33 lines
1.1 KiB
C++
33 lines
1.1 KiB
C++
#include "refine.h"
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#include "keci.h"
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#include "linalg.h"
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class RSPredictorBase: public EnergyPredictor {
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static Structure lattice; // the parent lattice;
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virtual KSpaceECI *get_kspace_eci_object(void) {return NULL;} // return pointer object returning kspace eci;
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Array<rVector3d> kpts; // k-point list;
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Array<Array<Complex> > str_fact; // structure factors;
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Real conc; // concentration between 0 and 1;
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int vol; // in multiple of parent lattice unit cell volume;
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int done; // flag: done with finding k-points;
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public:
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// Constructor: don't touch;
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RSPredictorBase(void);
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// init static members of class (those shared among all objects of type RSPredictor;
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void static_init(const ClusterExpansion &ce);
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// calculate constituent strain energy for structure str;
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Real get_energy(const StructureInfo &str);
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};
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template<class T>
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class RSPredictor: public RSPredictorBase {
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static T kspace_eci_object;
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KSpaceECI *get_kspace_eci_object(void) {return &kspace_eci_object;}
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public:
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RSPredictor(void): RSPredictorBase() {}
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};
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