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  • source/module_relax/relax_old

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source/module_relax/relax_old/lbfgs.h

Lines changed: 3 additions & 3 deletions
Original file line numberDiff line numberDiff line change
@@ -32,7 +32,7 @@ class LBFGS
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* @param _force Current force
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* @param ucell Unit cell to optimize
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* @param etot Current total energy
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* @param p_esolver solver
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* @param p_esolver Structure solver
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*/
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void relax_step(const ModuleBase::matrix _force,
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UnitCell& ucell,
@@ -50,7 +50,7 @@ class LBFGS
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double energy; ///< Current system energy
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double alpha_k; ///< Step size parameter
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ModuleESolver::ESolver* solver; ///< Pointer to electronic structure solver
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ModuleESolver::ESolver* solver; ///< Structure solver
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std::vector<std::vector<double>> H; ///< Inverse Hessian approximation
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std::vector<double> force0; ///< Previous step forces
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std::vector<std::vector<double>> force; ///< Force history
@@ -77,7 +77,7 @@ class LBFGS
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const double &etot);
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/**
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* @brief Apply step size constraints
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* @brief Judge if the cell is restrain
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* @param dpos Position displacements to constrain
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*/
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void is_restrain(std::vector<std::vector<double>>& dpos);

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