#include <Purification.h>
List of all members.
Member Typedef Documentation
Constructor & Destructor Documentation
Constructor.
- Parameters:
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M | Fock/Kohn-Sham matrix (input) Density matrix (output) |
normXmX2 | Norm for calculation of norm of X-X2. |
info | Purification information object. Works as input with system size (n), number of occupied orbitals (nocc), and number of allowed multiplications. Outputs all kind of information about the purification process, see PuriInfo.h. |
References mat::Time::tic(), info, mat::PuriInfo::getNext(), mat::PuriStepInfo::improveEigInterval(), mat::PuriInfo::getEigFInterval(), mat::Interval::low(), mat::Interval::upp(), X, mat::PuriInfo::getHomoF(), mat::PuriInfo::getLumoF(), mat::PuriInfo::getOptimalThresh(), mat::PuriStepInfo::setChosenThresh(), mat::PuriStepInfo::setMemUsageBeforeTrunc(), normTruncation, mat::PuriStepInfo::setTimeThresh(), mat::Time::toc(), mat::PuriStepInfo::setActualThresh(), mat::Interval::empty(), mat::Interval::increase(), stepComputeInfo(), mat::PuriStepInfo::improveHomoLumo(), and mat::PuriStepInfo::setTimeTotal().
Member Function Documentation
void mat::Purification::purify |
( |
| ) |
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void mat::Purification::step |
( |
| ) |
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References mat::Time::tic(), mat::PuriStepInfo::setChosenThresh(), mat::PuriStepInfo::setMemUsageBeforeTrunc(), mat::PuriStepInfo::setActualThresh(), mat::PuriStepInfo::setTimeThresh(), mat::Time::toc(), mat::PuriStepInfo::getHomo(), mat::Interval::low(), mat::PuriStepInfo::getLumo(), mat::Interval::upp(), mat::PuriStepInfo::getEigAccLoss(), and mat::PuriStepInfo::setTimeTotal().
void mat::Purification::stepComputeInfo |
( |
PuriStepInfo< Treal, VectorType, TdebugPolicy > & |
currentStep | ) |
[protected] |
References mat::Time::tic(), mat::PuriStepInfo::setTimeSquare(), mat::Time::toc(), mat::PuriStepInfo::setNnzX(), mat::PuriStepInfo::setNnzX2(), mat::PuriStepInfo::computeEigAccLoss(), mat::PuriStepInfo::computeExactValues(), mat::PuriStepInfo::setTraceX(), mat::PuriStepInfo::setTraceX2(), mat::euclNorm, mat::frobNorm, mat::PuriStepInfo::setTimeXmX2Norm(), mat::PuriStepInfo::setEigVecPtr(), mat::Interval::increase(), mat::PuriStepInfo::getEigAccLoss(), mat::Interval::upp(), mat::Interval::intersect(), mat::PuriStepInfo::setXmX2EuclNorm(), mat::PuriStepInfo::checkIntervals(), template_blas_sqrt(), mat::PuriStepInfo::improveEigInterval(), mat::PuriStepInfo::getEigInterval(), mat::Interval::length(), and mat::PuriStepInfo::setPoly().
Referenced by Purification().
Member Data Documentation
The documentation for this class was generated from the following file: