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Fix: replace rand() with std::mt19937 for stochastic orbitals in sto_… #7057

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Fix: replace rand() with std::mt19937 for stochastic orbitals in sto_… #7057

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29 changes: 23 additions & 6 deletions source/source_pw/module_stodft/sto_wf.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -6,9 +6,19 @@

#include <cassert>
#include <ctime>
#include <random>

#include "source_base/global_function.h"

namespace
{
inline std::mt19937& sto_rng()
{
static thread_local std::mt19937 rng;
return rng;
}
} // namespace

template <typename T, typename Device>
Stochastic_WF<T, Device>::Stochastic_WF()
{
Expand Down Expand Up @@ -64,14 +74,17 @@ template <typename T, typename Device>
void Stochastic_WF<T, Device>::init_sto_orbitals(const int seed_in)
{
const unsigned int rank_seed_offset = 10000;
unsigned int seed = 0;
if (seed_in == 0 || seed_in == -1)
{
srand(static_cast<unsigned int>(time(nullptr)) + GlobalV::MY_RANK * rank_seed_offset); // GlobalV global variables are reserved
seed = static_cast<unsigned int>(time(nullptr)) + GlobalV::MY_RANK * rank_seed_offset; // GlobalV global variables are reserved
}
else
{
srand(static_cast<unsigned int>(std::abs(seed_in)) + (GlobalV::MY_BNDGROUP * GlobalV::NPROC_IN_BNDGROUP + GlobalV::RANK_IN_BPGROUP) * rank_seed_offset);
seed = static_cast<unsigned int>(std::abs(seed_in))
+ (GlobalV::MY_BNDGROUP * GlobalV::NPROC_IN_BNDGROUP + GlobalV::RANK_IN_BPGROUP) * rank_seed_offset;
}
sto_rng().seed(seed);

this->allocate_chi0();
this->update_sto_orbitals(seed_in);
Expand Down Expand Up @@ -134,19 +147,22 @@ void Stochastic_WF<T, Device>::update_sto_orbitals(const int seed_in)
{
const int nchi = PARAM.inp.nbands_sto;
this->chi0_cpu->fix_k(0);
auto& rng = sto_rng();
if (seed_in >= 0)
{
std::uniform_real_distribution<double> unif_phi(0.0, 2.0 * ModuleBase::PI);
for (int i = 0; i < this->chi0_cpu->size(); ++i)
{
const double phi = 2 * ModuleBase::PI * rand() / double(RAND_MAX);
const double phi = unif_phi(rng);
this->chi0_cpu->get_pointer()[i] = std::complex<double>(cos(phi), sin(phi)) / sqrt(double(nchi));
}
}
else
{
std::bernoulli_distribution coin(0.5);
for (int i = 0; i < this->chi0_cpu->size(); ++i)
{
if (rand() / double(RAND_MAX) < 0.5)
if (coin(rng))
{
this->chi0_cpu->get_pointer()[i] = -1.0 / sqrt(double(nchi));
}
Expand Down Expand Up @@ -342,10 +358,11 @@ void Stochastic_WF<T, Device>::init_sto_orbitals_Ecut(const int seed_in,
for (int ichi = 0; ichi < nchiper; ++ichi)
{
unsigned int seed = std::abs(seed_in) * (nkstot * nchitot) + iktot * nchitot + ichi_start + ichi;
srand(seed);
std::mt19937 rng(seed);
std::bernoulli_distribution coin(0.5);
for (int i = 0; i < nx * ny * nz; ++i)
{
updown[i] = (rand() / double(RAND_MAX) < 0.5);
updown[i] = coin(rng);
}

for (int ig = 0; ig < npw; ++ig)
Expand Down
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