa")
{
hsolver::DiagoElpa<T> dh;
dh.diag(&hmtest, psi, e_solver.data());
}
#endif
// dh.diag(&hmtest, psi, e_solver.data());
}
endtime = MPI_Wtime();
hsolver_time = (endtime - starttime) / REPEATRUN;
delete dh;
// delete dh;
}

void diago_lapack()
Expand Down
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