Modules

Methods for analyzing the results of electronic structure calculations.

Helper Routines for Computing The Cholesky Decomposition

A Module For Solving Quantum Chemistry Systems using Purification.

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

A module for computing the eigenvalues of a matrix.

A Module For Computing Matrix Exponentials and Logarithms.

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

A module for computing matrix functions based on Hermite polynomials.

Solve the matrix equation AX = B

A module for writing data to the log file.

A Module For Simplfiying Per Element Operations on Matrices.

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.

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

A module for handling scratch memory for distributed matrix multiplication.

A module to manage the process grid.

A Module For Performing Distributed Sparse Matrix Operations.

A Module For Computing The Matrix Sign Function.

A module for performing linear algebra using sparse matrices.

A Module For Storing The Parameters For Iterative Solvers.

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.

A Module For Computing Trigonometric functions of a Matrix.

A module for the triplet data type. Each one stores two indices and a value. This is related to sparse matrices, the referencing indices are usually rows and columns.