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Atomic-orbital Based Ab-initio Computation at UStc
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operator_force_stress_utils.cpp File Reference
#include "operator_force_stress_utils.h"
#include "source_base/parallel_reduce.h"
Include dependency graph for operator_force_stress_utils.cpp:

Namespaces

namespace  OperatorForceStress
 

Functions

void OperatorForceStress::finalize_force_stress (bool cal_force, bool cal_stress, const UnitCell *ucell, const std::vector< double > &stress_tmp, ModuleBase::matrix &force, ModuleBase::matrix &stress, double force_factor=2.0, double stress_factor=2.0)
 Finalize force and stress calculations with MPI reduction and post-processing.