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source/module_hamilt_pw/hamilt_pwdft/fs_kin_tools.h

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@@ -20,10 +20,25 @@ class FS_Kin_tools
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const ModuleBase::matrix& wg);
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~FS_Kin_tools();
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/**
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* @brief calculate G+k and store it in gk and also calculate kfac
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*/
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void cal_gk(const int& ik);
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/**
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* @brief calculate stress tensor for kinetic energy
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* stress = \sum_{G,k,i} wk(k) * gk_l(G) * gk_m(G) * d_kfac(G) * occ_i*|ppsi_i(G)|^2
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*
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* @param ik k-point index
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* @param npm number of bands
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* @param occ if use the occupation of the bands
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* @param psi wavefunctions
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*/
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void cal_stress_kin(const int& ik, const int& npm, const bool& occ, const std::complex<FPTYPE>* psi);
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/**
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* @brief symmetrize the stress tensor
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*/
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void symmetrize_stress(ModuleSymmetry::Symmetry* p_symm, ModuleBase::matrix& sigma);
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protected:

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