29 std::vector<contr_t>
c;
44 std::complex<double>
get(
double p)
const;
48 std::vector< std::vector<size_t> > find_identical_functions(
const BasisSet & bas);
51 std::vector< std::vector<ylmcoeff_t> > form_clm(
const BasisSet & bas);
54 std::vector< std::vector<RadialGaussian> > form_radial(
const BasisSet & bas);
59 std::vector< std::vector<RadialGaussian> >
radf;
69 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);
GaussianEMDEvaluator()
Dummy constructor.
Definition: emd_gto.cpp:275
std::vector< std::vector< RadialGaussian > > radf
The radial functions.
Definition: emd_gto.h:59
void print() const
Print expansion.
Definition: emd_gto.cpp:49
GaussianEMDEvaluator & operator=(const GaussianEMDEvaluator &rhs)
Definition: emd_gto.cpp:338
~RadialGaussian()
Destructor.
Definition: emd_gto.cpp:25
~GaussianEMDEvaluator()
Destructor.
Definition: emd_gto.cpp:334
Class for (basis set independent) normalized radial wfs.
Definition: emd.h:41
void update_pointers()
Update the pointer lists.
Definition: emd_gto.cpp:349
RadialGaussian(int lambda, int l)
Constructor.
Definition: emd_gto.cpp:21
Gaussian radial function.
Definition: emd_gto.h:27
arma::cx_mat P
The density matrix.
Definition: emd.h:142
int lambda
The value of lambda.
Definition: emd_gto.h:31
EMD in Gaussian basis set.
Definition: emd_gto.h:57
Basis set.
Definition: basis.h:187
void add_term(const contr_t &term)
Add a term.
Definition: emd_gto.cpp:28
std::vector< contr_t > c
The contraction.
Definition: emd_gto.h:29
Structure for contractions.
Definition: basis.h:160
int l
l value
Definition: emd.h:44
Radial EMD evaluator.
Definition: emd.h:122