utilities Directory Reference

Files
	density_description_file.cc
	An interface file for writing and reading density matrices to/from a file, including basis set information.
	density_description_file.h
	An interface file for writing and reading density matrices to/from a file, including basis set information.
	density_projection.cc
	Functionality for preparing a starting guess density matrix given a previous density matrix.
	density_projection.h
	Functionality for preparing a starting guess density matrix given a previous density matrix.
	densitymanager.cc
	Functionality for working with the electron density as a function of space, for a given basis set and density matrix.
	densitymanager.h
	Functionality for working with the electron density as a function of space, for a given basis set and density matrix.
	dipole_moment.cc
	Functionality for computing the dipole moment of a molecule for a given density matrix.
	dipole_moment.h
	Functionality for computing the dipole moment of a molecule for a given density matrix.
	integral_matrix_wrappers.cc
	Wrapper routines for different parts of the integral code, including conversion of matrices from/to the hierarchical matrix library (HML) format.
	integral_matrix_wrappers.h
	Wrapper routines for different parts of the integral code, including conversion of matrices from/to the hierarchical matrix library (HML) format.
	mat_acc_extrapolate.h
	Functionality for performing a scan testing different threshold values for some kind of matrix computation.
	matrix_utilities.cc
	Utilities related to the hierarchical matrix library (HML), including functions for setting up permutations of basis functions to increase data locality in the hierarchical matrix data structure.
	matrix_utilities.h
	Utilities related to the hierarchical matrix library (HML), including functions for setting up permutations of basis functions to increase data locality in the hierarchical matrix data structure.
	simple_lanczos.cc
	Simple implementation of the Lanczos method.
	simple_lanczos.h
	Simple implementation of the Lanczos method.