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Refactor: Make Hsolver_sdft a local variable in hamilt_to_density fun…
…ction (#4941) * Make Hsolver_sdft a temporary obj in hamilt_to_density function * fix bug * store emin and emax * [pre-commit.ci lite] apply automatic fixes * fix bug in mDFT * remove useless memory cost * fix init_psi should be store in sdft * update results --------- Co-authored-by: pre-commit-ci-lite[bot] <117423508+pre-commit-ci-lite[bot]@users.noreply.github.com>
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -1,6 +1,7 @@ | ||
| list(APPEND hamilt_stodft_srcs | ||
| sto_iter.cpp | ||
| sto_hchi.cpp | ||
| sto_che.cpp | ||
| sto_wf.cpp | ||
| sto_func.cpp | ||
| sto_forces.cpp | ||
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||
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,44 @@ | ||
| #include "sto_che.h" | ||
| #include "module_base/blas_connector.h" | ||
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| template <typename REAL> | ||
| StoChe<REAL>::~StoChe() | ||
| { | ||
| delete p_che; | ||
| delete[] spolyv; | ||
| } | ||
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|
||
| template <typename REAL> | ||
| StoChe<REAL>::StoChe(const int& nche, const int& method, const REAL& emax_sto, const REAL& emin_sto) | ||
| { | ||
| this->nche = nche; | ||
| this->method_sto = method; | ||
| p_che = new ModuleBase::Chebyshev<REAL>(nche); | ||
| if (method == 1) | ||
| { | ||
| spolyv = new REAL[nche]; | ||
| } | ||
| else | ||
| { | ||
| spolyv = new REAL[nche * nche]; | ||
| } | ||
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| this->emax_sto = emax_sto; | ||
| this->emin_sto = emin_sto; | ||
| } | ||
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| template class StoChe<double>; | ||
| // template class StoChe<float>; | ||
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| double vTMv(const double* v, const double* M, const int n) | ||
| { | ||
| const char normal = 'N'; | ||
| const double one = 1; | ||
| const int inc = 1; | ||
| const double zero = 0; | ||
| double* y = new double[n]; | ||
| dgemv_(&normal, &n, &n, &one, M, &n, v, &inc, &zero, y, &inc); | ||
| double result = BlasConnector::dot(n, y, 1, v, 1); | ||
| delete[] y; | ||
| return result; | ||
| } |
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,35 @@ | ||
| #ifndef STO_CHE_H | ||
| #define STO_CHE_H | ||
| #include "module_base/math_chebyshev.h" | ||
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| template <typename REAL> | ||
| class StoChe | ||
| { | ||
| public: | ||
| StoChe(const int& nche, const int& method, const REAL& emax_sto, const REAL& emin_sto); | ||
| ~StoChe(); | ||
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| public: | ||
| int nche = 0; ///< order of Chebyshev expansion | ||
| REAL* spolyv = nullptr; ///< coefficients of Chebyshev expansion | ||
| int method_sto = 0; ///< method for the stochastic calculation | ||
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| // Chebyshev expansion | ||
| // It stores the plan of FFTW and should be initialized at the beginning of the calculation | ||
| ModuleBase::Chebyshev<REAL>* p_che = nullptr; | ||
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| REAL emax_sto = 0.0; ///< maximum energy for normalization | ||
| REAL emin_sto = 0.0; ///< minimum energy for normalization | ||
| }; | ||
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| /** | ||
| * @brief calculate v^T*M*v | ||
| * | ||
| * @param v v | ||
| * @param M M | ||
| * @param n the dimension of v | ||
| * @return double | ||
| */ | ||
| double vTMv(const double* v, const double* M, const int n); | ||
|
|
||
| #endif |
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