A class for computing the density matrix based on minimization methods. More...
#include <MinimizerSolvers.h>
Inheritance diagram for NTPoly::MinimizerSolvers:
Static Public Member Functions | |
| static void | ConjugateGradient (const DistributedSparseMatrix &Hamiltonian, const DistributedSparseMatrix &InverseSquareRoot, int nel, DistributedSparseMatrix &Density, double &chemical_potential_out, const IterativeSolverParameters &solver_parameters) |
Additional Inherited Members | |
 Static Protected Member Functions inherited from NTPoly::SolverBase | |
| static const int * | GetIH (const DistributedSparseMatrix &dsm) |
| static int * | GetIH (DistributedSparseMatrix &dsm) |
| static const int * | GetIH (const IterativeSolverParameters &csp) |
| static int * | GetIH (IterativeSolverParameters &csp) |
| static const int * | GetIH (const FixedSolverParameters &csp) |
| static int * | GetIH (FixedSolverParameters &csp) |
Detailed Description
A class for computing the density matrix based on minimization methods.
Member Function Documentation
◆ ConjugateGradient()
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static |
Compute the density matrix from a Hamiltonian using the CG method. Based on two papers. Based on two papers. The first by Scuseria [6] and then Challacombe [2]
- Parameters
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Hamiltonian the matrix to compute the corresponding density from. InverseSquareRoot of the overlap matrix. nel the number of electrons. Density the density matrix computed by this routine. chemical_potential_out the chemical potential calculated. solver_parameters parameters for the solver
The documentation for this class was generated from the following files:
- /Users/dawson/Desktop/simple/Source/CPlusPlus/MinimizerSolvers.h
- /Users/dawson/Desktop/simple/Source/CPlusPlus/MinimizerSolvers.cc
