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fix bug: change Mixing_Data::length from int to size_t #5545

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Merged
merged 3 commits into from
Nov 21, 2024
Merged

fix bug: change Mixing_Data::length from int to size_t #5545

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eb39841
fix bug: change Mixing_Data::length from int to size_t
PeizeLin Nov 20, 2024
020da17
fix bug: change Mixing_Data::length from int to size_t
PeizeLin Nov 20, 2024
e21c139
[pre-commit.ci lite] apply automatic fixes
pre-commit-ci-lite[bot] Nov 20, 2024
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10 changes: 6 additions & 4 deletions source/module_base/module_mixing/mixing_data.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -3,7 +3,7 @@
namespace Base_Mixing
{

Mixing_Data::Mixing_Data(const int& ndim, const int& length, const size_t& type_size)
Mixing_Data::Mixing_Data(const int& ndim, const std::size_t& length, const size_t& type_size)
{
this->ndim_tot = ndim;
this->length = length;
Expand All @@ -15,16 +15,18 @@ Mixing_Data::Mixing_Data(const int& ndim, const int& length, const size_t& type_

Mixing_Data::~Mixing_Data()
{
if (this->data != nullptr)
if (this->data != nullptr) {
free(this->data);
}
}

void Mixing_Data::resize(const int& ndim, const int& length, const size_t& type_size)
void Mixing_Data::resize(const int& ndim, const std::size_t& length, const size_t& type_size)
{
this->ndim_tot = ndim;
this->length = length;
if (this->data != nullptr)
if (this->data != nullptr) {
free(this->data);
}
if (ndim * length > 0)
{
this->data = malloc(ndim * length * type_size);
Expand Down
8 changes: 4 additions & 4 deletions source/module_base/module_mixing/mixing_data.h
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Original file line number Diff line number Diff line change
Expand Up @@ -22,7 +22,7 @@ class Mixing_Data
* @param type_size size of type
*
*/
Mixing_Data(const int& ndim, const int& length, const size_t& type_size);
Mixing_Data(const int& ndim, const std::size_t& length, const size_t& type_size);

/**
* @brief Destroy the Mixing_Data object
Expand All @@ -38,7 +38,7 @@ class Mixing_Data
* @param type_size size of type
*
*/
void resize(const int& ndim, const int& length, const size_t& type_size);
void resize(const int& ndim, const std::size_t& length, const size_t& type_size);

/**
* @brief push data to the tensor
Expand All @@ -54,7 +54,7 @@ class Mixing_Data
#ifdef _OPENMP
#pragma omp parallel for schedule(static, 4096/sizeof(FPTYPE))
#endif
for (int i = 0; i < length; ++i)
for (std::size_t i = 0; i < length; ++i)
{
FP_startdata[i] = data_in[i];
}
Expand Down Expand Up @@ -86,7 +86,7 @@ class Mixing_Data
// the number of vectors for mixing
int ndim_tot = 0;
// the length of each vector
int length = 0;
std::size_t length = 0;
// the start index for vector: start = this->index_move(0)
int start = -1;
// the number of used vectors for mixing
Expand Down
10 changes: 5 additions & 5 deletions source/module_base/module_mixing/pulay_mixing.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -28,13 +28,13 @@ void Pulay_Mixing::tem_push_data(Mixing_Data& mdata,
std::function<void(FPTYPE*, const FPTYPE*, const FPTYPE*)> mix,
const bool& need_calcoef)
{
const size_t length = mdata.length;
const std::size_t length = mdata.length;
std::vector<FPTYPE> F_tmp(length);

#ifdef _OPENMP
#pragma omp parallel for schedule(static, 4096 / sizeof(FPTYPE))
#endif
for (int i = 0; i < length; ++i)
for (std::size_t i = 0; i < length; ++i)
{
F_tmp[i] = data_out[i] - data_in[i];
}
Expand Down Expand Up @@ -69,7 +69,7 @@ void Pulay_Mixing::tem_push_data(Mixing_Data& mdata,
#ifdef _OPENMP
#pragma omp parallel for schedule(static, 4096 / sizeof(FPTYPE))
#endif
for (int i = 0; i < length; ++i)
for (std::size_t i = 0; i < length; ++i)
{
FP_F[i] = F_tmp[i];
}
Expand All @@ -81,7 +81,7 @@ void Pulay_Mixing::tem_push_data(Mixing_Data& mdata,
#ifdef _OPENMP
#pragma omp parallel for schedule(static, 4096 / sizeof(FPTYPE))
#endif
for (int i = 0; i < length; ++i)
for (std::size_t i = 0; i < length; ++i)
{
FP_startF[i] = F_tmp[i];
}
Expand All @@ -103,7 +103,7 @@ void Pulay_Mixing::tem_cal_coef(const Mixing_Data& mdata, std::function<double(F
ModuleBase::WARNING_QUIT(
"Pulay_mixing",
"One Pulay_Mixing object can only bind one Mixing_Data object to calculate coefficients");
const int length = mdata.length;
const std::size_t length = mdata.length;
FPTYPE* FP_F = static_cast<FPTYPE*>(F);

if (mdata.ndim_use > 1)
Expand Down