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ampsci
c++ program for high-precision atomic structure calculations of single-valence systems
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#include <RadialMatrix.hpp>
Public Member Functions | |
| RadialMatrix (std::size_t i0, std::size_t stride, std::size_t size, std::shared_ptr< const Grid > rgrid) | |
| T & | at (std::size_t i, std::size_t j) |
| direct access to matrix elements | |
| T | at (std::size_t i, std::size_t j) const |
| T & | operator() (std::size_t i, std::size_t j) |
| T | operator() (std::size_t i, std::size_t j) const |
| const LinAlg::Matrix< T > & | Rmatrix () const |
| direct access to radial matrix | |
| LinAlg::Matrix< T > & | Rmatrix () |
| std::size_t | size () const |
| std::size_t | i0 () const |
| std::size_t | stride () const |
| double | r0 () const |
| First point along full grid for which subgrid is defined. | |
| double | rmax () const |
| Last point along full grid for which subgrid is defined. | |
| double | r (std::size_t sub_i) const |
| returns r at position sub_i along sub grid | |
| double | dr (std::size_t sub_i) const |
| returns dr at position along sub grid | |
| std::size_t | index_to_fullgrid (std::size_t i) const |
| Converts an index on the sub-grid to the full grid. | |
| void | zero () |
| Sets the radial matrix to have all zero's. | |
| RadialMatrix< T > & | operator+= (const RadialMatrix< T > &rhs) |
| Matrix adition +,-. | |
| RadialMatrix< T > & | operator-= (const RadialMatrix< T > &rhs) |
| Matrix adition +,-. | |
| RadialMatrix< T > & | operator*= (const T x) |
| Scalar multiplication. | |
| RadialMatrix< T > & | operator+= (T aI) |
| Adition of identity: Matrix<T> += T : T assumed to be *Identity! | |
| RadialMatrix< T > & | operator-= (T aI) |
| Adition of identity: Matrix<T> -= T : T assumed to be *Identity! | |
| RadialMatrix< T > & | mult_elements_by (const RadialMatrix< T > &rhs) |
| Multiply coordinate elements (in place): Gij -> Gij*Bij. | |
| RadialMatrix< T > | conj () const |
| Returns conjugate of matrix. | |
| RadialMatrix< T > & | conj_in_place () |
| Conjuagtes current matrix, in place. | |
| RadialMatrix< double > | real () const |
| Returns real part of complex matrix (changes type; returns a real matrix) | |
| RadialMatrix< double > | imag () const |
| Returns imag part of complex matrix (changes type; returns a real matrix) | |
| RadialMatrix< std::complex< double > > | complex () const |
| Converts a real to complex matrix (changes type; returns a complex matrix) | |
| RadialMatrix< T > & | invert_in_place () |
| Inversion (in place) | |
| RadialMatrix< T > | inverse () const |
| Returns inverse of matrix; original matrix unchanged. | |
| RadialMatrix< T > | transpose () const |
| Returns transpose of matrix; original matrix unchanged. | |
| RadialMatrix< T > & | drj_in_place () |
| Multiplies by drj: Q_ij -> Q_ij*dr_j, in place. | |
| RadialMatrix< T > & | dri_in_place () |
| Multiplies by dri: Q_ij -> Q_ij*dr_i, in place. | |
| RadialMatrix< T > | drj () const |
| Multiplies by drj: Q_ij -> Q_ij*dr_j. Returns new matrix (orig unchanged) | |
| RadialMatrix< T > | dri () const |
| Multiplies by dri: Q_ij -> Q_ij*dr_i. Returns new matrix (orig unchanged) | |
Friends | |
| RadialMatrix< T > | operator+ (RadialMatrix< T > lhs, const RadialMatrix< T > &rhs) |
| Matrix adition +,-. | |
| RadialMatrix< T > | operator- (RadialMatrix< T > lhs, const RadialMatrix< T > &rhs) |
| Matrix adition +,-. | |
| RadialMatrix< T > | operator* (const T x, RadialMatrix< T > rhs) |
| Scalar multiplication. | |
| RadialMatrix< T > | operator+ (RadialMatrix< T > M, T aI) |
| Adition of identity: Matrix<T> + T : T assumed to be *Identity! | |
| RadialMatrix< T > | operator- (RadialMatrix< T > M, T aI) |
| Adition of identity: Matrix<T> - T : T assumed to be *Identity! | |
| RadialMatrix< T > | mult_elements (RadialMatrix< T > lhs, const RadialMatrix< T > &rhs) |
| Multiply elements (new matrix): Gij = Aij*Bij. | |
| RadialMatrix< T > | matrix_multiply (const RadialMatrix< T > &a, const RadialMatrix< T > &b) |
| Matrix multiplication: Gij = Aik*Bkj Note: integration measure not included: call .drj() first to include it! | |
| RadialMatrix< T > | operator* (const RadialMatrix< T > &a, const RadialMatrix< T > &b) |
| Matrix multiplication: Gij = Aik*Bkj. | |
Radial matrix: stored on a sub-grid (defined by i0, stride, size).
XXX Should actually just derive/specialise SpinorMatrix!!
1.9.8