ergo
utilities Directory Reference

Files

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