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Update deepks_force.h
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source/module_hamilt_lcao/module_deepks/deepks_force.h

Lines changed: 16 additions & 16 deletions
Original file line numberDiff line numberDiff line change
@@ -32,22 +32,22 @@ namespace DeePKS_domain
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// 2. cal_f_delta_k, which is used for multi-k calculation
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// 3. check_f_delta, which prints F_delta into F_delta.dat for checking
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35-
// for gamma only, pulay and HF terms of force are calculated together
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void cal_f_delta_gamma(
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const std::vector<std::vector<double>>& dm,
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const UnitCell& ucell,
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const LCAO_Orbitals& orb,
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const Grid_Driver& GridD,
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const Parallel_Orbitals& pv,
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const int lmaxd,
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const int nks,
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const std::vector<ModuleBase::Vector3<double>>& kvec_d,
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std::vector<std::vector<std::unordered_map<int, std::vector<std::vector<double>>>>>& nlm_save,
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double** gedm,
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ModuleBase::IntArray* inl_index,
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ModuleBase::matrix& f_delta,
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const bool isstress,
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ModuleBase::matrix& svnl_dalpha);
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// for gamma only, pulay and HF terms of force are calculated together
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void cal_f_delta_gamma(
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const std::vector<std::vector<double>>& dm,
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const UnitCell& ucell,
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const LCAO_Orbitals& orb,
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const Grid_Driver& GridD,
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const Parallel_Orbitals& pv,
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const int lmaxd,
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const int nks,
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const std::vector<ModuleBase::Vector3<double>>& kvec_d,
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std::vector<std::vector<std::unordered_map<int, std::vector<std::vector<double>>>>>& nlm_save,
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double** gedm,
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ModuleBase::IntArray* inl_index,
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ModuleBase::matrix& f_delta,
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const bool isstress,
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ModuleBase::matrix& svnl_dalpha);
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// for multi-k, pulay and HF terms of force are calculated together
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