diff --git a/source/module_base/module_mixing/mixing_data.cpp b/source/module_base/module_mixing/mixing_data.cpp index 6c41757ee3..27d3292a72 100644 --- a/source/module_base/module_mixing/mixing_data.cpp +++ b/source/module_base/module_mixing/mixing_data.cpp @@ -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; @@ -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); diff --git a/source/module_base/module_mixing/mixing_data.h b/source/module_base/module_mixing/mixing_data.h index 69c2629c65..e5986f7faa 100644 --- a/source/module_base/module_mixing/mixing_data.h +++ b/source/module_base/module_mixing/mixing_data.h @@ -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 @@ -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 @@ -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]; } @@ -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 diff --git a/source/module_base/module_mixing/pulay_mixing.cpp b/source/module_base/module_mixing/pulay_mixing.cpp index e3ad3b3f70..9c9c10a7bd 100644 --- a/source/module_base/module_mixing/pulay_mixing.cpp +++ b/source/module_base/module_mixing/pulay_mixing.cpp @@ -28,13 +28,13 @@ void Pulay_Mixing::tem_push_data(Mixing_Data& mdata, std::function mix, const bool& need_calcoef) { - const size_t length = mdata.length; + const std::size_t length = mdata.length; std::vector 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]; } @@ -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]; } @@ -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]; } @@ -103,7 +103,7 @@ void Pulay_Mixing::tem_cal_coef(const Mixing_Data& mdata, std::function(F); if (mdata.ndim_use > 1)