A Class For Solving Chemistry Systems Based On Sparse Matrices. More...
#include <GeometryOptimization.h>
Inheritance diagram for NTPoly::GeometryOptimization:
Static Public Member Functions | |
| static void | PurificationExtrapolate (const Matrix_ps &PreviousDensity, const Matrix_ps &Overlap, int nel, Matrix_ps &NewDensity, const SolverParameters &solver_parameters) |
| static void | LowdinExtrapolate (const Matrix_ps &PreviousDensity, const Matrix_ps &OldOverlap, const Matrix_ps &NewOverlap, Matrix_ps &NewDensity, const SolverParameters &solver_parameters) |
Additional Inherited Members | |
 Static Protected Member Functions inherited from NTPoly::SolverBase | |
| static const int * | GetIH (const Matrix_ps &dsm) |
| static int * | GetIH (Matrix_ps &dsm) |
| static const int * | GetIH (const SolverParameters &csp) |
| static int * | GetIH (SolverParameters &csp) |
Detailed Description
A Class For Solving Chemistry Systems Based On Sparse Matrices.
Member Function Documentation
◆ LowdinExtrapolate()
|
static |
Create a new guess at the Density Matrix after updating the geometry. Based on the lowdin algorithm in [1] .
- Parameters
-
PreviousDensity to extrapolate from. OldOverlap the overlap matrix of the old geometry. NewOverlap the overlap matrix of the new geometry. NewDensity the extrapolated density. solver_parameters parameters for the solver
◆ PurificationExtrapolate()
|
static |
Create a new guess at the Density Matrix after updating the geometry. Based on the purification algorithm in [2] .
- Parameters
-
PreviousDensity to extrapolate from. Overlap the overlap matrix of the new geometry. nel the number of electrons. NewDensity the extrapolated density. solver_parameters parameters for the solver
The documentation for this class was generated from the following files:
- /Users/wddawson/Documents/NTPoly/NTPoly-Max/Source/CPlusPlus/GeometryOptimization.h
- /Users/wddawson/Documents/NTPoly/NTPoly-Max/Source/CPlusPlus/GeometryOptimization.cc
