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Atomic-orbital Based Ab-initio Computation at UStc
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Namespaces | Functions
elecstate_tools.cpp File Reference
#include "elecstate_tools.h"
#include "occupy.h"
Include dependency graph for elecstate_tools.cpp:

Namespaces

namespace  elecstate
 

Functions

void elecstate::calEBand (const ModuleBase::matrix &ekb, const ModuleBase::matrix &wg, fenergy &f_en)
 
void elecstate::calculate_weights (const ModuleBase::matrix &ekb, ModuleBase::matrix &wg, const K_Vectors *klist, efermi &eferm, fenergy &f_en, std::vector< double > &nelec_spin, const bool skip_weights=false)
 
void elecstate::fixed_weights (const std::vector< double > &ocp_kb, const int &nbands, const double &nelec, const K_Vectors *klist, ModuleBase::matrix &wg, bool &skip_weights)