File List

Here is a list of all files with brief descriptions:

[detail level 12345]

▼ documentation
► source
mainpage.h	Main page in documentation
▼ source
► basisset
basisinfo.cc	Code for setting up basis functions starting from shells
basisinfo.h
basisset.cc	Code for parsing a text file specifying a basisset
basisset.h
► ci
ci.cc	Configuration Interaction (CI) code
ci.h
► densfromf
► purification
Purification_scaled.h	Purification_scaled class
Step.h	Step class
test.cc
TestMatrix.h
densfromf_full.cc	Routine get_dens_from_fock_full() for getting density matrix from a given Fock matrix using diagonalization
densfromf_full.h
densfromf_general.cc	Routine get_dens_from_fock_general() for getting density matrix from a given Fock matrix
densfromf_general.h
densfromf_sparse.cc	Routine get_dens_from_fock_sparse() for getting density matrix from a given Fock matrix using purification
densfromf_sparse.h
densfromf_stochastic.cc	Routine get_dens_from_fock_stochastic() for getting density matrix from a given Fock matrix using stochastic orbitals
densfromf_stochastic.h
puri_mmul_tests.cc
puri_mmul_tests.h
simple_purification.cc
simple_purification.h
► dft
aos.cc	Blocked version of orbtial evaluation routines
aos.h	Blocked version of orbtial evaluation routines
cubature_rules.cc
cubature_rules.h
dft.h	Definitions exported by the DFT module
dft_common.cc	Common DFT routines
dft_common.h
fun-becke.c	Implementation of Becke(88) functional and its derivatives
fun-cam.c	General CAM functional
fun-gga.c	Implementation of a functional being a linear combination of other functionals
fun-kt.c	Implementation of KT functional and its derivatives
fun-lb94.c	LB94 implementation
fun-lyp.c	Implementation of LYP functional and its derivatives
fun-optx.c	Implementation of OPTX exchange functional and its derivatives
fun-p86c.c	P86c implementation
fun-pbec.c	PBEc implementation
fun-pbex.c	PBEx implementation
fun-pw86x.c	The PW86 exchange functional and its derivative
fun-pw91c.c	PW91C implementation
fun-pw91x.c
fun-pw92c.c	PW92C functional implementation
fun-pz81.c	Partially automatically generated PZ81 functional
fun-slater.c	Implementation of Slater functional and its derivatives
fun-tester.cc	Program for testing functional routines in the DFT module
fun-vwn.c	Implementation of VWN functional and its derivatives
functionals.c	General functional selection and input processing
functionals.h	Functional library interface
grid_atomic.cc	Implements radial grid generators
grid_atomic.h	Implements shared parts of the grid generation code
grid_hicu.cc
grid_hicu.h
grid_interface.h	Grid Generator interface
grid_matrix.h
grid_params.h
grid_reader.cc
grid_reader.h	Grid Generator interface
grid_stream.cc	This is a streaming version of the linearly-scaling grid generator
grid_stream.h	Streaming grid generator
integrator.cc	The DFT integrator
integrator.h	The DFT integrator interface
lebedev_laikov.cc	Evaluate angular grid of requested order
lebedev_laikov.h	Headers of lebedev_laikov.c
lin_trans.cc	Blocked DFT Linear Response contribution evaluator
lin_trans.h
rho-mat.cc	Functions for density and gradient evaluation
rho-mat.h	Density and gradient evaluation interface
sparse_matrix.cc	The implementation of sparse matrix optimized for XC integration
sparse_matrix.h	Declares a sparse matrix optimized for the XC code
sparse_pattern.cc
sparse_pattern.h
xc_matrix.cc	The XC matrix evaluator
xc_matrix.h	Interface of xc_matrix.cc
xc_matrix_sparse.cc	The sparse XC matrix evaluator
xc_matrix_sparse.h
► electron_dynamics
electron_dynamics.h
tdhf_dynamics.cc
tdhf_dynamics.h
► integrals
basis_func_extent.cc
basis_func_extent.h
basis_func_extent_1el.cc
basis_func_extent_1el.h
basis_func_pair_list.cc
basis_func_pair_list.h
basis_func_pair_list_1el.cc
basis_func_pair_list_1el.h
box_system.cc	The idea is that you have a list of items at different points in space, and you want a hierarchical system of boxes containing those items
box_system.h
boysfunction.cc
boysfunction.h
densityfitting.cc
densityfitting.h
exponent_list.cc
exponent_list.h
hermite_conversion_explicit.cc
hermite_conversion_explicit.h
hermite_conversion_prep.cc
hermite_conversion_prep.h
hermite_conversion_symb.cc
hermite_conversion_symb.h
integral_info.cc	Defines IntegralInfo object
integral_info.h
integrals_1el.cc
integrals_1el.h
integrals_1el_kinetic.cc
integrals_1el_kinetic.h
integrals_1el_potential.cc
integrals_1el_potential.h
integrals_1el_single.cc
integrals_1el_single.h
integrals_2el.h
integrals_2el_boxed.cc
integrals_2el_boxed.h
integrals_2el_coulomb.cc
integrals_2el_coulomb.h
integrals_2el_exchange.cc
integrals_2el_exchange.h
integrals_2el_exchange_prep.cc
integrals_2el_exchange_prep.h
integrals_2el_explicit.cc
integrals_2el_explicit.h
integrals_2el_layer.cc
integrals_2el_layer.h
integrals_2el_repeating.cc
integrals_2el_repeating.h
integrals_2el_single.cc
integrals_2el_single.h
integrals_2el_util_funcs.cc
integrals_2el_util_funcs.h
integrals_2el_utils.cc
integrals_2el_utils.h
integrals_general.cc
integrals_general.h
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
matrix_norm.cc
matrix_norm.h
mm_limit_table.cc
mm_limit_table.h
monomial_info.cc
monomial_info.h
multipole.cc	Code for computing multipole moments, and multipole interaction and translation matrices
multipole.h
operator_matrix.cc	Functions for computing the matrix of a dipole/quadrupole/etc operator
operator_matrix.h
organize_distrs.cc
organize_distrs.h
simple_sparse_mat.cc
simple_sparse_mat.h
► matrix
► gemm_sse
common.h
g_intrin.h
gemm_sse.h
mm_kernel_inner_sse2_A.h
mm_kernel_outer_A.h
vector_intrin.h
► template_lapack
► blas
template_blas_asum.h
template_blas_axpy.h
template_blas_basicmath.cc
template_blas_basicmath.h
template_blas_common.cc
template_blas_common.h
template_blas_copy.h
template_blas_dot.h
template_blas_gemm.h
template_blas_gemv.h
template_blas_ger.h
template_blas_idamax.h
template_blas_nrm2.h
template_blas_rot.h
template_blas_scal.h
template_blas_spmv.h
template_blas_spr.h
template_blas_spr2.h
template_blas_swap.h
template_blas_symm.h
template_blas_symv.h
template_blas_syr2.h
template_blas_syr2k.h
template_blas_syrk.h
template_blas_test.cc
template_blas_test_threaded.cc
template_blas_tpmv.h
template_blas_tpsv.h
template_blas_trmm.h
template_blas_trmv.h
template_blas_trsm.h
template_blas_trsv.h
► lapack
template_lapack_common.cc
template_lapack_common.h
template_lapack_geqr2.h
template_lapack_geqrf.h
template_lapack_gesv.h
template_lapack_getf2.h
template_lapack_getrf.h
template_lapack_getrs.h
template_lapack_ggbak.h
template_lapack_ggbal.h
template_lapack_ggev.h
template_lapack_gghrd.h
template_lapack_hgeqz.h
template_lapack_isnan.h
template_lapack_labad.h
template_lapack_lacon.h
template_lapack_lacpy.h
template_lapack_ladiv.h
template_lapack_lae2.h
template_lapack_laebz.h
template_lapack_laev2.h
template_lapack_lag2.h
template_lapack_lagtf.h
template_lapack_lagts.h
template_lapack_laisnan.h
template_lapack_laln2.h
template_lapack_lamch.h
template_lapack_laneg.h
template_lapack_lange.h
template_lapack_lanhs.h
template_lapack_lanst.h
template_lapack_lansy.h
template_lapack_lapy2.h
template_lapack_lapy3.h
template_lapack_lar1v.h
template_lapack_larf.h
template_lapack_larfb.h
template_lapack_larfg.h
template_lapack_larft.h
template_lapack_larnv.h
template_lapack_larra.h
template_lapack_larrb.h
template_lapack_larrc.h
template_lapack_larrd.h
template_lapack_larre.h
template_lapack_larrf.h
template_lapack_larrj.h
template_lapack_larrk.h
template_lapack_larrr.h
template_lapack_larrv.h
template_lapack_lartg.h
template_lapack_laruv.h
template_lapack_lascl.h
template_lapack_laset.h
template_lapack_lasq2.h
template_lapack_lasq3.h
template_lapack_lasq4.h
template_lapack_lasq5.h
template_lapack_lasq6.h
template_lapack_lasr.h
template_lapack_lasrt.h
template_lapack_lasv2.h
template_lapack_laswp.h
template_lapack_latrd.h
template_lapack_latrs.h
template_lapack_org2l.h
template_lapack_org2r.h
template_lapack_orgql.h
template_lapack_orgqr.h
template_lapack_orgtr.h
template_lapack_orm2r.h
template_lapack_ormqr.h
template_lapack_pocon.h
template_lapack_potf2.h
template_lapack_potrf.h
template_lapack_pptrf.h
template_lapack_rscl.h
template_lapack_spgst.h
template_lapack_stebz.h
template_lapack_stein.h
template_lapack_stemr.h
template_lapack_steqr.h
template_lapack_sterf.h
template_lapack_stevr.h
template_lapack_stevx.h
template_lapack_syev.h
template_lapack_sygs2.h
template_lapack_sygst.h
template_lapack_sygv.h
template_lapack_sytd2.h
template_lapack_sytrd.h
template_lapack_test.cc
template_lapack_test_threaded.cc
template_lapack_tgevc.h
template_lapack_tptri.h
template_lapack_trti2.h
template_lapack_trtri.h
allocate.cc
allocate.h
Allocator.h
AllocatorManager.cc
AllocatorManager.h
API_test.cc	Test of the matrix library
bench.cc	Benchmark of the matrix library
bench_gemm_only.cc	Benchmark of the matrix library with input parameters specifying block sizes, parallel level etc
bisection.h	Bisection method
blastime.cc
DebugPolicies.h	Classes describing debug policies with different debug levels
Failure.h
FileWritable.cc	Implementation of the abstract class FileWritable for simple writing and reading of objects to/from file
FileWritable.h	Abstract class for simple writing and reading of objects to/from file
general.h
Interval.h	Interval class
Lanczos.h	Class for building Krylov subspaces with the Lanczos method
LanczosLargestMagnitudeEig.h	Class for computing the largest magnitude eigenvalue of a symmetric matrix with the Lanczos method
mat_gblas.cc
mat_gblas.h	C++ interface to a subset of BLAS and LAPACK
mat_utils.h
matInclude.cc
matInclude.h	Copyright(c) Emanuel Rubensson 2006
Matrix.h	The heart of the matrix library
matrix_proxy.h	Proxy structs used by the matrix API
MatrixBase.h	Base class for matrix API
MatrixGeneral.h	General matrix class
MatrixHierarchicBase.h	Base class for Matrix
MatrixSymmetric.h	Symmetric matrix class
MatrixTriangular.h	Triangular matrix class
MatrixTridiagSymmetric.h	Class for tridiagonal symmetric matrices
Memory_buffer_thread.cc
Memory_buffer_thread.h
Perturb_Test.cc	Test of the denaity matrix perturbation iterations
Perturbation.h	Perturbation theory class
Purification.h	Purification class
purification_old.h	Purification methods
PuriInfo.h	PuriInfo class
PuriStepInfo.h	PuriStepInfo class
PuriStepInfoDebug.h	PuriStepInfo base class for tests
SizesAndBlocks.cc
SizesAndBlocks.h
sort.h
TC2.h	Trace correcting purification class
testOmpFail.cc
truncation.h	Classes for truncation of small matrix elements
ValidPtr.h	Smart pointer class to control access to object
Vector.h	Copyright(c) Emanuel Rubensson 2006
VectorGeneral.h	General vector class
VectorHierarchicBase.h	Base class for Vector
► scf
diis_general.cc
diis_general.h
diis_restricted.cc
diis_restricted.h
diis_unrestricted.cc
diis_unrestricted.h
scf.cc
scf.h
SCF_general.cc
SCF_general.h
SCF_restricted.cc
SCF_restricted.h
SCF_statistics.cc
SCF_statistics.h
SCF_unrestricted.cc
SCF_unrestricted.h
scf_utils.cc	Various utilities used by SCF code
scf_utils.h
► tddft
tddft.cc
tddft.h	Provides integral evaluation and export routines
tddft_test.cc	Tests the TDDFT interface
► test
basicmath_test.cc	Tests 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
explicit_integral_test.cc	Tests the explicit computation of 2-electron integrals by moving basis functions by small distances and verifying that the computed 2-el integrals vary smoothly
gradient_test.cc	Tests the gradient computation
grid_test.cc	Tests the DFT grid generation
jmat_extrapolate_test.cc	Tests the error extrapolation scheme for the Coulomb matrix
jmat_test.cc	Tests the sparse Coulomb matrix construction
kmat_nosymm_test.cc	Tests the sparse exchange matrix construction for non-symmetric density matrices
kmat_symm_test.cc
kmat_test.cc	Tests the sparse exchange matrix construction
lapack_test.cc	Tests some LAPACK functions such as template_lapack_???() etc to see that they are working properly and that they deliver the expected accuracy
mat_performance_test.cc	Performs some matrix-matrix multiplication operations and outputs timings
mat_thread_test.cc	Performs some matrix operations and outputs timings
matmem_test.cc	Tests matrix library memory usage
mmul_rectangular_test.cc	Tests and measures timings for matrix-matrix multiplication using BLAS and compares to a naive implementation, for rectangular matrices
mmul_simple_many_test.cc	Tests and measures timings for matrix-matrix multiplication using BLAS and compares to a naive implementation
mmul_simple_test.cc	Tests and measures timings for matrix-matrix multiplication using BLAS and compares to a naive implementation
stream_test.cc	Tests the streaming grid generator
tmat_test.cc	Tests the kinetic energy matrix construction
vmat_test.cc	Tests the potential energy matrix construction
xcmat_nan_inf_test.cc	Tests that the DFT XC matrix construction does not result in "nan" or "inf" values
xcmat_sparse_test.cc	Tests the sparse XC matrix construction
xcmat_test.cc	Tests the DFT XC matrix construction
► utilities
density_description_file.cc
density_description_file.h
density_projection.cc
density_projection.h
densitymanager.cc
densitymanager.h
filematrix.h
integral_matrix_wrappers.cc
integral_matrix_wrappers.h
mat_acc_extrapolate.h
matrix_utilities.cc
matrix_utilities.h
matrix_utilities_gao.cc
matrix_utilities_gao.h
► utilities_basic
atom_labels.c	Way to map atom labels to their charges
atom_labels.h
barrier.c	Implements a pthread-compatible barrier
barrier.h	Declares a pthread-compatible barrier
csr_matrix.cc
csr_matrix.h
ergo_math.cc
ergo_math.h
machine_epsilon.cc
machine_epsilon.h
matrix_algebra.cc
matrix_algebra.h
memorymanag.cc
memorymanag.h
molecule.cc
molecule.h
output.cc
output.h
pi.h
polydegree.h
realtype.h
solve_lin_eq_syst.cc
solve_lin_eq_syst.h
units.h
utilities.cc	Basic OS access utilities
utilities.h
xyz_file_parser.cc
xyz_file_parser.h
bin2m.cc	A program for conversion of binary matrix file to a matlab format file
config.h
ergo_input_parser.c	The lex input parser
ergo_input_processor.c	Parses the input
ergo_input_processor.h
ergo_scripted.cc	The main program for the ergo project
ergo_scripted.h	Ergo input processor definitions
fermi_contact.cc	Implements "Fermi contact" integrals
license.h
matrix_typedefs.h	Header file with typedefs for matrix and vector types
slr.cc	Simple Linear Response implementation based on the MO orbital picture
slr.h