File List

Here is a list of all files with brief descriptions:
documentation/source/mainpage.h [code]Main page in documentation
source/bin2m.ccA program for conversion of binary matrix file to a matlab format file
source/config.h [code]
source/ergo_input_parser.cThe lex input parser
source/ergo_input_processor.cParses the input
source/ergo_input_processor.h [code]
source/ergo_scripted.ccThe main program for the ergo project
source/ergo_scripted.h [code]Ergo input processor definitions
source/fermi_contact.ccImplements "Fermi contact" integrals
source/license.h [code]
source/matrix_typedefs.h [code]Header file with typedefs for matrix and vector types
source/matrix_typedefs_chtml.h [code]Header file with typedefs for matrix types, using either the hierarchical matrix library (HML) or the Chunks and Tasks matrix library (CHTML)
source/registration.ccRegistration of task types and chunk types, relevant only if configuring ergo to use Chunks and Tasks
source/registration.h [code]Registration of task types and chunk types, relevant only if configuring ergo to use Chunks and Tasks
source/slr.ccSimple Linear Response implementation based on the MO orbital picture
source/slr.h [code]Contains a Simple Linear Response implementation based on the MO orbital picture
source/transform.h [code]
source/basisset/basisinfo.ccCode for setting up basis functions starting from shells
source/basisset/basisinfo.h [code]Code for setting up basis functions starting from shells
source/basisset/basisset.ccCode for representing basis set information for Gaussian basis sets, and for parsing a text file specifying such a basisset
source/basisset/basisset.h [code]Code for representing basis set information for Gaussian basis sets, and for parsing a text file specifying such a basisset
source/ci/ci.ccConfiguration Interaction (CI) code
source/ci/ci.h [code]Configuration Interaction (CI) code
source/densfromf/densfromf_full.ccRoutine get_dens_from_fock_full() for getting density matrix from a given Fock matrix using diagonalization
source/densfromf/densfromf_full.h [code]Routine get_dens_from_fock_full() for getting density matrix from a given Fock matrix using diagonalization
source/densfromf/GetDensFromFock.ccRoutines for getting density matrix from a given Fock matrix
source/densfromf/GetDensFromFock.h [code]Routines for getting density matrix from a given Fock matrix
source/densfromf/recursive_expansion/eigenvectors/src/get_eigenvectors.h [code]Defined namespace eigvec containing functions for computing largest eigenvalues and corresponding eigenvectors using the power method or the Lanczos method
source/densfromf/recursive_expansion/eigenvectors/test/test.cc
source/densfromf/recursive_expansion/src/constants.h [code]File contataining definitions of constants used in the recursive expansion
source/densfromf/recursive_expansion/src/puri_info.ccFile containing definitions of functions declared in classes IterationInfo and PuriInfo
source/densfromf/recursive_expansion/src/puri_info.h [code]File containing classes IterationInfo and PuriInfo
source/densfromf/recursive_expansion/src/purification_general.ccFile contataining definitions of various variable used in the recursive density matrix expansion (or density matrix purification)
source/densfromf/recursive_expansion/src/purification_general.h [code]Recursive density matrix expansion (or density matrix purification)
source/densfromf/recursive_expansion/src/purification_sp2.h [code]SP2 recursive density matrix expansion (or density matrix purification)
source/densfromf/recursive_expansion/src/purification_sp2acc.h [code]SP2ACC (SP2 accelerated) recursive density matrix expansion (or density matrix purification)
source/densfromf/recursive_expansion/src/random_matrices.ccFile containing definitions of functions required for testing purposes
source/densfromf/recursive_expansion/src/random_matrices.h [code]Header file containing declarations of functions required for testing purposes
source/dft/aos.ccBlocked version of orbtial evaluation routines
source/dft/aos.h [code]Blocked version of orbtial evaluation routines
source/dft/cubature_rules.ccCode for various cubature rules that can be used for numerical integration
source/dft/cubature_rules.h [code]Code for various cubature rules that can be used for numerical integration
source/dft/dft.h [code]Definitions exported by the DFT module
source/dft/dft_common.ccCommon DFT routines
source/dft/dft_common.h [code]Common DFT routines
source/dft/fun-becke.cImplementation of Becke(88) functional and its derivatives
source/dft/fun-cam.cGeneral CAM functional
source/dft/fun-gga.cImplementation of a functional being a linear combination of other functionals
source/dft/fun-kt.cImplementation of KT functional and its derivatives
source/dft/fun-lb94.cLB94 implementation
source/dft/fun-lyp.cImplementation of LYP functional and its derivatives
source/dft/fun-optx.cImplementation of OPTX exchange functional and its derivatives
source/dft/fun-p86c.cP86c implementation
source/dft/fun-pbec.cPBEc implementation
source/dft/fun-pbex.cPBEx implementation
source/dft/fun-pw86x.cThe PW86 exchange functional and its derivative
source/dft/fun-pw91c.cPW91C implementation
source/dft/fun-pw91x.cPW91X implementation
source/dft/fun-pw92c.cPW92C functional implementation
source/dft/fun-pz81.cPartially automatically generated PZ81 functional
source/dft/fun-slater.cImplementation of Slater functional and its derivatives
source/dft/fun-tester.ccProgram for testing functional routines in the DFT module
source/dft/fun-vwn.cImplementation of VWN functional and its derivatives
source/dft/functionals.cGeneral functional selection and input processing
source/dft/functionals.h [code]Functional library interface
source/dft/grid_atomic.ccImplements radial grid generators
source/dft/grid_atomic.h [code]Implements shared parts of the grid generation code
source/dft/grid_hicu.ccHierarchical Cubature (HiCu) grid generation
source/dft/grid_hicu.h [code]Hierarchical Cubature (HiCu) grid generation
source/dft/grid_interface.h [code]Grid Generator interface
source/dft/grid_matrix.h [code]Generic matrix interface
source/dft/grid_params.h [code]Code organizing various settings related to grids used for numerical integration
source/dft/grid_reader.ccGrid Generator interface
source/dft/grid_reader.h [code]Grid Generator interface
source/dft/grid_stream.ccThis is a streaming version of the linearly-scaling grid generator
source/dft/grid_stream.h [code]Streaming grid generator
source/dft/integrator.ccThe DFT integrator
source/dft/integrator.h [code]The DFT integrator interface
source/dft/lebedev_laikov.ccEvaluate angular grid of requested order
source/dft/lebedev_laikov.h [code]Headers of lebedev_laikov.c
source/dft/lin_trans.ccBlocked DFT Linear Response contribution evaluator
source/dft/lin_trans.h [code]Blocked DFT Linear Response contribution evaluator
source/dft/rho-mat.ccFunctions for density and gradient evaluation
source/dft/rho-mat.h [code]Density and gradient evaluation interface
source/dft/sparse_matrix.ccThe implementation of sparse matrix optimized for XC integration
source/dft/sparse_matrix.h [code]Declares a sparse matrix optimized for the XC code
source/dft/sparse_pattern.ccClass that can be used to store sparse matrix patterns
source/dft/sparse_pattern.h [code]Class that can be used to store sparse matrix patterns
source/dft/xc_evaluators.h [code]Defines LDA and GGA evaluators that work both for dense and sparse matrices
source/dft/xc_matrix.ccThe XC matrix evaluator
source/dft/xc_matrix.h [code]Interface of xc_matrix.cc
source/dft/xc_matrix_sparse.ccThe sparse XC matrix evaluator
source/dft/xc_matrix_sparse.h [code]The sparse XC matrix evaluator
source/electron_dynamics/electron_dynamics.h [code]Parameters related to TDHF electron dynamics
source/electron_dynamics/tdhf_dynamics.ccImplementation of TDHF electron dynamics, explicitly propagating the electron density in time in the precence of a time-dependent electric field
source/electron_dynamics/tdhf_dynamics.h [code]Implementation of TDHF electron dynamics, explicitly propagating the electron density in time in the precence of a time-dependent electric field
source/integrals/basis_func_extent.ccCode for determining extent of basis functions, for 2-electron integral evaluation
source/integrals/basis_func_extent.h [code]Code for determining extent of basis functions, for 2-electron integral evaluation
source/integrals/basis_func_extent_1el.ccCode for determining extent of basis functions, for 1-electron integral evaluation
source/integrals/basis_func_extent_1el.h [code]Code for determining extent of basis functions, for 1-electron integral evaluation
source/integrals/basis_func_pair_list.ccFunctions for setting up lists of non-negligible basis function pairs, for 2-electron integrals
source/integrals/basis_func_pair_list.h [code]Functions for setting up lists of non-negligible basis function pairs, for 2-electron integrals
source/integrals/basis_func_pair_list_1el.ccFunctions for setting up lists of non-negligible basis function pairs, for 1-electron integrals
source/integrals/basis_func_pair_list_1el.h [code]Functions for setting up lists of non-negligible basis function pairs, for 1-electron integrals
source/integrals/box_system.ccBoxSystem class representing a hierarchical data structure of boxes in 3D space (an oct-tree)
source/integrals/box_system.h [code]BoxSystem class representing a hierarchical data structure of boxes in 3D space (an oct-tree)
source/integrals/boysfunction.ccCode for Boys function evaluation
source/integrals/boysfunction.h [code]Code for Boys function evaluation
source/integrals/exponent_list.ccExponentList class for keeping track of a set of unique exponents in Gaussian functions, together with a max coefficient value for each exponent
source/integrals/exponent_list.h [code]ExponentList class for keeping track of a set of unique exponents in Gaussian functions, together with a max coefficient value for each exponent
source/integrals/hermite_conversion_explicit.ccCode for explicitly computing the matrix for conversion between integrals computed for Hermite Gaussians and Cartesian Gaussians, for given nmax and exponent values
source/integrals/hermite_conversion_explicit.h [code]Code for explicitly computing the matrix for conversion between integrals computed for Hermite Gaussians and Cartesian Gaussians, for given nmax and exponent values
source/integrals/hermite_conversion_prep.ccCode 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
source/integrals/hermite_conversion_prep.h [code]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
source/integrals/hermite_conversion_symb.ccCode for conversion between integrals computed for Hermite Gaussians and Cartesian Gaussians, using a symbolic conversion matrix
source/integrals/hermite_conversion_symb.h [code]Code for conversion between integrals computed for Hermite Gaussians and Cartesian Gaussians, using a symbolic conversion matrix
source/integrals/integral_info.ccDefines IntegralInfo object, providing the coefficients needed for integral evaluation
source/integrals/integral_info.h [code]Defines IntegralInfo object, providing the coefficients needed for integral evaluation
source/integrals/integrals_1el.ccCode for 1-electron integrals; dense matrix variant of H_core matrix computation
source/integrals/integrals_1el.h [code]Code for 1-electron integrals; dense matrix variant of H_core matrix computation
source/integrals/integrals_1el_kinetic.ccCode for 1-electron integrals, computation of kinetic-energy matrix T
source/integrals/integrals_1el_kinetic.h [code]Code for 1-electron integrals, computation of kinetic-energy matrix T
source/integrals/integrals_1el_potential.ccCode for 1-electron integrals, computation of electron-nuclear potential energy matrix V
source/integrals/integrals_1el_potential.h [code]Code for 1-electron integrals, computation of electron-nuclear potential energy matrix V
source/integrals/integrals_1el_potential_prep.ccCode for 1-electron integrals, preparatory work for computation of electron-nuclear potential energy matrix V
source/integrals/integrals_1el_potential_prep.h [code]Code for 1-electron integrals, preparatory work for computation of electron-nuclear potential energy matrix V
source/integrals/integrals_1el_single.ccFunctionality for computing a single 1-electron integral, for a given primitive Gaussian distribution and a given point charge
source/integrals/integrals_1el_single.h [code]Functionality for computing a single 1-electron integral, for a given primitive Gaussian distribution and a given point charge
source/integrals/integrals_2el.h [code]Parameters related to integral evaluation
source/integrals/integrals_2el_boxed.ccCode for 2-electron integrals, computation of Coulomb (J) and HF exchange (K) matrices using a single box
source/integrals/integrals_2el_boxed.h [code]Code for 2-electron integrals, computation of Coulomb (J) and HF exchange (K) matrices using a single box
source/integrals/integrals_2el_explicit.ccCode for explicit computation of 4-index 2-electron integrals
source/integrals/integrals_2el_explicit.h [code]Code for explicit computation of 4-index 2-electron integrals
source/integrals/integrals_2el_J.ccCode for computing the Coulomb matrix J
source/integrals/integrals_2el_J.h [code]Code for computing the Coulomb matrix J
source/integrals/integrals_2el_J_kernel.ccCode for computational kernel for computing the Coulomb matrix J
source/integrals/integrals_2el_J_kernel.h [code]Code for computational kernel for computing the Coulomb matrix J
source/integrals/integrals_2el_J_mm_kernel.ccCode for multipole method computational kernel for computing the Coulomb matrix J
source/integrals/integrals_2el_J_mm_kernel.h [code]Code for multipole method computational kernel for computing the Coulomb matrix J
source/integrals/integrals_2el_J_mm_utils.ccUtility functions related to multipole method, used in construction of the Coulomb matrix J
source/integrals/integrals_2el_J_mm_utils.h [code]Utility functions related to multipole method, used in construction of the Coulomb matrix J
source/integrals/integrals_2el_K.ccCode for computing the Hartree-Fock exchange matrix K
source/integrals/integrals_2el_K.h [code]Code for computing the Hartree-Fock exchange matrix K
source/integrals/integrals_2el_K_kernel.ccCode for computational kernel for computing the Hartree-Fock exchange matrix K
source/integrals/integrals_2el_K_kernel.h [code]Code for computational kernel for computing the Hartree-Fock exchange matrix K
source/integrals/integrals_2el_K_prep.ccCode for preparing for computation of the Hartree-Fock exchange matrix K
source/integrals/integrals_2el_K_prep.h [code]Code for preparing for computation of the Hartree-Fock exchange matrix K
source/integrals/integrals_2el_K_prep_groups.ccCode for preparing basis function group information to be used for computing the Hartree-Fock exchange matrix K
source/integrals/integrals_2el_K_prep_groups.h [code]Code for preparing basis function group information to be used for computing the Hartree-Fock exchange matrix K
source/integrals/integrals_2el_layer.ccFunctions for computing dense Coulomb and HF exchange matrices
source/integrals/integrals_2el_layer.h [code]Functions for computing dense Coulomb and HF exchange matrices
source/integrals/integrals_2el_repeating.ccFunctionality for keeping track of certain kinds of integrals that are computed repeatedly, saving the computed values instead of recomputing them
source/integrals/integrals_2el_repeating.h [code]Functionality for keeping track of certain kinds of integrals that are computed repeatedly, saving the computed values instead of recomputing them
source/integrals/integrals_2el_single.ccFunctionality for computing a single 2-electron integral, for two given primitive Gaussian distributions
source/integrals/integrals_2el_single.h [code]Functionality for computing a single 2-electron integral, for two given primitive Gaussian distributions
source/integrals/integrals_2el_util_funcs.ccCode for utility functions used by 2-electron integral computation (i.e
source/integrals/integrals_2el_util_funcs.h [code]Code for utility functions used by 2-electron integral computation (i.e
source/integrals/integrals_2el_utils.ccCode for various utilities used by 2-electron integral computation (i.e
source/integrals/integrals_2el_utils.h [code]Code for various utilities used by 2-electron integral computation (i.e
source/integrals/integrals_general.ccGeneral functionality related to computation of integrals involving Gaussian basis functions
source/integrals/integrals_general.h [code]General functionality related to computation of integrals involving Gaussian basis functions
source/integrals/integrals_hermite.ccCode 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
source/integrals/integrals_hermite.h [code]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
source/integrals/matrix_norm.ccCode for computing Euclidean norm of a dense matrix
source/integrals/matrix_norm.h [code]Code for computing Euclidean norm of a dense matrix
source/integrals/mm_limit_table.ccMMLimitTable class used to predict the magnitude of contributions when using truncated multipole expansions
source/integrals/mm_limit_table.h [code]MMLimitTable class used to predict the magnitude of contributions when using truncated multipole expansions
source/integrals/monomial_info.ccCode used to organize monomials; contributions like x, y, z, xy, xz etc
source/integrals/monomial_info.h [code]Code used to organize monomials; contributions like x, y, z, xy, xz etc
source/integrals/multipole.ccCode for computing multipole moments, and multipole interaction and translation matrices
source/integrals/multipole.h [code]Code for computing multipole moments, and multipole interaction and translation matrices
source/integrals/multipole_prep.ccThis file contains preparatory stuff for computing multipole moments and related things
source/integrals/multipole_prep.h [code]This file contains preparatory stuff for computing multipole moments and related things
source/integrals/operator_matrix.ccFunctions for computing the matrix of a dipole/quadrupole/etc operator
source/integrals/operator_matrix.h [code]Functions for computing the matrix of a dipole/quadrupole/etc operator
source/integrals/organize_distrs.ccCode 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
source/integrals/organize_distrs.h [code]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
source/integrals/organize_distrs_mm.ccCode for organizing a given set of primitive Gaussian distributions (typically coming from basis function products) regarding information related to multipole methods
source/integrals/organize_distrs_mm.h [code]Code for organizing a given set of primitive Gaussian distributions (typically coming from basis function products) regarding information related to multipole methods
source/integrals/serialization_tools.h [code]Tools to simplify serialization of e.g
source/integrals/simple_sparse_mat.ccSimple sparse matrix implementation
source/integrals/simple_sparse_mat.h [code]Simple sparse matrix implementation
source/matrix/allocate.ccCode for memory allocation/deallocation routines used by matrix library
source/matrix/allocate.h [code]Code for memory allocation/deallocation routines used by matrix library
source/matrix/Allocator.h [code]Code for Allocator class used for memory allocation/deallocation in matrix library
source/matrix/AllocatorManager.ccCode for AllocatorManager that is used to allocate memory for submatrices in the hierarchical matrix library
source/matrix/AllocatorManager.h [code]Code for AllocatorManager class used for memory allocation/deallocation in matrix library
source/matrix/API_test.ccTest of the matrix library
source/matrix/bench.ccBenchmark of the matrix library
source/matrix/bench_gemm_only.ccBenchmark of the matrix library with input parameters specifying block sizes, parallel level etc
source/matrix/bisection.h [code]Bisection method
source/matrix/blastime.ccBenchmark code for matrix-matrix multiplication (gemm) operation, measuring timings for different matrix sizes
source/matrix/DebugPolicies.h [code]Classes describing debug policies with different debug levels
source/matrix/Failure.h [code]The Failure class is used for exception handling
source/matrix/FileWritable.ccImplementation of the abstract class FileWritable for simple writing and reading of objects to/from file
source/matrix/FileWritable.h [code]Abstract class for simple writing and reading of objects to/from file
source/matrix/general.h [code]Some general utilities used by other parts of the hierarchical matrix library
source/matrix/Interval.h [code]Interval class
source/matrix/Lanczos.h [code]Class for building Krylov subspaces with the Lanczos method
source/matrix/LanczosLargestMagnitudeEig.h [code]Class for computing the largest magnitude eigenvalue of a symmetric matrix with the Lanczos method
source/matrix/LanczosSeveralLargestEig.h [code]Class for computing several largest (note: not by magnitude) eigenvalues of a symmetric matrix with the Lanczos method
source/matrix/mat_gblas.ccGlobal variables related to timekeeping for matrix operations
source/matrix/mat_gblas.h [code]C++ interface to a subset of BLAS and LAPACK
source/matrix/mat_utils.h [code]Utilities used by other parts of the hierarchical matrix library
source/matrix/matInclude.ccSome utilities related to hierarchical matrix library
source/matrix/matInclude.h [code]Copyright(c) Emanuel Rubensson 2006
source/matrix/Matrix.h [code]The heart of the matrix library
source/matrix/matrix_proxy.h [code]Proxy structs used by the matrix API
source/matrix/MatrixBase.h [code]Base class for matrix API
source/matrix/MatrixGeneral.h [code]General matrix class
source/matrix/MatrixHierarchicBase.h [code]Base class for Matrix
source/matrix/MatrixSymmetric.h [code]Symmetric matrix class
source/matrix/MatrixTriangular.h [code]Triangular matrix class
source/matrix/MatrixTridiagSymmetric.h [code]Class for tridiagonal symmetric matrices
source/matrix/Memory_buffer_thread.ccCode for managing aligned memory buffers, used if SSE intrinsics enabled
source/matrix/Memory_buffer_thread.h [code]Code for managing aligned memory buffers, used if SSE intrinsics enabled
source/matrix/Perturb_Test.ccTest of the denaity matrix perturbation iterations
source/matrix/Perturbation.h [code]Perturbation theory class
source/matrix/SizesAndBlocks.ccClass used to keep track of the block sizes used at different levels in the hierarchical matrix data structure
source/matrix/SizesAndBlocks.h [code]Class used to keep track of the block sizes used at different levels in the hierarchical matrix data structure
source/matrix/sort.h [code]A quicksort implementation
source/matrix/TC2.h [code]Trace correcting purification class
source/matrix/test_LanczosSeveralLargestEig.ccCode for testing functionality for somputing several eigenpairs using the Lanczos method
source/matrix/test_vector.ccTest code testing creation of vector objects using the hierarchical vector data structure in the hierarchical matrix library
source/matrix/testOmpFail.ccTest code designed to detect a certain kind of compiler bug that appeared when certain compilers are used with OpenMP
source/matrix/truncation.h [code]Classes for truncation of small matrix elements
source/matrix/ValidPtr.h [code]Smart pointer class to control access to object
source/matrix/Vector.h [code]Copyright(c) Emanuel Rubensson 2006
source/matrix/VectorGeneral.h [code]General vector class
source/matrix/VectorHierarchicBase.h [code]Base class for Vector
source/matrix/gemm_sse/common.h [code]Macros for inlining and static assertions and structs for access to matrix elements specifying the layout of matrix entries in memory
source/matrix/gemm_sse/g_intrin.h [code]Templates for convenient access to intrinsic instructions
source/matrix/gemm_sse/gemm_sse.h [code]Generalized matrix matrix multiplication using SSE intrinsics
source/matrix/gemm_sse/mm_kernel_inner_sse2_A.h [code]Templates for efficient gemm kernels
source/matrix/gemm_sse/mm_kernel_outer_A.h [code]Templates for efficient gemm kernels
source/matrix/gemm_sse/vector_intrin.h [code]Vector template for convenient access to SIMD operations
source/matrix/template_lapack/blas/template_blas_asum.h [code]
source/matrix/template_lapack/blas/template_blas_axpy.h [code]
source/matrix/template_lapack/blas/template_blas_basicmath.cc
source/matrix/template_lapack/blas/template_blas_basicmath.h [code]
source/matrix/template_lapack/blas/template_blas_common.cc
source/matrix/template_lapack/blas/template_blas_common.h [code]
source/matrix/template_lapack/blas/template_blas_copy.h [code]
source/matrix/template_lapack/blas/template_blas_dot.h [code]
source/matrix/template_lapack/blas/template_blas_gemm.h [code]
source/matrix/template_lapack/blas/template_blas_gemv.h [code]
source/matrix/template_lapack/blas/template_blas_ger.h [code]
source/matrix/template_lapack/blas/template_blas_idamax.h [code]
source/matrix/template_lapack/blas/template_blas_nrm2.h [code]
source/matrix/template_lapack/blas/template_blas_num_limits.h [code]
source/matrix/template_lapack/blas/template_blas_rot.h [code]
source/matrix/template_lapack/blas/template_blas_scal.h [code]
source/matrix/template_lapack/blas/template_blas_spmv.h [code]
source/matrix/template_lapack/blas/template_blas_spr.h [code]
source/matrix/template_lapack/blas/template_blas_spr2.h [code]
source/matrix/template_lapack/blas/template_blas_swap.h [code]
source/matrix/template_lapack/blas/template_blas_symm.h [code]
source/matrix/template_lapack/blas/template_blas_symv.h [code]
source/matrix/template_lapack/blas/template_blas_syr2.h [code]
source/matrix/template_lapack/blas/template_blas_syr2k.h [code]
source/matrix/template_lapack/blas/template_blas_syrk.h [code]
source/matrix/template_lapack/blas/template_blas_test.cc
source/matrix/template_lapack/blas/template_blas_test_threaded.cc
source/matrix/template_lapack/blas/template_blas_tpmv.h [code]
source/matrix/template_lapack/blas/template_blas_tpsv.h [code]
source/matrix/template_lapack/blas/template_blas_trmm.h [code]
source/matrix/template_lapack/blas/template_blas_trmv.h [code]
source/matrix/template_lapack/blas/template_blas_trsm.h [code]
source/matrix/template_lapack/blas/template_blas_trsv.h [code]
source/matrix/template_lapack/lapack/template_lapack_common.cc
source/matrix/template_lapack/lapack/template_lapack_common.h [code]
source/matrix/template_lapack/lapack/template_lapack_geqr2.h [code]
source/matrix/template_lapack/lapack/template_lapack_geqrf.h [code]
source/matrix/template_lapack/lapack/template_lapack_gesv.h [code]
source/matrix/template_lapack/lapack/template_lapack_getf2.h [code]
source/matrix/template_lapack/lapack/template_lapack_getrf.h [code]
source/matrix/template_lapack/lapack/template_lapack_getrs.h [code]
source/matrix/template_lapack/lapack/template_lapack_ggbak.h [code]
source/matrix/template_lapack/lapack/template_lapack_ggbal.h [code]
source/matrix/template_lapack/lapack/template_lapack_ggev.h [code]
source/matrix/template_lapack/lapack/template_lapack_gghrd.h [code]
source/matrix/template_lapack/lapack/template_lapack_hgeqz.h [code]
source/matrix/template_lapack/lapack/template_lapack_isnan.h [code]
source/matrix/template_lapack/lapack/template_lapack_labad.h [code]
source/matrix/template_lapack/lapack/template_lapack_lacon.h [code]
source/matrix/template_lapack/lapack/template_lapack_lacpy.h [code]
source/matrix/template_lapack/lapack/template_lapack_ladiv.h [code]
source/matrix/template_lapack/lapack/template_lapack_lae2.h [code]
source/matrix/template_lapack/lapack/template_lapack_laebz.h [code]
source/matrix/template_lapack/lapack/template_lapack_laev2.h [code]
source/matrix/template_lapack/lapack/template_lapack_lag2.h [code]
source/matrix/template_lapack/lapack/template_lapack_lagtf.h [code]
source/matrix/template_lapack/lapack/template_lapack_lagts.h [code]
source/matrix/template_lapack/lapack/template_lapack_laisnan.h [code]
source/matrix/template_lapack/lapack/template_lapack_laln2.h [code]
source/matrix/template_lapack/lapack/template_lapack_lamch.h [code]
source/matrix/template_lapack/lapack/template_lapack_laneg.h [code]
source/matrix/template_lapack/lapack/template_lapack_lange.h [code]
source/matrix/template_lapack/lapack/template_lapack_lanhs.h [code]
source/matrix/template_lapack/lapack/template_lapack_lanst.h [code]
source/matrix/template_lapack/lapack/template_lapack_lansy.h [code]
source/matrix/template_lapack/lapack/template_lapack_lapy2.h [code]
source/matrix/template_lapack/lapack/template_lapack_lapy3.h [code]
source/matrix/template_lapack/lapack/template_lapack_lar1v.h [code]
source/matrix/template_lapack/lapack/template_lapack_larf.h [code]
source/matrix/template_lapack/lapack/template_lapack_larfb.h [code]
source/matrix/template_lapack/lapack/template_lapack_larfg.h [code]
source/matrix/template_lapack/lapack/template_lapack_larft.h [code]
source/matrix/template_lapack/lapack/template_lapack_larnv.h [code]
source/matrix/template_lapack/lapack/template_lapack_larra.h [code]
source/matrix/template_lapack/lapack/template_lapack_larrb.h [code]
source/matrix/template_lapack/lapack/template_lapack_larrc.h [code]
source/matrix/template_lapack/lapack/template_lapack_larrd.h [code]
source/matrix/template_lapack/lapack/template_lapack_larre.h [code]
source/matrix/template_lapack/lapack/template_lapack_larrf.h [code]
source/matrix/template_lapack/lapack/template_lapack_larrj.h [code]
source/matrix/template_lapack/lapack/template_lapack_larrk.h [code]
source/matrix/template_lapack/lapack/template_lapack_larrr.h [code]
source/matrix/template_lapack/lapack/template_lapack_larrv.h [code]
source/matrix/template_lapack/lapack/template_lapack_lartg.h [code]
source/matrix/template_lapack/lapack/template_lapack_laruv.h [code]
source/matrix/template_lapack/lapack/template_lapack_lascl.h [code]
source/matrix/template_lapack/lapack/template_lapack_laset.h [code]
source/matrix/template_lapack/lapack/template_lapack_lasq2.h [code]
source/matrix/template_lapack/lapack/template_lapack_lasq3.h [code]
source/matrix/template_lapack/lapack/template_lapack_lasq4.h [code]
source/matrix/template_lapack/lapack/template_lapack_lasq5.h [code]
source/matrix/template_lapack/lapack/template_lapack_lasq6.h [code]
source/matrix/template_lapack/lapack/template_lapack_lasr.h [code]
source/matrix/template_lapack/lapack/template_lapack_lasrt.h [code]
source/matrix/template_lapack/lapack/template_lapack_lasv2.h [code]
source/matrix/template_lapack/lapack/template_lapack_laswp.h [code]
source/matrix/template_lapack/lapack/template_lapack_latrd.h [code]
source/matrix/template_lapack/lapack/template_lapack_latrs.h [code]
source/matrix/template_lapack/lapack/template_lapack_org2l.h [code]
source/matrix/template_lapack/lapack/template_lapack_org2r.h [code]
source/matrix/template_lapack/lapack/template_lapack_orgql.h [code]
source/matrix/template_lapack/lapack/template_lapack_orgqr.h [code]
source/matrix/template_lapack/lapack/template_lapack_orgtr.h [code]
source/matrix/template_lapack/lapack/template_lapack_orm2r.h [code]
source/matrix/template_lapack/lapack/template_lapack_ormqr.h [code]
source/matrix/template_lapack/lapack/template_lapack_pocon.h [code]
source/matrix/template_lapack/lapack/template_lapack_potf2.h [code]
source/matrix/template_lapack/lapack/template_lapack_potrf.h [code]
source/matrix/template_lapack/lapack/template_lapack_pptrf.h [code]
source/matrix/template_lapack/lapack/template_lapack_rscl.h [code]
source/matrix/template_lapack/lapack/template_lapack_spgst.h [code]
source/matrix/template_lapack/lapack/template_lapack_stebz.h [code]
source/matrix/template_lapack/lapack/template_lapack_stein.h [code]
source/matrix/template_lapack/lapack/template_lapack_stemr.h [code]
source/matrix/template_lapack/lapack/template_lapack_steqr.h [code]
source/matrix/template_lapack/lapack/template_lapack_sterf.h [code]
source/matrix/template_lapack/lapack/template_lapack_stevr.h [code]
source/matrix/template_lapack/lapack/template_lapack_stevx.h [code]
source/matrix/template_lapack/lapack/template_lapack_syev.h [code]
source/matrix/template_lapack/lapack/template_lapack_sygs2.h [code]
source/matrix/template_lapack/lapack/template_lapack_sygst.h [code]
source/matrix/template_lapack/lapack/template_lapack_sygv.h [code]
source/matrix/template_lapack/lapack/template_lapack_sytd2.h [code]
source/matrix/template_lapack/lapack/template_lapack_sytrd.h [code]
source/matrix/template_lapack/lapack/template_lapack_test.cc
source/matrix/template_lapack/lapack/template_lapack_test_threaded.cc
source/matrix/template_lapack/lapack/template_lapack_tgevc.h [code]
source/matrix/template_lapack/lapack/template_lapack_tptri.h [code]
source/matrix/template_lapack/lapack/template_lapack_trti2.h [code]
source/matrix/template_lapack/lapack/template_lapack_trtri.h [code]
source/scf/diis_general.ccGeneral DIISManager class that can be used as a base class in implementations of direct inversion in the iterative subspace (DIIS) for restricted and unrestricted cases
source/scf/diis_general.h [code]General DIISManager class that can be used as a base class in implementations of direct inversion in the iterative subspace (DIIS) for restricted and unrestricted cases
source/scf/diis_restricted.ccDIISManagerRestricted class implementing direct inversion in the iterative subspace (DIIS) for restricted SCF calculations
source/scf/diis_restricted.h [code]DIISManagerRestricted class implementing direct inversion in the iterative subspace (DIIS) for restricted SCF calculations
source/scf/diis_unrestricted.ccDIISManagerUnrestricted class implementing direct inversion in the iterative subspace (DIIS) for unrestricted SCF calculations
source/scf/diis_unrestricted.h [code]DIISManagerUnrestricted class implementing direct inversion in the iterative subspace (DIIS) for unrestricted SCF calculations
source/scf/scf.ccCode for classes containing various options related to self-consistent field (SCF) calculations
source/scf/scf.h [code]Code for classes containing various options related to self-consistent field (SCF) calculations
source/scf/SCF_general.ccClass for self-consistent field (SCF) procedure; base class that can be used for both restricted and unrestricted cases
source/scf/SCF_general.h [code]Class for self-consistent field (SCF) procedure; base class that can be used for both restricted and unrestricted cases
source/scf/SCF_restricted.ccClass for self-consistent field (SCF) procedure; spin-restricted case
source/scf/SCF_restricted.h [code]Class for self-consistent field (SCF) procedure; spin-restricted case
source/scf/SCF_statistics.ccClass for keeping timings and other statistics related to self-consistent field (SCF) procedure
source/scf/SCF_statistics.h [code]Class for keeping timings and other statistics related to self-consistent field (SCF) procedure
source/scf/SCF_unrestricted.ccClass for self-consistent field (SCF) procedure; spin-unrestricted case
source/scf/SCF_unrestricted.h [code]Class for self-consistent field (SCF) procedure; spin-unrestricted case
source/scf/scf_utils.ccVarious utilities used by self-consistent field (SCF) code
source/scf/scf_utils.h [code]Various utilities used by self-consistent field (SCF) code
source/test/basicmath_test.ccTests some basic math functions such as template_blas_sqrt() template_blas_log() etc to see that they are working properly and that they deliver the expected accuracy
source/test/boys_function_test.ccTests the Boys function evaluation accuracy
source/test/csr_matrix_test.ccTests the CSR matrix functionality in utilities_basic/csr_matrix by e.g
source/test/explicit_integral_test.ccTests the explicit computation of 2-electron integrals by moving basis functions by small distances and verifying that the computed 2-el integrals vary smoothly
source/test/gradient_test.ccTests the gradient computation
source/test/grid_test.ccTests the DFT grid generation
source/test/jmat_extrapolate_test.ccTests the error extrapolation scheme for the Coulomb matrix
source/test/jmat_test.ccTests the sparse Coulomb matrix construction
source/test/kmat_nosymm_test.ccTests the sparse exchange matrix construction for non-symmetric density matrices
source/test/kmat_symm_test.cc
source/test/kmat_test.ccTests the sparse exchange matrix construction
source/test/lapack_test.ccTests some LAPACK functions such as template_lapack_???() etc to see that they are working properly and that they deliver the expected accuracy
source/test/many_h_atoms_test.ccTests the simple case of many well-separated H atoms with just one basis function for each atom
source/test/mat_performance_test.ccPerforms some matrix-matrix multiplication operations and outputs timings
source/test/mat_thread_test.ccPerforms some matrix operations and outputs timings
source/test/matmem_test.ccTests matrix library memory usage
source/test/mmul_rectangular_test.ccTests and measures timings for matrix-matrix multiplication using BLAS and compares to a naive implementation, for rectangular matrices
source/test/mmul_simple_many_test.ccTests and measures timings for matrix-matrix multiplication using BLAS and compares to a naive implementation
source/test/mmul_simple_test.ccTests and measures timings for matrix-matrix multiplication using BLAS and compares to a naive implementation
source/test/naive_response_test.ccTests naive implementation of linear response calculation
source/test/recexp_diag_test.ccTest serial recursive expansion on a diagonal matrix
source/test/recexp_eigenv_test.ccTest serial recursive expansion and computation of homo and lumo eigenvectors of a diagonal matrix with given eigenspectrum
source/test/recexp_randsym_test.ccTest serial recursive expansion on a random matrix
source/test/recexp_sprandsym.ccTest serial recursive expansion and computation of homo and lumo eigenvectors of a sparse matrix with a given eigenspectrum
source/test/recexp_test.ccTest serial recursive expansion on a random symmetric matrix or matrix from a given binary file
source/test/registration.ccRegistration of task types and chunk types, relevant only if configuring ergo to use Chunks and Tasks
source/test/registration.h [code]Registration of task types and chunk types, relevant only if configuring ergo to use Chunks and Tasks
source/test/simple_ort_puri_test.ccPerforms some simple tests of density matrix purification in orthogonal basis using artificialy generated input matrices
source/test/stream_test.ccTests the streaming grid generator
source/test/tmat_test.ccTests the kinetic energy matrix construction
source/test/vmat_test.ccTests the potential energy matrix construction
source/test/xcmat_nan_inf_test.ccTests that the DFT XC matrix construction does not result in "nan" or "inf" values
source/test/xcmat_r_u_test.ccTests the DFT XC matrix construction
source/test/xcmat_sparse_test.ccTests the sparse XC matrix construction
source/test/xcmat_test.ccTests the DFT XC matrix construction
source/utilities/density_description_file.ccAn interface file for writing and reading density matrices to/from a file, including basis set information
source/utilities/density_description_file.h [code]An interface file for writing and reading density matrices to/from a file, including basis set information
source/utilities/density_projection.ccFunctionality for preparing a starting guess density matrix given a previous density matrix
source/utilities/density_projection.h [code]Functionality for preparing a starting guess density matrix given a previous density matrix
source/utilities/densitymanager.ccFunctionality for working with the electron density as a function of space, for a given basis set and density matrix
source/utilities/densitymanager.h [code]Functionality for working with the electron density as a function of space, for a given basis set and density matrix
source/utilities/dipole_moment.ccFunctionality for computing the dipole moment of a molecule for a given density matrix
source/utilities/dipole_moment.h [code]Functionality for computing the dipole moment of a molecule for a given density matrix
source/utilities/integral_matrix_wrappers.ccWrapper routines for different parts of the integral code, including conversion of matrices from/to the hierarchical matrix library (HML) format
source/utilities/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
source/utilities/mat_acc_extrapolate.h [code]Functionality for performing a scan testing different threshold values for some kind of matrix computation
source/utilities/matrix_utilities.ccUtilities 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
source/utilities/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
source/utilities/simple_lanczos.ccSimple implementation of the Lanczos method
source/utilities/simple_lanczos.h [code]Simple implementation of the Lanczos method
source/utilities_basic/atom_labels.ccProvides a way to map atom labels to their charges
source/utilities_basic/atom_labels.h [code]Provides a way to map atom labels to their charges
source/utilities_basic/barrier.cImplements a pthread-compatible barrier
source/utilities_basic/barrier.h [code]Declares a pthread-compatible barrier
source/utilities_basic/csr_matrix.ccCompressed sparse row (CSR) matrix functionality
source/utilities_basic/csr_matrix.h [code]Compressed sparse row (CSR) matrix functionality
source/utilities_basic/machine_epsilon.ccFunctionality for determining an approximate value of the "machine epsilon" -- the smallest number that can be added to 1 giving a result different from 1, using the ergo_real floating-point type
source/utilities_basic/machine_epsilon.h [code]Functionality for determining an approximate value of the "machine epsilon" -- the smallest number that can be added to 1 giving a result different from 1, using the ergo_real floating-point type
source/utilities_basic/matrix_algebra.ccA few matrix algebra routines for dense matrices
source/utilities_basic/matrix_algebra.h [code]A few matrix algebra routines for dense matrices
source/utilities_basic/memorymanag.ccMemory allocation/deallocation routines
source/utilities_basic/memorymanag.h [code]Memory allocation/deallocation routines
source/utilities_basic/molecule.ccClass representing a molecule as a set of atoms with assiciated coordinates and charges of the atomic nuclei
source/utilities_basic/molecule.h [code]Class representing a molecule as a set of atoms with assiciated coordinates and charges of the atomic nuclei
source/utilities_basic/output.ccFunctionality for writing output messages to a text file
source/utilities_basic/output.h [code]Functionality for writing output messages to a text file
source/utilities_basic/pi.h [code]Constants for the number pi and some related numbers like sqrt(pi)
source/utilities_basic/polydegree.h [code]Constant determining which kinds of Gaussian basis functions are allowed; s, p, d, f, etc
source/utilities_basic/realtype.h [code]Definition of the main floating-point datatype used; the ergo_real type
source/utilities_basic/solve_lin_eq_syst.ccFunctionality for solving linear equation systems
source/utilities_basic/solve_lin_eq_syst.h [code]Functionality for solving linear equation systems
source/utilities_basic/units.h [code]Constants for conversion between units for some common units like Angstrom, electron-volt (eV), Kelvin etc
source/utilities_basic/utilities.ccBasic OS access utilities
source/utilities_basic/utilities.h [code]Basic OS access utilities
source/utilities_basic/xyz_file_parser.ccFunctionality for parsing a file in xyz file format, storing the result as a molecule object
source/utilities_basic/xyz_file_parser.h [code]Functionality for parsing a file in xyz file format, storing the result as a molecule object
source/utilities_basic/file_tools/src/files_dense.ccFile containing definition of functions for reading/writing dense matrices and vectors
source/utilities_basic/file_tools/src/files_dense.h [code]File containing declaration of functions for reading/writing dense matrices and vectors
source/utilities_basic/file_tools/src/files_sparse.ccFile containing definitions of functions for reading/writing sparse matrices from/to mtx (MatrixMarket format) files
source/utilities_basic/file_tools/src/files_sparse.h [code]File containing declarations of functions for reading/writing sparse matrices from/to mtx (MatrixMarket format) files
source/utilities_basic/file_tools/src/files_sparse_bin.ccFile containing definitions of functions for reading/writing sparse matrices from/to binary files
source/utilities_basic/file_tools/src/files_sparse_bin.h [code]File containing declaration of functions for reading/writing sparse matrices from/to binary files
source/utilities_basic/file_tools/src/mmio.cMatrix Market I/O library for ANSI C
source/utilities_basic/file_tools/src/mmio.h [code]Matrix Market I/O library for ANSI C
source/utilities_basic/file_tools/test/test.ccFile containg tests for reading/writing sparse matrices from/to mtx files and dense matrices from/to binary files

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