26 #define lmind(l,m) ( ((size_t) (l))*(size_t (l)) + (size_t) (l) + (size_t) (m))
37 std::vector<radial_grid_t> form_radial_grid(
int nrad);
48 std::vector<angular_grid_t> form_angular_grid(
int lmax);
50 std::vector< std::vector< std::complex<double> > > compute_spherical_harmonics(
const std::vector<angular_grid_t> & grid,
int lmax);
55 std::vector<radial_grid_t>
grid;
57 std::vector< std::vector< std::vector< std::complex<double> > > >
clm;
61 expansion_t expand_orbitals(
const arma::mat & C,
const BasisSet & bas,
const coords_t & cen,
bool verbose=
true,
size_t Nrad=200,
int lmax=5,
int lquad=30);
66 std::vector<radial_grid_t>
grid;
68 std::vector< std::vector< std::vector< double > > >
clm;
72 real_expansion_t expand_orbitals_real(
const arma::mat & C,
const BasisSet & bas,
const coords_t & cen,
bool verbose=
true,
size_t Nrad=200,
int lmax=5,
int lquad=30);
75 arma::mat weight_decomposition(
const real_expansion_t & exp,
bool total=
true);
77 arma::mat weight_decomposition(
const expansion_t & exp,
bool total=
true);
std::vector< radial_grid_t > grid
Radial grid.
Definition: lmgrid.h:66
std::vector< radial_grid_t > grid
Radial grid.
Definition: lmgrid.h:55
coords_t r
Coordinate on the (unit) sphere.
Definition: lmgrid.h:42
std::vector< std::vector< std::vector< double > > > clm
Expansion coefficients of orbitals clm[norbs][l,m][nrad].
Definition: lmgrid.h:68
double r
Radius.
Definition: lmgrid.h:31
Basis set.
Definition: basis.h:187
Expansion of orbitals.
Definition: lmgrid.h:53
double w
Radial weight.
Definition: lmgrid.h:33
Coordinates structure.
Definition: basis.h:50
Structure for angular integration.
Definition: lmgrid.h:40
Structure for radial integration.
Definition: lmgrid.h:29
std::vector< std::vector< std::vector< std::complex< double > > > > clm
Expansion coefficients of orbitals clm[norbs][l,m][nrad].
Definition: lmgrid.h:57
Expansion of orbitals.
Definition: lmgrid.h:64
double w
Weight.
Definition: lmgrid.h:44