Modules

ModuleSource FileDescription
AnalysisModuleAnalysisModule.F90

Methods for analyzing the results of electronic structure calculations.

ChebyshevSolversModuleChebyshevSolversModule.F90

A Module For Computing Matrix functions based on Chebyshev polynomials.

CholeskyModuleCholeskySolversModule.F90

Helper Routines for Computing The Cholesky Decomposition

DataTypesModuleDataTypesModule.F90

A module to store specifications for basic data types.

DensityMatrixSolversModuleDensityMatrixSolversModule.F90

A Module For Solving Quantum Chemistry Systems using Purification.

DMatrixModuleDMatrixModule.F90

This module allows one to convert a sparse matrix to a dense matrix. It also

EigenBoundsModuleEigenBoundsModule.F90

A module for computing estimates of the bounds of the spectrum of a matrix.

ErrorModuleErrorModule.F90

A (under development) module to do handle error passing.

ExponentialSolversModuleExponentialSolversModule.F90

A Module For Computing Matrix Exponentials and Logarithms.

GemmTasksModuleGemmTasksModule.F90

This module contains some enumerators which name the tasks for Gemm.

GeometryOptimizationModuleGeometryOptimizationModule.F90

A Module For Geometry Optimization

HermiteSolversModuleHermiteSolversModule.F90

A module for computing matrix functions based on Hermite polynomials.

InverseSolversModuleInverseSolversModule.F90

A Module For Computing The Inverse of a Matrix.

LinearSolversModuleLinearSolversModule.F90

Solve the matrix equation AX = B

LoadBalancerModuleLoadBalancerModule.F90

Module for load balancing the matrix multiplication calculation.

LoggingModuleLoggingModule.F90

A module for writing data to the log file.

MatrixConversionModuleMatrixConversionModule.F90

This module contains helper routines for converting an NTPoly matrix to data structures used in other programs.

MatrixMapsModuleMatrixMapsModule.F90

A Module For Simplfiying Per Element Operations on Matrices.

MatrixMarketModuleMatrixMarketModule.F90

This module contains helpers for processing matrix market files.

MatrixMemoryPoolModuleMatrixMemoryPoolModule.F90

A module for handling scratch memory for matrix multiplication. The purpose of this module is to avoid having to allocate memory on the heap during a matrix multiply, and to manage the underlying hash table.

MatrixReduceModuleMatrixReduceModule.F90

Module for reducing matrices across processes.

NTMPIModuleNTMPIModule.F90

This module wraps the MPI include statement because on certain platforms just writing "USE MPI" does not work.

PermutationModulePermutationModule.F90

Module for load balancing the matrix multiplication calculation.

PMatrixMemoryPoolModulePMatrixMemoryPoolModule.F90

A module for handling scratch memory for distributed matrix multiplication.

PolynomialSolversModulePolynomialSolversModule.F90

A Module For Computing General Matrix Polynomials.

ProcessGridModuleProcessGridModule.F90

A module to manage the process grid.

PSMatrixAlgebraModulePSMatrixAlgebraModule.F90

A Module For Performing Distributed Sparse Matrix Algebra Operations.

PSMatrixModulePSMatrixModule.F90

A Module For Performing Distributed Sparse Matrix Operations.

RootSolversModuleRootSolversModule.F90

A Module For Computing General Matrix Roots.

SignSolversModuleSignSolversModule.F90

A Module For Computing The Matrix Sign Function.

SMatrixAlgebraModuleSMatrixAlgebraModule.F90

A module for performing linear algebra using sparse matrices.

SMatrixModuleSMatrixModule.F90

A module for handling locally stored CSR matrices.

SolverParametersModuleSolverParametersModule.F90

A Module For Storing The Parameters For Iterative Solvers.

SquareRootSolversModuleSquareRootSolversModule.F90

A Module For Computing The Square Root of a Matrix.

SVectorModuleSVectorModule.F90

A module for handling compressed vectors. Compressed vectors are stored in two lists. The first is a list of indices, the second a list of values.

TimerModuleTimerModule.F90

A module to do timings.

TrigonometrySolversModuleTrigonometrySolversModule.F90

A Module For Computing Trigonometric functions of a Matrix.

TripletListModuleTripletListModule.F90

A Module For Storing Lists of Triplets.

TripletModuleTripletModule.F90

A Module For Storing Triplets of Integer, Integer, Value.