The Root structure is needed by the TDA class. More...
#include <TDA.h>
Public Member Functions | |
| xfunction (World &world) | |
| xfunction (World &world, const vecfuncT &x1) | |
| xfunction (const xfunction &other) | |
| the copy contructor More... | |
| xfunction & | operator= (const xfunction &other) |
| assignment operator (needed by kain) More... | |
| xfunction | operator-= (const xfunction &b) |
| xfunction | operator- (const xfunction &b) const |
| xfunction | operator+= (const xfunction &b) |
| xfunction | operator* (double a) const |
| bool | operator<= (const xfunction &b) const |
| bool | operator< (const xfunction &b) const |
Public Attributes | |
| World & | world |
| vecfuncT | x |
| the response orbitals More... | |
| vecfuncT | Vx |
| the applied potentials (to save memory this will mostly be empty) More... | |
| double | omega |
| the currrent excitation energy used to parametrize the BSH operator More... | |
| std::vector< double > | expectation_value |
| the expectation values (as vector so the conergence can be plotted) More... | |
| std::vector< double > | error |
| the errors after each bsh step More... | |
| std::vector< double > | delta |
| the errors in omega after each bsh step More... | |
| bool | converged |
| true if the xfunctions has converged More... | |
| size_t | number |
| the number of the xfunction More... | |
| size_t | iterations |
| number of iterations already taken More... | |
| bool | kain |
| true if the kain update should be used, false if a full step update should be forced More... | |
| vecfuncT | current_residuals |
| the residuals of the last bsh step, is needed if the kain solver should be used More... | |
| double | f_length |
| double | f_velocity |
Detailed Description
The Root structure is needed by the TDA class.
Constructor & Destructor Documentation
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inline |
default constructor
- Parameters
-
[in] world the world is needed as a reference
Referenced by operator-().
constructs a xfunctions object and initializes the x-vecfunction (response orbitals)
- Parameters
-
[in] world the world is needed [in] x1 vectorfunction of response orbitals
|
inline |
the copy contructor
Member Function Documentation
|
inline |
References madness::WorldGopInterface::fence(), madness::World::gop, madness::mul(), PROFILE_BLOCK, and x.
References madness::add(), and x.
References madness::sub(), x, and xfunction().
References madness::sub(), and x.
assignment operator (needed by kain)
References converged, delta, error, expectation_value, f_length, f_velocity, iterations, kain, number, omega, Vx, and x.
Member Data Documentation
| bool madness::xfunction::converged |
true if the xfunctions has converged
Referenced by main(), and operator=().
| vecfuncT madness::xfunction::current_residuals |
the residuals of the last bsh step, is needed if the kain solver should be used
| std::vector<double> madness::xfunction::delta |
the errors in omega after each bsh step
Referenced by main(), and operator=().
| std::vector<double> madness::xfunction::error |
the errors after each bsh step
Referenced by main(), and operator=().
| std::vector<double> madness::xfunction::expectation_value |
the expectation values (as vector so the conergence can be plotted)
Referenced by main(), and operator=().
| double madness::xfunction::f_length |
Oscillator strenght in length and velocity gauge will be calcualted after convergece, default is 999
Referenced by operator=().
| double madness::xfunction::f_velocity |
Referenced by operator=().
| size_t madness::xfunction::iterations |
number of iterations already taken
Referenced by main(), and operator=().
| bool madness::xfunction::kain |
true if the kain update should be used, false if a full step update should be forced
Referenced by operator=().
| size_t madness::xfunction::number |
the number of the xfunction
Referenced by main(), and operator=().
| double madness::xfunction::omega |
the currrent excitation energy used to parametrize the BSH operator
Referenced by main(), operator<(), operator<=(), and operator=().
| vecfuncT madness::xfunction::Vx |
the applied potentials (to save memory this will mostly be empty)
Referenced by operator=().
| World& madness::xfunction::world |
| vecfuncT madness::xfunction::x |
the response orbitals
Referenced by main(), operator*(), operator+=(), operator-(), operator-=(), operator=(), madness::TDA::solve_sequential(), and madness::kain_solver_helper_struct::update().
The documentation for this struct was generated from the following file:
