documentation/source/mainpage.h [code] | Main page in documentation |
source/bin2m.cc | A program for conversion of binary matrix file to a matlab format file |
source/config.h [code] | |
source/ergo_input_parser.c | The lex input parser |
source/ergo_input_processor.c | Parses the input |
source/ergo_input_processor.h [code] | |
source/ergo_scripted.cc | The main program for the ergo project |
source/ergo_scripted.h [code] | Ergo input processor definitions |
source/fermi_contact.cc | Implements "Fermi contact" integrals |
source/license.h [code] | |
source/matrix_typedefs.h [code] | Header file with typedefs for matrix and vector types |
source/slr.cc | Simple Linear Response implementation based on the MO orbital picture |
source/slr.h [code] | |
source/basisset/basisinfo.cc | Code for setting up basis functions starting from shells |
source/basisset/basisinfo.h [code] | |
source/basisset/basisset.cc | Code for parsing a text file specifying a basisset |
source/basisset/basisset.h [code] | |
source/ci/ci.cc | Configuration Interaction (CI) code |
source/ci/ci.h [code] | |
source/densfromf/densfromf_full.cc | Routine get_dens_from_fock_full() for getting density matrix from a given Fock matrix using diagonalization |
source/densfromf/densfromf_full.h [code] | |
source/densfromf/densfromf_general.cc | Routine get_dens_from_fock_general() for getting density matrix from a given Fock matrix |
source/densfromf/densfromf_general.h [code] | |
source/densfromf/densfromf_sparse.cc | Routine get_dens_from_fock_sparse() for getting density matrix from a given Fock matrix using purification |
source/densfromf/densfromf_sparse.h [code] | |
source/densfromf/simple_purification.cc | |
source/densfromf/simple_purification.h [code] | |
source/dft/aos.cc | Blocked version of orbtial evaluation routines |
source/dft/aos.h [code] | Blocked version of orbtial evaluation routines |
source/dft/cubature_rules.cc | |
source/dft/cubature_rules.h [code] | |
source/dft/dft.h [code] | Definitions exported by the DFT module |
source/dft/dft_common.cc | Common DFT routines |
source/dft/dft_common.h [code] | |
source/dft/fun-becke.c | Implementation of Becke(88) functional and its derivatives |
source/dft/fun-cam.c | General CAM functional |
source/dft/fun-gga.c | Implementation of a functional being a linear combination of other functionals |
source/dft/fun-kt.c | Implementation of KT functional and its derivatives |
source/dft/fun-lb94.c | LB94 implementation |
source/dft/fun-lyp.c | Implementation of LYP functional and its derivatives |
source/dft/fun-optx.c | Implementation of OPTX exchange functional and its derivatives |
source/dft/fun-p86c.c | P86c implementation |
source/dft/fun-pbec.c | PBEc implementation |
source/dft/fun-pbex.c | PBEx implementation |
source/dft/fun-pw86x.c | The PW86 exchange functional and its derivative |
source/dft/fun-pw91c.c | PW91C implementation |
source/dft/fun-pw91x.c | |
source/dft/fun-pw92c.c | PW92C functional implementation |
source/dft/fun-pz81.c | Partially automatically generated PZ81 functional |
source/dft/fun-slater.c | Implementation of Slater functional and its derivatives |
source/dft/fun-tester.cc | Program for testing functional routines in the DFT module |
source/dft/fun-vwn.c | Implementation of VWN functional and its derivatives |
source/dft/functionals.c | General functional selection and input processing |
source/dft/functionals.h [code] | Functional library interface |
source/dft/grid_atomic.cc | Implements radial grid generators |
source/dft/grid_atomic.h [code] | Implements shared parts of the grid generation code |
source/dft/grid_hicu.cc | |
source/dft/grid_hicu.h [code] | |
source/dft/grid_interface.h [code] | Grid Generator interface |
source/dft/grid_matrix.h [code] | |
source/dft/grid_params.h [code] | |
source/dft/grid_reader.cc | |
source/dft/grid_reader.h [code] | Grid Generator interface |
source/dft/grid_stream.cc | This is a streaming version of the linearly-scaling grid generator |
source/dft/grid_stream.h [code] | Streaming grid generator |
source/dft/integrator.cc | The DFT integrator |
source/dft/integrator.h [code] | The DFT integrator interface |
source/dft/lebedev_laikov.cc | Evaluate angular grid of requested order |
source/dft/lebedev_laikov.h [code] | Headers of lebedev_laikov.c |
source/dft/lin_trans.cc | Blocked DFT Linear Response contribution evaluator |
source/dft/lin_trans.h [code] | |
source/dft/rho-mat.cc | Functions for density and gradient evaluation |
source/dft/rho-mat.h [code] | Density and gradient evaluation interface |
source/dft/sparse_matrix.cc | The 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.cc | |
source/dft/sparse_pattern.h [code] | |
source/dft/xc_matrix.cc | The XC matrix evaluator |
source/dft/xc_matrix.h [code] | Interface of xc_matrix.cc |
source/dft/xc_matrix_sparse.cc | The sparse XC matrix evaluator |
source/dft/xc_matrix_sparse.h [code] | |
source/integrals/basis_func_extent.cc | |
source/integrals/basis_func_extent.h [code] | |
source/integrals/basis_func_extent_1el.cc | |
source/integrals/basis_func_extent_1el.h [code] | |
source/integrals/basis_func_pair_list.cc | |
source/integrals/basis_func_pair_list.h [code] | |
source/integrals/basis_func_pair_list_1el.cc | |
source/integrals/basis_func_pair_list_1el.h [code] | |
source/integrals/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 |
source/integrals/box_system.h [code] | |
source/integrals/boysfunction.cc | |
source/integrals/boysfunction.h [code] | |
source/integrals/densityfitting.cc | |
source/integrals/densityfitting.h [code] | |
source/integrals/exponent_list.cc | |
source/integrals/exponent_list.h [code] | |
source/integrals/hermite_conversion_explicit.cc | |
source/integrals/hermite_conversion_explicit.h [code] | |
source/integrals/hermite_conversion_prep.cc | |
source/integrals/hermite_conversion_prep.h [code] | |
source/integrals/hermite_conversion_symb.cc | |
source/integrals/hermite_conversion_symb.h [code] | |
source/integrals/integral_info.cc | Defines IntegralInfo object |
source/integrals/integral_info.h [code] | |
source/integrals/integrals_1el.cc | |
source/integrals/integrals_1el.h [code] | |
source/integrals/integrals_1el_kinetic.cc | |
source/integrals/integrals_1el_kinetic.h [code] | |
source/integrals/integrals_1el_potential.cc | |
source/integrals/integrals_1el_potential.h [code] | |
source/integrals/integrals_1el_single.cc | |
source/integrals/integrals_1el_single.h [code] | |
source/integrals/integrals_2el.h [code] | |
source/integrals/integrals_2el_boxed.cc | |
source/integrals/integrals_2el_boxed.h [code] | |
source/integrals/integrals_2el_coulomb.cc | |
source/integrals/integrals_2el_coulomb.h [code] | |
source/integrals/integrals_2el_exchange.cc | |
source/integrals/integrals_2el_exchange.h [code] | |
source/integrals/integrals_2el_exchange_prep.cc | |
source/integrals/integrals_2el_exchange_prep.h [code] | |
source/integrals/integrals_2el_explicit.cc | |
source/integrals/integrals_2el_explicit.h [code] | |
source/integrals/integrals_2el_layer.cc | |
source/integrals/integrals_2el_layer.h [code] | |
source/integrals/integrals_2el_repeating.cc | |
source/integrals/integrals_2el_repeating.h [code] | |
source/integrals/integrals_2el_single.cc | |
source/integrals/integrals_2el_single.h [code] | |
source/integrals/integrals_2el_utils.cc | |
source/integrals/integrals_2el_utils.h [code] | |
source/integrals/integrals_general.cc | |
source/integrals/integrals_general.h [code] | |
source/integrals/integrals_hermite.cc | |
source/integrals/integrals_hermite.h [code] | |
source/integrals/matrix_norm.cc | |
source/integrals/matrix_norm.h [code] | |
source/integrals/mm_limit_table.cc | |
source/integrals/mm_limit_table.h [code] | |
source/integrals/monomial_info.cc | |
source/integrals/monomial_info.h [code] | |
source/integrals/multipole.cc | Code for computing multipole moments, and multipole interaction and translation matrices |
source/integrals/multipole.h [code] | |
source/integrals/operator_matrix.cc | Functions for computing the matrix of a dipole/quadrupole/etc operator |
source/integrals/operator_matrix.h [code] | |
source/integrals/organize_distrs.cc | |
source/integrals/organize_distrs.h [code] | |
source/matrix/API_test.cc | Test of the matrix library |
source/matrix/bench.cc | Benchmark of the matrix library |
source/matrix/bench_gemm_only.cc | Benchmark of the matrix library with input parameters specifying block sizes, parallel level etc |
source/matrix/bisection.h [code] | Bisection method |
source/matrix/blastime.cc | |
source/matrix/DebugPolicies.h [code] | Classes describing debug policies with different debug levels |
source/matrix/Failure.h [code] | |
source/matrix/FileWritable.cc | Implementation 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/gblas.cc | |
source/matrix/gblas.h [code] | C++ interface to a subset of BLAS and LAPACK |
source/matrix/general.h [code] | |
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/mat_utils.h [code] | |
source/matrix/matInclude.cc | |
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/Perturb_Test.cc | Test of the denaity matrix perturbation iterations |
source/matrix/Perturbation.h [code] | Perturbation theory class |
source/matrix/Purification.h [code] | Purification class |
source/matrix/purification_old.h [code] | Purification methods |
source/matrix/PuriInfo.h [code] | PuriInfo class |
source/matrix/PuriStepInfo.h [code] | PuriStepInfo class |
source/matrix/PuriStepInfoDebug.h [code] | PuriStepInfo base class for tests |
source/matrix/SizesAndBlocks.cc | |
source/matrix/SizesAndBlocks.h [code] | |
source/matrix/sort.h [code] | |
source/matrix/TC2.h [code] | Trace correcting purification class |
source/matrix/testOmpFail.cc | |
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/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_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.cc | |
source/scf/diis_general.h [code] | |
source/scf/diis_restricted.cc | |
source/scf/diis_restricted.h [code] | |
source/scf/diis_unrestricted.cc | |
source/scf/diis_unrestricted.h [code] | |
source/scf/scf.cc | |
source/scf/scf.h [code] | |
source/scf/SCF_general.cc | |
source/scf/SCF_general.h [code] | |
source/scf/SCF_restricted.cc | |
source/scf/SCF_restricted.h [code] | |
source/scf/SCF_statistics.cc | |
source/scf/SCF_statistics.h [code] | |
source/scf/SCF_unrestricted.cc | |
source/scf/SCF_unrestricted.h [code] | |
source/scf/scf_utils.cc | Various utilities used by SCF code |
source/scf/scf_utils.h [code] | |
source/scf/tdhf_dynamics.cc | |
source/scf/tdhf_dynamics.h [code] | |
source/tddft/tddft.cc | |
source/tddft/tddft.h [code] | Provides integral evaluation and export routines |
source/tddft/tddft_test.cc | Tests the TDDFT interface |
source/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 |
source/test/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 |
source/test/grid_test.cc | Tests the DFT grid generation |
source/test/jmat_extrapolate_test.cc | Tests the error extrapolation scheme for the Coulomb matrix |
source/test/jmat_test.cc | Tests the sparse Coulomb matrix construction |
source/test/kmat_nosymm_test.cc | Tests the sparse exchange matrix construction for non-symmetric density matrices |
source/test/kmat_symm_test.cc | |
source/test/kmat_test.cc | Tests the sparse exchange matrix construction |
source/test/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 |
source/test/mat_thread_test.cc | Performs some matrix operations and outputs timings |
source/test/matmem_test.cc | Tests matrix library memory usage |
source/test/mmul_rectangular_test.cc | Tests and measures timings for matrix-matrix multiplication using BLAS and compares to a naive implementation, for rectangular matrices |
source/test/mmul_simple_many_test.cc | Tests and measures timings for matrix-matrix multiplication using BLAS and compares to a naive implementation |
source/test/mmul_simple_test.cc | Tests and measures timings for matrix-matrix multiplication using BLAS and compares to a naive implementation |
source/test/stream_test.cc | Tests the streaming grid generator |
source/test/tmat_test.cc | Tests the kinetic energy matrix construction |
source/test/vmat_test.cc | Tests the potential energy matrix construction |
source/test/xcmat_sparse_test.cc | Tests the sparse XC matrix construction |
source/test/xcmat_test.cc | Tests the DFT XC matrix construction |
source/utilities/atom_labels.c | Way to map atom labels to their charges |
source/utilities/atom_labels.h [code] | |
source/utilities/density_description_file_2.cc | |
source/utilities/density_description_file_2.h [code] | |
source/utilities/density_projection.cc | |
source/utilities/density_projection.h [code] | |
source/utilities/densitymanager.cc | |
source/utilities/densitymanager.h [code] | |
source/utilities/filematrix.h [code] | |
source/utilities/integral_matrix_wrappers.cc | |
source/utilities/integral_matrix_wrappers.h [code] | |
source/utilities/mat_acc_extrapolate.h [code] | |
source/utilities/matrix_utilities.cc | |
source/utilities/matrix_utilities.h [code] | |
source/utilities/matrix_utilities_gao.cc | |
source/utilities/matrix_utilities_gao.h [code] | |
source/utilities/molecule.cc | |
source/utilities/molecule.h [code] | |
source/utilities/units.h [code] | |
source/utilities/xyz_file_parser.cc | |
source/utilities/xyz_file_parser.h [code] | |
source/utilities_basic/barrier.c | Implements a pthread-compatible barrier |
source/utilities_basic/barrier.h [code] | Declares a pthread-compatible barrier |
source/utilities_basic/csr_matrix.cc | |
source/utilities_basic/csr_matrix.h [code] | |
source/utilities_basic/ergo_math.cc | |
source/utilities_basic/ergo_math.h [code] | |
source/utilities_basic/machine_epsilon.cc | |
source/utilities_basic/machine_epsilon.h [code] | |
source/utilities_basic/matrix_algebra.cc | |
source/utilities_basic/matrix_algebra.h [code] | |
source/utilities_basic/memorymanag.c | |
source/utilities_basic/memorymanag.h [code] | |
source/utilities_basic/output.c | |
source/utilities_basic/output.h [code] | |
source/utilities_basic/pi.h [code] | |
source/utilities_basic/polydegree.h [code] | |
source/utilities_basic/realtype.h [code] | |
source/utilities_basic/solve_lin_eq_syst.cc | |
source/utilities_basic/solve_lin_eq_syst.h [code] | |
source/utilities_basic/utilities.c | Basic OS access utilities |
source/utilities_basic/utilities.h [code] |