prepare_unitcell.h File Reference

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

Include dependency graph for prepare_unitcell.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:

{
    {"SiO", UcellTestPrepare(
                "fcc",      
                2,      
                false,      
                false,      
                false,      
                "volume",   
                10.2, 
                {-0.5,0.0,0.5,  
                 0.0,0.5,0.5,
                 -0.5,0.5,0.0},
                {"O","Si"}, 
                {"O.upf","Si.upf"}, 
                {"upf201","upf201"},    
                {"O.orb","Si.orb"}, 
                {1,5},      
                {16.0,28.0},    
                "Cartesian",    
                {0.0,0.0,0.0,   
                 0.1,0.0,0.0,   
                 0.2,0.0,0.0,   
                 0.3,0.0,0.0,   
                 0.4,0.0,0.0,   
                 0.25,0.25,0.25})}
}