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Atomic-orbital Based Ab-initio Computation at UStc
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projgen.h
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1#ifndef MODULE_NAO_PROJGEN_H_
2#define MODULE_NAO_PROJGEN_H_
3
4#include <vector>
5
27void projgen(
28 const int l,
29 const int nr,
30 const double* r,
31 const double* chi,
32 const double rcut,
33 const int nbes,
34 std::vector<double>& alpha);
35
36void smoothgen(
37 const int nr,
38 const double* r,
39 const double* chi,
40 const double rcut,
41 std::vector<double>& alpha);
42
43#endif
projgen
void projgen(const int l, const int nr, const double *r, const double *chi, const double rcut, const int nbes, std::vector< double > &alpha)
Generates a projector's radial function for DFT+U.
Definition projgen.cpp:15
smoothgen
void smoothgen(const int nr, const double *r, const double *chi, const double rcut, std::vector< double > &alpha)
Definition projgen.cpp:79
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