EMD in Gaussian basis set. More...
#include <emd_gto.h>
Public Member Functions | |
GaussianEMDEvaluator () | |
Dummy constructor. | |
GaussianEMDEvaluator (const BasisSet &bas, const arma::cx_mat &P, int l=0, int m=0) | |
Constructor. | |
GaussianEMDEvaluator (const std::vector< std::vector< RadialGaussian > > &radf, const std::vector< std::vector< size_t > > &idfuncsv, const std::vector< std::vector< ylmcoeff_t > > &clm, const std::vector< size_t > &locv, const std::vector< coords_t > &coord, const arma::cx_mat &Pv, int l=0, int m=0) | |
Constructor. | |
~GaussianEMDEvaluator () | |
Destructor. | |
GaussianEMDEvaluator & | operator= (const GaussianEMDEvaluator &rhs) |
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EMDEvaluator () | |
Dummy constructor. | |
EMDEvaluator (const std::vector< std::vector< size_t > > &idfuncsv, const std::vector< std::vector< ylmcoeff_t > > &clm, const std::vector< size_t > &locv, const std::vector< coords_t > &coord, const arma::cx_mat &Pv, int lp=0, int mp=0) | |
~EMDEvaluator () | |
Destructor. | |
void | print () const |
Print the evaluator. | |
void | check_norm () const |
Check norms of radial functions. | |
std::complex< double > | get (double p) const |
Evaluate radial EMD at p. | |
Private Member Functions | |
void | update_pointers () |
Update the pointer lists. | |
Private Attributes | |
std::vector< std::vector < RadialGaussian > > | radf |
The radial functions. | |
Additional Inherited Members | |
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std::vector< std::vector < RadialFourier * > > | rad |
EMD in Gaussian basis set.
GaussianEMDEvaluator & GaussianEMDEvaluator::operator= | ( | const GaussianEMDEvaluator & | rhs | ) |
Assignment operator. This is necessary since EMDEvaluator contains pointers to the memory locations of the radial functions, which change whenever assignment takes place.