prepare_unitcell.h File Reference

#include <map>
#include <string>
#include "source_base/mathzone.h"

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Classes
class	UcellTestPrepare

Variables
std::map< std::string, UcellTestPrepare >	UcellTestLib

Variable Documentation

UcellTestLib

std::map<std::string,UcellTestPrepare> UcellTestLib

Initial value:

{
    {"Si", UcellTestPrepare(
                "fcc",      
                2,      
                true,       
                true,       
                true,       
                "volume",   
                10.2, 
                {-0.5,0.0,0.5,  
                 0.0,0.5,0.5,
                 -0.5,0.5,0.0},
                {"Si"}, 
                {"Si.upf"}, 
                {"upf201"}, 
                {"Si.orb"}, 
                {2},        
                {28.0}, 
                "Cartesian",    
                {0.0,0.0,0.0,   
                 0.25,0.25,0.25},
                 {1,1,1,
                 1,1,1},
                 {0,0,0,
                 0,0,0})},
}