sirius

Domain specific library for electronic structure calculations

Name

SIRIUS

Programs

• atom
• hydrogen
• read_atom
• sirius.scf
• test_any_ptr
• test_atomic_orbital_index
• test_blacs
• test_cmd_args
• test_davidson
• test_eigen
• test_enu
• test_examples
• test_fft_correctness_1
• test_fft_correctness_2
• test_fft_correctness_3
• test_fortran_api
• test_fp
• test_gaunt_coeff_1
• test_gaunt_coeff_2
• test_gaunt_coeff_3
• test_gaunt_coeff_4
• test_gemm
• test_geom3d
• test_gvec
• test_gvec_distr
• test_gvec_send_recv
• test_hdf5
• test_hloc
• test_init
• test_init_ctx
• test_iter_gvec
• test_lapw_xc
• test_linalg
• test_lr_solver
• test_max_mem
• test_mdarray
• test_mem_alloc
• test_mem_pool
• test_memop
• test_mempool
• test_mixer
• test_mpi_allgather
• test_mpi_allreduce
• test_mpi_alltoall
• test_mpi_bcast
• test_mpi_comm_split
• test_mpi_grid
• test_mpi_p2p
• test_mpi_p2p_cyclic
• test_nan
• test_phase
• test_potrf
• test_pppw_xc
• test_pstdout
• test_pw_sph_exp
• test_radial_dirac
• test_radial_schroed
• test_radial_solver
• test_reduce
• test_rlm
• test_rlm_deriv
• test_rot_ylm
• test_roundoff
• test_serialize
• test_sht
• test_sht_lapl
• test_sim_ctx
• test_sinx_cosx
• test_spheric_function
• test_splindex
• test_spline_1
• test_spline_2
• test_srvo3_pwpp
• test_sym
• test_vector_calculus
• test_wf_fft
• test_wf_inner
• test_wf_ortho
• test_wf_ortho_1
• test_wf_trans
• test_wf_write
• test_ylm
• unit_cell_tools
• upf_to_json

Homepage

• https://github.com/electronic-structure/SIRIUS

Version

7.10.0

License

• BSD 2-clause "Simplified" License

Maintainers

• Phillip Seeber

Platforms

• aarch64-linux
• armv5tel-linux
• armv6l-linux
• armv7a-linux
• armv7l-linux
• i686-linux
• loongarch64-linux
• m68k-linux
• microblaze-linux
• microblazeel-linux
• mips-linux
• mips64-linux
• mips64el-linux
• mipsel-linux
• powerpc-linux
• powerpc64-linux
• powerpc64le-linux
• riscv32-linux
• riscv64-linux
• s390-linux
• s390x-linux
• x86_64-linux

Defined

Source