ergo
integrals Directory Reference

Files

 basis_func_extent.cc
 Code for determining extent of basis functions, for 2-electron integral evaluation.
 
 basis_func_extent.h
 Code for determining extent of basis functions, for 2-electron integral evaluation.
 
 basis_func_extent_1el.cc
 Code for determining extent of basis functions, for 1-electron integral evaluation.
 
 basis_func_extent_1el.h
 Code for determining extent of basis functions, for 1-electron integral evaluation.
 
 basis_func_pair_list.cc
 Functions for setting up lists of non-negligible basis function pairs, for 2-electron integrals.
 
 basis_func_pair_list.h
 Functions for setting up lists of non-negligible basis function pairs, for 2-electron integrals.
 
 basis_func_pair_list_1el.cc
 Functions for setting up lists of non-negligible basis function pairs, for 1-electron integrals.
 
 basis_func_pair_list_1el.h
 Functions for setting up lists of non-negligible basis function pairs, for 1-electron integrals.
 
 box_system.cc
 BoxSystem class representing a hierarchical data structure of boxes in 3D space (an oct-tree).
 
 box_system.h
 BoxSystem class representing a hierarchical data structure of boxes in 3D space (an oct-tree).
 
 boysfunction.cc
 Code for Boys function evaluation.
 
 boysfunction.h
 Code for Boys function evaluation.
 
 exponent_list.cc
 ExponentList class for keeping track of a set of unique exponents in Gaussian functions, together with a max coefficient value for each exponent.
 
 exponent_list.h
 ExponentList class for keeping track of a set of unique exponents in Gaussian functions, together with a max coefficient value for each exponent.
 
 hermite_conversion_explicit.cc
 Code for explicitly computing the matrix for conversion between integrals computed for Hermite Gaussians and Cartesian Gaussians, for given nmax and exponent values.
 
 hermite_conversion_explicit.h
 Code for explicitly computing the matrix for conversion between integrals computed for Hermite Gaussians and Cartesian Gaussians, for given nmax and exponent values.
 
 hermite_conversion_prep.cc
 Code for conversion between integrals computed for Hermite Gaussians and Cartesian Gaussians, using saved information from a preparatory step that can be done once and re-used many times.
 
 hermite_conversion_prep.h
 Code for conversion between integrals computed for Hermite Gaussians and Cartesian Gaussians, using saved information from a preparatory step that can be done once and re-used many times.
 
 hermite_conversion_symb.cc
 Code for conversion between integrals computed for Hermite Gaussians and Cartesian Gaussians, using a symbolic conversion matrix.
 
 hermite_conversion_symb.h
 Code for conversion between integrals computed for Hermite Gaussians and Cartesian Gaussians, using a symbolic conversion matrix.
 
 integral_info.cc
 Defines IntegralInfo object, providing the coefficients needed for integral evaluation.
 
 integral_info.h
 Defines IntegralInfo object, providing the coefficients needed for integral evaluation.
 
 integrals_1el.cc
 Code for 1-electron integrals; dense matrix variant of H_core matrix computation.
 
 integrals_1el.h
 Code for 1-electron integrals; dense matrix variant of H_core matrix computation.
 
 integrals_1el_kinetic.cc
 Code for 1-electron integrals, computation of kinetic-energy matrix T.
 
 integrals_1el_kinetic.h
 Code for 1-electron integrals, computation of kinetic-energy matrix T.
 
 integrals_1el_potential.cc
 Code for 1-electron integrals, computation of electron-nuclear potential energy matrix V.
 
 integrals_1el_potential.h
 Code for 1-electron integrals, computation of electron-nuclear potential energy matrix V.
 
 integrals_1el_potential_prep.cc
 Code for 1-electron integrals, preparatory work for computation of electron-nuclear potential energy matrix V.
 
 integrals_1el_potential_prep.h
 Code for 1-electron integrals, preparatory work for computation of electron-nuclear potential energy matrix V.
 
 integrals_1el_single.cc
 Functionality for computing a single 1-electron integral, for a given primitive Gaussian distribution and a given point charge.
 
 integrals_1el_single.h
 Functionality for computing a single 1-electron integral, for a given primitive Gaussian distribution and a given point charge.
 
 integrals_2el.h
 Parameters related to integral evaluation.
 
 integrals_2el_boxed.cc
 Code for 2-electron integrals, computation of Coulomb (J) and HF exchange (K) matrices using a single box.
 
 integrals_2el_boxed.h
 Code for 2-electron integrals, computation of Coulomb (J) and HF exchange (K) matrices using a single box.
 
 integrals_2el_explicit.cc
 Code for explicit computation of 4-index 2-electron integrals.
 
 integrals_2el_explicit.h
 Code for explicit computation of 4-index 2-electron integrals.
 
 integrals_2el_J.cc
 Code for computing the Coulomb matrix J.
 
 integrals_2el_J.h
 Code for computing the Coulomb matrix J.
 
 integrals_2el_J_kernel.cc
 Code for computational kernel for computing the Coulomb matrix J.
 
 integrals_2el_J_kernel.h
 Code for computational kernel for computing the Coulomb matrix J.
 
 integrals_2el_J_mm_kernel.cc
 Code for multipole method computational kernel for computing the Coulomb matrix J.
 
 integrals_2el_J_mm_kernel.h
 Code for multipole method computational kernel for computing the Coulomb matrix J.
 
 integrals_2el_J_mm_utils.cc
 Utility functions related to multipole method, used in construction of the Coulomb matrix J.
 
 integrals_2el_J_mm_utils.h
 Utility functions related to multipole method, used in construction of the Coulomb matrix J.
 
 integrals_2el_K.cc
 Code for computing the Hartree-Fock exchange matrix K.
 
 integrals_2el_K.h
 Code for computing the Hartree-Fock exchange matrix K.
 
 integrals_2el_K_kernel.cc
 Code for computational kernel for computing the Hartree-Fock exchange matrix K.
 
 integrals_2el_K_kernel.h
 Code for computational kernel for computing the Hartree-Fock exchange matrix K.
 
 integrals_2el_K_prep.cc
 Code for preparing for computation of the Hartree-Fock exchange matrix K.
 
 integrals_2el_K_prep.h
 Code for preparing for computation of the Hartree-Fock exchange matrix K.
 
 integrals_2el_K_prep_groups.cc
 Code for preparing basis function group information to be used for computing the Hartree-Fock exchange matrix K.
 
 integrals_2el_K_prep_groups.h
 Code for preparing basis function group information to be used for computing the Hartree-Fock exchange matrix K.
 
 integrals_2el_layer.cc
 Functions for computing dense Coulomb and HF exchange matrices.
 
 integrals_2el_layer.h
 Functions for computing dense Coulomb and HF exchange matrices.
 
 integrals_2el_repeating.cc
 Functionality for keeping track of certain kinds of integrals that are computed repeatedly, saving the computed values instead of recomputing them.
 
 integrals_2el_repeating.h
 Functionality for keeping track of certain kinds of integrals that are computed repeatedly, saving the computed values instead of recomputing them.
 
 integrals_2el_single.cc
 Functionality for computing a single 2-electron integral, for two given primitive Gaussian distributions.
 
 integrals_2el_single.h
 Functionality for computing a single 2-electron integral, for two given primitive Gaussian distributions.
 
 integrals_2el_util_funcs.cc
 Code for utility functions used by 2-electron integral computation (i.e.
 
 integrals_2el_util_funcs.h
 Code for utility functions used by 2-electron integral computation (i.e.
 
 integrals_2el_utils.cc
 Code for various utilities used by 2-electron integral computation (i.e.
 
 integrals_2el_utils.h
 Code for various utilities used by 2-electron integral computation (i.e.
 
 integrals_general.cc
 General functionality related to computation of integrals involving Gaussian basis functions.
 
 integrals_general.h
 General functionality related to computation of integrals involving Gaussian basis functions.
 
 integrals_hermite.cc
 Code for computation of Coulomb integrals of Hermite Gaussians, using the the McMurchie-Davidson scheme as described in the book "Molecular electronic-structure theory" by Trygve Helgaker, Poul Jorgensen, and Jeppe Olsen.
 
 integrals_hermite.h
 Code for computation of Coulomb integrals of Hermite Gaussians, using the the McMurchie-Davidson scheme as described in the book "Molecular electronic-structure theory" by Trygve Helgaker, Poul Jorgensen, and Jeppe Olsen.
 
 matrix_norm.cc
 Code for computing Euclidean norm of a dense matrix.
 
 matrix_norm.h
 Code for computing Euclidean norm of a dense matrix.
 
 mm_limit_table.cc
 MMLimitTable class used to predict the magnitude of contributions when using truncated multipole expansions.
 
 mm_limit_table.h
 MMLimitTable class used to predict the magnitude of contributions when using truncated multipole expansions.
 
 monomial_info.cc
 Code used to organize monomials; contributions like x, y, z, xy, xz etc.
 
 monomial_info.h
 Code used to organize monomials; contributions like x, y, z, xy, xz etc.
 
 multipole.cc
 Code for computing multipole moments, and multipole interaction and translation matrices.
 
 multipole.h
 Code for computing multipole moments, and multipole interaction and translation matrices.
 
 multipole_prep.cc
 This file contains preparatory stuff for computing multipole moments and related things.
 
 multipole_prep.h
 This file contains preparatory stuff for computing multipole moments and related things.
 
 operator_matrix.cc
 Functions for computing the matrix of a dipole/quadrupole/etc operator.
 
 operator_matrix.h
 Functions for computing the matrix of a dipole/quadrupole/etc operator.
 
 organize_distrs.cc
 Code for organizing a given set of primitive Gaussian distributions (typically coming from basis function products); the distributions are grouped according to their location in space, their exponents, etc.
 
 organize_distrs.h
 Code for organizing a given set of primitive Gaussian distributions (typically coming from basis function products); the distributions are grouped according to their location in space, their exponents, etc.
 
 organize_distrs_mm.cc
 Code for organizing a given set of primitive Gaussian distributions (typically coming from basis function products) regarding information related to multipole methods.
 
 organize_distrs_mm.h
 Code for organizing a given set of primitive Gaussian distributions (typically coming from basis function products) regarding information related to multipole methods.
 
 serialization_tools.h
 Tools to simplify serialization of e.g.
 
 simple_sparse_mat.cc
 Simple sparse matrix implementation.
 
 simple_sparse_mat.h
 Simple sparse matrix implementation.