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Fix: boost Davidson by removal of useless scc #4874

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Merged
merged 3 commits into from
Oct 23, 2024
Merged

Fix: boost Davidson by removal of useless scc #4874

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1dba84c
Fix: remove useless scc in davidson to boost algorithm
Cstandardlib Aug 3, 2024
c1def26
Merge branch 'develop' into remove-useless-scc
haozhihan Oct 23, 2024
496422a
Merge branch 'develop' into remove-useless-scc
Cstandardlib Oct 23, 2024
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66 changes: 33 additions & 33 deletions source/module_hsolver/diago_david.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -99,8 +99,8 @@ DiagoDavid<T, Device>::DiagoDavid(const Real* precondition_in,
setmem_complex_op()(this->ctx, this->hcc, 0, nbase_x * nbase_x);

// scc(nbase_x, nbase_x); // Overlap on the reduced basis
resmem_complex_op()(this->ctx, this->scc, nbase_x * nbase_x, "DAV::scc");
setmem_complex_op()(this->ctx, this->scc, 0, nbase_x * nbase_x);
// resmem_complex_op()(this->ctx, this->scc, nbase_x * nbase_x, "DAV::scc");
// setmem_complex_op()(this->ctx, this->scc, 0, nbase_x * nbase_x);

// vcc(nbase_x, nbase_x); // Eigenvectors of hcc
resmem_complex_op()(this->ctx, this->vcc, nbase_x * nbase_x, "DAV::vcc");
Expand Down Expand Up @@ -135,7 +135,7 @@ DiagoDavid<T, Device>::~DiagoDavid()
delmem_complex_op()(this->ctx, this->hpsi);
delmem_complex_op()(this->ctx, this->spsi);
delmem_complex_op()(this->ctx, this->hcc);
delmem_complex_op()(this->ctx, this->scc);
// delmem_complex_op()(this->ctx, this->scc);
delmem_complex_op()(this->ctx, this->vcc);
delmem_complex_op()(this->ctx, this->lagrange_matrix);
base_device::memory::delete_memory_op<Real, base_device::DEVICE_CPU>()(this->cpu_ctx, this->eigenvalue);
Expand Down Expand Up @@ -661,27 +661,27 @@ void DiagoDavid<T, Device>::cal_elem(const int& dim,
hcc + nbase, // notconv * (nbase + notconv)
nbase_x);
// scc[nbase] = basis[nbase]' * spsi
gemm_op<T, Device>()(this->ctx,
'C',
'N',
notconv,
nbase + notconv,
dim,
this->one,
basis + dim*nbase, // dim * notconv
dim,
spsi, // dim * (nbase + notconv)
dim,
this->zero,
scc + nbase, // notconv * (nbase + notconv)
nbase_x);
// gemm_op<T, Device>()(this->ctx,
// 'C',
// 'N',
// notconv,
// nbase + notconv,
// dim,
// this->one,
// basis + dim*nbase, // dim * notconv
// dim,
// spsi, // dim * (nbase + notconv)
// dim,
// this->zero,
// scc + nbase, // notconv * (nbase + notconv)
// nbase_x);


#ifdef __MPI
if (diag_comm.nproc > 1)
{
matrixTranspose_op<T, Device>()(this->ctx, nbase_x, nbase_x, hcc, hcc);
matrixTranspose_op<T, Device>()(this->ctx, nbase_x, nbase_x, scc, scc);
// matrixTranspose_op<T, Device>()(this->ctx, nbase_x, nbase_x, scc, scc);

auto* swap = new T[notconv * nbase_x];
syncmem_complex_op()(this->ctx, this->ctx, swap, hcc + nbase * nbase_x, notconv * nbase_x);
Expand All @@ -697,12 +697,12 @@ void DiagoDavid<T, Device>::cal_elem(const int& dim,
else {
MPI_Reduce(swap, hcc + nbase * nbase_x, notconv * nbase_x, MPI_DOUBLE_COMPLEX, MPI_SUM, 0, diag_comm.comm);
}
syncmem_complex_op()(this->ctx, this->ctx, swap, scc + nbase * nbase_x, notconv * nbase_x);
// syncmem_complex_op()(this->ctx, this->ctx, swap, scc + nbase * nbase_x, notconv * nbase_x);
if (base_device::get_current_precision(swap) == "single") {
MPI_Reduce(swap, scc + nbase * nbase_x, notconv * nbase_x, MPI_COMPLEX, MPI_SUM, 0, diag_comm.comm);
// MPI_Reduce(swap, scc + nbase * nbase_x, notconv * nbase_x, MPI_COMPLEX, MPI_SUM, 0, diag_comm.comm);
}
else {
MPI_Reduce(swap, scc + nbase * nbase_x, notconv * nbase_x, MPI_DOUBLE_COMPLEX, MPI_SUM, 0, diag_comm.comm);
// MPI_Reduce(swap, scc + nbase * nbase_x, notconv * nbase_x, MPI_DOUBLE_COMPLEX, MPI_SUM, 0, diag_comm.comm);
}
}
delete[] swap;
Expand All @@ -711,7 +711,7 @@ void DiagoDavid<T, Device>::cal_elem(const int& dim,
// Parallel_Reduce::reduce_complex_double_pool( scc + nbase * nbase_x, notconv * nbase_x );

matrixTranspose_op<T, Device>()(this->ctx, nbase_x, nbase_x, hcc, hcc);
matrixTranspose_op<T, Device>()(this->ctx, nbase_x, nbase_x, scc, scc);
// matrixTranspose_op<T, Device>()(this->ctx, nbase_x, nbase_x, scc, scc);
}
#endif

Expand Down Expand Up @@ -881,44 +881,44 @@ void DiagoDavid<T, Device>::refresh(const int& dim,

setmem_complex_op()(this->ctx, hcc, 0, nbase_x * nbase_x);

setmem_complex_op()(this->ctx, scc, 0, nbase_x * nbase_x);
// setmem_complex_op()(this->ctx, scc, 0, nbase_x * nbase_x);

if (this->device == base_device::GpuDevice)
{
#if defined(__CUDA) || defined(__ROCM)
T* hcc_cpu = nullptr;
T* scc_cpu = nullptr;
// T* scc_cpu = nullptr;
T* vcc_cpu = nullptr;
base_device::memory::resize_memory_op<T, base_device::DEVICE_CPU>()(this->cpu_ctx,
hcc_cpu,
nbase_x * nbase_x,
"DAV::hcc");
base_device::memory::resize_memory_op<T, base_device::DEVICE_CPU>()(this->cpu_ctx,
scc_cpu,
nbase_x * nbase_x,
"DAV::scc");
// base_device::memory::resize_memory_op<T, base_device::DEVICE_CPU>()(this->cpu_ctx,
// scc_cpu,
// nbase_x * nbase_x,
// "DAV::scc");
base_device::memory::resize_memory_op<T, base_device::DEVICE_CPU>()(this->cpu_ctx,
vcc_cpu,
nbase_x * nbase_x,
"DAV::vcc");

syncmem_d2h_op()(this->cpu_ctx, this->ctx, hcc_cpu, hcc, nbase_x * nbase_x);
syncmem_d2h_op()(this->cpu_ctx, this->ctx, scc_cpu, scc, nbase_x * nbase_x);
// syncmem_d2h_op()(this->cpu_ctx, this->ctx, scc_cpu, scc, nbase_x * nbase_x);
syncmem_d2h_op()(this->cpu_ctx, this->ctx, vcc_cpu, vcc, nbase_x * nbase_x);

for (int i = 0; i < nbase; i++)
{
hcc_cpu[i * nbase_x + i] = eigenvalue_in[i];
scc_cpu[i * nbase_x + i] = this->one[0];
// scc_cpu[i * nbase_x + i] = this->one[0];
vcc_cpu[i * nbase_x + i] = this->one[0];
}

syncmem_h2d_op()(this->ctx, this->cpu_ctx, hcc, hcc_cpu, nbase_x * nbase_x);
syncmem_h2d_op()(this->ctx, this->cpu_ctx, scc, scc_cpu, nbase_x * nbase_x);
// syncmem_h2d_op()(this->ctx, this->cpu_ctx, scc, scc_cpu, nbase_x * nbase_x);
syncmem_h2d_op()(this->ctx, this->cpu_ctx, vcc, vcc_cpu, nbase_x * nbase_x);

base_device::memory::delete_memory_op<T, base_device::DEVICE_CPU>()(this->cpu_ctx, hcc_cpu);
base_device::memory::delete_memory_op<T, base_device::DEVICE_CPU>()(this->cpu_ctx, scc_cpu);
// base_device::memory::delete_memory_op<T, base_device::DEVICE_CPU>()(this->cpu_ctx, scc_cpu);
base_device::memory::delete_memory_op<T, base_device::DEVICE_CPU>()(this->cpu_ctx, vcc_cpu);
#endif
}
Expand All @@ -928,7 +928,7 @@ void DiagoDavid<T, Device>::refresh(const int& dim,
{
hcc[i * nbase_x + i] = eigenvalue_in[i];
// sc(i, i) = this->one;
scc[i * nbase_x + i] = this->one[0];
// scc[i * nbase_x + i] = this->one[0];
// vc(i, i) = this->one;
vcc[i * nbase_x + i] = this->one[0];
}
Expand Down
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