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SIRIUS 7.5.0
Electronic structure library and applications
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| ▼ src | |
| ► api | |
| error_codes.hpp | |
| sirius.f90 | Autogenerated Fortran module for the SIRIUS API |
| sirius_api.cpp | Fortran API |
| ► beta_projectors | |
| beta_projectors.hpp | Contains declaration and implementation of sirius::Beta_projectors class |
| beta_projectors_base.cpp | Contains implementation of beta-projectors generator |
| beta_projectors_base.hpp | Contains declaration and implementation of sirius::Beta_projectors_base class |
| beta_projectors_gradient.hpp | Contains declaration and implementation of sirius::Beta_projectors_gradient class |
| beta_projectors_strain_deriv.hpp | Contains declaration and implementation of sirius::Beta_projectors_strain_deriv class |
| ► context | |
| config.hpp | |
| simulation_context.cpp | Implementation of Simulation_context class |
| simulation_context.hpp | Contains definition and implementation of Simulation_context class |
| simulation_parameters.cpp | Contains implementation of sirius::Simulation_parameters class |
| simulation_parameters.hpp | Contains definition and implementation of sirius::Simulation_parameters class |
| ► core | |
| ► acc | |
| acc.cpp | Definition of the functions for the acc:: namespace |
| acc.hpp | Interface to accelerators API |
| acc_blas.cpp | |
| acc_blas.hpp | Blas functions for execution on GPUs |
| acc_blas_api.hpp | Interface to cuBLAS / rocblas related functions |
| acc_common.hpp | Common device functions used by GPU kernels |
| acc_lapack.hpp | |
| acc_runtime.hpp | Uniform interface to the runtime API of CUDA and ROCm |
| cuda_timer.hpp | Timer for CUDA kernels |
| cusolver.cpp | |
| cusolver.hpp | Interface to CUDA eigen-solver library |
| core/acc/diag_mm.hpp | |
| magma.hpp | Interface to some of the MAGMA functions |
| magma_threadsetting.h | Internal MAGMA file which is missing in the standard installation |
| nvtx_profiler.hpp | |
| rocsolver.cpp | |
| rocsolver.hpp | Contains implementation of rocsolver wrappers |
| ► env | |
| env.hpp | Get the environment variables |
| ► fft | |
| fft.hpp | Contains helper functions for the interface with SpFFT library |
| fft3d_grid.hpp | Contains declaration and implementation of sddk::FFT3D_grid class |
| gvec.cpp | Contains the implementation of Gvec class |
| gvec.hpp | Declaration and implementation of Gvec class |
| ► gpu_kernels | |
| augmentation_operator.cu | CUDA kernels to generate augmentation operator and its derivative |
| checksum.cu | Compute checkum on GPU |
| create_beta_gk.cu | CUDA kernel for the generation of beta(G+k) projectors |
| density_rg.cu | CUDA kernel to update density on the regular FFT grid |
| core/gpu_kernels/diag_mm.cu | |
| generate_dm_pw.cu | CUDA kernel to generate a product of phase-factors and density matrix |
| generate_phase_factors.cu | CUDA kernel to generate plane-wave atomic phase factors |
| local_operator.cu | GPU kernels and API for application of the local operator |
| mul_veff_with_phase_factors.cu | CUDA kernel to multiply effective potential by the phase factors |
| residuals_aux.cu | CUDA kernel to compute wave-function residuals on GPUs |
| scale_matrix.cu | Contains implementation of CUDA kernels to scale matrix elements (rows or columns) |
| spherical_harmonics.cu | CUDA kernels to generate spherical harminics |
| spline.cu | CUDA kernels to perform operations on splines |
| sum_q_pw_dm_pw.cu | CUDA kernel to perform a summation over xi,xi' indices for the charge density augmentation |
| ► la | |
| blacs_grid.hpp | Contains declaration and implementation of sddk::BLACS_grid class |
| blas_lapack.h | Interface to some BLAS/LAPACK functions |
| dmatrix.cpp | Definitions |
| dmatrix.hpp | Contains definition and implementation of distributed matrix class |
| eigenproblem.cpp | |
| eigenproblem.hpp | Contains definition and implementation of various eigenvalue solver interfaces |
| eigensolver.cpp | Contains implementation of eigensolver factory |
| eigensolver.hpp | Contains definition of eigensolver factory |
| inverse_sqrt.hpp | Compute inverse square root of the matrix |
| linalg.hpp | Linear algebra interface |
| linalg_base.hpp | Basic interface to linear algebra functions |
| linalg_spla.cpp | |
| linalg_spla.hpp | Interface to SPLA library |
| scalapack.h | Interface to some ScaLAPACK functions |
| ► mpi | |
| communicator.cpp | Definitions |
| communicator.hpp | Contains declaration and implementation of mpi::Communicator class |
| mpi_grid.hpp | Contains declaration and implementation of sddk::MPI_grid class |
| pstdout.hpp | Contains implementation of the parallel standard output |
| ► r3 | |
| r3.hpp | Simple classes and functions to work with vectors and matrices of the R^3 space |
| ► rte | |
| rte.hpp | Eror and warning handling during run-time execution |
| ► sf | |
| sbessel.cpp | |
| sbessel.hpp | Contains implementation of sirius::Spherical_Bessel_functions class |
| specfunc.cpp | |
| specfunc.hpp | Special functions |
| ► sht | |
| gaunt.hpp | Contains definition and implementation of sirius::Gaunt class |
| lebedev_grids.hpp | Generate Lebedev-Laikov grids on the sphere |
| sht.cpp | |
| sht.hpp | Contains declaration and particular implementation of sirius::SHT class |
| ► wf | |
| wave_functions.hpp | Contains declaration and implementation of Wave_functions class |
| any_ptr.hpp | Implementation of pointer to any object |
| cmd_args.cpp | Contains definition on cmd_args class |
| cmd_args.hpp | Contains definition and implementation of cmd_args class |
| constants.hpp | Various constants |
| hdf5_tree.hpp | Contains definition and implementation of sirius::HDF5_tree class |
| json.hpp | Interface to nlohmann::json library and helper functions |
| math_tools.hpp | Math helper functions |
| nlohmann_json.hpp | |
| omp.hpp | Add or substitute OMP functions |
| ostream_tools.cpp | Output stream tools |
| ostream_tools.hpp | Output stream tools |
| packed_index.hpp | Packed index for symmetric matrices |
| power.hpp | Read power counters on Cray |
| profiler.cpp | A time-based profiler |
| profiler.hpp | A time-based profiler |
| rt_graph.cpp | |
| rt_graph.hpp | |
| serialize_mdarray.hpp | Serialize madarray to json |
| serializer.hpp | Serializer for simple data structures |
| sirius_version.cpp | Get version number and related quantities |
| sirius_version.hpp | Get version number and related quantities |
| splindex.hpp | Contains definition of sddk::splindex_base and specializations of sddk::splindex class |
| string_tools.hpp | Extra functions to work with std::strings |
| strong_type.hpp | A wrapper class to create strong types |
| system_tools.hpp | System-level helper functions |
| time_tools.hpp | Timing functions |
| traits.hpp | Helper functions for type traits |
| typedefs.hpp | Contains typedefs, enums and simple descriptors |
| ► density | |
| augmentation_operator.cpp | Contains implementation of sirius::Augmentation_operator class |
| augmentation_operator.hpp | Contains implementation of sirius::Augmentation_operator class |
| density.cpp | Contains implementation of sirius::Density class |
| density.hpp | Contains definition and partial implementation of sirius::Density class |
| density_matrix.hpp | |
| occupation_matrix.cpp | Occupation matrix of the LDA+U method |
| occupation_matrix.hpp | Occupation matrix of the LDA+U method |
| ► dft | |
| dft_ground_state.cpp | Contains implementation of sirius::DFT_ground_state class |
| dft_ground_state.hpp | Contains definition and partial implementation of sirius::DFT_ground_state class |
| energy.cpp | Total energy terms |
| energy.hpp | Total energy terms |
| lattice_relaxation.hpp | Lattice relaxation implementation |
| smearing.cpp | |
| smearing.hpp | Smearing functions used in finding the band occupancies |
| ► function3d | |
| field4d.hpp | Base class for sirius::Density and sirius::Potential |
| make_periodic_function.hpp | Generate plane-wave coefficients of the periodic function from the form-factors |
| paw_field4d.hpp | Contains definition and implementation of PAW_field4D class |
| periodic_function.hpp | Contains declaration and partial implementation of sirius::Periodic_function class |
| smooth_periodic_function.hpp | Contains declaration and implementation of sirius::Smooth_periodic_function and sirius::Smooth_periodic_function_gradient classes |
| spheric_function.hpp | Contains declaration and implementation of sirius::Spheric_function and sirius::Spheric_function_gradient classes |
| spheric_function_set.hpp | |
| ► geometry | |
| force.cpp | Contains implementation of sirius::Force class |
| force.hpp | Contains definition of sirius::Force class |
| non_local_functor.hpp | Common operation for forces and stress tensor |
| stress.cpp | Contains implementation of sirius::Stress class |
| stress.hpp | Contains definition of sirius::Stress tensor class |
| wavefunction_strain_deriv.hpp | |
| ► hamiltonian | |
| check_wave_functions.hpp | Check orthogonality of wave-functions and their residuals |
| davidson.hpp | Davidson iterative solver implementation |
| diagonalize.hpp | Entry point for Hamiltonain diagonalization |
| diagonalize_fp.hpp | Diagonalize full-potential LAPW Hamiltonian |
| diagonalize_pp.hpp | Diagonalize pseudo-potential Hamiltonian |
| generate_subspace_matrix.hpp | Generate subspace-matrix in the auxiliary basis |phi> |
| hamiltonian.cpp | Contains definition of sirius::Hamiltonian0 class |
| hamiltonian.hpp | Contains declaration and definition of sirius::Hamiltonian class |
| hamiltonian_k.cpp | Contains definition of sirius::Hamiltonian_k class |
| initialize_subspace.hpp | Create intial subspace from atomic-like wave-functions |
| local_operator.cpp | Implementation of sirius::Local_operator class |
| local_operator.hpp | Declaration of sirius::Local_operator class |
| non_local_operator.cpp | Contains implementation of sirius::Non_local_operator class |
| non_local_operator.hpp | Contains declaration of sirius::Non_local_operator class |
| non_local_operator_base.hpp | Contains definition of sirius::Non_local_operator class |
| pseudopotential_hmatrix.hpp | |
| residuals.hpp | Compute residuals from the eigen-vectors and basis functions |
| s_u_operator.cpp | |
| ► hubbard | |
| hubbard.cpp | |
| hubbard.hpp | Contains declaration and partial implementation of sirius::Hubbard class |
| hubbard_matrix.cpp | Base class for Hubbard occupancy and potential matrices |
| hubbard_matrix.hpp | Base class for Hubbard occupancy and potential matrices |
| hubbard_occupancies_derivatives.cpp | |
| hubbard_potential_energy.cpp | |
| ► k_point | |
| generate_fv_states.cpp | |
| generate_spinor_wave_functions.cpp | |
| k_point.cpp | Contains partial implementation of sirius::K_point class |
| k_point.hpp | Contains definition of sirius::K_point class |
| k_point_set.cpp | |
| k_point_set.hpp | Contains declaration and partial implementation of sirius::K_point_set class |
| ► lapw | |
| generate_alm_block.hpp | |
| generate_gvec_ylm.hpp | Generate complex spherical harmonics for the local set of G-vectors |
| generate_sbessel_mt.hpp | Generate spherical Bessel functions at the muffin-tin boundary for the local set of G-vectors |
| matching_coefficients.hpp | Contains definition and partial implementation of sirius::Matching_coefficients class |
| step_function.hpp | Generate unit step function for LAPW method |
| sum_fg_fl_yg.hpp | LAPW specific function to compute sum over plane-wave coefficients and spherical harmonics |
| ► mixer | |
| anderson_mixer.hpp | Contains definition and implementation sirius::Anderson |
| anderson_stable_mixer.hpp | Contains definition and implementation sirius::Anderson_stable |
| broyden2_mixer.hpp | Contains definition and implementation of sirius::Broyden2 |
| linear_mixer.hpp | Contains definition and implementation of sirius::Linear_mixer |
| mixer.hpp | Contains definition and implementation of sirius::Mixer base class |
| mixer_factory.hpp | Contains the mixer facttory for creating different types of mixers |
| mixer_functions.cpp | Contains implemenations of functions required for mixing |
| mixer_functions.hpp | Contains declarations of functions required for mixing |
| ► multi_cg | |
| multi_cg.hpp | Linear response functionality |
| ► nlcglib | |
| ► preconditioner | |
| nlcglib/preconditioner/diag_mm.cu | Matrix-matrix multiplication with a diagonal matrix |
| nlcglib/preconditioner/diag_mm.hpp | |
| ultrasoft_precond_k.hpp | |
| adaptor.cpp | Contains implementation of the interface to nlcglib |
| adaptor.hpp | Contains defintion of nlcglib interface |
| apply_hamiltonian.hpp | Helper function for nlcglib |
| call_nlcg.hpp | Wrapper to invoke nlcglib direct minimization |
| inverse_overlap.hpp | S⁻¹ |
| overlap.hpp | |
| ultrasoft_precond.hpp | Provides preconditioner for ultrasoft case |
| ► potential | |
| check_xc_potential.cpp | Check XC potential by doing numerical functional derivative |
| generate_d_operator_matrix.cpp | |
| generate_pw_coeffs.cpp | |
| paw_potential.cpp | |
| poisson.cpp | |
| potential.cpp | Generate effective potential |
| potential.hpp | Contains declaration and partial implementation of sirius::Potential class |
| xc.cpp | Generate XC potential |
| xc_functional.hpp | Contains implementation of sirius::XC_functional class |
| xc_functional_base.hpp | |
| xc_mt.cpp | Generate XC potential in the muffin-tins |
| ► radial | |
| radial_grid.hpp | Contains declaraion and partial implementation of sirius::Radial_grid class |
| radial_integrals.cpp | Implementation of various radial integrals |
| radial_integrals.hpp | Representation of various radial integrals |
| radial_solver.hpp | Contains declaration and partial implementation of sirius::Radial_solver class |
| spline.hpp | Contains definition and partial implementation of sirius::Spline class |
| ► SDDK | |
| memory.cpp | |
| memory.hpp | Memory management functions and classes |
| ► symmetry | |
| check_gvec.hpp | Check G-vector symmetry |
| crystal_symmetry.cpp | Contains implementation of sirius::Crystal_symmetry class |
| crystal_symmetry.hpp | Contains definition and partial implementation of sirius::Crystal_symmetry class |
| get_irreducible_reciprocal_mesh.hpp | Find the irriducible k-points of the Brillouin zone |
| lattice.hpp | Crystal lattice functions |
| rotation.hpp | Generate rotation matrices and related entities |
| symmetrize_density_matrix.hpp | Symmetrize density matrix of LAPW and PW methods |
| symmetrize_field4d.hpp | Symmetrize density and potential fields (scalar + vector) |
| symmetrize_forces.hpp | Symmetrize atomic forces |
| symmetrize_mt_function.hpp | Symmetrize muffin-tin spheric functions |
| symmetrize_occupation_matrix.hpp | Symmetrize occupation matrix of the LDA+U method |
| symmetrize_pw_function.hpp | Symmetrize plane-wave coefficients of regular-grid function |
| symmetrize_stress_tensor.hpp | Symmetrize lattice stress tensor |
| ► unit_cell | |
| atom.hpp | Contains declaration and partial implementation of sirius::Atom class |
| atom_symmetry_class.cpp | Partial implementation of sirius::Atom_symmetry_class class |
| atom_symmetry_class.hpp | Contains declaration and partial implementation of sirius::Atom_symmetry_class class |
| atom_type.cpp | Contains implementation of sirius::Atom_type class |
| atom_type.hpp | Contains declaration and implementation of sirius::Atom_type class |
| atom_type_base.hpp | Contains declaration and implementation of sirius::Atom_type_base class |
| atomic_data.hpp | Basic atomic data information |
| basis_functions_index.hpp | Contains definitiona and implementation of sirius::basis_functions_index class |
| free_atom.hpp | Free atom full-potential solver |
| hubbard_orbitals_descriptor.hpp | Contains a descriptor class for Hubbard orbitals |
| radial_functions_index.hpp | Contains definition and implementation of sirius::radial_functions_index class |
| unit_cell.cpp | Contains implementation of sirius::Unit_cell class |
| unit_cell.hpp | Contains definition and partial implementation of sirius::Unit_cell class |
| ► vcsqnm | |
| historylist.hpp | Implementation of the SQNM method. More informations about the algorithm can be found here: https://aip.scitation.org/doi/10.1063/1.4905665 |
| periodic_optimizer.hpp | Implementation of the vc-sqnm method. More informations about the algorithm can be found here: https://arxiv.org/abs/2206.07339 |
| sqnm.hpp | Implementation of the SQNM method. More informations about the algorithm can be found here: https://aip.scitation.org/doi/10.1063/1.4905665 |
| _header_file_template.hpp | Empty file template |
| sirius.hpp | "All-in-one" include file |
| testing.hpp | Common functions for the tests and unit tests |
1.9.3