Radial integrals of the atomic centered orbitals. More...
#include <radial_integrals.hpp>
Inherits sirius::Radial_integrals_base< 2 >.
Public Member Functions | |
| Radial_integrals_atomic_wf (Unit_cell const &unit_cell__, double qmax__, int np__, std::function< radial_functions_index const &(int)> indexr__, std::function< Spline< double > const &(int, int)> fl__, std::function< void(int, double, double *, int)> atomic_wfc_callback__) | |
| Constructor. More... | |
| Spline< double > const & | values (int iwf__, int iat__) const |
| Retrieve a value for a given orbital of an atom type. More... | |
| sddk::mdarray< double, 1 > | values (int iat__, double q__) const |
| Get all values for a given atom type and q-point. More... | |
 Public Member Functions inherited from sirius::Radial_integrals_base< 2 > | |
| Radial_integrals_base (Unit_cell const &unit_cell__, double const qmax__, int const np__) | |
| Constructor. More... | |
| std::pair< int, double > | iqdq (double q__) const |
| Get starting index iq and delta dq for the q-point on the linear grid. More... | |
| double | value (Args... args, double q__) const |
| Return value of the radial integral with specific indices. More... | |
| int | nq () const |
| double | qmax () const |
Private Member Functions | |
| void | generate (std::function< Spline< double > const &(int, int)> fl__) |
| Generate radial integrals. More... | |
Private Attributes | |
| std::function< void(int, double, double *, int)> | atomic_wfc_callback_ {nullptr} |
| Callback function to compute radial integrals using the host code. More... | |
| std::function< radial_functions_index const &(int)> | indexr_ |
| Return radial basis index for a given atom type. More... | |
Additional Inherited Members | |
| Protected Attributes inherited from sirius::Radial_integrals_base< 2 > | |
| Unit_cell const & | unit_cell_ |
| Unit cell. More... | |
| Radial_grid< double > | grid_q_ |
| Linear grid of q-points on which the interpolation of radial integrals is done. More... | |
| splindex_block | spl_q_ |
| Split index of q-points. More... | |
| sddk::mdarray< Spline< double >, N > | values_ |
| Array with integrals. More... | |
| double | qmax_ |
| Maximum length of the reciprocal wave-vector. More... | |
Detailed Description
class sirius::Radial_integrals_atomic_wf< jl_deriv >
Radial integrals of the atomic centered orbitals.
Used in initialize_subspace and in the hubbard correction.
Definition at line 116 of file radial_integrals.hpp.
Constructor & Destructor Documentation
◆ Radial_integrals_atomic_wf()
|
inline |
Constructor.
Definition at line 128 of file radial_integrals.hpp.
Member Function Documentation
◆ generate()
|
private |
Generate radial integrals.
Definition at line 30 of file radial_integrals.cpp.
◆ values() [1/2]
|
inline |
Retrieve a value for a given orbital of an atom type.
Definition at line 149 of file radial_integrals.hpp.
◆ values() [2/2]
|
inline |
Get all values for a given atom type and q-point.
Definition at line 155 of file radial_integrals.hpp.
Member Data Documentation
◆ atomic_wfc_callback_
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private |
Callback function to compute radial integrals using the host code.
Definition at line 120 of file radial_integrals.hpp.
◆ indexr_
|
private |
Return radial basis index for a given atom type.
Definition at line 122 of file radial_integrals.hpp.
The documentation for this class was generated from the following files:
