├── .github └── workflows │ ├── build_and_test_compiler_zoo.yml │ ├── scripts │ └── compiler_setup.sh │ └── toolchains │ └── gh-actions.cmake ├── .gitignore ├── CMakeLists.txt ├── CODE_OF_CONDUCT.md ├── CONTRIBUTING.md ├── CONTRIBUTORS.md ├── LICENSE.txt ├── NOTICE.md ├── README.md ├── SECURITY.md ├── attic ├── include │ └── gauxc │ │ ├── new_xc_integrator │ │ ├── impl.hpp │ │ ├── integrator_factory.hpp │ │ ├── replicated │ │ │ ├── impl.hpp │ │ │ ├── incore_xc_device_integrator.hpp │ │ │ ├── reference_xc_host_integrator.hpp │ │ │ ├── replicated_xc_integrator_impl.hpp │ │ │ └── shellbatched_xc_device_integrator.hpp │ │ ├── replicated_xc_integrator.hpp │ │ ├── xc_integrator_impl.hpp │ │ └── xc_integrator_state.hpp │ │ ├── util │ │ └── forward_as_shared_ptr.hpp │ │ └── xc_integrator │ │ ├── impl.hpp │ │ ├── incore_xc_cuda_integrator.hpp │ │ ├── integrator_defaults.hpp │ │ ├── integrator_factory.hpp │ │ ├── reference_xc_host_integrator.hpp │ │ ├── shellbatched_xc_cuda_integrator.hpp │ │ ├── xc_cuda_data.hpp │ │ ├── xc_cuda_util.hpp │ │ ├── xc_host_data.hpp │ │ ├── xc_host_util.hpp │ │ ├── xc_integrator_impl.hpp │ │ └── xc_integrator_state.hpp ├── src │ ├── integrator │ │ ├── CMakeLists.txt │ │ ├── cuda │ │ │ ├── buffer_adaptor.hpp │ │ │ ├── collocation │ │ │ │ ├── collocation_angular_cartesian.hpp │ │ │ │ ├── collocation_angular_spherical_unnorm.hpp │ │ │ │ ├── collocation_device_constants.hpp │ │ │ │ ├── collocation_radial.hpp │ │ │ │ ├── deprecated │ │ │ │ │ ├── gaueval_kernels_template.cu │ │ │ │ │ └── generate_bfeval.py │ │ │ │ ├── scripts │ │ │ │ │ ├── __init__.py │ │ │ │ │ ├── collocation_angular.py │ │ │ │ │ └── generate_collocation_angular_eval.py │ │ │ │ └── templates │ │ │ │ │ ├── collocation_angular_template.hpp │ │ │ │ │ └── collocation_device_constants_template.hpp │ │ │ ├── collocation_device.cu │ │ │ ├── collocation_device.hpp │ │ │ ├── collocation_masked_combined_kernels.hpp │ │ │ ├── collocation_masked_kernels.hpp │ │ │ ├── collocation_petite_combined_kernels.hpp │ │ │ ├── collocation_petite_kernels.hpp │ │ │ ├── cublas_extensions.cu │ │ │ ├── cublas_extensions.hpp │ │ │ ├── cuda_alg_variant_control.hpp │ │ │ ├── cuda_device_properties.cxx │ │ │ ├── cuda_device_properties.hpp │ │ │ ├── cuda_driver_replicated_density_incore.cxx │ │ │ ├── cuda_driver_replicated_density_shellbatched.cxx │ │ │ ├── cuda_eval_denvars.cu │ │ │ ├── cuda_eval_denvars.hpp │ │ │ ├── cuda_extensions.hpp │ │ │ ├── cuda_inc_potential.cu │ │ │ ├── cuda_inc_potential.hpp │ │ │ ├── cuda_pack_density.cu │ │ │ ├── cuda_pack_density.hpp │ │ │ ├── cuda_weights.cu │ │ │ ├── cuda_weights.hpp │ │ │ ├── cuda_zmat.cu │ │ │ ├── cuda_zmat.hpp │ │ │ ├── gauxc-cuda_integrator.cmake │ │ │ └── xc_cuda_data.cxx │ │ ├── host │ │ │ ├── blas.cxx │ │ │ ├── blas.hpp │ │ │ ├── gauxc-host_integrator.cmake │ │ │ ├── host_collocation.cxx │ │ │ ├── host_collocation.hpp │ │ │ ├── host_weights.cxx │ │ │ ├── host_weights.hpp │ │ │ ├── host_zmat.cxx │ │ │ ├── host_zmat.hpp │ │ │ ├── util.hpp │ │ │ └── xc_host_util.cxx │ │ ├── integrator_common.cxx │ │ ├── integrator_common.hpp │ │ └── integrator_constants.hpp │ ├── load_balancer_defaults.hpp │ └── new_integrator │ │ ├── CMakeLists.txt │ │ ├── common │ │ ├── gauxc-common.cmake │ │ ├── integrator_common.cxx │ │ ├── integrator_common.hpp │ │ └── integrator_constants.hpp │ │ ├── device │ │ ├── buffer_adaptor.hpp │ │ ├── cuda │ │ │ ├── collocation │ │ │ │ ├── collocation_angular_cartesian.hpp │ │ │ │ ├── collocation_angular_spherical_unnorm.hpp │ │ │ │ ├── collocation_device_constants.hpp │ │ │ │ ├── collocation_radial.hpp │ │ │ │ ├── deprecated │ │ │ │ │ ├── gaueval_kernels_template.cu │ │ │ │ │ └── generate_bfeval.py │ │ │ │ ├── scripts │ │ │ │ │ ├── __init__.py │ │ │ │ │ ├── collocation_angular.py │ │ │ │ │ └── generate_collocation_angular_eval.py │ │ │ │ └── templates │ │ │ │ │ ├── collocation_angular_template.hpp │ │ │ │ │ └── collocation_device_constants_template.hpp │ │ │ ├── collocation_device.cu │ │ │ ├── collocation_device.hpp │ │ │ ├── collocation_masked_combined_kernels.hpp │ │ │ ├── collocation_masked_kernels.hpp │ │ │ ├── collocation_petite_combined_kernels.hpp │ │ │ ├── collocation_petite_kernels.hpp │ │ │ ├── cublas_extensions.cu │ │ │ ├── cublas_extensions.hpp │ │ │ ├── cuda_alg_variant_control.hpp │ │ │ ├── cuda_device_properties.cxx │ │ │ ├── cuda_device_properties.hpp │ │ │ ├── cuda_eval_denvars.cu │ │ │ ├── cuda_eval_denvars.hpp │ │ │ ├── cuda_extensions.hpp │ │ │ ├── cuda_inc_potential.cu │ │ │ ├── cuda_inc_potential.hpp │ │ │ ├── cuda_pack_density.cu │ │ │ ├── cuda_pack_density.hpp │ │ │ ├── cuda_weights.cu │ │ │ ├── cuda_weights.hpp │ │ │ ├── cuda_zmat.cu │ │ │ ├── cuda_zmat.hpp │ │ │ ├── gauxc-cuda.cmake │ │ │ ├── local_work_replicated_incore_exc_vxc.cxx │ │ │ ├── local_work_replicated_incore_exc_vxc.hpp │ │ │ ├── xc_cuda_data.cxx │ │ │ └── xc_cuda_data.hpp │ │ ├── gauxc-device.cmake │ │ ├── hip │ │ │ ├── collocation │ │ │ │ ├── collocation_angular_cartesian.hpp │ │ │ │ ├── collocation_angular_spherical_unnorm.hpp │ │ │ │ ├── collocation_device_constants.hpp │ │ │ │ └── collocation_radial.hpp │ │ │ ├── collocation_device.hip │ │ │ ├── collocation_device.hpp │ │ │ ├── collocation_masked_combined_kernels.hpp │ │ │ ├── collocation_masked_kernels.hpp │ │ │ ├── collocation_petite_combined_kernels.hpp │ │ │ ├── collocation_petite_kernels.hpp │ │ │ ├── gauxc-hip.cmake │ │ │ ├── hip_alg_variant_control.hpp │ │ │ ├── hip_device_properties.cxx │ │ │ ├── hip_device_properties.hip │ │ │ ├── hip_eval_denvars.hip │ │ │ ├── hip_eval_denvars.hpp │ │ │ ├── hip_extensions.hpp │ │ │ ├── hip_inc_potential.hip │ │ │ ├── hip_inc_potential.hpp │ │ │ ├── hip_pack_density.hip │ │ │ ├── hip_pack_density.hpp │ │ │ ├── hip_weights.hip │ │ │ ├── hip_weights.hpp │ │ │ ├── hip_zmat.hip │ │ │ ├── hip_zmat.hpp │ │ │ ├── hipblas_extensions.hip │ │ │ ├── hipblas_extensions.hpp │ │ │ ├── hipify-integrator.sh │ │ │ ├── local_work_replicated_incore_exc_vxc.cxx │ │ │ ├── local_work_replicated_incore_exc_vxc.hpp │ │ │ └── xc_hip_data.cxx │ │ ├── incore_xc_device_exc_vxc.hpp │ │ ├── incore_xc_device_integrator.cxx │ │ ├── local_work_replicated_incore_exc_vxc.hpp │ │ ├── local_work_replicated_shellbatched_exc_vxc.cxx │ │ ├── local_work_replicated_shellbatched_exc_vxc.hpp │ │ ├── shellbatched_xc_device_exc_vxc.hpp │ │ ├── shellbatched_xc_device_integrator.cxx │ │ └── xc_device_data.hpp │ │ ├── host │ │ ├── blas.cxx │ │ ├── blas.hpp │ │ ├── gauxc-host.cmake │ │ ├── host_collocation.cxx │ │ ├── host_collocation.hpp │ │ ├── host_exc_vxc_zmat.cxx │ │ ├── host_exc_vxc_zmat.hpp │ │ ├── host_weights.cxx │ │ ├── host_weights.hpp │ │ ├── local_work_replicated_exc_vxc.cxx │ │ ├── local_work_replicated_exc_vxc.hpp │ │ ├── reference_xc_host_exc_vxc.hpp │ │ ├── reference_xc_host_integrator.cxx │ │ ├── util.hpp │ │ └── xc_host_data.hpp │ │ ├── replicated │ │ └── gauxc-replicated.cmake │ │ └── replicated_xc_integrator_impl.cxx └── tests │ └── collocation_cuda.hpp ├── cmake ├── gauxc-config.cmake.in ├── gauxc-cub.cmake ├── gauxc-cutlass.cmake ├── gauxc-dep-versions.cmake ├── gauxc-eigen3.cmake ├── gauxc-exchcxx.cmake ├── gauxc-gau2grid.cmake ├── gauxc-integratorxx.cmake ├── gauxc-linalg-modules.cmake └── modules │ ├── FindMAGMA.cmake │ └── FindNCCL.cmake ├── external └── gau2grid │ ├── CMakeLists.txt │ ├── LICENSE │ ├── README.txt │ ├── generated_source │ ├── gau2grid │ │ ├── gau2grid.h │ │ ├── gau2grid_pragma.h │ │ └── gau2grid_utility.h │ ├── gau2grid_deriv1.c │ ├── gau2grid_deriv2.c │ ├── gau2grid_deriv3.c │ ├── gau2grid_helper.c │ ├── gau2grid_orbital.c │ ├── gau2grid_phi.c │ └── gau2grid_transform.c │ └── src │ ├── .clang-format │ ├── .codecov.yml │ ├── .gitignore │ ├── .lgtm.yml │ ├── .travis.yml │ ├── CMakeLists.txt │ ├── LICENSE │ ├── MANIFEST.in │ ├── README.md │ ├── appveyor.yml │ ├── cmake │ ├── FindPythonLibsNew.cmake │ ├── FindStandardMathLibraryC.cmake │ ├── autocmake_safeguards.cmake │ ├── custom_color_messages.cmake │ ├── custom_static_library.cmake │ ├── gau2gridConfig.cmake.in │ └── psi4OptionsTools.cmake │ ├── devtools │ ├── README.md │ ├── conda-envs │ │ └── base.yaml │ └── scripts │ │ └── conda_env.py │ ├── docs │ ├── Makefile │ ├── requirements.yml │ └── source │ │ ├── c_api.rst │ │ ├── c_example.rst │ │ ├── c_install.rst │ │ ├── conf.py │ │ ├── index.rst │ │ ├── order.rst │ │ ├── py_api.rst │ │ ├── py_example.rst │ │ └── py_install.rst │ ├── gau2grid │ ├── RSH.py │ ├── __init__.py │ ├── _version.py │ ├── c_generator.py │ ├── c_pragma.py │ ├── c_util_generator.py │ ├── c_wrapper.py │ ├── codegen.py │ ├── docs_generator.py │ ├── extras.py │ ├── order.py │ ├── python_reference.py │ ├── tests │ │ ├── __init__.py │ │ ├── ref_basis.py │ │ ├── test_c_code.py │ │ ├── test_c_generator.py │ │ ├── test_helper.py │ │ ├── test_order.py │ │ └── test_rsh.py │ └── utility.py │ ├── make_source.py │ ├── readthedocs.yml │ ├── scripts │ ├── make_release_sources.py │ ├── rsh_coef_gen.py │ └── time_compare.py │ ├── setup.cfg │ ├── setup.py │ └── versioneer.py ├── include └── gauxc │ ├── atom.hpp │ ├── basisset.hpp │ ├── basisset_map.hpp │ ├── enums.hpp │ ├── exceptions.hpp │ ├── external │ └── hdf5.hpp │ ├── gauxc_config.hpp.in │ ├── grid.hpp │ ├── grid_factory.hpp │ ├── load_balancer.hpp │ ├── molecular_weights.hpp │ ├── molecule.hpp │ ├── molgrid.hpp │ ├── molgrid │ └── defaults.hpp │ ├── molmeta.hpp │ ├── named_type.hpp │ ├── reduction_driver.hpp │ ├── runtime_environment.hpp │ ├── runtime_environment │ ├── decl.hpp │ └── fwd.hpp │ ├── shell.hpp │ ├── shell_pair.hpp │ ├── types.hpp │ ├── util │ ├── constexpr_math.hpp │ ├── contiguous_container_data.hpp │ ├── div_ceil.hpp │ ├── environment.hpp │ ├── gau_rad_eval.hpp │ ├── geometry.hpp │ ├── misc.hpp │ ├── mpi.hpp │ ├── real_solid_harmonics.hpp │ ├── timer.hpp │ └── unused.hpp │ ├── xc_integrator.hpp │ ├── xc_integrator │ ├── impl.hpp │ ├── integrator_factory.hpp │ ├── local_work_driver.hpp │ ├── replicated │ │ ├── impl.hpp │ │ ├── replicated_xc_device_integrator.hpp │ │ ├── replicated_xc_host_integrator.hpp │ │ ├── replicated_xc_integrator_factory.hpp │ │ └── replicated_xc_integrator_impl.hpp │ ├── replicated_xc_integrator.hpp │ └── xc_integrator_impl.hpp │ ├── xc_integrator_settings.hpp │ └── xc_task.hpp ├── src ├── CMakeLists.txt ├── atomic_radii.cxx ├── exceptions │ ├── cublas_exception.hpp │ ├── cuda_exception.hpp │ ├── cutlass_exception.hpp │ ├── hip_exception.hpp │ ├── hipblas_exception.hpp │ └── magma_exception.hpp ├── external │ ├── CMakeLists.txt │ ├── hdf5_read.cxx │ ├── hdf5_util.hpp │ └── hdf5_write.cxx ├── grid.cxx ├── grid_factory.cxx ├── grid_impl.cxx ├── grid_impl.hpp ├── load_balancer │ ├── CMakeLists.txt │ ├── device │ │ ├── CMakeLists.txt │ │ ├── cuda │ │ │ ├── CMakeLists.txt │ │ │ ├── cuda_collision_detection.cu │ │ │ ├── cuda_collision_detection.hpp │ │ │ ├── replicated_cuda_load_balancer.cxx │ │ │ └── replicated_cuda_load_balancer.hpp │ │ ├── hip │ │ │ ├── CMakeLists.txt │ │ │ ├── hip_collision_detection.hip │ │ │ ├── hip_collision_detection.hpp │ │ │ ├── replicated_hip_load_balancer.cxx │ │ │ └── replicated_hip_load_balancer.hpp │ │ ├── load_balancer_device_factory.cxx │ │ └── load_balancer_device_factory.hpp │ ├── host │ │ ├── fillin_replicated_load_balancer.cxx │ │ ├── fillin_replicated_load_balancer.hpp │ │ ├── load_balancer_host_factory.cxx │ │ ├── load_balancer_host_factory.hpp │ │ ├── petite_replicated_load_balancer.cxx │ │ ├── petite_replicated_load_balancer.hpp │ │ ├── replicated_host_load_balancer.cxx │ │ └── replicated_host_load_balancer.hpp │ ├── load_balancer.cxx │ ├── load_balancer_factory.cxx │ ├── load_balancer_impl.cxx │ ├── load_balancer_impl.hpp │ └── rebalance.cxx ├── molecular_weights │ ├── CMakeLists.txt │ ├── device │ │ ├── CMakeLists.txt │ │ ├── device_molecular_weights.cxx │ │ └── device_molecular_weights.hpp │ ├── host │ │ ├── CMakeLists.txt │ │ ├── host_molecular_weights.cxx │ │ └── host_molecular_weights.hpp │ ├── molecular_weights.cxx │ └── molecular_weights_impl.hpp ├── molgrid.cxx ├── molgrid_defaults.cxx ├── molgrid_impl.cxx ├── molgrid_impl.hpp ├── molmeta.cxx ├── reduction_driver │ ├── CMakeLists.txt │ ├── device │ │ ├── CMakeLists.txt │ │ ├── device_reduction_driver.cxx │ │ ├── device_reduction_driver.hpp │ │ ├── nccl_reduction_driver.cxx │ │ └── nccl_reduction_driver.hpp │ ├── host │ │ ├── CMakeLists.txt │ │ ├── basic_mpi_reduction_driver.cxx │ │ ├── basic_mpi_reduction_driver.hpp │ │ ├── host_reduction_driver.cxx │ │ └── host_reduction_driver.hpp │ ├── reduction_driver.cxx │ ├── reduction_driver_factory.cxx │ ├── reduction_driver_impl.cxx │ └── reduction_driver_impl.hpp ├── runtime_environment │ ├── CMakeLists.txt │ ├── device │ │ ├── CMakeLists.txt │ │ ├── cuda │ │ │ ├── CMakeLists.txt │ │ │ ├── cuda_backend.cxx │ │ │ └── cuda_backend.hpp │ │ ├── device_backend.hpp │ │ ├── device_blas_handle.hpp │ │ ├── device_queue.hpp │ │ ├── device_runtime_environment.cxx │ │ ├── device_runtime_environment_impl.hpp │ │ └── hip │ │ │ ├── CMakeLists.txt │ │ │ ├── hip_backend.cxx │ │ │ └── hip_backend.hpp │ ├── device_specific │ │ ├── cublas_util.hpp │ │ ├── cuda_device_constants.hpp │ │ ├── cuda_util.hpp │ │ ├── fast_exp.hpp │ │ ├── hip_device_constants.hpp │ │ ├── hip_util.hpp │ │ ├── hipblas_util.hpp │ │ ├── magma_util.hpp │ │ └── nccl_util.hpp │ ├── runtime_environment.cxx │ └── runtime_environment_impl.hpp └── xc_integrator │ ├── CMakeLists.txt │ ├── integrator_util │ ├── CMakeLists.txt │ ├── exx_screening.cxx │ ├── exx_screening.hpp │ ├── integral_bounds.cxx │ ├── integral_bounds.hpp │ ├── integrator_common.cxx │ ├── integrator_common.hpp │ ├── spherical_harmonics.cxx │ └── spherical_harmonics.hpp │ ├── local_work_driver │ ├── CMakeLists.txt │ ├── common │ │ └── integrator_constants.hpp │ ├── device │ │ ├── CMakeLists.txt │ │ ├── common │ │ │ ├── collocation_device.hpp │ │ │ ├── device_blas.hpp │ │ │ ├── exx_ek_screening.hpp │ │ │ ├── inc_potential.hpp │ │ │ ├── increment_exc_grad.hpp │ │ │ ├── pack_submat.hpp │ │ │ ├── shell_pair_to_task.hpp │ │ │ ├── shell_to_task.hpp │ │ │ ├── symmetrize_mat.hpp │ │ │ ├── uvvars.hpp │ │ │ ├── xc_functional_eval_wrapper.hpp │ │ │ ├── zmat_fxc.hpp │ │ │ └── zmat_vxc.hpp │ │ ├── cuda │ │ │ ├── CMakeLists.txt │ │ │ ├── cuda_aos_scheme1.cxx │ │ │ ├── cuda_aos_scheme1.hpp │ │ │ ├── cuda_aos_scheme1_data.cxx │ │ │ ├── cuda_aos_scheme1_weights.cu │ │ │ ├── cuda_aos_scheme1_weights.hpp │ │ │ ├── kernels │ │ │ │ ├── collocation │ │ │ │ │ ├── collocation_angular_cartesian.hpp │ │ │ │ │ ├── collocation_angular_spherical_unnorm.hpp │ │ │ │ │ ├── collocation_device_constants.hpp │ │ │ │ │ ├── collocation_radial.hpp │ │ │ │ │ ├── collocation_shell_to_task_kernels_cartesian_l0.hpp │ │ │ │ │ ├── collocation_shell_to_task_kernels_cartesian_l0_gradient.hpp │ │ │ │ │ ├── collocation_shell_to_task_kernels_cartesian_l0_hessian.hpp │ │ │ │ │ ├── collocation_shell_to_task_kernels_cartesian_l0_lapgrad.hpp │ │ │ │ │ ├── collocation_shell_to_task_kernels_cartesian_l0_laplacian.hpp │ │ │ │ │ ├── collocation_shell_to_task_kernels_cartesian_l1.hpp │ │ │ │ │ ├── collocation_shell_to_task_kernels_cartesian_l1_gradient.hpp │ │ │ │ │ ├── collocation_shell_to_task_kernels_cartesian_l1_hessian.hpp │ │ │ │ │ ├── collocation_shell_to_task_kernels_cartesian_l1_lapgrad.hpp │ │ │ │ │ ├── collocation_shell_to_task_kernels_cartesian_l1_laplacian.hpp │ │ │ │ │ ├── collocation_shell_to_task_kernels_cartesian_l2.hpp │ │ │ │ │ ├── collocation_shell_to_task_kernels_cartesian_l2_gradient.hpp │ │ │ │ │ ├── collocation_shell_to_task_kernels_cartesian_l2_hessian.hpp │ │ │ │ │ ├── collocation_shell_to_task_kernels_cartesian_l2_lapgrad.hpp │ │ │ │ │ ├── collocation_shell_to_task_kernels_cartesian_l2_laplacian.hpp │ │ │ │ │ ├── collocation_shell_to_task_kernels_cartesian_l3.hpp │ │ │ │ │ ├── collocation_shell_to_task_kernels_cartesian_l3_gradient.hpp │ │ │ │ │ ├── collocation_shell_to_task_kernels_cartesian_l3_hessian.hpp │ │ │ │ │ ├── collocation_shell_to_task_kernels_cartesian_l3_lapgrad.hpp │ │ │ │ │ ├── collocation_shell_to_task_kernels_cartesian_l3_laplacian.hpp │ │ │ │ │ ├── collocation_shell_to_task_kernels_cartesian_l4.hpp │ │ │ │ │ ├── collocation_shell_to_task_kernels_cartesian_l4_gradient.hpp │ │ │ │ │ ├── collocation_shell_to_task_kernels_cartesian_l4_hessian.hpp │ │ │ │ │ ├── collocation_shell_to_task_kernels_cartesian_l4_lapgrad.hpp │ │ │ │ │ ├── collocation_shell_to_task_kernels_cartesian_l4_laplacian.hpp │ │ │ │ │ ├── collocation_shell_to_task_kernels_spherical_l0.hpp │ │ │ │ │ ├── collocation_shell_to_task_kernels_spherical_l0_gradient.hpp │ │ │ │ │ ├── collocation_shell_to_task_kernels_spherical_l0_hessian.hpp │ │ │ │ │ ├── collocation_shell_to_task_kernels_spherical_l0_lapgrad.hpp │ │ │ │ │ ├── collocation_shell_to_task_kernels_spherical_l0_laplacian.hpp │ │ │ │ │ ├── collocation_shell_to_task_kernels_spherical_l1.hpp │ │ │ │ │ ├── collocation_shell_to_task_kernels_spherical_l1_gradient.hpp │ │ │ │ │ ├── collocation_shell_to_task_kernels_spherical_l1_hessian.hpp │ │ │ │ │ ├── collocation_shell_to_task_kernels_spherical_l1_lapgrad.hpp │ │ │ │ │ ├── collocation_shell_to_task_kernels_spherical_l1_laplacian.hpp │ │ │ │ │ ├── collocation_shell_to_task_kernels_spherical_l2.hpp │ │ │ │ │ ├── collocation_shell_to_task_kernels_spherical_l2_gradient.hpp │ │ │ │ │ ├── collocation_shell_to_task_kernels_spherical_l2_hessian.hpp │ │ │ │ │ ├── collocation_shell_to_task_kernels_spherical_l2_lapgrad.hpp │ │ │ │ │ ├── collocation_shell_to_task_kernels_spherical_l2_laplacian.hpp │ │ │ │ │ ├── collocation_shell_to_task_kernels_spherical_l3.hpp │ │ │ │ │ ├── collocation_shell_to_task_kernels_spherical_l3_gradient.hpp │ │ │ │ │ ├── collocation_shell_to_task_kernels_spherical_l3_hessian.hpp │ │ │ │ │ ├── collocation_shell_to_task_kernels_spherical_l3_lapgrad.hpp │ │ │ │ │ ├── collocation_shell_to_task_kernels_spherical_l3_laplacian.hpp │ │ │ │ │ ├── collocation_shell_to_task_kernels_spherical_l4.hpp │ │ │ │ │ ├── collocation_shell_to_task_kernels_spherical_l4_gradient.hpp │ │ │ │ │ ├── collocation_shell_to_task_kernels_spherical_l4_hessian.hpp │ │ │ │ │ ├── collocation_shell_to_task_kernels_spherical_l4_lapgrad.hpp │ │ │ │ │ ├── collocation_shell_to_task_kernels_spherical_l4_laplacian.hpp │ │ │ │ │ ├── deprecated │ │ │ │ │ │ ├── gaueval_kernels_template.cu │ │ │ │ │ │ └── generate_bfeval.py │ │ │ │ │ ├── scripts │ │ │ │ │ │ ├── __init__.py │ │ │ │ │ │ ├── collocation_angular.py │ │ │ │ │ │ ├── generate_collocation_angular_eval.py │ │ │ │ │ │ ├── generate_collocation_headers.py │ │ │ │ │ │ └── generate_shell_to_task.py │ │ │ │ │ └── templates │ │ │ │ │ │ ├── collocation_angular_template.hpp │ │ │ │ │ │ ├── collocation_device_constants_template.hpp │ │ │ │ │ │ ├── collocation_device_template.cu │ │ │ │ │ │ ├── collocation_shell_to_task_kernels.hpp │ │ │ │ │ │ ├── collocation_shell_to_task_kernels_template.hpp │ │ │ │ │ │ └── collocation_task_to_shell.hpp │ │ │ │ ├── collocation_device.cu │ │ │ │ ├── collocation_masked_combined_kernels.hpp │ │ │ │ ├── collocation_masked_kernels.hpp │ │ │ │ ├── collocation_shell_to_task_kernels.hpp │ │ │ │ ├── cublas_extensions.cu │ │ │ │ ├── cuda_extensions.hpp │ │ │ │ ├── cuda_inc_potential.cu │ │ │ │ ├── cuda_ssf_1d.cu │ │ │ │ ├── cuda_ssf_1d.hpp │ │ │ │ ├── cuda_ssf_2d.hu │ │ │ │ ├── cutlass_wrapper.cu │ │ │ │ ├── cutlass_wrapper.hpp │ │ │ │ ├── exx_ek_screening_bfn_stats.cu │ │ │ │ ├── grid_to_center.cu │ │ │ │ ├── grid_to_center.hpp │ │ │ │ ├── increment_exc_grad.cu │ │ │ │ ├── pack_submat.cu │ │ │ │ ├── symmetrize_mat.cu │ │ │ │ ├── uvvars.cu │ │ │ │ ├── uvvars_gga.hpp │ │ │ │ ├── uvvars_lda.hpp │ │ │ │ ├── uvvars_mgga.hpp │ │ │ │ ├── zmat_fxc.cu │ │ │ │ └── zmat_vxc.cu │ │ │ ├── obara_saika │ │ │ │ ├── CMakeLists.txt │ │ │ │ ├── Makefile │ │ │ │ ├── generator │ │ │ │ │ ├── Makefile │ │ │ │ │ └── generate_gpu_code.c │ │ │ │ ├── include │ │ │ │ │ └── gpu │ │ │ │ │ │ ├── chebyshev_boys_computation.hpp │ │ │ │ │ │ ├── integral_data_types.hpp │ │ │ │ │ │ └── obara_saika_integrals.hpp │ │ │ │ ├── src │ │ │ │ │ ├── chebyshev_boys_computation.cu │ │ │ │ │ ├── config_obara_saika.hpp │ │ │ │ │ ├── integral_0.cu │ │ │ │ │ ├── integral_0.hu │ │ │ │ │ ├── integral_0_0.cu │ │ │ │ │ ├── integral_0_0.hu │ │ │ │ │ ├── integral_1.cu │ │ │ │ │ ├── integral_1.hu │ │ │ │ │ ├── integral_1_0.cu │ │ │ │ │ ├── integral_1_0.hu │ │ │ │ │ ├── integral_1_1.cu │ │ │ │ │ ├── integral_1_1.hu │ │ │ │ │ ├── integral_2.cu │ │ │ │ │ ├── integral_2.hu │ │ │ │ │ ├── integral_2_0.cu │ │ │ │ │ ├── integral_2_0.hu │ │ │ │ │ ├── integral_2_1.cu │ │ │ │ │ ├── integral_2_1.hu │ │ │ │ │ ├── integral_2_2.cu │ │ │ │ │ ├── integral_2_2.hu │ │ │ │ │ ├── obara_saika_integrals.cu │ │ │ │ │ └── task_map_base.hu │ │ │ │ └── test │ │ │ │ │ ├── CMakeLists.txt │ │ │ │ │ ├── Makefile │ │ │ │ │ ├── test.cpp │ │ │ │ │ └── test_new.cpp │ │ │ ├── scheme1_cutlass_base.cxx │ │ │ ├── scheme1_cutlass_base.hpp │ │ │ ├── scheme1_cutlass_data_base.cxx │ │ │ └── xc_functional_eval_wrapper.cxx │ │ ├── hip │ │ │ ├── CMakeLists.txt │ │ │ ├── hip_aos_scheme1.cxx │ │ │ ├── hip_aos_scheme1.hpp │ │ │ ├── hip_aos_scheme1_data.cxx │ │ │ ├── hipify.sh │ │ │ ├── kernels │ │ │ │ ├── collocation │ │ │ │ │ ├── collocation_angular_cartesian.hpp │ │ │ │ │ ├── collocation_angular_spherical_unnorm.hpp │ │ │ │ │ ├── collocation_device_constants.hpp │ │ │ │ │ └── collocation_spherical_unnorm.hpp │ │ │ │ ├── collocation_device.hip │ │ │ │ ├── collocation_masked_combined_kernels.hpp │ │ │ │ ├── collocation_masked_kernels.hpp │ │ │ │ ├── grid_to_center.hip │ │ │ │ ├── grid_to_center.hpp │ │ │ │ ├── hip_extensions.hpp │ │ │ │ ├── hip_inc_potential.hip │ │ │ │ ├── hip_ssf_1d.hip │ │ │ │ ├── hip_ssf_1d.hpp │ │ │ │ ├── hip_ssh_2d.hip │ │ │ │ ├── hip_ssh_2d.hpp │ │ │ │ ├── hipblas_extensions.hip │ │ │ │ ├── pack_submat.hip │ │ │ │ ├── symmetrize_mat.hip │ │ │ │ ├── uvvars.hip │ │ │ │ └── zmat_vxc.hip │ │ │ └── xc_functional_eval_wrapper.cxx │ │ ├── local_device_work_driver.cxx │ │ ├── local_device_work_driver.hpp │ │ ├── local_device_work_driver_pimpl.cxx │ │ ├── local_device_work_driver_pimpl.hpp │ │ ├── scheme1_base.cxx │ │ ├── scheme1_base.hpp │ │ ├── scheme1_data_base.cxx │ │ ├── scheme1_data_base.hpp │ │ ├── scheme1_magma_base.cxx │ │ ├── scheme1_magma_base.hpp │ │ └── scheme1_magma_data_base.cxx │ ├── factory.cxx │ └── host │ │ ├── CMakeLists.txt │ │ ├── blas.cxx │ │ ├── blas.hpp │ │ ├── local_host_work_driver.cxx │ │ ├── local_host_work_driver.hpp │ │ ├── local_host_work_driver_pimpl.cxx │ │ ├── local_host_work_driver_pimpl.hpp │ │ ├── obara_saika │ │ ├── CMakeLists.txt │ │ ├── Makefile │ │ ├── generator │ │ │ ├── Makefile │ │ │ ├── generate_cpu_code.c │ │ │ └── generate_cpu_code.c.bk │ │ ├── include │ │ │ └── cpu │ │ │ │ ├── chebyshev_boys_computation.hpp │ │ │ │ ├── integral_data_types.hpp │ │ │ │ └── obara_saika_integrals.hpp │ │ ├── src │ │ │ ├── chebyshev_boys_computation.cxx │ │ │ ├── config_obara_saika.hpp │ │ │ ├── integral_0.cxx │ │ │ ├── integral_0.hpp │ │ │ ├── integral_0_0.cxx │ │ │ ├── integral_0_0.hpp │ │ │ ├── integral_1.cxx │ │ │ ├── integral_1.hpp │ │ │ ├── integral_1_0.cxx │ │ │ ├── integral_1_0.hpp │ │ │ ├── integral_1_1.cxx │ │ │ ├── integral_1_1.hpp │ │ │ ├── integral_2.cxx │ │ │ ├── integral_2.hpp │ │ │ ├── integral_2_0.cxx │ │ │ ├── integral_2_0.hpp │ │ │ ├── integral_2_1.cxx │ │ │ ├── integral_2_1.hpp │ │ │ ├── integral_2_2.cxx │ │ │ ├── integral_2_2.hpp │ │ │ ├── integral_3.cxx │ │ │ ├── integral_3.hpp │ │ │ ├── integral_3_0.cxx │ │ │ ├── integral_3_0.hpp │ │ │ ├── integral_3_1.cxx │ │ │ ├── integral_3_1.hpp │ │ │ ├── integral_3_2.cxx │ │ │ ├── integral_3_2.hpp │ │ │ ├── integral_3_3.cxx │ │ │ ├── integral_3_3.hpp │ │ │ ├── integral_4.cxx │ │ │ ├── integral_4.hpp │ │ │ ├── integral_4_0.cxx │ │ │ ├── integral_4_0.hpp │ │ │ ├── integral_4_1.cxx │ │ │ ├── integral_4_1.hpp │ │ │ ├── integral_4_2.cxx │ │ │ ├── integral_4_2.hpp │ │ │ ├── integral_4_3.cxx │ │ │ ├── integral_4_3.hpp │ │ │ ├── integral_4_4.cxx │ │ │ ├── integral_4_4.hpp │ │ │ └── obara_saika_integrals.cxx │ │ └── test │ │ │ ├── Makefile │ │ │ ├── archive │ │ │ ├── test.cxx │ │ │ ├── test1.cxx │ │ │ ├── test2.cxx │ │ │ ├── test3.cxx │ │ │ ├── test_boys.cxx │ │ │ ├── test_boys_v0.cxx │ │ │ ├── test_boys_v1.cxx │ │ │ ├── test_boys_v2.cxx │ │ │ ├── test_boys_v3.cxx │ │ │ └── test_boys_v4.cxx │ │ │ └── test_experimental.cxx │ │ ├── reference │ │ ├── collocation.hpp │ │ ├── gau2grid_collocation.cxx │ │ ├── weights.cxx │ │ └── weights.hpp │ │ ├── reference_local_host_work_driver.cxx │ │ ├── reference_local_host_work_driver.hpp │ │ ├── rys │ │ ├── CMakeLists.txt │ │ ├── Makefile │ │ ├── cheby_boys.cxx │ │ ├── include │ │ │ └── rys_integral.h │ │ ├── scripts │ │ │ ├── generate_rys_kernel.py │ │ │ └── rys_kernel_template.hpp │ │ ├── src │ │ │ ├── boys.h │ │ │ ├── boys_table.c │ │ │ ├── jacobi.h │ │ │ ├── jacobi_table.c │ │ │ ├── rys_1rw.c │ │ │ ├── rys_1rw.h │ │ │ ├── rys_2rw.c │ │ │ ├── rys_2rw.h │ │ │ ├── rys_3rw.c │ │ │ ├── rys_3rw.h │ │ │ ├── rys_4rw.c │ │ │ ├── rys_4rw.h │ │ │ ├── rys_5rw.c │ │ │ ├── rys_5rw.h │ │ │ ├── rys_integral.c │ │ │ ├── rys_integral.c.bk │ │ │ ├── rys_rw.c │ │ │ ├── rys_rw.h │ │ │ ├── rys_xrw.c │ │ │ └── rys_xrw.h │ │ └── test │ │ │ ├── test_int_v0.c │ │ │ ├── test_points.txt │ │ │ └── test_shells.txt │ │ └── util.hpp │ ├── replicated │ ├── CMakeLists.txt │ ├── device │ │ ├── CMakeLists.txt │ │ ├── incore_replicated_xc_device_integrator.cxx │ │ ├── incore_replicated_xc_device_integrator.hpp │ │ ├── incore_replicated_xc_device_integrator_dd.hpp │ │ ├── incore_replicated_xc_device_integrator_exc.hpp │ │ ├── incore_replicated_xc_device_integrator_exc_grad.hpp │ │ ├── incore_replicated_xc_device_integrator_exc_vxc.hpp │ │ ├── incore_replicated_xc_device_integrator_exx.hpp │ │ ├── incore_replicated_xc_device_integrator_fxc_contraction.hpp │ │ ├── incore_replicated_xc_device_integrator_integrate_den.hpp │ │ ├── replicated_xc_device_integrator.cxx │ │ ├── shell_batched_replicated_xc_device_integrator.cxx │ │ └── shell_batched_replicated_xc_device_integrator.hpp │ ├── host │ │ ├── CMakeLists.txt │ │ ├── reference_replicated_xc_host_integrator.cxx │ │ ├── reference_replicated_xc_host_integrator.hpp │ │ ├── reference_replicated_xc_host_integrator_dd_psi.hpp │ │ ├── reference_replicated_xc_host_integrator_dd_psi_potential.hpp │ │ ├── reference_replicated_xc_host_integrator_exc.hpp │ │ ├── reference_replicated_xc_host_integrator_exc_grad.hpp │ │ ├── reference_replicated_xc_host_integrator_exc_vxc.hpp │ │ ├── reference_replicated_xc_host_integrator_exx.hpp │ │ ├── reference_replicated_xc_host_integrator_fxc_contraction.hpp │ │ ├── reference_replicated_xc_host_integrator_integrate_den.hpp │ │ ├── replicated_xc_host_integrator.cxx │ │ ├── shell_batched_replicated_xc_host_integrator.cxx │ │ ├── shell_batched_replicated_xc_host_integrator.hpp │ │ └── xc_host_data.hpp │ └── replicated_xc_integrator_impl.cxx │ ├── shell_batched │ ├── CMakeLists.txt │ ├── shell_batched_replicated_xc_integrator.hpp │ ├── shell_batched_replicated_xc_integrator_dd_psi.hpp │ ├── shell_batched_replicated_xc_integrator_dd_psi_potential.hpp │ ├── shell_batched_replicated_xc_integrator_exc.hpp │ ├── shell_batched_replicated_xc_integrator_exc_grad.hpp │ ├── shell_batched_replicated_xc_integrator_exc_vxc.hpp │ ├── shell_batched_replicated_xc_integrator_exx.hpp │ ├── shell_batched_replicated_xc_integrator_fxc_contraction.hpp │ ├── shell_batched_replicated_xc_integrator_integrate_den.hpp │ ├── shell_batched_xc_integrator.cxx │ └── shell_batched_xc_integrator.hpp │ └── xc_data │ ├── CMakeLists.txt │ ├── buffer_adaptor.hpp │ └── device │ ├── CMakeLists.txt │ ├── xc_device_aos_data.cxx │ ├── xc_device_aos_data.hpp │ ├── xc_device_data.hpp │ ├── xc_device_shell_pair_soa.hpp │ ├── xc_device_stack_data.cxx │ ├── xc_device_stack_data.hpp │ └── xc_device_task.hpp └── tests ├── 2nd_derivative_test.cxx ├── CMakeLists.txt ├── basis ├── new │ ├── 6-31g-star.g94 │ └── cc-pvdz.g94 ├── old │ ├── 6-31g-star.g94 │ └── cc-pvdz.g94 ├── parse_basis.cxx └── parse_basis.hpp ├── basisset_test.cxx ├── cmake ├── discovery │ ├── CMakeLists.txt │ └── gauxc_link_tester.cxx └── subproject │ ├── CMakeLists.txt │ └── gauxc_link_tester.cxx ├── collocation.cxx ├── collocation_common.hpp ├── collocation_cuda.hpp ├── collocation_hip.hpp ├── collocation_host.hpp ├── dd_psi_potential_test.cxx ├── environment.cxx ├── grid_opt.cxx ├── grid_test.cxx ├── hdf5_test_serialization.hpp ├── hdf5_test_serialization_impl.hpp ├── ini_input.cxx ├── ini_input.hpp ├── load_balancer_test.cxx ├── molgrid_test.cxx ├── moltypes_test.cxx ├── ref_data ├── benzene_631gd_pbe0_ufg.hdf5 ├── benzene_cc-pvdz_ufg_tasks_1mpi_rank0_pv1.hdf5 ├── benzene_cc-pvdz_ufg_tasks_2mpi_rank0_pv1.hdf5 ├── benzene_cc-pvdz_ufg_tasks_2mpi_rank1_pv1.hdf5 ├── benzene_m062x_def2-svp_ufg_ssf.hdf5 ├── benzene_pbe0_cc-pvdz_ufg_ssf.hdf5 ├── benzene_svwn5_cc-pvdz_ufg_ssf.hdf5 ├── benzene_svwn5_cc-pvdz_ufg_ssf_robust_prune.hdf5 ├── benzene_svwn5_cc-pvdz_ufg_ssf_treutler_prune.hdf5 ├── benzene_weights_becke.hdf5 ├── benzene_weights_lko.hdf5 ├── benzene_weights_ssf.hdf5 ├── c2h4_l8_dd_psi_potential.hdf5 ├── cytosine_blyp_cc-pvdz_ufg_ssf_robust_uks.hdf5 ├── cytosine_r2scanl_cc-pvdz_ufg_ssf_robust.hdf5 ├── cytosine_r2scanl_cc-pvdz_ufg_ssf_robust_uks.hdf5 ├── cytosine_scan_cc-pvdz_ufg_ssf_robust.hdf5 ├── cytosine_scan_cc-pvdz_ufg_ssf_robust_uks.hdf5 ├── cytosine_svwn5_cc-pvdz_ufg_ssf_robust_uks.hdf5 ├── h2o2_def2-qzvp.hdf5 ├── h2o2_def2-tzvp.hdf5 ├── h3_blyp_cc-pvdz_ssf_gks.bin ├── li_blyp_sto3g_uks.bin ├── li_svwn5_sto3g_uks.bin ├── ut_input.inp └── water_cc-pVDZ_collocation.hdf5 ├── runtime.cxx ├── standalone_driver.cxx ├── standards.cxx ├── standards.hpp ├── ut_common.hpp.in ├── ut_main.cxx ├── weight_derivative_test.cxx ├── weights.cxx ├── weights_cuda.hpp ├── weights_generate.hpp ├── weights_hip.hpp ├── weights_host.hpp └── xc_integrator.cxx /.github/workflows/build_and_test_compiler_zoo.yml: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/.github/workflows/build_and_test_compiler_zoo.yml -------------------------------------------------------------------------------- /.github/workflows/scripts/compiler_setup.sh: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/.github/workflows/scripts/compiler_setup.sh -------------------------------------------------------------------------------- /.github/workflows/toolchains/gh-actions.cmake: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/.github/workflows/toolchains/gh-actions.cmake -------------------------------------------------------------------------------- /.gitignore: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/.gitignore -------------------------------------------------------------------------------- /CMakeLists.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/CMakeLists.txt -------------------------------------------------------------------------------- /CODE_OF_CONDUCT.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/CODE_OF_CONDUCT.md -------------------------------------------------------------------------------- /CONTRIBUTING.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/CONTRIBUTING.md -------------------------------------------------------------------------------- /CONTRIBUTORS.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/CONTRIBUTORS.md -------------------------------------------------------------------------------- /LICENSE.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/LICENSE.txt -------------------------------------------------------------------------------- /NOTICE.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/NOTICE.md -------------------------------------------------------------------------------- /README.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/README.md -------------------------------------------------------------------------------- /SECURITY.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/SECURITY.md -------------------------------------------------------------------------------- /attic/include/gauxc/new_xc_integrator/impl.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/attic/include/gauxc/new_xc_integrator/impl.hpp -------------------------------------------------------------------------------- /attic/include/gauxc/new_xc_integrator/integrator_factory.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/attic/include/gauxc/new_xc_integrator/integrator_factory.hpp -------------------------------------------------------------------------------- /attic/include/gauxc/new_xc_integrator/replicated/impl.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/attic/include/gauxc/new_xc_integrator/replicated/impl.hpp -------------------------------------------------------------------------------- /attic/include/gauxc/new_xc_integrator/replicated/incore_xc_device_integrator.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/attic/include/gauxc/new_xc_integrator/replicated/incore_xc_device_integrator.hpp -------------------------------------------------------------------------------- /attic/include/gauxc/new_xc_integrator/replicated/reference_xc_host_integrator.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/attic/include/gauxc/new_xc_integrator/replicated/reference_xc_host_integrator.hpp -------------------------------------------------------------------------------- /attic/include/gauxc/new_xc_integrator/replicated/replicated_xc_integrator_impl.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/attic/include/gauxc/new_xc_integrator/replicated/replicated_xc_integrator_impl.hpp -------------------------------------------------------------------------------- /attic/include/gauxc/new_xc_integrator/replicated/shellbatched_xc_device_integrator.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/attic/include/gauxc/new_xc_integrator/replicated/shellbatched_xc_device_integrator.hpp -------------------------------------------------------------------------------- /attic/include/gauxc/new_xc_integrator/replicated_xc_integrator.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/attic/include/gauxc/new_xc_integrator/replicated_xc_integrator.hpp -------------------------------------------------------------------------------- /attic/include/gauxc/new_xc_integrator/xc_integrator_impl.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/attic/include/gauxc/new_xc_integrator/xc_integrator_impl.hpp -------------------------------------------------------------------------------- /attic/include/gauxc/new_xc_integrator/xc_integrator_state.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/attic/include/gauxc/new_xc_integrator/xc_integrator_state.hpp -------------------------------------------------------------------------------- /attic/include/gauxc/util/forward_as_shared_ptr.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/attic/include/gauxc/util/forward_as_shared_ptr.hpp -------------------------------------------------------------------------------- /attic/include/gauxc/xc_integrator/impl.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/attic/include/gauxc/xc_integrator/impl.hpp -------------------------------------------------------------------------------- /attic/include/gauxc/xc_integrator/incore_xc_cuda_integrator.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/attic/include/gauxc/xc_integrator/incore_xc_cuda_integrator.hpp -------------------------------------------------------------------------------- /attic/include/gauxc/xc_integrator/integrator_defaults.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/attic/include/gauxc/xc_integrator/integrator_defaults.hpp -------------------------------------------------------------------------------- /attic/include/gauxc/xc_integrator/integrator_factory.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/attic/include/gauxc/xc_integrator/integrator_factory.hpp -------------------------------------------------------------------------------- /attic/include/gauxc/xc_integrator/reference_xc_host_integrator.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/attic/include/gauxc/xc_integrator/reference_xc_host_integrator.hpp -------------------------------------------------------------------------------- /attic/include/gauxc/xc_integrator/shellbatched_xc_cuda_integrator.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/attic/include/gauxc/xc_integrator/shellbatched_xc_cuda_integrator.hpp -------------------------------------------------------------------------------- /attic/include/gauxc/xc_integrator/xc_cuda_data.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/attic/include/gauxc/xc_integrator/xc_cuda_data.hpp -------------------------------------------------------------------------------- /attic/include/gauxc/xc_integrator/xc_cuda_util.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/attic/include/gauxc/xc_integrator/xc_cuda_util.hpp -------------------------------------------------------------------------------- /attic/include/gauxc/xc_integrator/xc_host_data.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/attic/include/gauxc/xc_integrator/xc_host_data.hpp -------------------------------------------------------------------------------- /attic/include/gauxc/xc_integrator/xc_host_util.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/attic/include/gauxc/xc_integrator/xc_host_util.hpp -------------------------------------------------------------------------------- /attic/include/gauxc/xc_integrator/xc_integrator_impl.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/attic/include/gauxc/xc_integrator/xc_integrator_impl.hpp -------------------------------------------------------------------------------- /attic/include/gauxc/xc_integrator/xc_integrator_state.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/attic/include/gauxc/xc_integrator/xc_integrator_state.hpp -------------------------------------------------------------------------------- /attic/src/integrator/CMakeLists.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/attic/src/integrator/CMakeLists.txt -------------------------------------------------------------------------------- /attic/src/integrator/cuda/buffer_adaptor.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/attic/src/integrator/cuda/buffer_adaptor.hpp -------------------------------------------------------------------------------- /attic/src/integrator/cuda/collocation/collocation_angular_cartesian.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/attic/src/integrator/cuda/collocation/collocation_angular_cartesian.hpp -------------------------------------------------------------------------------- /attic/src/integrator/cuda/collocation/collocation_angular_spherical_unnorm.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/attic/src/integrator/cuda/collocation/collocation_angular_spherical_unnorm.hpp -------------------------------------------------------------------------------- /attic/src/integrator/cuda/collocation/collocation_device_constants.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/attic/src/integrator/cuda/collocation/collocation_device_constants.hpp -------------------------------------------------------------------------------- /attic/src/integrator/cuda/collocation/collocation_radial.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/attic/src/integrator/cuda/collocation/collocation_radial.hpp -------------------------------------------------------------------------------- /attic/src/integrator/cuda/collocation/deprecated/gaueval_kernels_template.cu: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/attic/src/integrator/cuda/collocation/deprecated/gaueval_kernels_template.cu -------------------------------------------------------------------------------- /attic/src/integrator/cuda/collocation/deprecated/generate_bfeval.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/attic/src/integrator/cuda/collocation/deprecated/generate_bfeval.py -------------------------------------------------------------------------------- /attic/src/integrator/cuda/collocation/scripts/__init__.py: -------------------------------------------------------------------------------- 1 | -------------------------------------------------------------------------------- /attic/src/integrator/cuda/collocation/scripts/collocation_angular.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/attic/src/integrator/cuda/collocation/scripts/collocation_angular.py -------------------------------------------------------------------------------- /attic/src/integrator/cuda/collocation/scripts/generate_collocation_angular_eval.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/attic/src/integrator/cuda/collocation/scripts/generate_collocation_angular_eval.py -------------------------------------------------------------------------------- /attic/src/integrator/cuda/collocation/templates/collocation_angular_template.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/attic/src/integrator/cuda/collocation/templates/collocation_angular_template.hpp -------------------------------------------------------------------------------- /attic/src/integrator/cuda/collocation_device.cu: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/attic/src/integrator/cuda/collocation_device.cu -------------------------------------------------------------------------------- /attic/src/integrator/cuda/collocation_device.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/attic/src/integrator/cuda/collocation_device.hpp -------------------------------------------------------------------------------- /attic/src/integrator/cuda/collocation_masked_combined_kernels.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/attic/src/integrator/cuda/collocation_masked_combined_kernels.hpp -------------------------------------------------------------------------------- /attic/src/integrator/cuda/collocation_masked_kernels.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/attic/src/integrator/cuda/collocation_masked_kernels.hpp -------------------------------------------------------------------------------- /attic/src/integrator/cuda/collocation_petite_combined_kernels.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/attic/src/integrator/cuda/collocation_petite_combined_kernels.hpp -------------------------------------------------------------------------------- /attic/src/integrator/cuda/collocation_petite_kernels.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/attic/src/integrator/cuda/collocation_petite_kernels.hpp -------------------------------------------------------------------------------- /attic/src/integrator/cuda/cublas_extensions.cu: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/attic/src/integrator/cuda/cublas_extensions.cu -------------------------------------------------------------------------------- /attic/src/integrator/cuda/cublas_extensions.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/attic/src/integrator/cuda/cublas_extensions.hpp -------------------------------------------------------------------------------- /attic/src/integrator/cuda/cuda_alg_variant_control.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/attic/src/integrator/cuda/cuda_alg_variant_control.hpp -------------------------------------------------------------------------------- /attic/src/integrator/cuda/cuda_device_properties.cxx: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/attic/src/integrator/cuda/cuda_device_properties.cxx -------------------------------------------------------------------------------- /attic/src/integrator/cuda/cuda_device_properties.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/attic/src/integrator/cuda/cuda_device_properties.hpp -------------------------------------------------------------------------------- /attic/src/integrator/cuda/cuda_driver_replicated_density_incore.cxx: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/attic/src/integrator/cuda/cuda_driver_replicated_density_incore.cxx -------------------------------------------------------------------------------- /attic/src/integrator/cuda/cuda_driver_replicated_density_shellbatched.cxx: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/attic/src/integrator/cuda/cuda_driver_replicated_density_shellbatched.cxx -------------------------------------------------------------------------------- /attic/src/integrator/cuda/cuda_eval_denvars.cu: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/attic/src/integrator/cuda/cuda_eval_denvars.cu -------------------------------------------------------------------------------- /attic/src/integrator/cuda/cuda_eval_denvars.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/attic/src/integrator/cuda/cuda_eval_denvars.hpp -------------------------------------------------------------------------------- /attic/src/integrator/cuda/cuda_extensions.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/attic/src/integrator/cuda/cuda_extensions.hpp -------------------------------------------------------------------------------- /attic/src/integrator/cuda/cuda_inc_potential.cu: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/attic/src/integrator/cuda/cuda_inc_potential.cu -------------------------------------------------------------------------------- /attic/src/integrator/cuda/cuda_inc_potential.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/attic/src/integrator/cuda/cuda_inc_potential.hpp -------------------------------------------------------------------------------- /attic/src/integrator/cuda/cuda_pack_density.cu: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/attic/src/integrator/cuda/cuda_pack_density.cu -------------------------------------------------------------------------------- /attic/src/integrator/cuda/cuda_pack_density.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/attic/src/integrator/cuda/cuda_pack_density.hpp -------------------------------------------------------------------------------- /attic/src/integrator/cuda/cuda_weights.cu: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/attic/src/integrator/cuda/cuda_weights.cu -------------------------------------------------------------------------------- /attic/src/integrator/cuda/cuda_weights.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/attic/src/integrator/cuda/cuda_weights.hpp -------------------------------------------------------------------------------- /attic/src/integrator/cuda/cuda_zmat.cu: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/attic/src/integrator/cuda/cuda_zmat.cu -------------------------------------------------------------------------------- /attic/src/integrator/cuda/cuda_zmat.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/attic/src/integrator/cuda/cuda_zmat.hpp -------------------------------------------------------------------------------- /attic/src/integrator/cuda/gauxc-cuda_integrator.cmake: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/attic/src/integrator/cuda/gauxc-cuda_integrator.cmake -------------------------------------------------------------------------------- /attic/src/integrator/cuda/xc_cuda_data.cxx: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/attic/src/integrator/cuda/xc_cuda_data.cxx -------------------------------------------------------------------------------- /attic/src/integrator/host/blas.cxx: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/attic/src/integrator/host/blas.cxx -------------------------------------------------------------------------------- /attic/src/integrator/host/blas.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/attic/src/integrator/host/blas.hpp -------------------------------------------------------------------------------- /attic/src/integrator/host/gauxc-host_integrator.cmake: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/attic/src/integrator/host/gauxc-host_integrator.cmake -------------------------------------------------------------------------------- /attic/src/integrator/host/host_collocation.cxx: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/attic/src/integrator/host/host_collocation.cxx -------------------------------------------------------------------------------- /attic/src/integrator/host/host_collocation.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/attic/src/integrator/host/host_collocation.hpp -------------------------------------------------------------------------------- /attic/src/integrator/host/host_weights.cxx: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/attic/src/integrator/host/host_weights.cxx -------------------------------------------------------------------------------- /attic/src/integrator/host/host_weights.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/attic/src/integrator/host/host_weights.hpp -------------------------------------------------------------------------------- /attic/src/integrator/host/host_zmat.cxx: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/attic/src/integrator/host/host_zmat.cxx -------------------------------------------------------------------------------- /attic/src/integrator/host/host_zmat.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/attic/src/integrator/host/host_zmat.hpp -------------------------------------------------------------------------------- /attic/src/integrator/host/util.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/attic/src/integrator/host/util.hpp -------------------------------------------------------------------------------- /attic/src/integrator/host/xc_host_util.cxx: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/attic/src/integrator/host/xc_host_util.cxx -------------------------------------------------------------------------------- /attic/src/integrator/integrator_common.cxx: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/attic/src/integrator/integrator_common.cxx -------------------------------------------------------------------------------- /attic/src/integrator/integrator_common.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/attic/src/integrator/integrator_common.hpp -------------------------------------------------------------------------------- /attic/src/integrator/integrator_constants.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/attic/src/integrator/integrator_constants.hpp -------------------------------------------------------------------------------- /attic/src/load_balancer_defaults.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/attic/src/load_balancer_defaults.hpp -------------------------------------------------------------------------------- /attic/src/new_integrator/CMakeLists.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/attic/src/new_integrator/CMakeLists.txt -------------------------------------------------------------------------------- /attic/src/new_integrator/common/gauxc-common.cmake: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/attic/src/new_integrator/common/gauxc-common.cmake -------------------------------------------------------------------------------- /attic/src/new_integrator/common/integrator_common.cxx: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/attic/src/new_integrator/common/integrator_common.cxx -------------------------------------------------------------------------------- /attic/src/new_integrator/common/integrator_common.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/attic/src/new_integrator/common/integrator_common.hpp -------------------------------------------------------------------------------- /attic/src/new_integrator/common/integrator_constants.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/attic/src/new_integrator/common/integrator_constants.hpp -------------------------------------------------------------------------------- /attic/src/new_integrator/device/buffer_adaptor.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/attic/src/new_integrator/device/buffer_adaptor.hpp -------------------------------------------------------------------------------- /attic/src/new_integrator/device/cuda/collocation/collocation_angular_cartesian.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/attic/src/new_integrator/device/cuda/collocation/collocation_angular_cartesian.hpp -------------------------------------------------------------------------------- /attic/src/new_integrator/device/cuda/collocation/collocation_device_constants.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/attic/src/new_integrator/device/cuda/collocation/collocation_device_constants.hpp -------------------------------------------------------------------------------- /attic/src/new_integrator/device/cuda/collocation/collocation_radial.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/attic/src/new_integrator/device/cuda/collocation/collocation_radial.hpp -------------------------------------------------------------------------------- /attic/src/new_integrator/device/cuda/collocation/deprecated/generate_bfeval.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/attic/src/new_integrator/device/cuda/collocation/deprecated/generate_bfeval.py -------------------------------------------------------------------------------- /attic/src/new_integrator/device/cuda/collocation/scripts/__init__.py: -------------------------------------------------------------------------------- 1 | -------------------------------------------------------------------------------- /attic/src/new_integrator/device/cuda/collocation/scripts/collocation_angular.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/attic/src/new_integrator/device/cuda/collocation/scripts/collocation_angular.py -------------------------------------------------------------------------------- /attic/src/new_integrator/device/cuda/collocation_device.cu: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/attic/src/new_integrator/device/cuda/collocation_device.cu -------------------------------------------------------------------------------- /attic/src/new_integrator/device/cuda/collocation_device.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/attic/src/new_integrator/device/cuda/collocation_device.hpp -------------------------------------------------------------------------------- /attic/src/new_integrator/device/cuda/collocation_masked_combined_kernels.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/attic/src/new_integrator/device/cuda/collocation_masked_combined_kernels.hpp -------------------------------------------------------------------------------- /attic/src/new_integrator/device/cuda/collocation_masked_kernels.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/attic/src/new_integrator/device/cuda/collocation_masked_kernels.hpp -------------------------------------------------------------------------------- /attic/src/new_integrator/device/cuda/collocation_petite_combined_kernels.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/attic/src/new_integrator/device/cuda/collocation_petite_combined_kernels.hpp -------------------------------------------------------------------------------- /attic/src/new_integrator/device/cuda/collocation_petite_kernels.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/attic/src/new_integrator/device/cuda/collocation_petite_kernels.hpp -------------------------------------------------------------------------------- /attic/src/new_integrator/device/cuda/cublas_extensions.cu: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/attic/src/new_integrator/device/cuda/cublas_extensions.cu -------------------------------------------------------------------------------- /attic/src/new_integrator/device/cuda/cublas_extensions.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/attic/src/new_integrator/device/cuda/cublas_extensions.hpp -------------------------------------------------------------------------------- /attic/src/new_integrator/device/cuda/cuda_alg_variant_control.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/attic/src/new_integrator/device/cuda/cuda_alg_variant_control.hpp -------------------------------------------------------------------------------- /attic/src/new_integrator/device/cuda/cuda_device_properties.cxx: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/attic/src/new_integrator/device/cuda/cuda_device_properties.cxx -------------------------------------------------------------------------------- /attic/src/new_integrator/device/cuda/cuda_device_properties.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/attic/src/new_integrator/device/cuda/cuda_device_properties.hpp -------------------------------------------------------------------------------- /attic/src/new_integrator/device/cuda/cuda_eval_denvars.cu: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/attic/src/new_integrator/device/cuda/cuda_eval_denvars.cu -------------------------------------------------------------------------------- /attic/src/new_integrator/device/cuda/cuda_eval_denvars.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/attic/src/new_integrator/device/cuda/cuda_eval_denvars.hpp -------------------------------------------------------------------------------- /attic/src/new_integrator/device/cuda/cuda_extensions.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/attic/src/new_integrator/device/cuda/cuda_extensions.hpp -------------------------------------------------------------------------------- /attic/src/new_integrator/device/cuda/cuda_inc_potential.cu: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/attic/src/new_integrator/device/cuda/cuda_inc_potential.cu -------------------------------------------------------------------------------- /attic/src/new_integrator/device/cuda/cuda_inc_potential.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/attic/src/new_integrator/device/cuda/cuda_inc_potential.hpp -------------------------------------------------------------------------------- /attic/src/new_integrator/device/cuda/cuda_pack_density.cu: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/attic/src/new_integrator/device/cuda/cuda_pack_density.cu -------------------------------------------------------------------------------- /attic/src/new_integrator/device/cuda/cuda_pack_density.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/attic/src/new_integrator/device/cuda/cuda_pack_density.hpp -------------------------------------------------------------------------------- /attic/src/new_integrator/device/cuda/cuda_weights.cu: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/attic/src/new_integrator/device/cuda/cuda_weights.cu -------------------------------------------------------------------------------- /attic/src/new_integrator/device/cuda/cuda_weights.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/attic/src/new_integrator/device/cuda/cuda_weights.hpp -------------------------------------------------------------------------------- /attic/src/new_integrator/device/cuda/cuda_zmat.cu: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/attic/src/new_integrator/device/cuda/cuda_zmat.cu -------------------------------------------------------------------------------- /attic/src/new_integrator/device/cuda/cuda_zmat.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/attic/src/new_integrator/device/cuda/cuda_zmat.hpp -------------------------------------------------------------------------------- /attic/src/new_integrator/device/cuda/gauxc-cuda.cmake: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/attic/src/new_integrator/device/cuda/gauxc-cuda.cmake -------------------------------------------------------------------------------- /attic/src/new_integrator/device/cuda/local_work_replicated_incore_exc_vxc.cxx: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/attic/src/new_integrator/device/cuda/local_work_replicated_incore_exc_vxc.cxx -------------------------------------------------------------------------------- /attic/src/new_integrator/device/cuda/local_work_replicated_incore_exc_vxc.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/attic/src/new_integrator/device/cuda/local_work_replicated_incore_exc_vxc.hpp -------------------------------------------------------------------------------- /attic/src/new_integrator/device/cuda/xc_cuda_data.cxx: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/attic/src/new_integrator/device/cuda/xc_cuda_data.cxx -------------------------------------------------------------------------------- /attic/src/new_integrator/device/cuda/xc_cuda_data.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/attic/src/new_integrator/device/cuda/xc_cuda_data.hpp -------------------------------------------------------------------------------- /attic/src/new_integrator/device/gauxc-device.cmake: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/attic/src/new_integrator/device/gauxc-device.cmake -------------------------------------------------------------------------------- /attic/src/new_integrator/device/hip/collocation/collocation_angular_cartesian.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/attic/src/new_integrator/device/hip/collocation/collocation_angular_cartesian.hpp -------------------------------------------------------------------------------- /attic/src/new_integrator/device/hip/collocation/collocation_device_constants.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/attic/src/new_integrator/device/hip/collocation/collocation_device_constants.hpp -------------------------------------------------------------------------------- /attic/src/new_integrator/device/hip/collocation/collocation_radial.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/attic/src/new_integrator/device/hip/collocation/collocation_radial.hpp -------------------------------------------------------------------------------- /attic/src/new_integrator/device/hip/collocation_device.hip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/attic/src/new_integrator/device/hip/collocation_device.hip -------------------------------------------------------------------------------- /attic/src/new_integrator/device/hip/collocation_device.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/attic/src/new_integrator/device/hip/collocation_device.hpp -------------------------------------------------------------------------------- /attic/src/new_integrator/device/hip/collocation_masked_combined_kernels.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/attic/src/new_integrator/device/hip/collocation_masked_combined_kernels.hpp -------------------------------------------------------------------------------- /attic/src/new_integrator/device/hip/collocation_masked_kernels.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/attic/src/new_integrator/device/hip/collocation_masked_kernels.hpp -------------------------------------------------------------------------------- /attic/src/new_integrator/device/hip/collocation_petite_combined_kernels.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/attic/src/new_integrator/device/hip/collocation_petite_combined_kernels.hpp -------------------------------------------------------------------------------- /attic/src/new_integrator/device/hip/collocation_petite_kernels.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/attic/src/new_integrator/device/hip/collocation_petite_kernels.hpp -------------------------------------------------------------------------------- /attic/src/new_integrator/device/hip/gauxc-hip.cmake: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/attic/src/new_integrator/device/hip/gauxc-hip.cmake -------------------------------------------------------------------------------- /attic/src/new_integrator/device/hip/hip_alg_variant_control.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/attic/src/new_integrator/device/hip/hip_alg_variant_control.hpp -------------------------------------------------------------------------------- /attic/src/new_integrator/device/hip/hip_device_properties.cxx: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/attic/src/new_integrator/device/hip/hip_device_properties.cxx -------------------------------------------------------------------------------- /attic/src/new_integrator/device/hip/hip_device_properties.hip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/attic/src/new_integrator/device/hip/hip_device_properties.hip -------------------------------------------------------------------------------- /attic/src/new_integrator/device/hip/hip_eval_denvars.hip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/attic/src/new_integrator/device/hip/hip_eval_denvars.hip -------------------------------------------------------------------------------- /attic/src/new_integrator/device/hip/hip_eval_denvars.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/attic/src/new_integrator/device/hip/hip_eval_denvars.hpp -------------------------------------------------------------------------------- /attic/src/new_integrator/device/hip/hip_extensions.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/attic/src/new_integrator/device/hip/hip_extensions.hpp -------------------------------------------------------------------------------- /attic/src/new_integrator/device/hip/hip_inc_potential.hip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/attic/src/new_integrator/device/hip/hip_inc_potential.hip -------------------------------------------------------------------------------- /attic/src/new_integrator/device/hip/hip_inc_potential.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/attic/src/new_integrator/device/hip/hip_inc_potential.hpp -------------------------------------------------------------------------------- /attic/src/new_integrator/device/hip/hip_pack_density.hip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/attic/src/new_integrator/device/hip/hip_pack_density.hip -------------------------------------------------------------------------------- /attic/src/new_integrator/device/hip/hip_pack_density.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/attic/src/new_integrator/device/hip/hip_pack_density.hpp -------------------------------------------------------------------------------- /attic/src/new_integrator/device/hip/hip_weights.hip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/attic/src/new_integrator/device/hip/hip_weights.hip -------------------------------------------------------------------------------- /attic/src/new_integrator/device/hip/hip_weights.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/attic/src/new_integrator/device/hip/hip_weights.hpp -------------------------------------------------------------------------------- /attic/src/new_integrator/device/hip/hip_zmat.hip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/attic/src/new_integrator/device/hip/hip_zmat.hip -------------------------------------------------------------------------------- /attic/src/new_integrator/device/hip/hip_zmat.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/attic/src/new_integrator/device/hip/hip_zmat.hpp -------------------------------------------------------------------------------- /attic/src/new_integrator/device/hip/hipblas_extensions.hip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/attic/src/new_integrator/device/hip/hipblas_extensions.hip -------------------------------------------------------------------------------- /attic/src/new_integrator/device/hip/hipblas_extensions.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/attic/src/new_integrator/device/hip/hipblas_extensions.hpp -------------------------------------------------------------------------------- /attic/src/new_integrator/device/hip/hipify-integrator.sh: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/attic/src/new_integrator/device/hip/hipify-integrator.sh -------------------------------------------------------------------------------- /attic/src/new_integrator/device/hip/local_work_replicated_incore_exc_vxc.cxx: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/attic/src/new_integrator/device/hip/local_work_replicated_incore_exc_vxc.cxx -------------------------------------------------------------------------------- /attic/src/new_integrator/device/hip/local_work_replicated_incore_exc_vxc.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/attic/src/new_integrator/device/hip/local_work_replicated_incore_exc_vxc.hpp -------------------------------------------------------------------------------- /attic/src/new_integrator/device/hip/xc_hip_data.cxx: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/attic/src/new_integrator/device/hip/xc_hip_data.cxx -------------------------------------------------------------------------------- /attic/src/new_integrator/device/incore_xc_device_exc_vxc.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/attic/src/new_integrator/device/incore_xc_device_exc_vxc.hpp -------------------------------------------------------------------------------- /attic/src/new_integrator/device/incore_xc_device_integrator.cxx: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/attic/src/new_integrator/device/incore_xc_device_integrator.cxx -------------------------------------------------------------------------------- /attic/src/new_integrator/device/local_work_replicated_incore_exc_vxc.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/attic/src/new_integrator/device/local_work_replicated_incore_exc_vxc.hpp -------------------------------------------------------------------------------- /attic/src/new_integrator/device/local_work_replicated_shellbatched_exc_vxc.cxx: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/attic/src/new_integrator/device/local_work_replicated_shellbatched_exc_vxc.cxx -------------------------------------------------------------------------------- /attic/src/new_integrator/device/local_work_replicated_shellbatched_exc_vxc.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/attic/src/new_integrator/device/local_work_replicated_shellbatched_exc_vxc.hpp -------------------------------------------------------------------------------- /attic/src/new_integrator/device/shellbatched_xc_device_exc_vxc.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/attic/src/new_integrator/device/shellbatched_xc_device_exc_vxc.hpp -------------------------------------------------------------------------------- /attic/src/new_integrator/device/shellbatched_xc_device_integrator.cxx: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/attic/src/new_integrator/device/shellbatched_xc_device_integrator.cxx -------------------------------------------------------------------------------- /attic/src/new_integrator/device/xc_device_data.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/attic/src/new_integrator/device/xc_device_data.hpp -------------------------------------------------------------------------------- /attic/src/new_integrator/host/blas.cxx: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/attic/src/new_integrator/host/blas.cxx -------------------------------------------------------------------------------- /attic/src/new_integrator/host/blas.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/attic/src/new_integrator/host/blas.hpp -------------------------------------------------------------------------------- /attic/src/new_integrator/host/gauxc-host.cmake: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/attic/src/new_integrator/host/gauxc-host.cmake -------------------------------------------------------------------------------- /attic/src/new_integrator/host/host_collocation.cxx: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/attic/src/new_integrator/host/host_collocation.cxx -------------------------------------------------------------------------------- /attic/src/new_integrator/host/host_collocation.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/attic/src/new_integrator/host/host_collocation.hpp -------------------------------------------------------------------------------- /attic/src/new_integrator/host/host_exc_vxc_zmat.cxx: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/attic/src/new_integrator/host/host_exc_vxc_zmat.cxx -------------------------------------------------------------------------------- /attic/src/new_integrator/host/host_exc_vxc_zmat.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/attic/src/new_integrator/host/host_exc_vxc_zmat.hpp -------------------------------------------------------------------------------- /attic/src/new_integrator/host/host_weights.cxx: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/attic/src/new_integrator/host/host_weights.cxx -------------------------------------------------------------------------------- /attic/src/new_integrator/host/host_weights.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/attic/src/new_integrator/host/host_weights.hpp -------------------------------------------------------------------------------- /attic/src/new_integrator/host/local_work_replicated_exc_vxc.cxx: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/attic/src/new_integrator/host/local_work_replicated_exc_vxc.cxx -------------------------------------------------------------------------------- /attic/src/new_integrator/host/local_work_replicated_exc_vxc.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/attic/src/new_integrator/host/local_work_replicated_exc_vxc.hpp -------------------------------------------------------------------------------- /attic/src/new_integrator/host/reference_xc_host_exc_vxc.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/attic/src/new_integrator/host/reference_xc_host_exc_vxc.hpp -------------------------------------------------------------------------------- /attic/src/new_integrator/host/reference_xc_host_integrator.cxx: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/attic/src/new_integrator/host/reference_xc_host_integrator.cxx -------------------------------------------------------------------------------- /attic/src/new_integrator/host/util.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/attic/src/new_integrator/host/util.hpp -------------------------------------------------------------------------------- /attic/src/new_integrator/host/xc_host_data.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/attic/src/new_integrator/host/xc_host_data.hpp -------------------------------------------------------------------------------- /attic/src/new_integrator/replicated/gauxc-replicated.cmake: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/attic/src/new_integrator/replicated/gauxc-replicated.cmake -------------------------------------------------------------------------------- /attic/src/new_integrator/replicated_xc_integrator_impl.cxx: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/attic/src/new_integrator/replicated_xc_integrator_impl.cxx -------------------------------------------------------------------------------- /attic/tests/collocation_cuda.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/attic/tests/collocation_cuda.hpp -------------------------------------------------------------------------------- /cmake/gauxc-config.cmake.in: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/cmake/gauxc-config.cmake.in -------------------------------------------------------------------------------- /cmake/gauxc-cub.cmake: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/cmake/gauxc-cub.cmake -------------------------------------------------------------------------------- /cmake/gauxc-cutlass.cmake: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/cmake/gauxc-cutlass.cmake -------------------------------------------------------------------------------- /cmake/gauxc-dep-versions.cmake: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/cmake/gauxc-dep-versions.cmake -------------------------------------------------------------------------------- /cmake/gauxc-eigen3.cmake: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/cmake/gauxc-eigen3.cmake -------------------------------------------------------------------------------- /cmake/gauxc-exchcxx.cmake: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/cmake/gauxc-exchcxx.cmake -------------------------------------------------------------------------------- /cmake/gauxc-gau2grid.cmake: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/cmake/gauxc-gau2grid.cmake -------------------------------------------------------------------------------- /cmake/gauxc-integratorxx.cmake: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/cmake/gauxc-integratorxx.cmake -------------------------------------------------------------------------------- /cmake/gauxc-linalg-modules.cmake: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/cmake/gauxc-linalg-modules.cmake -------------------------------------------------------------------------------- /cmake/modules/FindMAGMA.cmake: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/cmake/modules/FindMAGMA.cmake -------------------------------------------------------------------------------- /cmake/modules/FindNCCL.cmake: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/cmake/modules/FindNCCL.cmake -------------------------------------------------------------------------------- /external/gau2grid/CMakeLists.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/external/gau2grid/CMakeLists.txt -------------------------------------------------------------------------------- /external/gau2grid/LICENSE: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/external/gau2grid/LICENSE -------------------------------------------------------------------------------- /external/gau2grid/README.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/external/gau2grid/README.txt -------------------------------------------------------------------------------- /external/gau2grid/generated_source/gau2grid/gau2grid.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/external/gau2grid/generated_source/gau2grid/gau2grid.h -------------------------------------------------------------------------------- /external/gau2grid/generated_source/gau2grid/gau2grid_pragma.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/external/gau2grid/generated_source/gau2grid/gau2grid_pragma.h -------------------------------------------------------------------------------- /external/gau2grid/generated_source/gau2grid/gau2grid_utility.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/external/gau2grid/generated_source/gau2grid/gau2grid_utility.h -------------------------------------------------------------------------------- /external/gau2grid/generated_source/gau2grid_deriv1.c: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/external/gau2grid/generated_source/gau2grid_deriv1.c -------------------------------------------------------------------------------- /external/gau2grid/generated_source/gau2grid_deriv2.c: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/external/gau2grid/generated_source/gau2grid_deriv2.c -------------------------------------------------------------------------------- /external/gau2grid/generated_source/gau2grid_deriv3.c: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/external/gau2grid/generated_source/gau2grid_deriv3.c -------------------------------------------------------------------------------- /external/gau2grid/generated_source/gau2grid_helper.c: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/external/gau2grid/generated_source/gau2grid_helper.c -------------------------------------------------------------------------------- /external/gau2grid/generated_source/gau2grid_orbital.c: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/external/gau2grid/generated_source/gau2grid_orbital.c -------------------------------------------------------------------------------- /external/gau2grid/generated_source/gau2grid_phi.c: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/external/gau2grid/generated_source/gau2grid_phi.c -------------------------------------------------------------------------------- /external/gau2grid/generated_source/gau2grid_transform.c: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/external/gau2grid/generated_source/gau2grid_transform.c -------------------------------------------------------------------------------- /external/gau2grid/src/.clang-format: -------------------------------------------------------------------------------- 1 | Language: Cpp 2 | BasedOnStyle: Google 3 | IndentWidth: 4 4 | ColumnLimit: 120 5 | SortIncludes: false 6 | -------------------------------------------------------------------------------- /external/gau2grid/src/.codecov.yml: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/external/gau2grid/src/.codecov.yml -------------------------------------------------------------------------------- /external/gau2grid/src/.gitignore: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/external/gau2grid/src/.gitignore -------------------------------------------------------------------------------- /external/gau2grid/src/.lgtm.yml: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/external/gau2grid/src/.lgtm.yml -------------------------------------------------------------------------------- /external/gau2grid/src/.travis.yml: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/external/gau2grid/src/.travis.yml -------------------------------------------------------------------------------- /external/gau2grid/src/CMakeLists.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/external/gau2grid/src/CMakeLists.txt -------------------------------------------------------------------------------- /external/gau2grid/src/LICENSE: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/external/gau2grid/src/LICENSE -------------------------------------------------------------------------------- /external/gau2grid/src/MANIFEST.in: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/external/gau2grid/src/MANIFEST.in -------------------------------------------------------------------------------- /external/gau2grid/src/README.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/external/gau2grid/src/README.md -------------------------------------------------------------------------------- /external/gau2grid/src/appveyor.yml: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/external/gau2grid/src/appveyor.yml -------------------------------------------------------------------------------- /external/gau2grid/src/cmake/FindPythonLibsNew.cmake: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/external/gau2grid/src/cmake/FindPythonLibsNew.cmake -------------------------------------------------------------------------------- /external/gau2grid/src/cmake/FindStandardMathLibraryC.cmake: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/external/gau2grid/src/cmake/FindStandardMathLibraryC.cmake -------------------------------------------------------------------------------- /external/gau2grid/src/cmake/autocmake_safeguards.cmake: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/external/gau2grid/src/cmake/autocmake_safeguards.cmake -------------------------------------------------------------------------------- /external/gau2grid/src/cmake/custom_color_messages.cmake: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/external/gau2grid/src/cmake/custom_color_messages.cmake -------------------------------------------------------------------------------- /external/gau2grid/src/cmake/custom_static_library.cmake: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/external/gau2grid/src/cmake/custom_static_library.cmake -------------------------------------------------------------------------------- /external/gau2grid/src/cmake/gau2gridConfig.cmake.in: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/external/gau2grid/src/cmake/gau2gridConfig.cmake.in -------------------------------------------------------------------------------- /external/gau2grid/src/cmake/psi4OptionsTools.cmake: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/external/gau2grid/src/cmake/psi4OptionsTools.cmake -------------------------------------------------------------------------------- /external/gau2grid/src/devtools/README.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/external/gau2grid/src/devtools/README.md -------------------------------------------------------------------------------- /external/gau2grid/src/devtools/conda-envs/base.yaml: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/external/gau2grid/src/devtools/conda-envs/base.yaml -------------------------------------------------------------------------------- /external/gau2grid/src/devtools/scripts/conda_env.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/external/gau2grid/src/devtools/scripts/conda_env.py -------------------------------------------------------------------------------- /external/gau2grid/src/docs/Makefile: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/external/gau2grid/src/docs/Makefile -------------------------------------------------------------------------------- /external/gau2grid/src/docs/requirements.yml: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/external/gau2grid/src/docs/requirements.yml -------------------------------------------------------------------------------- /external/gau2grid/src/docs/source/c_api.rst: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/external/gau2grid/src/docs/source/c_api.rst -------------------------------------------------------------------------------- /external/gau2grid/src/docs/source/c_example.rst: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/external/gau2grid/src/docs/source/c_example.rst -------------------------------------------------------------------------------- /external/gau2grid/src/docs/source/c_install.rst: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/external/gau2grid/src/docs/source/c_install.rst -------------------------------------------------------------------------------- /external/gau2grid/src/docs/source/conf.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/external/gau2grid/src/docs/source/conf.py -------------------------------------------------------------------------------- /external/gau2grid/src/docs/source/index.rst: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/external/gau2grid/src/docs/source/index.rst -------------------------------------------------------------------------------- /external/gau2grid/src/docs/source/order.rst: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/external/gau2grid/src/docs/source/order.rst -------------------------------------------------------------------------------- /external/gau2grid/src/docs/source/py_api.rst: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/external/gau2grid/src/docs/source/py_api.rst -------------------------------------------------------------------------------- /external/gau2grid/src/docs/source/py_example.rst: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/external/gau2grid/src/docs/source/py_example.rst -------------------------------------------------------------------------------- /external/gau2grid/src/docs/source/py_install.rst: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/external/gau2grid/src/docs/source/py_install.rst -------------------------------------------------------------------------------- /external/gau2grid/src/gau2grid/RSH.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/external/gau2grid/src/gau2grid/RSH.py -------------------------------------------------------------------------------- /external/gau2grid/src/gau2grid/__init__.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/external/gau2grid/src/gau2grid/__init__.py -------------------------------------------------------------------------------- /external/gau2grid/src/gau2grid/_version.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/external/gau2grid/src/gau2grid/_version.py -------------------------------------------------------------------------------- /external/gau2grid/src/gau2grid/c_generator.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/external/gau2grid/src/gau2grid/c_generator.py -------------------------------------------------------------------------------- /external/gau2grid/src/gau2grid/c_pragma.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/external/gau2grid/src/gau2grid/c_pragma.py -------------------------------------------------------------------------------- /external/gau2grid/src/gau2grid/c_util_generator.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/external/gau2grid/src/gau2grid/c_util_generator.py -------------------------------------------------------------------------------- /external/gau2grid/src/gau2grid/c_wrapper.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/external/gau2grid/src/gau2grid/c_wrapper.py -------------------------------------------------------------------------------- /external/gau2grid/src/gau2grid/codegen.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/external/gau2grid/src/gau2grid/codegen.py -------------------------------------------------------------------------------- /external/gau2grid/src/gau2grid/docs_generator.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/external/gau2grid/src/gau2grid/docs_generator.py -------------------------------------------------------------------------------- /external/gau2grid/src/gau2grid/extras.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/external/gau2grid/src/gau2grid/extras.py -------------------------------------------------------------------------------- /external/gau2grid/src/gau2grid/order.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/external/gau2grid/src/gau2grid/order.py -------------------------------------------------------------------------------- /external/gau2grid/src/gau2grid/python_reference.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/external/gau2grid/src/gau2grid/python_reference.py -------------------------------------------------------------------------------- /external/gau2grid/src/gau2grid/tests/__init__.py: -------------------------------------------------------------------------------- 1 | -------------------------------------------------------------------------------- /external/gau2grid/src/gau2grid/tests/ref_basis.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/external/gau2grid/src/gau2grid/tests/ref_basis.py -------------------------------------------------------------------------------- /external/gau2grid/src/gau2grid/tests/test_c_code.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/external/gau2grid/src/gau2grid/tests/test_c_code.py -------------------------------------------------------------------------------- /external/gau2grid/src/gau2grid/tests/test_c_generator.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/external/gau2grid/src/gau2grid/tests/test_c_generator.py -------------------------------------------------------------------------------- /external/gau2grid/src/gau2grid/tests/test_helper.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/external/gau2grid/src/gau2grid/tests/test_helper.py -------------------------------------------------------------------------------- /external/gau2grid/src/gau2grid/tests/test_order.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/external/gau2grid/src/gau2grid/tests/test_order.py -------------------------------------------------------------------------------- /external/gau2grid/src/gau2grid/tests/test_rsh.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/external/gau2grid/src/gau2grid/tests/test_rsh.py -------------------------------------------------------------------------------- /external/gau2grid/src/gau2grid/utility.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/external/gau2grid/src/gau2grid/utility.py -------------------------------------------------------------------------------- /external/gau2grid/src/make_source.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/external/gau2grid/src/make_source.py -------------------------------------------------------------------------------- /external/gau2grid/src/readthedocs.yml: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/external/gau2grid/src/readthedocs.yml -------------------------------------------------------------------------------- /external/gau2grid/src/scripts/make_release_sources.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/external/gau2grid/src/scripts/make_release_sources.py -------------------------------------------------------------------------------- /external/gau2grid/src/scripts/rsh_coef_gen.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/external/gau2grid/src/scripts/rsh_coef_gen.py -------------------------------------------------------------------------------- /external/gau2grid/src/scripts/time_compare.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/external/gau2grid/src/scripts/time_compare.py -------------------------------------------------------------------------------- /external/gau2grid/src/setup.cfg: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/external/gau2grid/src/setup.cfg -------------------------------------------------------------------------------- /external/gau2grid/src/setup.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/external/gau2grid/src/setup.py -------------------------------------------------------------------------------- /external/gau2grid/src/versioneer.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/external/gau2grid/src/versioneer.py -------------------------------------------------------------------------------- /include/gauxc/atom.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/include/gauxc/atom.hpp -------------------------------------------------------------------------------- /include/gauxc/basisset.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/include/gauxc/basisset.hpp -------------------------------------------------------------------------------- /include/gauxc/basisset_map.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/include/gauxc/basisset_map.hpp -------------------------------------------------------------------------------- /include/gauxc/enums.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/include/gauxc/enums.hpp -------------------------------------------------------------------------------- /include/gauxc/exceptions.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/include/gauxc/exceptions.hpp -------------------------------------------------------------------------------- /include/gauxc/external/hdf5.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/include/gauxc/external/hdf5.hpp -------------------------------------------------------------------------------- /include/gauxc/gauxc_config.hpp.in: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/include/gauxc/gauxc_config.hpp.in -------------------------------------------------------------------------------- /include/gauxc/grid.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/include/gauxc/grid.hpp -------------------------------------------------------------------------------- /include/gauxc/grid_factory.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/include/gauxc/grid_factory.hpp -------------------------------------------------------------------------------- /include/gauxc/load_balancer.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/include/gauxc/load_balancer.hpp -------------------------------------------------------------------------------- /include/gauxc/molecular_weights.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/include/gauxc/molecular_weights.hpp -------------------------------------------------------------------------------- /include/gauxc/molecule.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/include/gauxc/molecule.hpp -------------------------------------------------------------------------------- /include/gauxc/molgrid.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/include/gauxc/molgrid.hpp -------------------------------------------------------------------------------- /include/gauxc/molgrid/defaults.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/include/gauxc/molgrid/defaults.hpp -------------------------------------------------------------------------------- /include/gauxc/molmeta.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/include/gauxc/molmeta.hpp -------------------------------------------------------------------------------- /include/gauxc/named_type.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/include/gauxc/named_type.hpp -------------------------------------------------------------------------------- /include/gauxc/reduction_driver.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/include/gauxc/reduction_driver.hpp -------------------------------------------------------------------------------- /include/gauxc/runtime_environment.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/include/gauxc/runtime_environment.hpp -------------------------------------------------------------------------------- /include/gauxc/runtime_environment/decl.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/include/gauxc/runtime_environment/decl.hpp -------------------------------------------------------------------------------- /include/gauxc/runtime_environment/fwd.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/include/gauxc/runtime_environment/fwd.hpp -------------------------------------------------------------------------------- /include/gauxc/shell.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/include/gauxc/shell.hpp -------------------------------------------------------------------------------- /include/gauxc/shell_pair.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/include/gauxc/shell_pair.hpp -------------------------------------------------------------------------------- /include/gauxc/types.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/include/gauxc/types.hpp -------------------------------------------------------------------------------- /include/gauxc/util/constexpr_math.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/include/gauxc/util/constexpr_math.hpp -------------------------------------------------------------------------------- /include/gauxc/util/contiguous_container_data.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/include/gauxc/util/contiguous_container_data.hpp -------------------------------------------------------------------------------- /include/gauxc/util/div_ceil.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/include/gauxc/util/div_ceil.hpp -------------------------------------------------------------------------------- /include/gauxc/util/environment.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/include/gauxc/util/environment.hpp -------------------------------------------------------------------------------- /include/gauxc/util/gau_rad_eval.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/include/gauxc/util/gau_rad_eval.hpp -------------------------------------------------------------------------------- /include/gauxc/util/geometry.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/include/gauxc/util/geometry.hpp -------------------------------------------------------------------------------- /include/gauxc/util/misc.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/include/gauxc/util/misc.hpp -------------------------------------------------------------------------------- /include/gauxc/util/mpi.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/include/gauxc/util/mpi.hpp -------------------------------------------------------------------------------- /include/gauxc/util/real_solid_harmonics.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/include/gauxc/util/real_solid_harmonics.hpp -------------------------------------------------------------------------------- /include/gauxc/util/timer.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/include/gauxc/util/timer.hpp -------------------------------------------------------------------------------- /include/gauxc/util/unused.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/include/gauxc/util/unused.hpp -------------------------------------------------------------------------------- /include/gauxc/xc_integrator.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/include/gauxc/xc_integrator.hpp -------------------------------------------------------------------------------- /include/gauxc/xc_integrator/impl.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/include/gauxc/xc_integrator/impl.hpp -------------------------------------------------------------------------------- /include/gauxc/xc_integrator/integrator_factory.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/include/gauxc/xc_integrator/integrator_factory.hpp -------------------------------------------------------------------------------- /include/gauxc/xc_integrator/local_work_driver.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/include/gauxc/xc_integrator/local_work_driver.hpp -------------------------------------------------------------------------------- /include/gauxc/xc_integrator/replicated/impl.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/include/gauxc/xc_integrator/replicated/impl.hpp -------------------------------------------------------------------------------- /include/gauxc/xc_integrator/replicated/replicated_xc_device_integrator.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/include/gauxc/xc_integrator/replicated/replicated_xc_device_integrator.hpp -------------------------------------------------------------------------------- /include/gauxc/xc_integrator/replicated/replicated_xc_host_integrator.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/include/gauxc/xc_integrator/replicated/replicated_xc_host_integrator.hpp -------------------------------------------------------------------------------- /include/gauxc/xc_integrator/replicated/replicated_xc_integrator_factory.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/include/gauxc/xc_integrator/replicated/replicated_xc_integrator_factory.hpp -------------------------------------------------------------------------------- /include/gauxc/xc_integrator/replicated/replicated_xc_integrator_impl.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/include/gauxc/xc_integrator/replicated/replicated_xc_integrator_impl.hpp -------------------------------------------------------------------------------- /include/gauxc/xc_integrator/replicated_xc_integrator.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/include/gauxc/xc_integrator/replicated_xc_integrator.hpp -------------------------------------------------------------------------------- /include/gauxc/xc_integrator/xc_integrator_impl.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/include/gauxc/xc_integrator/xc_integrator_impl.hpp -------------------------------------------------------------------------------- /include/gauxc/xc_integrator_settings.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/include/gauxc/xc_integrator_settings.hpp -------------------------------------------------------------------------------- /include/gauxc/xc_task.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/include/gauxc/xc_task.hpp -------------------------------------------------------------------------------- /src/CMakeLists.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/CMakeLists.txt -------------------------------------------------------------------------------- /src/atomic_radii.cxx: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/atomic_radii.cxx -------------------------------------------------------------------------------- /src/exceptions/cublas_exception.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/exceptions/cublas_exception.hpp -------------------------------------------------------------------------------- /src/exceptions/cuda_exception.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/exceptions/cuda_exception.hpp -------------------------------------------------------------------------------- /src/exceptions/cutlass_exception.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/exceptions/cutlass_exception.hpp -------------------------------------------------------------------------------- /src/exceptions/hip_exception.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/exceptions/hip_exception.hpp -------------------------------------------------------------------------------- /src/exceptions/hipblas_exception.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/exceptions/hipblas_exception.hpp -------------------------------------------------------------------------------- /src/exceptions/magma_exception.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/exceptions/magma_exception.hpp -------------------------------------------------------------------------------- /src/external/CMakeLists.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/external/CMakeLists.txt -------------------------------------------------------------------------------- /src/external/hdf5_read.cxx: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/external/hdf5_read.cxx -------------------------------------------------------------------------------- /src/external/hdf5_util.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/external/hdf5_util.hpp -------------------------------------------------------------------------------- /src/external/hdf5_write.cxx: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/external/hdf5_write.cxx -------------------------------------------------------------------------------- /src/grid.cxx: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/grid.cxx -------------------------------------------------------------------------------- /src/grid_factory.cxx: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/grid_factory.cxx -------------------------------------------------------------------------------- /src/grid_impl.cxx: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/grid_impl.cxx -------------------------------------------------------------------------------- /src/grid_impl.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/grid_impl.hpp -------------------------------------------------------------------------------- /src/load_balancer/CMakeLists.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/load_balancer/CMakeLists.txt -------------------------------------------------------------------------------- /src/load_balancer/device/CMakeLists.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/load_balancer/device/CMakeLists.txt -------------------------------------------------------------------------------- /src/load_balancer/device/cuda/CMakeLists.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/load_balancer/device/cuda/CMakeLists.txt -------------------------------------------------------------------------------- /src/load_balancer/device/cuda/cuda_collision_detection.cu: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/load_balancer/device/cuda/cuda_collision_detection.cu -------------------------------------------------------------------------------- /src/load_balancer/device/cuda/cuda_collision_detection.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/load_balancer/device/cuda/cuda_collision_detection.hpp -------------------------------------------------------------------------------- /src/load_balancer/device/cuda/replicated_cuda_load_balancer.cxx: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/load_balancer/device/cuda/replicated_cuda_load_balancer.cxx -------------------------------------------------------------------------------- /src/load_balancer/device/cuda/replicated_cuda_load_balancer.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/load_balancer/device/cuda/replicated_cuda_load_balancer.hpp -------------------------------------------------------------------------------- /src/load_balancer/device/hip/CMakeLists.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/load_balancer/device/hip/CMakeLists.txt -------------------------------------------------------------------------------- /src/load_balancer/device/hip/hip_collision_detection.hip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/load_balancer/device/hip/hip_collision_detection.hip -------------------------------------------------------------------------------- /src/load_balancer/device/hip/hip_collision_detection.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/load_balancer/device/hip/hip_collision_detection.hpp -------------------------------------------------------------------------------- /src/load_balancer/device/hip/replicated_hip_load_balancer.cxx: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/load_balancer/device/hip/replicated_hip_load_balancer.cxx -------------------------------------------------------------------------------- /src/load_balancer/device/hip/replicated_hip_load_balancer.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/load_balancer/device/hip/replicated_hip_load_balancer.hpp -------------------------------------------------------------------------------- /src/load_balancer/device/load_balancer_device_factory.cxx: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/load_balancer/device/load_balancer_device_factory.cxx -------------------------------------------------------------------------------- /src/load_balancer/device/load_balancer_device_factory.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/load_balancer/device/load_balancer_device_factory.hpp -------------------------------------------------------------------------------- /src/load_balancer/host/fillin_replicated_load_balancer.cxx: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/load_balancer/host/fillin_replicated_load_balancer.cxx -------------------------------------------------------------------------------- /src/load_balancer/host/fillin_replicated_load_balancer.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/load_balancer/host/fillin_replicated_load_balancer.hpp -------------------------------------------------------------------------------- /src/load_balancer/host/load_balancer_host_factory.cxx: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/load_balancer/host/load_balancer_host_factory.cxx -------------------------------------------------------------------------------- /src/load_balancer/host/load_balancer_host_factory.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/load_balancer/host/load_balancer_host_factory.hpp -------------------------------------------------------------------------------- /src/load_balancer/host/petite_replicated_load_balancer.cxx: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/load_balancer/host/petite_replicated_load_balancer.cxx -------------------------------------------------------------------------------- /src/load_balancer/host/petite_replicated_load_balancer.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/load_balancer/host/petite_replicated_load_balancer.hpp -------------------------------------------------------------------------------- /src/load_balancer/host/replicated_host_load_balancer.cxx: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/load_balancer/host/replicated_host_load_balancer.cxx -------------------------------------------------------------------------------- /src/load_balancer/host/replicated_host_load_balancer.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/load_balancer/host/replicated_host_load_balancer.hpp -------------------------------------------------------------------------------- /src/load_balancer/load_balancer.cxx: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/load_balancer/load_balancer.cxx -------------------------------------------------------------------------------- /src/load_balancer/load_balancer_factory.cxx: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/load_balancer/load_balancer_factory.cxx -------------------------------------------------------------------------------- /src/load_balancer/load_balancer_impl.cxx: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/load_balancer/load_balancer_impl.cxx -------------------------------------------------------------------------------- /src/load_balancer/load_balancer_impl.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/load_balancer/load_balancer_impl.hpp -------------------------------------------------------------------------------- /src/load_balancer/rebalance.cxx: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/load_balancer/rebalance.cxx -------------------------------------------------------------------------------- /src/molecular_weights/CMakeLists.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/molecular_weights/CMakeLists.txt -------------------------------------------------------------------------------- /src/molecular_weights/device/CMakeLists.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/molecular_weights/device/CMakeLists.txt -------------------------------------------------------------------------------- /src/molecular_weights/device/device_molecular_weights.cxx: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/molecular_weights/device/device_molecular_weights.cxx -------------------------------------------------------------------------------- /src/molecular_weights/device/device_molecular_weights.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/molecular_weights/device/device_molecular_weights.hpp -------------------------------------------------------------------------------- /src/molecular_weights/host/CMakeLists.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/molecular_weights/host/CMakeLists.txt -------------------------------------------------------------------------------- /src/molecular_weights/host/host_molecular_weights.cxx: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/molecular_weights/host/host_molecular_weights.cxx -------------------------------------------------------------------------------- /src/molecular_weights/host/host_molecular_weights.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/molecular_weights/host/host_molecular_weights.hpp -------------------------------------------------------------------------------- /src/molecular_weights/molecular_weights.cxx: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/molecular_weights/molecular_weights.cxx -------------------------------------------------------------------------------- /src/molecular_weights/molecular_weights_impl.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/molecular_weights/molecular_weights_impl.hpp -------------------------------------------------------------------------------- /src/molgrid.cxx: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/molgrid.cxx -------------------------------------------------------------------------------- /src/molgrid_defaults.cxx: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/molgrid_defaults.cxx -------------------------------------------------------------------------------- /src/molgrid_impl.cxx: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/molgrid_impl.cxx -------------------------------------------------------------------------------- /src/molgrid_impl.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/molgrid_impl.hpp -------------------------------------------------------------------------------- /src/molmeta.cxx: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/molmeta.cxx -------------------------------------------------------------------------------- /src/reduction_driver/CMakeLists.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/reduction_driver/CMakeLists.txt -------------------------------------------------------------------------------- /src/reduction_driver/device/CMakeLists.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/reduction_driver/device/CMakeLists.txt -------------------------------------------------------------------------------- /src/reduction_driver/device/device_reduction_driver.cxx: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/reduction_driver/device/device_reduction_driver.cxx -------------------------------------------------------------------------------- /src/reduction_driver/device/device_reduction_driver.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/reduction_driver/device/device_reduction_driver.hpp -------------------------------------------------------------------------------- /src/reduction_driver/device/nccl_reduction_driver.cxx: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/reduction_driver/device/nccl_reduction_driver.cxx -------------------------------------------------------------------------------- /src/reduction_driver/device/nccl_reduction_driver.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/reduction_driver/device/nccl_reduction_driver.hpp -------------------------------------------------------------------------------- /src/reduction_driver/host/CMakeLists.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/reduction_driver/host/CMakeLists.txt -------------------------------------------------------------------------------- /src/reduction_driver/host/basic_mpi_reduction_driver.cxx: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/reduction_driver/host/basic_mpi_reduction_driver.cxx -------------------------------------------------------------------------------- /src/reduction_driver/host/basic_mpi_reduction_driver.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/reduction_driver/host/basic_mpi_reduction_driver.hpp -------------------------------------------------------------------------------- /src/reduction_driver/host/host_reduction_driver.cxx: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/reduction_driver/host/host_reduction_driver.cxx -------------------------------------------------------------------------------- /src/reduction_driver/host/host_reduction_driver.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/reduction_driver/host/host_reduction_driver.hpp -------------------------------------------------------------------------------- /src/reduction_driver/reduction_driver.cxx: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/reduction_driver/reduction_driver.cxx -------------------------------------------------------------------------------- /src/reduction_driver/reduction_driver_factory.cxx: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/reduction_driver/reduction_driver_factory.cxx -------------------------------------------------------------------------------- /src/reduction_driver/reduction_driver_impl.cxx: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/reduction_driver/reduction_driver_impl.cxx -------------------------------------------------------------------------------- /src/reduction_driver/reduction_driver_impl.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/reduction_driver/reduction_driver_impl.hpp -------------------------------------------------------------------------------- /src/runtime_environment/CMakeLists.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/runtime_environment/CMakeLists.txt -------------------------------------------------------------------------------- /src/runtime_environment/device/CMakeLists.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/runtime_environment/device/CMakeLists.txt -------------------------------------------------------------------------------- /src/runtime_environment/device/cuda/CMakeLists.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/runtime_environment/device/cuda/CMakeLists.txt -------------------------------------------------------------------------------- /src/runtime_environment/device/cuda/cuda_backend.cxx: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/runtime_environment/device/cuda/cuda_backend.cxx -------------------------------------------------------------------------------- /src/runtime_environment/device/cuda/cuda_backend.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/runtime_environment/device/cuda/cuda_backend.hpp -------------------------------------------------------------------------------- /src/runtime_environment/device/device_backend.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/runtime_environment/device/device_backend.hpp -------------------------------------------------------------------------------- /src/runtime_environment/device/device_blas_handle.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/runtime_environment/device/device_blas_handle.hpp -------------------------------------------------------------------------------- /src/runtime_environment/device/device_queue.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/runtime_environment/device/device_queue.hpp -------------------------------------------------------------------------------- /src/runtime_environment/device/device_runtime_environment.cxx: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/runtime_environment/device/device_runtime_environment.cxx -------------------------------------------------------------------------------- /src/runtime_environment/device/device_runtime_environment_impl.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/runtime_environment/device/device_runtime_environment_impl.hpp -------------------------------------------------------------------------------- /src/runtime_environment/device/hip/CMakeLists.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/runtime_environment/device/hip/CMakeLists.txt -------------------------------------------------------------------------------- /src/runtime_environment/device/hip/hip_backend.cxx: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/runtime_environment/device/hip/hip_backend.cxx -------------------------------------------------------------------------------- /src/runtime_environment/device/hip/hip_backend.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/runtime_environment/device/hip/hip_backend.hpp -------------------------------------------------------------------------------- /src/runtime_environment/device_specific/cublas_util.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/runtime_environment/device_specific/cublas_util.hpp -------------------------------------------------------------------------------- /src/runtime_environment/device_specific/cuda_device_constants.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/runtime_environment/device_specific/cuda_device_constants.hpp -------------------------------------------------------------------------------- /src/runtime_environment/device_specific/cuda_util.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/runtime_environment/device_specific/cuda_util.hpp -------------------------------------------------------------------------------- /src/runtime_environment/device_specific/fast_exp.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/runtime_environment/device_specific/fast_exp.hpp -------------------------------------------------------------------------------- /src/runtime_environment/device_specific/hip_device_constants.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/runtime_environment/device_specific/hip_device_constants.hpp -------------------------------------------------------------------------------- /src/runtime_environment/device_specific/hip_util.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/runtime_environment/device_specific/hip_util.hpp -------------------------------------------------------------------------------- /src/runtime_environment/device_specific/hipblas_util.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/runtime_environment/device_specific/hipblas_util.hpp -------------------------------------------------------------------------------- /src/runtime_environment/device_specific/magma_util.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/runtime_environment/device_specific/magma_util.hpp -------------------------------------------------------------------------------- /src/runtime_environment/device_specific/nccl_util.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/runtime_environment/device_specific/nccl_util.hpp -------------------------------------------------------------------------------- /src/runtime_environment/runtime_environment.cxx: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/runtime_environment/runtime_environment.cxx -------------------------------------------------------------------------------- /src/runtime_environment/runtime_environment_impl.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/runtime_environment/runtime_environment_impl.hpp -------------------------------------------------------------------------------- /src/xc_integrator/CMakeLists.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/xc_integrator/CMakeLists.txt -------------------------------------------------------------------------------- /src/xc_integrator/integrator_util/CMakeLists.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/xc_integrator/integrator_util/CMakeLists.txt -------------------------------------------------------------------------------- /src/xc_integrator/integrator_util/exx_screening.cxx: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/xc_integrator/integrator_util/exx_screening.cxx -------------------------------------------------------------------------------- /src/xc_integrator/integrator_util/exx_screening.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/xc_integrator/integrator_util/exx_screening.hpp -------------------------------------------------------------------------------- /src/xc_integrator/integrator_util/integral_bounds.cxx: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/xc_integrator/integrator_util/integral_bounds.cxx -------------------------------------------------------------------------------- /src/xc_integrator/integrator_util/integral_bounds.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/xc_integrator/integrator_util/integral_bounds.hpp -------------------------------------------------------------------------------- /src/xc_integrator/integrator_util/integrator_common.cxx: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/xc_integrator/integrator_util/integrator_common.cxx -------------------------------------------------------------------------------- /src/xc_integrator/integrator_util/integrator_common.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/xc_integrator/integrator_util/integrator_common.hpp -------------------------------------------------------------------------------- /src/xc_integrator/integrator_util/spherical_harmonics.cxx: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/xc_integrator/integrator_util/spherical_harmonics.cxx -------------------------------------------------------------------------------- /src/xc_integrator/integrator_util/spherical_harmonics.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/xc_integrator/integrator_util/spherical_harmonics.hpp -------------------------------------------------------------------------------- /src/xc_integrator/local_work_driver/CMakeLists.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/xc_integrator/local_work_driver/CMakeLists.txt -------------------------------------------------------------------------------- /src/xc_integrator/local_work_driver/common/integrator_constants.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/xc_integrator/local_work_driver/common/integrator_constants.hpp -------------------------------------------------------------------------------- /src/xc_integrator/local_work_driver/device/CMakeLists.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/xc_integrator/local_work_driver/device/CMakeLists.txt -------------------------------------------------------------------------------- /src/xc_integrator/local_work_driver/device/common/collocation_device.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/xc_integrator/local_work_driver/device/common/collocation_device.hpp -------------------------------------------------------------------------------- /src/xc_integrator/local_work_driver/device/common/device_blas.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/xc_integrator/local_work_driver/device/common/device_blas.hpp -------------------------------------------------------------------------------- /src/xc_integrator/local_work_driver/device/common/exx_ek_screening.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/xc_integrator/local_work_driver/device/common/exx_ek_screening.hpp -------------------------------------------------------------------------------- /src/xc_integrator/local_work_driver/device/common/inc_potential.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/xc_integrator/local_work_driver/device/common/inc_potential.hpp -------------------------------------------------------------------------------- /src/xc_integrator/local_work_driver/device/common/increment_exc_grad.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/xc_integrator/local_work_driver/device/common/increment_exc_grad.hpp -------------------------------------------------------------------------------- /src/xc_integrator/local_work_driver/device/common/pack_submat.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/xc_integrator/local_work_driver/device/common/pack_submat.hpp -------------------------------------------------------------------------------- /src/xc_integrator/local_work_driver/device/common/shell_pair_to_task.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/xc_integrator/local_work_driver/device/common/shell_pair_to_task.hpp -------------------------------------------------------------------------------- /src/xc_integrator/local_work_driver/device/common/shell_to_task.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/xc_integrator/local_work_driver/device/common/shell_to_task.hpp -------------------------------------------------------------------------------- /src/xc_integrator/local_work_driver/device/common/symmetrize_mat.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/xc_integrator/local_work_driver/device/common/symmetrize_mat.hpp -------------------------------------------------------------------------------- /src/xc_integrator/local_work_driver/device/common/uvvars.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/xc_integrator/local_work_driver/device/common/uvvars.hpp -------------------------------------------------------------------------------- /src/xc_integrator/local_work_driver/device/common/xc_functional_eval_wrapper.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/xc_integrator/local_work_driver/device/common/xc_functional_eval_wrapper.hpp -------------------------------------------------------------------------------- /src/xc_integrator/local_work_driver/device/common/zmat_fxc.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/xc_integrator/local_work_driver/device/common/zmat_fxc.hpp -------------------------------------------------------------------------------- /src/xc_integrator/local_work_driver/device/common/zmat_vxc.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/xc_integrator/local_work_driver/device/common/zmat_vxc.hpp -------------------------------------------------------------------------------- /src/xc_integrator/local_work_driver/device/cuda/CMakeLists.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/xc_integrator/local_work_driver/device/cuda/CMakeLists.txt -------------------------------------------------------------------------------- /src/xc_integrator/local_work_driver/device/cuda/cuda_aos_scheme1.cxx: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/xc_integrator/local_work_driver/device/cuda/cuda_aos_scheme1.cxx -------------------------------------------------------------------------------- /src/xc_integrator/local_work_driver/device/cuda/cuda_aos_scheme1.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/xc_integrator/local_work_driver/device/cuda/cuda_aos_scheme1.hpp -------------------------------------------------------------------------------- /src/xc_integrator/local_work_driver/device/cuda/cuda_aos_scheme1_data.cxx: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/xc_integrator/local_work_driver/device/cuda/cuda_aos_scheme1_data.cxx -------------------------------------------------------------------------------- /src/xc_integrator/local_work_driver/device/cuda/cuda_aos_scheme1_weights.cu: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/xc_integrator/local_work_driver/device/cuda/cuda_aos_scheme1_weights.cu -------------------------------------------------------------------------------- /src/xc_integrator/local_work_driver/device/cuda/cuda_aos_scheme1_weights.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/xc_integrator/local_work_driver/device/cuda/cuda_aos_scheme1_weights.hpp -------------------------------------------------------------------------------- /src/xc_integrator/local_work_driver/device/cuda/kernels/collocation/scripts/__init__.py: -------------------------------------------------------------------------------- 1 | -------------------------------------------------------------------------------- /src/xc_integrator/local_work_driver/device/cuda/kernels/collocation_device.cu: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/xc_integrator/local_work_driver/device/cuda/kernels/collocation_device.cu -------------------------------------------------------------------------------- /src/xc_integrator/local_work_driver/device/cuda/kernels/collocation_masked_kernels.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/xc_integrator/local_work_driver/device/cuda/kernels/collocation_masked_kernels.hpp -------------------------------------------------------------------------------- /src/xc_integrator/local_work_driver/device/cuda/kernels/cublas_extensions.cu: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/xc_integrator/local_work_driver/device/cuda/kernels/cublas_extensions.cu -------------------------------------------------------------------------------- /src/xc_integrator/local_work_driver/device/cuda/kernels/cuda_extensions.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/xc_integrator/local_work_driver/device/cuda/kernels/cuda_extensions.hpp -------------------------------------------------------------------------------- /src/xc_integrator/local_work_driver/device/cuda/kernels/cuda_inc_potential.cu: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/xc_integrator/local_work_driver/device/cuda/kernels/cuda_inc_potential.cu -------------------------------------------------------------------------------- /src/xc_integrator/local_work_driver/device/cuda/kernels/cuda_ssf_1d.cu: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/xc_integrator/local_work_driver/device/cuda/kernels/cuda_ssf_1d.cu -------------------------------------------------------------------------------- /src/xc_integrator/local_work_driver/device/cuda/kernels/cuda_ssf_1d.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/xc_integrator/local_work_driver/device/cuda/kernels/cuda_ssf_1d.hpp -------------------------------------------------------------------------------- /src/xc_integrator/local_work_driver/device/cuda/kernels/cuda_ssf_2d.hu: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/xc_integrator/local_work_driver/device/cuda/kernels/cuda_ssf_2d.hu -------------------------------------------------------------------------------- /src/xc_integrator/local_work_driver/device/cuda/kernels/cutlass_wrapper.cu: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/xc_integrator/local_work_driver/device/cuda/kernels/cutlass_wrapper.cu -------------------------------------------------------------------------------- /src/xc_integrator/local_work_driver/device/cuda/kernels/cutlass_wrapper.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/xc_integrator/local_work_driver/device/cuda/kernels/cutlass_wrapper.hpp -------------------------------------------------------------------------------- /src/xc_integrator/local_work_driver/device/cuda/kernels/exx_ek_screening_bfn_stats.cu: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/xc_integrator/local_work_driver/device/cuda/kernels/exx_ek_screening_bfn_stats.cu -------------------------------------------------------------------------------- /src/xc_integrator/local_work_driver/device/cuda/kernels/grid_to_center.cu: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/xc_integrator/local_work_driver/device/cuda/kernels/grid_to_center.cu -------------------------------------------------------------------------------- /src/xc_integrator/local_work_driver/device/cuda/kernels/grid_to_center.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/xc_integrator/local_work_driver/device/cuda/kernels/grid_to_center.hpp -------------------------------------------------------------------------------- /src/xc_integrator/local_work_driver/device/cuda/kernels/increment_exc_grad.cu: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/xc_integrator/local_work_driver/device/cuda/kernels/increment_exc_grad.cu -------------------------------------------------------------------------------- /src/xc_integrator/local_work_driver/device/cuda/kernels/pack_submat.cu: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/xc_integrator/local_work_driver/device/cuda/kernels/pack_submat.cu -------------------------------------------------------------------------------- /src/xc_integrator/local_work_driver/device/cuda/kernels/symmetrize_mat.cu: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/xc_integrator/local_work_driver/device/cuda/kernels/symmetrize_mat.cu -------------------------------------------------------------------------------- /src/xc_integrator/local_work_driver/device/cuda/kernels/uvvars.cu: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/xc_integrator/local_work_driver/device/cuda/kernels/uvvars.cu -------------------------------------------------------------------------------- /src/xc_integrator/local_work_driver/device/cuda/kernels/uvvars_gga.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/xc_integrator/local_work_driver/device/cuda/kernels/uvvars_gga.hpp -------------------------------------------------------------------------------- /src/xc_integrator/local_work_driver/device/cuda/kernels/uvvars_lda.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/xc_integrator/local_work_driver/device/cuda/kernels/uvvars_lda.hpp -------------------------------------------------------------------------------- /src/xc_integrator/local_work_driver/device/cuda/kernels/uvvars_mgga.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/xc_integrator/local_work_driver/device/cuda/kernels/uvvars_mgga.hpp -------------------------------------------------------------------------------- /src/xc_integrator/local_work_driver/device/cuda/kernels/zmat_fxc.cu: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/xc_integrator/local_work_driver/device/cuda/kernels/zmat_fxc.cu -------------------------------------------------------------------------------- /src/xc_integrator/local_work_driver/device/cuda/kernels/zmat_vxc.cu: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/xc_integrator/local_work_driver/device/cuda/kernels/zmat_vxc.cu -------------------------------------------------------------------------------- /src/xc_integrator/local_work_driver/device/cuda/obara_saika/CMakeLists.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/xc_integrator/local_work_driver/device/cuda/obara_saika/CMakeLists.txt -------------------------------------------------------------------------------- /src/xc_integrator/local_work_driver/device/cuda/obara_saika/Makefile: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/xc_integrator/local_work_driver/device/cuda/obara_saika/Makefile -------------------------------------------------------------------------------- /src/xc_integrator/local_work_driver/device/cuda/obara_saika/generator/Makefile: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/xc_integrator/local_work_driver/device/cuda/obara_saika/generator/Makefile -------------------------------------------------------------------------------- /src/xc_integrator/local_work_driver/device/cuda/obara_saika/src/config_obara_saika.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/xc_integrator/local_work_driver/device/cuda/obara_saika/src/config_obara_saika.hpp -------------------------------------------------------------------------------- /src/xc_integrator/local_work_driver/device/cuda/obara_saika/src/integral_0.cu: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/xc_integrator/local_work_driver/device/cuda/obara_saika/src/integral_0.cu -------------------------------------------------------------------------------- /src/xc_integrator/local_work_driver/device/cuda/obara_saika/src/integral_0.hu: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/xc_integrator/local_work_driver/device/cuda/obara_saika/src/integral_0.hu -------------------------------------------------------------------------------- /src/xc_integrator/local_work_driver/device/cuda/obara_saika/src/integral_0_0.cu: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/xc_integrator/local_work_driver/device/cuda/obara_saika/src/integral_0_0.cu -------------------------------------------------------------------------------- /src/xc_integrator/local_work_driver/device/cuda/obara_saika/src/integral_0_0.hu: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/xc_integrator/local_work_driver/device/cuda/obara_saika/src/integral_0_0.hu -------------------------------------------------------------------------------- /src/xc_integrator/local_work_driver/device/cuda/obara_saika/src/integral_1.cu: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/xc_integrator/local_work_driver/device/cuda/obara_saika/src/integral_1.cu -------------------------------------------------------------------------------- /src/xc_integrator/local_work_driver/device/cuda/obara_saika/src/integral_1.hu: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/xc_integrator/local_work_driver/device/cuda/obara_saika/src/integral_1.hu -------------------------------------------------------------------------------- /src/xc_integrator/local_work_driver/device/cuda/obara_saika/src/integral_1_0.cu: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/xc_integrator/local_work_driver/device/cuda/obara_saika/src/integral_1_0.cu -------------------------------------------------------------------------------- /src/xc_integrator/local_work_driver/device/cuda/obara_saika/src/integral_1_0.hu: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/xc_integrator/local_work_driver/device/cuda/obara_saika/src/integral_1_0.hu -------------------------------------------------------------------------------- /src/xc_integrator/local_work_driver/device/cuda/obara_saika/src/integral_1_1.cu: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/xc_integrator/local_work_driver/device/cuda/obara_saika/src/integral_1_1.cu -------------------------------------------------------------------------------- /src/xc_integrator/local_work_driver/device/cuda/obara_saika/src/integral_1_1.hu: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/xc_integrator/local_work_driver/device/cuda/obara_saika/src/integral_1_1.hu -------------------------------------------------------------------------------- /src/xc_integrator/local_work_driver/device/cuda/obara_saika/src/integral_2.cu: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/xc_integrator/local_work_driver/device/cuda/obara_saika/src/integral_2.cu -------------------------------------------------------------------------------- /src/xc_integrator/local_work_driver/device/cuda/obara_saika/src/integral_2.hu: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/xc_integrator/local_work_driver/device/cuda/obara_saika/src/integral_2.hu -------------------------------------------------------------------------------- /src/xc_integrator/local_work_driver/device/cuda/obara_saika/src/integral_2_0.cu: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/xc_integrator/local_work_driver/device/cuda/obara_saika/src/integral_2_0.cu -------------------------------------------------------------------------------- /src/xc_integrator/local_work_driver/device/cuda/obara_saika/src/integral_2_0.hu: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/xc_integrator/local_work_driver/device/cuda/obara_saika/src/integral_2_0.hu -------------------------------------------------------------------------------- /src/xc_integrator/local_work_driver/device/cuda/obara_saika/src/integral_2_1.cu: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/xc_integrator/local_work_driver/device/cuda/obara_saika/src/integral_2_1.cu -------------------------------------------------------------------------------- /src/xc_integrator/local_work_driver/device/cuda/obara_saika/src/integral_2_1.hu: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/xc_integrator/local_work_driver/device/cuda/obara_saika/src/integral_2_1.hu -------------------------------------------------------------------------------- /src/xc_integrator/local_work_driver/device/cuda/obara_saika/src/integral_2_2.cu: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/xc_integrator/local_work_driver/device/cuda/obara_saika/src/integral_2_2.cu -------------------------------------------------------------------------------- /src/xc_integrator/local_work_driver/device/cuda/obara_saika/src/integral_2_2.hu: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/xc_integrator/local_work_driver/device/cuda/obara_saika/src/integral_2_2.hu -------------------------------------------------------------------------------- /src/xc_integrator/local_work_driver/device/cuda/obara_saika/src/task_map_base.hu: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/xc_integrator/local_work_driver/device/cuda/obara_saika/src/task_map_base.hu -------------------------------------------------------------------------------- /src/xc_integrator/local_work_driver/device/cuda/obara_saika/test/CMakeLists.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/xc_integrator/local_work_driver/device/cuda/obara_saika/test/CMakeLists.txt -------------------------------------------------------------------------------- /src/xc_integrator/local_work_driver/device/cuda/obara_saika/test/Makefile: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/xc_integrator/local_work_driver/device/cuda/obara_saika/test/Makefile -------------------------------------------------------------------------------- /src/xc_integrator/local_work_driver/device/cuda/obara_saika/test/test.cpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/xc_integrator/local_work_driver/device/cuda/obara_saika/test/test.cpp -------------------------------------------------------------------------------- /src/xc_integrator/local_work_driver/device/cuda/obara_saika/test/test_new.cpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/xc_integrator/local_work_driver/device/cuda/obara_saika/test/test_new.cpp -------------------------------------------------------------------------------- /src/xc_integrator/local_work_driver/device/cuda/scheme1_cutlass_base.cxx: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/xc_integrator/local_work_driver/device/cuda/scheme1_cutlass_base.cxx -------------------------------------------------------------------------------- /src/xc_integrator/local_work_driver/device/cuda/scheme1_cutlass_base.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/xc_integrator/local_work_driver/device/cuda/scheme1_cutlass_base.hpp -------------------------------------------------------------------------------- /src/xc_integrator/local_work_driver/device/cuda/scheme1_cutlass_data_base.cxx: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/xc_integrator/local_work_driver/device/cuda/scheme1_cutlass_data_base.cxx -------------------------------------------------------------------------------- /src/xc_integrator/local_work_driver/device/cuda/xc_functional_eval_wrapper.cxx: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/xc_integrator/local_work_driver/device/cuda/xc_functional_eval_wrapper.cxx -------------------------------------------------------------------------------- /src/xc_integrator/local_work_driver/device/hip/CMakeLists.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/xc_integrator/local_work_driver/device/hip/CMakeLists.txt -------------------------------------------------------------------------------- /src/xc_integrator/local_work_driver/device/hip/hip_aos_scheme1.cxx: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/xc_integrator/local_work_driver/device/hip/hip_aos_scheme1.cxx -------------------------------------------------------------------------------- /src/xc_integrator/local_work_driver/device/hip/hip_aos_scheme1.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/xc_integrator/local_work_driver/device/hip/hip_aos_scheme1.hpp -------------------------------------------------------------------------------- /src/xc_integrator/local_work_driver/device/hip/hip_aos_scheme1_data.cxx: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/xc_integrator/local_work_driver/device/hip/hip_aos_scheme1_data.cxx -------------------------------------------------------------------------------- /src/xc_integrator/local_work_driver/device/hip/hipify.sh: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/xc_integrator/local_work_driver/device/hip/hipify.sh -------------------------------------------------------------------------------- /src/xc_integrator/local_work_driver/device/hip/kernels/collocation_device.hip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/xc_integrator/local_work_driver/device/hip/kernels/collocation_device.hip -------------------------------------------------------------------------------- /src/xc_integrator/local_work_driver/device/hip/kernels/collocation_masked_kernels.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/xc_integrator/local_work_driver/device/hip/kernels/collocation_masked_kernels.hpp -------------------------------------------------------------------------------- /src/xc_integrator/local_work_driver/device/hip/kernels/grid_to_center.hip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/xc_integrator/local_work_driver/device/hip/kernels/grid_to_center.hip -------------------------------------------------------------------------------- /src/xc_integrator/local_work_driver/device/hip/kernels/grid_to_center.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/xc_integrator/local_work_driver/device/hip/kernels/grid_to_center.hpp -------------------------------------------------------------------------------- /src/xc_integrator/local_work_driver/device/hip/kernels/hip_extensions.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/xc_integrator/local_work_driver/device/hip/kernels/hip_extensions.hpp -------------------------------------------------------------------------------- /src/xc_integrator/local_work_driver/device/hip/kernels/hip_inc_potential.hip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/xc_integrator/local_work_driver/device/hip/kernels/hip_inc_potential.hip -------------------------------------------------------------------------------- /src/xc_integrator/local_work_driver/device/hip/kernels/hip_ssf_1d.hip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/xc_integrator/local_work_driver/device/hip/kernels/hip_ssf_1d.hip -------------------------------------------------------------------------------- /src/xc_integrator/local_work_driver/device/hip/kernels/hip_ssf_1d.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/xc_integrator/local_work_driver/device/hip/kernels/hip_ssf_1d.hpp -------------------------------------------------------------------------------- /src/xc_integrator/local_work_driver/device/hip/kernels/hip_ssh_2d.hip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/xc_integrator/local_work_driver/device/hip/kernels/hip_ssh_2d.hip -------------------------------------------------------------------------------- /src/xc_integrator/local_work_driver/device/hip/kernels/hip_ssh_2d.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/xc_integrator/local_work_driver/device/hip/kernels/hip_ssh_2d.hpp -------------------------------------------------------------------------------- /src/xc_integrator/local_work_driver/device/hip/kernels/hipblas_extensions.hip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/xc_integrator/local_work_driver/device/hip/kernels/hipblas_extensions.hip -------------------------------------------------------------------------------- /src/xc_integrator/local_work_driver/device/hip/kernels/pack_submat.hip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/xc_integrator/local_work_driver/device/hip/kernels/pack_submat.hip -------------------------------------------------------------------------------- /src/xc_integrator/local_work_driver/device/hip/kernels/symmetrize_mat.hip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/xc_integrator/local_work_driver/device/hip/kernels/symmetrize_mat.hip -------------------------------------------------------------------------------- /src/xc_integrator/local_work_driver/device/hip/kernels/uvvars.hip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/xc_integrator/local_work_driver/device/hip/kernels/uvvars.hip -------------------------------------------------------------------------------- /src/xc_integrator/local_work_driver/device/hip/kernels/zmat_vxc.hip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/xc_integrator/local_work_driver/device/hip/kernels/zmat_vxc.hip -------------------------------------------------------------------------------- /src/xc_integrator/local_work_driver/device/hip/xc_functional_eval_wrapper.cxx: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/xc_integrator/local_work_driver/device/hip/xc_functional_eval_wrapper.cxx -------------------------------------------------------------------------------- /src/xc_integrator/local_work_driver/device/local_device_work_driver.cxx: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/xc_integrator/local_work_driver/device/local_device_work_driver.cxx -------------------------------------------------------------------------------- /src/xc_integrator/local_work_driver/device/local_device_work_driver.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/xc_integrator/local_work_driver/device/local_device_work_driver.hpp -------------------------------------------------------------------------------- /src/xc_integrator/local_work_driver/device/local_device_work_driver_pimpl.cxx: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/xc_integrator/local_work_driver/device/local_device_work_driver_pimpl.cxx -------------------------------------------------------------------------------- /src/xc_integrator/local_work_driver/device/local_device_work_driver_pimpl.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/xc_integrator/local_work_driver/device/local_device_work_driver_pimpl.hpp -------------------------------------------------------------------------------- /src/xc_integrator/local_work_driver/device/scheme1_base.cxx: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/xc_integrator/local_work_driver/device/scheme1_base.cxx -------------------------------------------------------------------------------- /src/xc_integrator/local_work_driver/device/scheme1_base.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/xc_integrator/local_work_driver/device/scheme1_base.hpp -------------------------------------------------------------------------------- /src/xc_integrator/local_work_driver/device/scheme1_data_base.cxx: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/xc_integrator/local_work_driver/device/scheme1_data_base.cxx -------------------------------------------------------------------------------- /src/xc_integrator/local_work_driver/device/scheme1_data_base.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/xc_integrator/local_work_driver/device/scheme1_data_base.hpp -------------------------------------------------------------------------------- /src/xc_integrator/local_work_driver/device/scheme1_magma_base.cxx: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/xc_integrator/local_work_driver/device/scheme1_magma_base.cxx -------------------------------------------------------------------------------- /src/xc_integrator/local_work_driver/device/scheme1_magma_base.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/xc_integrator/local_work_driver/device/scheme1_magma_base.hpp -------------------------------------------------------------------------------- /src/xc_integrator/local_work_driver/device/scheme1_magma_data_base.cxx: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/xc_integrator/local_work_driver/device/scheme1_magma_data_base.cxx -------------------------------------------------------------------------------- /src/xc_integrator/local_work_driver/factory.cxx: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/xc_integrator/local_work_driver/factory.cxx -------------------------------------------------------------------------------- /src/xc_integrator/local_work_driver/host/CMakeLists.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/xc_integrator/local_work_driver/host/CMakeLists.txt -------------------------------------------------------------------------------- /src/xc_integrator/local_work_driver/host/blas.cxx: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/xc_integrator/local_work_driver/host/blas.cxx -------------------------------------------------------------------------------- /src/xc_integrator/local_work_driver/host/blas.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/xc_integrator/local_work_driver/host/blas.hpp -------------------------------------------------------------------------------- /src/xc_integrator/local_work_driver/host/local_host_work_driver.cxx: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/xc_integrator/local_work_driver/host/local_host_work_driver.cxx -------------------------------------------------------------------------------- /src/xc_integrator/local_work_driver/host/local_host_work_driver.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/xc_integrator/local_work_driver/host/local_host_work_driver.hpp -------------------------------------------------------------------------------- /src/xc_integrator/local_work_driver/host/local_host_work_driver_pimpl.cxx: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/xc_integrator/local_work_driver/host/local_host_work_driver_pimpl.cxx -------------------------------------------------------------------------------- /src/xc_integrator/local_work_driver/host/local_host_work_driver_pimpl.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/xc_integrator/local_work_driver/host/local_host_work_driver_pimpl.hpp -------------------------------------------------------------------------------- /src/xc_integrator/local_work_driver/host/obara_saika/CMakeLists.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/xc_integrator/local_work_driver/host/obara_saika/CMakeLists.txt -------------------------------------------------------------------------------- /src/xc_integrator/local_work_driver/host/obara_saika/Makefile: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/xc_integrator/local_work_driver/host/obara_saika/Makefile -------------------------------------------------------------------------------- /src/xc_integrator/local_work_driver/host/obara_saika/generator/Makefile: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/xc_integrator/local_work_driver/host/obara_saika/generator/Makefile -------------------------------------------------------------------------------- /src/xc_integrator/local_work_driver/host/obara_saika/generator/generate_cpu_code.c: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/xc_integrator/local_work_driver/host/obara_saika/generator/generate_cpu_code.c -------------------------------------------------------------------------------- /src/xc_integrator/local_work_driver/host/obara_saika/generator/generate_cpu_code.c.bk: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/xc_integrator/local_work_driver/host/obara_saika/generator/generate_cpu_code.c.bk -------------------------------------------------------------------------------- /src/xc_integrator/local_work_driver/host/obara_saika/src/config_obara_saika.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/xc_integrator/local_work_driver/host/obara_saika/src/config_obara_saika.hpp -------------------------------------------------------------------------------- /src/xc_integrator/local_work_driver/host/obara_saika/src/integral_0.cxx: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/xc_integrator/local_work_driver/host/obara_saika/src/integral_0.cxx -------------------------------------------------------------------------------- /src/xc_integrator/local_work_driver/host/obara_saika/src/integral_0.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/xc_integrator/local_work_driver/host/obara_saika/src/integral_0.hpp -------------------------------------------------------------------------------- /src/xc_integrator/local_work_driver/host/obara_saika/src/integral_0_0.cxx: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/xc_integrator/local_work_driver/host/obara_saika/src/integral_0_0.cxx -------------------------------------------------------------------------------- /src/xc_integrator/local_work_driver/host/obara_saika/src/integral_0_0.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/xc_integrator/local_work_driver/host/obara_saika/src/integral_0_0.hpp -------------------------------------------------------------------------------- /src/xc_integrator/local_work_driver/host/obara_saika/src/integral_1.cxx: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/xc_integrator/local_work_driver/host/obara_saika/src/integral_1.cxx -------------------------------------------------------------------------------- /src/xc_integrator/local_work_driver/host/obara_saika/src/integral_1.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/xc_integrator/local_work_driver/host/obara_saika/src/integral_1.hpp -------------------------------------------------------------------------------- /src/xc_integrator/local_work_driver/host/obara_saika/src/integral_1_0.cxx: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/xc_integrator/local_work_driver/host/obara_saika/src/integral_1_0.cxx -------------------------------------------------------------------------------- /src/xc_integrator/local_work_driver/host/obara_saika/src/integral_1_0.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/xc_integrator/local_work_driver/host/obara_saika/src/integral_1_0.hpp -------------------------------------------------------------------------------- /src/xc_integrator/local_work_driver/host/obara_saika/src/integral_1_1.cxx: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/xc_integrator/local_work_driver/host/obara_saika/src/integral_1_1.cxx -------------------------------------------------------------------------------- /src/xc_integrator/local_work_driver/host/obara_saika/src/integral_1_1.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/xc_integrator/local_work_driver/host/obara_saika/src/integral_1_1.hpp -------------------------------------------------------------------------------- /src/xc_integrator/local_work_driver/host/obara_saika/src/integral_2.cxx: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/xc_integrator/local_work_driver/host/obara_saika/src/integral_2.cxx -------------------------------------------------------------------------------- /src/xc_integrator/local_work_driver/host/obara_saika/src/integral_2.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/xc_integrator/local_work_driver/host/obara_saika/src/integral_2.hpp -------------------------------------------------------------------------------- /src/xc_integrator/local_work_driver/host/obara_saika/src/integral_2_0.cxx: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/xc_integrator/local_work_driver/host/obara_saika/src/integral_2_0.cxx -------------------------------------------------------------------------------- /src/xc_integrator/local_work_driver/host/obara_saika/src/integral_2_0.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/xc_integrator/local_work_driver/host/obara_saika/src/integral_2_0.hpp -------------------------------------------------------------------------------- /src/xc_integrator/local_work_driver/host/obara_saika/src/integral_2_1.cxx: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/xc_integrator/local_work_driver/host/obara_saika/src/integral_2_1.cxx -------------------------------------------------------------------------------- /src/xc_integrator/local_work_driver/host/obara_saika/src/integral_2_1.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/xc_integrator/local_work_driver/host/obara_saika/src/integral_2_1.hpp -------------------------------------------------------------------------------- /src/xc_integrator/local_work_driver/host/obara_saika/src/integral_2_2.cxx: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/xc_integrator/local_work_driver/host/obara_saika/src/integral_2_2.cxx -------------------------------------------------------------------------------- /src/xc_integrator/local_work_driver/host/obara_saika/src/integral_2_2.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/xc_integrator/local_work_driver/host/obara_saika/src/integral_2_2.hpp -------------------------------------------------------------------------------- /src/xc_integrator/local_work_driver/host/obara_saika/src/integral_3.cxx: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/xc_integrator/local_work_driver/host/obara_saika/src/integral_3.cxx -------------------------------------------------------------------------------- /src/xc_integrator/local_work_driver/host/obara_saika/src/integral_3.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/xc_integrator/local_work_driver/host/obara_saika/src/integral_3.hpp -------------------------------------------------------------------------------- /src/xc_integrator/local_work_driver/host/obara_saika/src/integral_3_0.cxx: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/xc_integrator/local_work_driver/host/obara_saika/src/integral_3_0.cxx -------------------------------------------------------------------------------- /src/xc_integrator/local_work_driver/host/obara_saika/src/integral_3_0.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/xc_integrator/local_work_driver/host/obara_saika/src/integral_3_0.hpp -------------------------------------------------------------------------------- /src/xc_integrator/local_work_driver/host/obara_saika/src/integral_3_1.cxx: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/xc_integrator/local_work_driver/host/obara_saika/src/integral_3_1.cxx -------------------------------------------------------------------------------- /src/xc_integrator/local_work_driver/host/obara_saika/src/integral_3_1.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/xc_integrator/local_work_driver/host/obara_saika/src/integral_3_1.hpp -------------------------------------------------------------------------------- /src/xc_integrator/local_work_driver/host/obara_saika/src/integral_3_2.cxx: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/xc_integrator/local_work_driver/host/obara_saika/src/integral_3_2.cxx -------------------------------------------------------------------------------- /src/xc_integrator/local_work_driver/host/obara_saika/src/integral_3_2.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/xc_integrator/local_work_driver/host/obara_saika/src/integral_3_2.hpp -------------------------------------------------------------------------------- /src/xc_integrator/local_work_driver/host/obara_saika/src/integral_3_3.cxx: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/xc_integrator/local_work_driver/host/obara_saika/src/integral_3_3.cxx -------------------------------------------------------------------------------- /src/xc_integrator/local_work_driver/host/obara_saika/src/integral_3_3.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/xc_integrator/local_work_driver/host/obara_saika/src/integral_3_3.hpp -------------------------------------------------------------------------------- /src/xc_integrator/local_work_driver/host/obara_saika/src/integral_4.cxx: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/xc_integrator/local_work_driver/host/obara_saika/src/integral_4.cxx -------------------------------------------------------------------------------- /src/xc_integrator/local_work_driver/host/obara_saika/src/integral_4.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/xc_integrator/local_work_driver/host/obara_saika/src/integral_4.hpp -------------------------------------------------------------------------------- /src/xc_integrator/local_work_driver/host/obara_saika/src/integral_4_0.cxx: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/xc_integrator/local_work_driver/host/obara_saika/src/integral_4_0.cxx -------------------------------------------------------------------------------- /src/xc_integrator/local_work_driver/host/obara_saika/src/integral_4_0.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/xc_integrator/local_work_driver/host/obara_saika/src/integral_4_0.hpp -------------------------------------------------------------------------------- /src/xc_integrator/local_work_driver/host/obara_saika/src/integral_4_1.cxx: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/xc_integrator/local_work_driver/host/obara_saika/src/integral_4_1.cxx -------------------------------------------------------------------------------- /src/xc_integrator/local_work_driver/host/obara_saika/src/integral_4_1.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/xc_integrator/local_work_driver/host/obara_saika/src/integral_4_1.hpp -------------------------------------------------------------------------------- /src/xc_integrator/local_work_driver/host/obara_saika/src/integral_4_2.cxx: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/xc_integrator/local_work_driver/host/obara_saika/src/integral_4_2.cxx -------------------------------------------------------------------------------- /src/xc_integrator/local_work_driver/host/obara_saika/src/integral_4_2.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/xc_integrator/local_work_driver/host/obara_saika/src/integral_4_2.hpp -------------------------------------------------------------------------------- /src/xc_integrator/local_work_driver/host/obara_saika/src/integral_4_3.cxx: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/xc_integrator/local_work_driver/host/obara_saika/src/integral_4_3.cxx -------------------------------------------------------------------------------- /src/xc_integrator/local_work_driver/host/obara_saika/src/integral_4_3.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/xc_integrator/local_work_driver/host/obara_saika/src/integral_4_3.hpp -------------------------------------------------------------------------------- /src/xc_integrator/local_work_driver/host/obara_saika/src/integral_4_4.cxx: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/xc_integrator/local_work_driver/host/obara_saika/src/integral_4_4.cxx -------------------------------------------------------------------------------- /src/xc_integrator/local_work_driver/host/obara_saika/src/integral_4_4.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/xc_integrator/local_work_driver/host/obara_saika/src/integral_4_4.hpp -------------------------------------------------------------------------------- /src/xc_integrator/local_work_driver/host/obara_saika/src/obara_saika_integrals.cxx: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/xc_integrator/local_work_driver/host/obara_saika/src/obara_saika_integrals.cxx -------------------------------------------------------------------------------- /src/xc_integrator/local_work_driver/host/obara_saika/test/Makefile: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/xc_integrator/local_work_driver/host/obara_saika/test/Makefile -------------------------------------------------------------------------------- /src/xc_integrator/local_work_driver/host/obara_saika/test/archive/test.cxx: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/xc_integrator/local_work_driver/host/obara_saika/test/archive/test.cxx -------------------------------------------------------------------------------- /src/xc_integrator/local_work_driver/host/obara_saika/test/archive/test1.cxx: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/xc_integrator/local_work_driver/host/obara_saika/test/archive/test1.cxx -------------------------------------------------------------------------------- /src/xc_integrator/local_work_driver/host/obara_saika/test/archive/test2.cxx: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/xc_integrator/local_work_driver/host/obara_saika/test/archive/test2.cxx -------------------------------------------------------------------------------- /src/xc_integrator/local_work_driver/host/obara_saika/test/archive/test3.cxx: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/xc_integrator/local_work_driver/host/obara_saika/test/archive/test3.cxx -------------------------------------------------------------------------------- /src/xc_integrator/local_work_driver/host/obara_saika/test/archive/test_boys.cxx: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/xc_integrator/local_work_driver/host/obara_saika/test/archive/test_boys.cxx -------------------------------------------------------------------------------- /src/xc_integrator/local_work_driver/host/obara_saika/test/archive/test_boys_v0.cxx: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/xc_integrator/local_work_driver/host/obara_saika/test/archive/test_boys_v0.cxx -------------------------------------------------------------------------------- /src/xc_integrator/local_work_driver/host/obara_saika/test/archive/test_boys_v1.cxx: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/xc_integrator/local_work_driver/host/obara_saika/test/archive/test_boys_v1.cxx -------------------------------------------------------------------------------- /src/xc_integrator/local_work_driver/host/obara_saika/test/archive/test_boys_v2.cxx: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/xc_integrator/local_work_driver/host/obara_saika/test/archive/test_boys_v2.cxx -------------------------------------------------------------------------------- /src/xc_integrator/local_work_driver/host/obara_saika/test/archive/test_boys_v3.cxx: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/xc_integrator/local_work_driver/host/obara_saika/test/archive/test_boys_v3.cxx -------------------------------------------------------------------------------- /src/xc_integrator/local_work_driver/host/obara_saika/test/archive/test_boys_v4.cxx: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/xc_integrator/local_work_driver/host/obara_saika/test/archive/test_boys_v4.cxx -------------------------------------------------------------------------------- /src/xc_integrator/local_work_driver/host/obara_saika/test/test_experimental.cxx: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/xc_integrator/local_work_driver/host/obara_saika/test/test_experimental.cxx -------------------------------------------------------------------------------- /src/xc_integrator/local_work_driver/host/reference/collocation.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/xc_integrator/local_work_driver/host/reference/collocation.hpp -------------------------------------------------------------------------------- /src/xc_integrator/local_work_driver/host/reference/gau2grid_collocation.cxx: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/xc_integrator/local_work_driver/host/reference/gau2grid_collocation.cxx -------------------------------------------------------------------------------- /src/xc_integrator/local_work_driver/host/reference/weights.cxx: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/xc_integrator/local_work_driver/host/reference/weights.cxx -------------------------------------------------------------------------------- /src/xc_integrator/local_work_driver/host/reference/weights.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/xc_integrator/local_work_driver/host/reference/weights.hpp -------------------------------------------------------------------------------- /src/xc_integrator/local_work_driver/host/reference_local_host_work_driver.cxx: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/xc_integrator/local_work_driver/host/reference_local_host_work_driver.cxx -------------------------------------------------------------------------------- /src/xc_integrator/local_work_driver/host/reference_local_host_work_driver.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/xc_integrator/local_work_driver/host/reference_local_host_work_driver.hpp -------------------------------------------------------------------------------- /src/xc_integrator/local_work_driver/host/rys/CMakeLists.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/xc_integrator/local_work_driver/host/rys/CMakeLists.txt -------------------------------------------------------------------------------- /src/xc_integrator/local_work_driver/host/rys/Makefile: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/xc_integrator/local_work_driver/host/rys/Makefile -------------------------------------------------------------------------------- /src/xc_integrator/local_work_driver/host/rys/cheby_boys.cxx: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/xc_integrator/local_work_driver/host/rys/cheby_boys.cxx -------------------------------------------------------------------------------- /src/xc_integrator/local_work_driver/host/rys/include/rys_integral.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/xc_integrator/local_work_driver/host/rys/include/rys_integral.h -------------------------------------------------------------------------------- /src/xc_integrator/local_work_driver/host/rys/scripts/generate_rys_kernel.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/xc_integrator/local_work_driver/host/rys/scripts/generate_rys_kernel.py -------------------------------------------------------------------------------- /src/xc_integrator/local_work_driver/host/rys/scripts/rys_kernel_template.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/xc_integrator/local_work_driver/host/rys/scripts/rys_kernel_template.hpp -------------------------------------------------------------------------------- /src/xc_integrator/local_work_driver/host/rys/src/boys.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/xc_integrator/local_work_driver/host/rys/src/boys.h -------------------------------------------------------------------------------- /src/xc_integrator/local_work_driver/host/rys/src/boys_table.c: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/xc_integrator/local_work_driver/host/rys/src/boys_table.c -------------------------------------------------------------------------------- /src/xc_integrator/local_work_driver/host/rys/src/jacobi.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/xc_integrator/local_work_driver/host/rys/src/jacobi.h -------------------------------------------------------------------------------- /src/xc_integrator/local_work_driver/host/rys/src/jacobi_table.c: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/xc_integrator/local_work_driver/host/rys/src/jacobi_table.c -------------------------------------------------------------------------------- /src/xc_integrator/local_work_driver/host/rys/src/rys_1rw.c: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/xc_integrator/local_work_driver/host/rys/src/rys_1rw.c -------------------------------------------------------------------------------- /src/xc_integrator/local_work_driver/host/rys/src/rys_1rw.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/xc_integrator/local_work_driver/host/rys/src/rys_1rw.h -------------------------------------------------------------------------------- /src/xc_integrator/local_work_driver/host/rys/src/rys_2rw.c: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/xc_integrator/local_work_driver/host/rys/src/rys_2rw.c -------------------------------------------------------------------------------- /src/xc_integrator/local_work_driver/host/rys/src/rys_2rw.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/xc_integrator/local_work_driver/host/rys/src/rys_2rw.h -------------------------------------------------------------------------------- /src/xc_integrator/local_work_driver/host/rys/src/rys_3rw.c: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/xc_integrator/local_work_driver/host/rys/src/rys_3rw.c -------------------------------------------------------------------------------- /src/xc_integrator/local_work_driver/host/rys/src/rys_3rw.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/xc_integrator/local_work_driver/host/rys/src/rys_3rw.h -------------------------------------------------------------------------------- /src/xc_integrator/local_work_driver/host/rys/src/rys_4rw.c: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/xc_integrator/local_work_driver/host/rys/src/rys_4rw.c -------------------------------------------------------------------------------- /src/xc_integrator/local_work_driver/host/rys/src/rys_4rw.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/xc_integrator/local_work_driver/host/rys/src/rys_4rw.h -------------------------------------------------------------------------------- /src/xc_integrator/local_work_driver/host/rys/src/rys_5rw.c: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/xc_integrator/local_work_driver/host/rys/src/rys_5rw.c -------------------------------------------------------------------------------- /src/xc_integrator/local_work_driver/host/rys/src/rys_5rw.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/xc_integrator/local_work_driver/host/rys/src/rys_5rw.h -------------------------------------------------------------------------------- /src/xc_integrator/local_work_driver/host/rys/src/rys_integral.c: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/xc_integrator/local_work_driver/host/rys/src/rys_integral.c -------------------------------------------------------------------------------- /src/xc_integrator/local_work_driver/host/rys/src/rys_integral.c.bk: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/xc_integrator/local_work_driver/host/rys/src/rys_integral.c.bk -------------------------------------------------------------------------------- /src/xc_integrator/local_work_driver/host/rys/src/rys_rw.c: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/xc_integrator/local_work_driver/host/rys/src/rys_rw.c -------------------------------------------------------------------------------- /src/xc_integrator/local_work_driver/host/rys/src/rys_rw.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/xc_integrator/local_work_driver/host/rys/src/rys_rw.h -------------------------------------------------------------------------------- /src/xc_integrator/local_work_driver/host/rys/src/rys_xrw.c: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/xc_integrator/local_work_driver/host/rys/src/rys_xrw.c -------------------------------------------------------------------------------- /src/xc_integrator/local_work_driver/host/rys/src/rys_xrw.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/xc_integrator/local_work_driver/host/rys/src/rys_xrw.h -------------------------------------------------------------------------------- /src/xc_integrator/local_work_driver/host/rys/test/test_int_v0.c: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/xc_integrator/local_work_driver/host/rys/test/test_int_v0.c -------------------------------------------------------------------------------- /src/xc_integrator/local_work_driver/host/rys/test/test_points.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/xc_integrator/local_work_driver/host/rys/test/test_points.txt -------------------------------------------------------------------------------- /src/xc_integrator/local_work_driver/host/rys/test/test_shells.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/xc_integrator/local_work_driver/host/rys/test/test_shells.txt -------------------------------------------------------------------------------- /src/xc_integrator/local_work_driver/host/util.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/xc_integrator/local_work_driver/host/util.hpp -------------------------------------------------------------------------------- /src/xc_integrator/replicated/CMakeLists.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/xc_integrator/replicated/CMakeLists.txt -------------------------------------------------------------------------------- /src/xc_integrator/replicated/device/CMakeLists.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/xc_integrator/replicated/device/CMakeLists.txt -------------------------------------------------------------------------------- /src/xc_integrator/replicated/device/incore_replicated_xc_device_integrator.cxx: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/xc_integrator/replicated/device/incore_replicated_xc_device_integrator.cxx -------------------------------------------------------------------------------- /src/xc_integrator/replicated/device/incore_replicated_xc_device_integrator.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/xc_integrator/replicated/device/incore_replicated_xc_device_integrator.hpp -------------------------------------------------------------------------------- /src/xc_integrator/replicated/device/incore_replicated_xc_device_integrator_dd.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/xc_integrator/replicated/device/incore_replicated_xc_device_integrator_dd.hpp -------------------------------------------------------------------------------- /src/xc_integrator/replicated/device/incore_replicated_xc_device_integrator_exc.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/xc_integrator/replicated/device/incore_replicated_xc_device_integrator_exc.hpp -------------------------------------------------------------------------------- /src/xc_integrator/replicated/device/incore_replicated_xc_device_integrator_exc_vxc.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/xc_integrator/replicated/device/incore_replicated_xc_device_integrator_exc_vxc.hpp -------------------------------------------------------------------------------- /src/xc_integrator/replicated/device/incore_replicated_xc_device_integrator_exx.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/xc_integrator/replicated/device/incore_replicated_xc_device_integrator_exx.hpp -------------------------------------------------------------------------------- /src/xc_integrator/replicated/device/replicated_xc_device_integrator.cxx: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/xc_integrator/replicated/device/replicated_xc_device_integrator.cxx -------------------------------------------------------------------------------- /src/xc_integrator/replicated/device/shell_batched_replicated_xc_device_integrator.cxx: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/xc_integrator/replicated/device/shell_batched_replicated_xc_device_integrator.cxx -------------------------------------------------------------------------------- /src/xc_integrator/replicated/device/shell_batched_replicated_xc_device_integrator.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/xc_integrator/replicated/device/shell_batched_replicated_xc_device_integrator.hpp -------------------------------------------------------------------------------- /src/xc_integrator/replicated/host/CMakeLists.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/xc_integrator/replicated/host/CMakeLists.txt -------------------------------------------------------------------------------- /src/xc_integrator/replicated/host/reference_replicated_xc_host_integrator.cxx: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/xc_integrator/replicated/host/reference_replicated_xc_host_integrator.cxx -------------------------------------------------------------------------------- /src/xc_integrator/replicated/host/reference_replicated_xc_host_integrator.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/xc_integrator/replicated/host/reference_replicated_xc_host_integrator.hpp -------------------------------------------------------------------------------- /src/xc_integrator/replicated/host/reference_replicated_xc_host_integrator_dd_psi.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/xc_integrator/replicated/host/reference_replicated_xc_host_integrator_dd_psi.hpp -------------------------------------------------------------------------------- /src/xc_integrator/replicated/host/reference_replicated_xc_host_integrator_exc.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/xc_integrator/replicated/host/reference_replicated_xc_host_integrator_exc.hpp -------------------------------------------------------------------------------- /src/xc_integrator/replicated/host/reference_replicated_xc_host_integrator_exx.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/xc_integrator/replicated/host/reference_replicated_xc_host_integrator_exx.hpp -------------------------------------------------------------------------------- /src/xc_integrator/replicated/host/replicated_xc_host_integrator.cxx: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/xc_integrator/replicated/host/replicated_xc_host_integrator.cxx -------------------------------------------------------------------------------- /src/xc_integrator/replicated/host/shell_batched_replicated_xc_host_integrator.cxx: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/xc_integrator/replicated/host/shell_batched_replicated_xc_host_integrator.cxx -------------------------------------------------------------------------------- /src/xc_integrator/replicated/host/shell_batched_replicated_xc_host_integrator.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/xc_integrator/replicated/host/shell_batched_replicated_xc_host_integrator.hpp -------------------------------------------------------------------------------- /src/xc_integrator/replicated/host/xc_host_data.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/xc_integrator/replicated/host/xc_host_data.hpp -------------------------------------------------------------------------------- /src/xc_integrator/replicated/replicated_xc_integrator_impl.cxx: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/xc_integrator/replicated/replicated_xc_integrator_impl.cxx -------------------------------------------------------------------------------- /src/xc_integrator/shell_batched/CMakeLists.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/xc_integrator/shell_batched/CMakeLists.txt -------------------------------------------------------------------------------- /src/xc_integrator/shell_batched/shell_batched_replicated_xc_integrator.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/xc_integrator/shell_batched/shell_batched_replicated_xc_integrator.hpp -------------------------------------------------------------------------------- /src/xc_integrator/shell_batched/shell_batched_replicated_xc_integrator_dd_psi.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/xc_integrator/shell_batched/shell_batched_replicated_xc_integrator_dd_psi.hpp -------------------------------------------------------------------------------- /src/xc_integrator/shell_batched/shell_batched_replicated_xc_integrator_exc.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/xc_integrator/shell_batched/shell_batched_replicated_xc_integrator_exc.hpp -------------------------------------------------------------------------------- /src/xc_integrator/shell_batched/shell_batched_replicated_xc_integrator_exc_grad.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/xc_integrator/shell_batched/shell_batched_replicated_xc_integrator_exc_grad.hpp -------------------------------------------------------------------------------- /src/xc_integrator/shell_batched/shell_batched_replicated_xc_integrator_exc_vxc.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/xc_integrator/shell_batched/shell_batched_replicated_xc_integrator_exc_vxc.hpp -------------------------------------------------------------------------------- /src/xc_integrator/shell_batched/shell_batched_replicated_xc_integrator_exx.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/xc_integrator/shell_batched/shell_batched_replicated_xc_integrator_exx.hpp -------------------------------------------------------------------------------- /src/xc_integrator/shell_batched/shell_batched_xc_integrator.cxx: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/xc_integrator/shell_batched/shell_batched_xc_integrator.cxx -------------------------------------------------------------------------------- /src/xc_integrator/shell_batched/shell_batched_xc_integrator.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/xc_integrator/shell_batched/shell_batched_xc_integrator.hpp -------------------------------------------------------------------------------- /src/xc_integrator/xc_data/CMakeLists.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/xc_integrator/xc_data/CMakeLists.txt -------------------------------------------------------------------------------- /src/xc_integrator/xc_data/buffer_adaptor.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/xc_integrator/xc_data/buffer_adaptor.hpp -------------------------------------------------------------------------------- /src/xc_integrator/xc_data/device/CMakeLists.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/xc_integrator/xc_data/device/CMakeLists.txt -------------------------------------------------------------------------------- /src/xc_integrator/xc_data/device/xc_device_aos_data.cxx: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/xc_integrator/xc_data/device/xc_device_aos_data.cxx -------------------------------------------------------------------------------- /src/xc_integrator/xc_data/device/xc_device_aos_data.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/xc_integrator/xc_data/device/xc_device_aos_data.hpp -------------------------------------------------------------------------------- /src/xc_integrator/xc_data/device/xc_device_data.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/xc_integrator/xc_data/device/xc_device_data.hpp -------------------------------------------------------------------------------- /src/xc_integrator/xc_data/device/xc_device_shell_pair_soa.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/xc_integrator/xc_data/device/xc_device_shell_pair_soa.hpp -------------------------------------------------------------------------------- /src/xc_integrator/xc_data/device/xc_device_stack_data.cxx: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/xc_integrator/xc_data/device/xc_device_stack_data.cxx -------------------------------------------------------------------------------- /src/xc_integrator/xc_data/device/xc_device_stack_data.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/xc_integrator/xc_data/device/xc_device_stack_data.hpp -------------------------------------------------------------------------------- /src/xc_integrator/xc_data/device/xc_device_task.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/src/xc_integrator/xc_data/device/xc_device_task.hpp -------------------------------------------------------------------------------- /tests/2nd_derivative_test.cxx: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/tests/2nd_derivative_test.cxx -------------------------------------------------------------------------------- /tests/CMakeLists.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/tests/CMakeLists.txt -------------------------------------------------------------------------------- /tests/basis/new/6-31g-star.g94: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/tests/basis/new/6-31g-star.g94 -------------------------------------------------------------------------------- /tests/basis/new/cc-pvdz.g94: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/tests/basis/new/cc-pvdz.g94 -------------------------------------------------------------------------------- /tests/basis/old/6-31g-star.g94: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/tests/basis/old/6-31g-star.g94 -------------------------------------------------------------------------------- /tests/basis/old/cc-pvdz.g94: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/tests/basis/old/cc-pvdz.g94 -------------------------------------------------------------------------------- /tests/basis/parse_basis.cxx: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/tests/basis/parse_basis.cxx -------------------------------------------------------------------------------- /tests/basis/parse_basis.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/tests/basis/parse_basis.hpp -------------------------------------------------------------------------------- /tests/basisset_test.cxx: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/tests/basisset_test.cxx -------------------------------------------------------------------------------- /tests/cmake/discovery/CMakeLists.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/tests/cmake/discovery/CMakeLists.txt -------------------------------------------------------------------------------- /tests/cmake/discovery/gauxc_link_tester.cxx: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/tests/cmake/discovery/gauxc_link_tester.cxx -------------------------------------------------------------------------------- /tests/cmake/subproject/CMakeLists.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/tests/cmake/subproject/CMakeLists.txt -------------------------------------------------------------------------------- /tests/cmake/subproject/gauxc_link_tester.cxx: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/tests/cmake/subproject/gauxc_link_tester.cxx -------------------------------------------------------------------------------- /tests/collocation.cxx: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/tests/collocation.cxx -------------------------------------------------------------------------------- /tests/collocation_common.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/tests/collocation_common.hpp -------------------------------------------------------------------------------- /tests/collocation_cuda.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/tests/collocation_cuda.hpp -------------------------------------------------------------------------------- /tests/collocation_hip.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/tests/collocation_hip.hpp -------------------------------------------------------------------------------- /tests/collocation_host.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/tests/collocation_host.hpp -------------------------------------------------------------------------------- /tests/dd_psi_potential_test.cxx: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/tests/dd_psi_potential_test.cxx -------------------------------------------------------------------------------- /tests/environment.cxx: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/tests/environment.cxx -------------------------------------------------------------------------------- /tests/grid_opt.cxx: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/tests/grid_opt.cxx -------------------------------------------------------------------------------- /tests/grid_test.cxx: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/tests/grid_test.cxx -------------------------------------------------------------------------------- /tests/hdf5_test_serialization.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/tests/hdf5_test_serialization.hpp -------------------------------------------------------------------------------- /tests/hdf5_test_serialization_impl.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/tests/hdf5_test_serialization_impl.hpp -------------------------------------------------------------------------------- /tests/ini_input.cxx: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/tests/ini_input.cxx -------------------------------------------------------------------------------- /tests/ini_input.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/tests/ini_input.hpp -------------------------------------------------------------------------------- /tests/load_balancer_test.cxx: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/tests/load_balancer_test.cxx -------------------------------------------------------------------------------- /tests/molgrid_test.cxx: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/tests/molgrid_test.cxx -------------------------------------------------------------------------------- /tests/moltypes_test.cxx: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/tests/moltypes_test.cxx -------------------------------------------------------------------------------- /tests/ref_data/benzene_631gd_pbe0_ufg.hdf5: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/tests/ref_data/benzene_631gd_pbe0_ufg.hdf5 -------------------------------------------------------------------------------- /tests/ref_data/benzene_cc-pvdz_ufg_tasks_1mpi_rank0_pv1.hdf5: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/tests/ref_data/benzene_cc-pvdz_ufg_tasks_1mpi_rank0_pv1.hdf5 -------------------------------------------------------------------------------- /tests/ref_data/benzene_cc-pvdz_ufg_tasks_2mpi_rank0_pv1.hdf5: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/tests/ref_data/benzene_cc-pvdz_ufg_tasks_2mpi_rank0_pv1.hdf5 -------------------------------------------------------------------------------- /tests/ref_data/benzene_cc-pvdz_ufg_tasks_2mpi_rank1_pv1.hdf5: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/tests/ref_data/benzene_cc-pvdz_ufg_tasks_2mpi_rank1_pv1.hdf5 -------------------------------------------------------------------------------- /tests/ref_data/benzene_m062x_def2-svp_ufg_ssf.hdf5: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/tests/ref_data/benzene_m062x_def2-svp_ufg_ssf.hdf5 -------------------------------------------------------------------------------- /tests/ref_data/benzene_pbe0_cc-pvdz_ufg_ssf.hdf5: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/tests/ref_data/benzene_pbe0_cc-pvdz_ufg_ssf.hdf5 -------------------------------------------------------------------------------- /tests/ref_data/benzene_svwn5_cc-pvdz_ufg_ssf.hdf5: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/tests/ref_data/benzene_svwn5_cc-pvdz_ufg_ssf.hdf5 -------------------------------------------------------------------------------- /tests/ref_data/benzene_svwn5_cc-pvdz_ufg_ssf_robust_prune.hdf5: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/tests/ref_data/benzene_svwn5_cc-pvdz_ufg_ssf_robust_prune.hdf5 -------------------------------------------------------------------------------- /tests/ref_data/benzene_svwn5_cc-pvdz_ufg_ssf_treutler_prune.hdf5: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/tests/ref_data/benzene_svwn5_cc-pvdz_ufg_ssf_treutler_prune.hdf5 -------------------------------------------------------------------------------- /tests/ref_data/benzene_weights_becke.hdf5: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/tests/ref_data/benzene_weights_becke.hdf5 -------------------------------------------------------------------------------- /tests/ref_data/benzene_weights_lko.hdf5: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/tests/ref_data/benzene_weights_lko.hdf5 -------------------------------------------------------------------------------- /tests/ref_data/benzene_weights_ssf.hdf5: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/tests/ref_data/benzene_weights_ssf.hdf5 -------------------------------------------------------------------------------- /tests/ref_data/c2h4_l8_dd_psi_potential.hdf5: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/tests/ref_data/c2h4_l8_dd_psi_potential.hdf5 -------------------------------------------------------------------------------- /tests/ref_data/cytosine_blyp_cc-pvdz_ufg_ssf_robust_uks.hdf5: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/tests/ref_data/cytosine_blyp_cc-pvdz_ufg_ssf_robust_uks.hdf5 -------------------------------------------------------------------------------- /tests/ref_data/cytosine_r2scanl_cc-pvdz_ufg_ssf_robust.hdf5: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/tests/ref_data/cytosine_r2scanl_cc-pvdz_ufg_ssf_robust.hdf5 -------------------------------------------------------------------------------- /tests/ref_data/cytosine_r2scanl_cc-pvdz_ufg_ssf_robust_uks.hdf5: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/tests/ref_data/cytosine_r2scanl_cc-pvdz_ufg_ssf_robust_uks.hdf5 -------------------------------------------------------------------------------- /tests/ref_data/cytosine_scan_cc-pvdz_ufg_ssf_robust.hdf5: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/tests/ref_data/cytosine_scan_cc-pvdz_ufg_ssf_robust.hdf5 -------------------------------------------------------------------------------- /tests/ref_data/cytosine_scan_cc-pvdz_ufg_ssf_robust_uks.hdf5: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/tests/ref_data/cytosine_scan_cc-pvdz_ufg_ssf_robust_uks.hdf5 -------------------------------------------------------------------------------- /tests/ref_data/cytosine_svwn5_cc-pvdz_ufg_ssf_robust_uks.hdf5: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/tests/ref_data/cytosine_svwn5_cc-pvdz_ufg_ssf_robust_uks.hdf5 -------------------------------------------------------------------------------- /tests/ref_data/h2o2_def2-qzvp.hdf5: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/tests/ref_data/h2o2_def2-qzvp.hdf5 -------------------------------------------------------------------------------- /tests/ref_data/h2o2_def2-tzvp.hdf5: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/tests/ref_data/h2o2_def2-tzvp.hdf5 -------------------------------------------------------------------------------- /tests/ref_data/h3_blyp_cc-pvdz_ssf_gks.bin: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/tests/ref_data/h3_blyp_cc-pvdz_ssf_gks.bin -------------------------------------------------------------------------------- /tests/ref_data/li_blyp_sto3g_uks.bin: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/tests/ref_data/li_blyp_sto3g_uks.bin -------------------------------------------------------------------------------- /tests/ref_data/li_svwn5_sto3g_uks.bin: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/tests/ref_data/li_svwn5_sto3g_uks.bin -------------------------------------------------------------------------------- /tests/ref_data/ut_input.inp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/tests/ref_data/ut_input.inp -------------------------------------------------------------------------------- /tests/ref_data/water_cc-pVDZ_collocation.hdf5: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/tests/ref_data/water_cc-pVDZ_collocation.hdf5 -------------------------------------------------------------------------------- /tests/runtime.cxx: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/tests/runtime.cxx -------------------------------------------------------------------------------- /tests/standalone_driver.cxx: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/tests/standalone_driver.cxx -------------------------------------------------------------------------------- /tests/standards.cxx: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/tests/standards.cxx -------------------------------------------------------------------------------- /tests/standards.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/tests/standards.hpp -------------------------------------------------------------------------------- /tests/ut_common.hpp.in: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/tests/ut_common.hpp.in -------------------------------------------------------------------------------- /tests/ut_main.cxx: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/tests/ut_main.cxx -------------------------------------------------------------------------------- /tests/weight_derivative_test.cxx: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/tests/weight_derivative_test.cxx -------------------------------------------------------------------------------- /tests/weights.cxx: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/tests/weights.cxx -------------------------------------------------------------------------------- /tests/weights_cuda.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/tests/weights_cuda.hpp -------------------------------------------------------------------------------- /tests/weights_generate.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/tests/weights_generate.hpp -------------------------------------------------------------------------------- /tests/weights_hip.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/tests/weights_hip.hpp -------------------------------------------------------------------------------- /tests/weights_host.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/tests/weights_host.hpp -------------------------------------------------------------------------------- /tests/xc_integrator.cxx: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wavefunction91/GauXC/HEAD/tests/xc_integrator.cxx --------------------------------------------------------------------------------