├── .autotools ├── .cproject ├── .gitignore ├── .project ├── .settings ├── org.eclim.prefs ├── org.eclipse.cdt.codan.core.prefs ├── org.eclipse.cdt.managedbuilder.core.prefs └── org.eclipse.ltk.core.refactoring.prefs ├── .ycm_extra_conf.py ├── CMakeLists.txt ├── LICENSE ├── Makefile.am ├── README.devel ├── README.md ├── aminclude.am ├── autogen.sh ├── cmake ├── FindPAPI.cmake └── FindTAU.cmake ├── compiler └── SialCompiler.jar ├── config.h.cmake ├── configure.ac ├── doc ├── SIP_Barriers.docx └── indices_in_sip.txt ├── doxygen.cfg ├── doxygen.cfg.bak ├── jsoncpp ├── json │ ├── json-forwards.h │ └── json.h └── jsoncpp.cpp ├── m4 ├── acx_pthread.m4 ├── ax_append_compile_flags.m4 ├── ax_append_flag.m4 ├── ax_blas.m4 ├── ax_cc_maxopt.m4 ├── ax_check_compile_flag.m4 ├── ax_compare_version.m4 ├── ax_compiler_vendor.m4 ├── ax_config_feature.m4 ├── ax_ext.m4 ├── ax_gcc_archflag.m4 ├── ax_gcc_x86_cpuid.m4 ├── ax_lapack.m4 ├── ax_openmp.m4 ├── ax_prog_cc_mpi.m4 ├── ax_prog_cxx_mpi.m4 ├── ax_prog_doxygen.m4 ├── ax_prog_f77_mpi.m4 └── ax_prog_fc_mpi.m4 ├── src ├── aces_main │ └── main.cpp ├── sialx │ ├── qm │ │ ├── cc │ │ │ ├── mp2_rhf_disc.sialx │ │ │ ├── rccpt1p2_prop.sialx │ │ │ ├── rccsd_rhf.sialx │ │ │ ├── rccsd_rhf_defs.sialx │ │ │ ├── rccsdpt_aaa.sialx │ │ │ ├── rccsdpt_aab.sialx │ │ │ ├── rlambda_rhf.sialx │ │ │ ├── rlamccsdpt_aaa.sialx │ │ │ ├── rlamccsdpt_aab.sialx │ │ │ ├── rlccd_rhf.sialx │ │ │ └── rlccsd_rhf.sialx │ │ ├── depreciated │ │ │ ├── MOI_rhf.sialx │ │ │ ├── MOI_rhf_defs.sialx │ │ │ ├── cis_rhf.sialxXXX │ │ │ ├── cis_rhf_defs.sialxXXX │ │ │ ├── eom-mcpt2-draft.sialx │ │ │ ├── frag_2order_corr.sialxXXX │ │ │ ├── frag_2order_corr_lowmem.sialxXXX │ │ │ ├── frag_2order_xcorr.sialxXXX │ │ │ ├── mcpt2_doubles_lowmem.sialxXXX │ │ │ ├── mcpt2_singles_lowmem.sialxXXX │ │ │ ├── rccpt_rhf_defs.sialxXXX │ │ │ ├── rccsd_rhf.sialx.nodiisXXX │ │ │ ├── rccsdpt_aaa_defs.sialxXXX │ │ │ ├── rccsdpt_aab_defs.sialxXXX │ │ │ ├── reom_ccsd_rhf.sialxXXX │ │ │ ├── scf_frag.sialxXXX │ │ │ ├── scf_frag_defs.sialxXXX │ │ │ ├── scf_frag_defs_lowmem.sialxXXX │ │ │ ├── scf_frag_lowmem.sialx │ │ │ ├── scf_mp2_defs.sialxXXX │ │ │ ├── scf_mp2_rhf.sialxXXX │ │ │ └── trans_frag_fpardo.sialxXXX │ │ ├── eom │ │ │ ├── depreciated │ │ │ │ ├── lr_eom_ccpt2_rhf.sialx │ │ │ │ ├── lr_eom_ccsd_rhf.sialx │ │ │ │ ├── lr_eom_linccsd_rhf.sialx │ │ │ │ ├── rcis_ccpt2_rhf.sialx │ │ │ │ ├── rcis_d_rhf.sialx │ │ │ │ ├── rcis_rhf.sialx │ │ │ │ ├── reom_hbar.sialx │ │ │ │ ├── reom_rhf_defs.sialx │ │ │ │ ├── reom_vars.sialx │ │ │ │ └── tran_eom.sialx │ │ │ ├── eom_ccsd_rhf_left.sialx │ │ │ ├── eom_ccsd_rhf_right.sialx │ │ │ ├── eom_rhf_defs.sialx │ │ │ ├── eom_rhf_hbar.sialx │ │ │ ├── eom_rhf_tran.sialx │ │ │ ├── eom_rhf_vars.sialx │ │ │ ├── rcis_ccpt2_rhf.sialx │ │ │ ├── rcis_d_rhf.sialx │ │ │ ├── rcis_rhf.sialx │ │ │ ├── rcis_rhf_defs.sialx │ │ │ └── rcis_rhf_vars.sialx │ │ ├── fef-cc │ │ │ ├── MOI_cis_guess.sialx │ │ │ ├── MOI_rcis.sialx │ │ │ ├── MOI_reom_defs.sialx │ │ │ ├── MOI_reom_elements.sialx │ │ │ ├── MOI_reom_fefccpt2.sialx │ │ │ ├── MOI_reom_mcpt2.sialx │ │ │ ├── MOI_reom_vars.sialx │ │ │ ├── fef_ccpt2.sialx │ │ │ ├── fef_cis_ccpt2.sialx │ │ │ ├── frag_pol_rhf.sialx │ │ │ ├── frag_rcis_rhf.sialx │ │ │ ├── frag_reom_defs.sialx │ │ │ ├── frag_reom_vars.sialx │ │ │ ├── frag_rhf.sialx │ │ │ ├── frag_rhf_defs.sialx │ │ │ ├── frag_wc.sialx │ │ │ ├── init_eom_mcpt.sialx │ │ │ ├── mcpt2_corr.sialx │ │ │ ├── mcpt2_corr_lowmem.sialx │ │ │ ├── mcpt2_defs.sialx │ │ │ ├── mcpt2_doubles.sialx │ │ │ ├── mcpt2_singles.sialx │ │ │ ├── mcpt2_util.sialx │ │ │ ├── mcpt2_vars.sialx │ │ │ └── tran_frag.sialx │ │ ├── scf │ │ │ ├── scf_defs.sialx │ │ │ ├── scf_rhf.sialx │ │ │ ├── scf_rhf_coreh.sialx │ │ │ ├── scf_rhf_defs.sialx │ │ │ ├── scf_uhf.sialx │ │ │ └── scf_uhf_defs.sialx │ │ └── utility │ │ │ ├── drop_core_in_sial.sialx │ │ │ ├── tran_rhf_no3v.sialx │ │ │ ├── tran_rhf_no4v.sialx │ │ │ ├── tran_rhf_no4v_defs.sialx │ │ │ └── tran_uhf_no4v.sialx │ └── test │ │ ├── README │ │ ├── Sialx1toSialx2.jar │ │ ├── aces_defs.sialx │ │ ├── add_and_subtract_scalars.sialx │ │ ├── all_rank_print_test.sialx │ │ ├── aoladder.sialx │ │ ├── assign_to_static_array_test.sialx │ │ ├── basic_assign_to_static_array_test.sialx │ │ ├── block_scale_assign.sialx │ │ ├── broadcast_static.sialx │ │ ├── cached_block_map_test.sialx │ │ ├── cached_block_map_test_no_dangling_get.sialx │ │ ├── cast_indices_to_simple.sialx │ │ ├── check_block_number_calc.sialx │ │ ├── contig_local3.sialx │ │ ├── contiguous_local.sialx │ │ ├── contiguous_local_2.sialx │ │ ├── contiguous_local_allocate_twice_fail.sialx │ │ ├── contiguous_local_fail.sialx │ │ ├── contract_to_scalar.sialx │ │ ├── contraction_small_test.sialx │ │ ├── contraction_small_test2.sialx │ │ ├── decreasing_segs.sialx │ │ ├── delete_mpi.sialx │ │ ├── disk_backing_put_acc_stress.sialx │ │ ├── disk_backing_test.sialx │ │ ├── empty.sialx │ │ ├── exit_statement_test.sialx │ │ ├── fill_sequential_test.sialx │ │ ├── get_int_array_test.sialx │ │ ├── get_mpi.sialx │ │ ├── get_scalar_array_test.sialx │ │ ├── get_scratch_array_test.sialx │ │ ├── gpu_contract_to_scalar.sialx │ │ ├── gpu_contraction_predefined_test.sialx │ │ ├── gpu_contraction_small_test.sialx │ │ ├── gpu_ops.sialx │ │ ├── gpu_self_multiply_test.sialx │ │ ├── gpu_sum_op_test.sialx │ │ ├── gpu_transpose_tmp.sialx │ │ ├── helloworld.sialx │ │ ├── ifelse.sialx │ │ ├── index_decs.sialx │ │ ├── index_scalar_cast.sialx │ │ ├── insert_slice_test.sialx │ │ ├── int_ops.sialx │ │ ├── int_self_ops.sialx │ │ ├── local_arrays.sialx │ │ ├── local_arrays_wild.sialx │ │ ├── local_arrays_wild_fail.sialx │ │ ├── loop_over_simple_indices.sialx │ │ ├── makefile.old │ │ ├── message_number_wraparound_test.sialx │ │ ├── no_arg_user_sub.sialx │ │ ├── pardo_load_balance_test.sialx │ │ ├── pardo_loop.sialx │ │ ├── pardo_loop_1d.sialx │ │ ├── pardo_loop_2d.sialx │ │ ├── pardo_loop_3d.sialx │ │ ├── pardo_loop_4d.sialx │ │ ├── pardo_loop_5d.sialx │ │ ├── pardo_loop_6d.sialx │ │ ├── pardo_loop_with_pragma.sialx │ │ ├── pardo_with_where.sialx │ │ ├── persistent_distributed_array_mpi1.sialx │ │ ├── persistent_distributed_array_mpi2.sialx │ │ ├── persistent_distributed_array_one_of_three.sialx │ │ ├── persistent_distributed_array_test1.sialx │ │ ├── persistent_distributed_array_test2.sialx │ │ ├── persistent_distributed_array_three_of_three.sialx │ │ ├── persistent_distributed_array_two_of_three.sialx │ │ ├── persistent_empty_mpi1.sialx │ │ ├── persistent_empty_mpi2.sialx │ │ ├── persistent_scalars_1.sialx │ │ ├── persistent_scalars_2.sialx │ │ ├── persistent_static_array_test1.sialx │ │ ├── persistent_static_array_test2.sialx │ │ ├── predef_scalars.sialx │ │ ├── print_block_test.sialx │ │ ├── print_scalar.sialx │ │ ├── put_accumulate_mpi.sialx │ │ ├── put_accumulate_stress.sialx │ │ ├── put_increment.sialx │ │ ├── put_initialize.sialx │ │ ├── put_test.sialx │ │ ├── put_test_mpi.sialx │ │ ├── read_block_test.sialx │ │ ├── restore_persistent_test.sialx │ │ ├── return_sval_test.sialx │ │ ├── scalarTable.sialx │ │ ├── scalar_ops.sialx │ │ ├── scalar_valued_blocks.sialx │ │ ├── scalars.sialx │ │ ├── scratch.sialx │ │ ├── self_multiply_test.sialx │ │ ├── set_persistent_test.sialx │ │ ├── simple_indices_assignments.sialx │ │ ├── static_array_test.sialx │ │ ├── stringLiterals.sialx │ │ ├── subindex_test.sialx │ │ ├── sum_op_test.sialx │ │ ├── test_ecpint.sialx │ │ ├── tmp_arrays.sialx │ │ ├── tmp_arrays_2.sialx │ │ ├── transpose4d_square_tmp.sialx │ │ ├── transpose4d_tmp.sialx │ │ ├── transpose_tmp.sialx │ │ ├── unmatched_get.sialx │ │ └── where_clause.sialx ├── sip │ ├── .settings │ │ ├── org.eclipse.cdt.codan.core.prefs │ │ └── org.eclipse.cdt.core.prefs │ ├── core │ │ ├── aces_defs.h │ │ ├── aces_log.cpp │ │ ├── aces_log.h │ │ ├── array_constants.cpp │ │ ├── array_constants.h │ │ ├── job_control.cpp │ │ ├── job_control.h │ │ ├── sip.cpp │ │ └── sip.h │ ├── cuda │ │ ├── cuda_check.h │ │ ├── gpu_super_instructions.cu │ │ └── gpu_super_instructions.h │ ├── dynamic_data │ │ ├── block.cpp │ │ ├── block.h │ │ ├── block_id.cpp │ │ ├── block_id.h │ │ ├── block_manager.cpp │ │ ├── block_manager.h │ │ ├── block_selector.cpp │ │ ├── block_selector.h │ │ ├── block_shape.cpp │ │ ├── block_shape.h │ │ ├── cached_block_map.cpp │ │ ├── cached_block_map.h │ │ ├── contiguous_array_manager.cpp │ │ ├── contiguous_array_manager.h │ │ ├── contiguous_local_array_manager.cpp │ │ ├── contiguous_local_array_manager.h │ │ ├── data_manager.cpp │ │ ├── data_manager.h │ │ ├── distributed_block_consistency.cpp │ │ ├── distributed_block_consistency.h │ │ ├── id_block_map.h │ │ ├── lru_array_policy.h │ │ ├── memory_tracker.cpp │ │ ├── memory_tracker.h │ │ ├── mpi_state.h │ │ ├── worker_persistent_array_manager.cpp │ │ └── worker_persistent_array_manager.h │ ├── mpi │ │ ├── array_file.cpp │ │ ├── array_file.h │ │ ├── async_acks.cpp │ │ ├── async_acks.h │ │ ├── async_ops.cpp │ │ ├── async_ops.h │ │ ├── barrier_support.h │ │ ├── chunk.cpp │ │ ├── chunk.h │ │ ├── chunk_manager.cpp │ │ ├── chunk_manager.h │ │ ├── counter.cpp │ │ ├── counter.h │ │ ├── data_distribution.cpp │ │ ├── data_distribution.h │ │ ├── disk_backed_arrays_io.cpp │ │ ├── disk_backed_arrays_io.h │ │ ├── disk_backed_block_map.cpp │ │ ├── disk_backed_block_map.h │ │ ├── per_array_chunk_list.cpp │ │ ├── per_array_chunk_list.h │ │ ├── rank_distribution.cpp │ │ ├── rank_distribution.h │ │ ├── server_block.cpp │ │ ├── server_block.h │ │ ├── server_persistent_array_manager.cpp │ │ ├── server_persistent_array_manager.h │ │ ├── sip_attr.cppXXX │ │ ├── sip_attr.hXXX │ │ ├── sip_mpi_attr.cpp │ │ ├── sip_mpi_attr.h │ │ ├── sip_mpi_constants.cpp │ │ ├── sip_mpi_constants.h │ │ ├── sip_mpi_utils.cpp │ │ ├── sip_mpi_utils.h │ │ ├── sip_server.cpp │ │ ├── sip_server.h │ │ ├── timer.cpp │ │ └── timer.h │ ├── setup │ │ ├── .settings │ │ │ ├── org.eclipse.cdt.codan.core.prefs │ │ │ └── org.eclipse.cdt.core.prefs │ │ ├── io_utils.cpp │ │ ├── io_utils.h │ │ ├── setup.cpp │ │ ├── setup.h │ │ ├── setup_aces_interface.cpp │ │ ├── setup_aces_interface.h │ │ ├── setup_interface.cpp │ │ ├── setup_interface.f │ │ ├── setup_interface.h │ │ ├── setup_reader.cpp │ │ ├── setup_reader.h │ │ ├── setup_writer.cpp │ │ └── setup_writer.h │ ├── sip_interface.cpp │ ├── sip_interface.f │ ├── sip_interface.h │ ├── static_data │ │ ├── array_table.cpp │ │ ├── array_table.h │ │ ├── create_map.h │ │ ├── index_table.cpp │ │ ├── index_table.h │ │ ├── int_table.cpp │ │ ├── int_table.h │ │ ├── op_table.cpp │ │ ├── op_table.h │ │ ├── opcode.cpp │ │ ├── opcode.h │ │ ├── sip_tables.cpp │ │ └── sip_tables.h │ ├── super_instructions │ │ ├── .settings │ │ │ └── org.eclipse.cdt.managedbuilder.core.prefs │ │ ├── CMakeLists.txt │ │ ├── Makefile.am │ │ ├── SPECIAL_INSTRUCTION_REQUIREMENTS.README │ │ ├── general │ │ │ ├── abort_job.F │ │ │ ├── check_block_number_calculation.cpp │ │ │ ├── disable_all_rank_print.cpp │ │ │ ├── disable_debug_print.cpp │ │ │ ├── enable_all_rank_print.cpp │ │ │ ├── enable_debug_print.cpp │ │ │ ├── get_first_block_element.cpp │ │ │ ├── get_my_rank.cpp │ │ │ ├── list_block_map.cpp │ │ │ ├── list_blocks_with_number.cpp │ │ │ ├── one_arg_no_op.cpp │ │ │ ├── print_block.cpp │ │ │ ├── print_static_array.cpp │ │ │ ├── read_block_from_file.cpp │ │ │ ├── read_block_from_text_file.cpp │ │ │ ├── swap_blocks.cpp │ │ │ └── write_block_to_file.cpp │ │ ├── qm │ │ │ ├── aoladder_contraction.F │ │ │ ├── check_dconf.F │ │ │ ├── depreciated │ │ │ │ ├── cis_energy_numerator.FXXX │ │ │ │ ├── cis_invert_diagonal.FXXX │ │ │ │ ├── diag.FXXX │ │ │ │ ├── eig.FXXX │ │ │ │ ├── print_rel_info.FXXX │ │ │ │ └── update_cis_bvec.FXXX │ │ │ ├── direct_integral │ │ │ │ ├── compute_aabb_batch.F │ │ │ │ ├── compute_aabb_integrals.F │ │ │ │ ├── compute_dipole_integrals.F │ │ │ │ ├── compute_int_scratchmem.F │ │ │ │ ├── compute_integral_batch.F │ │ │ │ ├── compute_nn_repulsion.F │ │ │ │ ├── compute_return_1el_ecp_grdints.F │ │ │ │ ├── compute_return_1el_ecp_ints.F │ │ │ │ ├── compute_return_h1.F │ │ │ │ ├── compute_return_ovl.F │ │ │ │ ├── compute_ubatch1.F │ │ │ │ ├── compute_ubatch2.F │ │ │ │ ├── compute_ubatch3.F │ │ │ │ ├── compute_ubatch4.F │ │ │ │ ├── compute_ubatch6.F │ │ │ │ ├── compute_ubatch7.F │ │ │ │ ├── compute_ubatch8.F │ │ │ │ ├── compute_uintegrals1.F │ │ │ │ ├── compute_uintegrals2.F │ │ │ │ ├── compute_uintegrals3.F │ │ │ │ ├── compute_uintegrals4.F │ │ │ │ ├── compute_uintegrals6.F │ │ │ │ ├── compute_uintegrals7.F │ │ │ │ ├── compute_uintegrals8.F │ │ │ │ ├── erd_scratch_mem_calc.F │ │ │ │ ├── lookup_shell.f │ │ │ │ ├── move_integrals.f │ │ │ │ ├── pack_coeffs.f │ │ │ │ ├── pack_coeffs_oed.f │ │ │ │ ├── return_1el_ecp_grdints.F │ │ │ │ ├── return_1el_ecp_ints.F │ │ │ │ ├── return_h1.F │ │ │ │ ├── return_ovl.F │ │ │ │ └── uintegrals.F │ │ │ ├── drop_core_in_sip.F │ │ │ ├── ecp │ │ │ │ ├── a4_ecp_basis_init.F │ │ │ │ ├── a4_ecp_grdint_driver.F │ │ │ │ ├── a4_ecp_grdint_main.F │ │ │ │ ├── a4_ecp_init.F │ │ │ │ ├── a4_ecp_int_driver.F │ │ │ │ ├── a4_ecp_main.F │ │ │ │ ├── a4_ecpgrd_int.F │ │ │ │ ├── ang_int.F │ │ │ │ ├── atgrep.F │ │ │ │ ├── bess.F │ │ │ │ ├── binomial_coefs.F │ │ │ │ ├── chrges.F │ │ │ │ ├── dcopy.F │ │ │ │ ├── dfactorial.F │ │ │ │ ├── dzero.F │ │ │ │ ├── ecp.com │ │ │ │ ├── ecp.par │ │ │ │ ├── ecp_ang_int2.F │ │ │ │ ├── ecp_ang_int_typ1.F │ │ │ │ ├── ecp_ang_int_typ2.F │ │ │ │ ├── ecp_grdint.F │ │ │ │ ├── ecp_grdint_4prim.F │ │ │ │ ├── ecp_int.F │ │ │ │ ├── ecp_int_4prim.F │ │ │ │ ├── ecp_int_4shell.F │ │ │ │ ├── ecp_int_typ1.F │ │ │ │ ├── ecp_int_typ2.F │ │ │ │ ├── ecp_rad_int_typ1.F │ │ │ │ ├── ecp_rad_int_typ2.F │ │ │ │ ├── ecpdef.F │ │ │ │ ├── ecpget.F │ │ │ │ ├── ecppar.F │ │ │ │ ├── factorial.F │ │ │ │ ├── factorialo.F │ │ │ │ ├── get_center.F │ │ │ │ ├── get_shell_den.F │ │ │ │ ├── getstr.f │ │ │ │ ├── gpwm.F │ │ │ │ ├── iattop.f │ │ │ │ ├── iblank.f │ │ │ │ ├── insmem.f │ │ │ │ ├── izero.F │ │ │ │ ├── lstr.f │ │ │ │ ├── make_bc_cacb_xyz.F │ │ │ │ ├── make_bc_pq_xyz.F │ │ │ │ ├── make_ftab.F │ │ │ │ ├── make_res.F │ │ │ │ ├── make_xyz.F │ │ │ │ ├── make_ztab.F │ │ │ │ ├── mat_reorder.F │ │ │ │ ├── oedecp__xyz_to_ry_ab.F │ │ │ │ ├── oedecp__xyz_to_ry_matrix.F │ │ │ │ ├── qcomp.F │ │ │ │ ├── qcomp_38D.F │ │ │ │ ├── qcomp_38D_odd.F │ │ │ │ ├── qcomp_sps.F │ │ │ │ ├── qpasy.F │ │ │ │ ├── radint_recur.F │ │ │ │ ├── rdecp.F │ │ │ │ ├── screen_ang_typ1.F │ │ │ │ ├── screen_ang_typ2.F │ │ │ │ ├── set_gradpoints.f │ │ │ │ ├── set_lmn.F │ │ │ │ ├── set_rst.F │ │ │ │ ├── sps.F │ │ │ │ ├── symeqv.F │ │ │ │ ├── transp.F │ │ │ │ ├── wisch.f │ │ │ │ ├── wrecp.F │ │ │ │ └── write_ecpgrdint_2disk.F │ │ │ ├── erd │ │ │ │ ├── erd__1111_csgto.f │ │ │ │ ├── erd__1111_def_blocks.f │ │ │ │ ├── erd__2d_abcd_integrals.f │ │ │ │ ├── erd__2d_atom_coefficients.f │ │ │ │ ├── erd__2d_atom_pq_integrals.f │ │ │ │ ├── erd__2d_coefficients.f │ │ │ │ ├── erd__2d_derv_abcd_integrals.f │ │ │ │ ├── erd__2d_derv_pcd_integrals.f │ │ │ │ ├── erd__2d_pcd_integrals.f │ │ │ │ ├── erd__2d_pq_integrals.f │ │ │ │ ├── erd__atom_int2d_to_e000.f │ │ │ │ ├── erd__atom_int2d_to_e0f0.f │ │ │ │ ├── erd__cartesian_norms.f │ │ │ │ ├── erd__csgto.f │ │ │ │ ├── erd__ctr_1st_half.f │ │ │ │ ├── erd__ctr_2nd_half_new.f │ │ │ │ ├── erd__ctr_2nd_half_update.f │ │ │ │ ├── erd__ctr_4index_block.f │ │ │ │ ├── erd__ctr_4index_reorder.f │ │ │ │ ├── erd__ctr_rs_expand.f │ │ │ │ ├── erd__ctr_tu_expand.f │ │ │ │ ├── erd__derv_csgto.f │ │ │ │ ├── erd__derv_def_blocks.f │ │ │ │ ├── erd__derv_int2d_to_0000.f │ │ │ │ ├── erd__derv_int2d_to_a000.f │ │ │ │ ├── erd__derv_int2d_to_ab00.f │ │ │ │ ├── erd__derv_int2d_to_abc0.f │ │ │ │ ├── erd__derv_int2d_to_abcd.f │ │ │ │ ├── erd__derv_int2d_to_e000.f │ │ │ │ ├── erd__derv_int2d_to_e0c0.f │ │ │ │ ├── erd__derv_int2d_to_e0cd.f │ │ │ │ ├── erd__derv_pcgto_block.f │ │ │ │ ├── erd__dsqmin_line_segments.f │ │ │ │ ├── erd__e0f0_def_blocks.f │ │ │ │ ├── erd__e0f0_pcgto_block.f │ │ │ │ ├── erd__ftable.inc │ │ │ │ ├── erd__gener_eri_batch.f │ │ │ │ ├── erd__gener_eri_derv_batch.f │ │ │ │ ├── erd__hrr_matrix.f │ │ │ │ ├── erd__hrr_step.f │ │ │ │ ├── erd__hrr_transform.f │ │ │ │ ├── erd__int2d_to_e000.f │ │ │ │ ├── erd__int2d_to_e0f0.f │ │ │ │ ├── erd__jacobi.inc │ │ │ │ ├── erd__map_ijkl_to_ikjl.f │ │ │ │ ├── erd__memory_1111_csgto.f │ │ │ │ ├── erd__memory_csgto.f │ │ │ │ ├── erd__memory_derv_csgto.f │ │ │ │ ├── erd__memory_eri_batch.f │ │ │ │ ├── erd__memory_eri_derv_batch.f │ │ │ │ ├── erd__memory_hrr_correction.f │ │ │ │ ├── erd__move_ry.f │ │ │ │ ├── erd__normalize_cartesian.f │ │ │ │ ├── erd__pppp_pcgto_block.f │ │ │ │ ├── erd__prepare_ctr.F │ │ │ │ ├── erd__print_batch.f │ │ │ │ ├── erd__rys_1_roots_weights.f │ │ │ │ ├── erd__rys_2_roots_weights.f │ │ │ │ ├── erd__rys_3_roots_weights.f │ │ │ │ ├── erd__rys_4_roots_weights.f │ │ │ │ ├── erd__rys_5_roots_weights.f │ │ │ │ ├── erd__rys_roots_weights.f │ │ │ │ ├── erd__rys_x_roots_weights.f │ │ │ │ ├── erd__set_abcd.f │ │ │ │ ├── erd__set_derv_abcd.f │ │ │ │ ├── erd__set_derv_sequence.f │ │ │ │ ├── erd__set_ij_kl_pairs.f │ │ │ │ ├── erd__spherical_transform.f │ │ │ │ ├── erd__sppp_pcgto_block.f │ │ │ │ ├── erd__sspp_pcgto_block.f │ │ │ │ ├── erd__sssp_pcgto_block.f │ │ │ │ ├── erd__ssss_pcgto_block.f │ │ │ │ ├── erd__transpose_batch.f │ │ │ │ ├── erd__tuning.inc │ │ │ │ ├── erd__xyz_to_ry_abcd.f │ │ │ │ └── erd__xyz_to_ry_matrix.f │ │ │ ├── excited │ │ │ │ └── cis_unit_guess.F │ │ │ ├── imemory.h │ │ │ ├── instructions_for_testing.f │ │ │ ├── int_gen_parms.hf │ │ │ ├── mcpt-fragment │ │ │ │ ├── DEPRECIATED │ │ │ │ │ ├── comp_return_frag_h0.FXXX │ │ │ │ │ └── scf_atom.FXXX │ │ │ │ ├── compute_dipole_moi.F │ │ │ │ ├── compute_h1_moi.F │ │ │ │ ├── compute_int_scratchmem_lowmem.F │ │ │ │ ├── compute_moi_nn_repulsion.F │ │ │ │ ├── compute_ovl_moi.F │ │ │ │ ├── compute_pair_nn.F │ │ │ │ ├── compute_return_h1_frag.F │ │ │ │ ├── compute_xyz_batch.F │ │ │ │ ├── frag_index_range.F │ │ │ │ ├── place_scratch.F │ │ │ │ ├── return_pairs.F │ │ │ │ ├── return_vpq.F │ │ │ │ ├── scf_atom_lowmem.F │ │ │ │ ├── scf_atom_perturbed.F │ │ │ │ └── set_frag.F │ │ │ ├── oed │ │ │ │ ├── ACESIII_Makefile.inXXX │ │ │ │ ├── oed__cartesian_norms.f │ │ │ │ ├── oed__ctr_2index_block.f │ │ │ │ ├── oed__ctr_2index_reorder.f │ │ │ │ ├── oed__ctr_3index_block.f │ │ │ │ ├── oed__ctr_3index_reorder.f │ │ │ │ ├── oed__ctr_pair_new.f │ │ │ │ ├── oed__ctr_pair_update.f │ │ │ │ ├── oed__ctr_rs_expand.f │ │ │ │ ├── oed__ctr_single_new.f │ │ │ │ ├── oed__ctr_single_update.f │ │ │ │ ├── oed__dsqmin_line_segments.f │ │ │ │ ├── oed__ftable.inc │ │ │ │ ├── oed__gener_kin_batch.f │ │ │ │ ├── oed__gener_kin_derv_batch.f │ │ │ │ ├── oed__gener_nai_batch.f │ │ │ │ ├── oed__gener_nai_derv_batch.f │ │ │ │ ├── oed__gener_ovl3c_batch.f │ │ │ │ ├── oed__gener_ovl_batch.f │ │ │ │ ├── oed__gener_ovl_derv_batch.f │ │ │ │ ├── oed__gener_xyz_batch.f │ │ │ │ ├── oed__gener_xyz_derv_batch.f │ │ │ │ ├── oed__hrr_matrix.f │ │ │ │ ├── oed__hrr_step.f │ │ │ │ ├── oed__hrr_transform.f │ │ │ │ ├── oed__jacobi.inc │ │ │ │ ├── oed__kin_1d_derv_integrals.f │ │ │ │ ├── oed__kin_1d_integrals.f │ │ │ │ ├── oed__kin_ab_def_blocks.f │ │ │ │ ├── oed__kin_ab_pcgto_block.f │ │ │ │ ├── oed__kin_csgto.f │ │ │ │ ├── oed__kin_derv_csgto.f │ │ │ │ ├── oed__kin_derv_def_blocks.f │ │ │ │ ├── oed__kin_derv_int1d_to_00.f │ │ │ │ ├── oed__kin_derv_int1d_to_a0.f │ │ │ │ ├── oed__kin_derv_int1d_to_ab.f │ │ │ │ ├── oed__kin_derv_pcgto_block.f │ │ │ │ ├── oed__kin_int1d_to_a0.f │ │ │ │ ├── oed__kin_int1d_to_ab.f │ │ │ │ ├── oed__kin_prepare_ctr.FXXX │ │ │ │ ├── oed__kin_prepare_ctr.f │ │ │ │ ├── oed__kin_set_ab.f │ │ │ │ ├── oed__kin_set_derv_ab.f │ │ │ │ ├── oed__kin_set_derv_sequence.f │ │ │ │ ├── oed__kin_set_ij_pairs.f │ │ │ │ ├── oed__map_ijkl_to_ikjl.f │ │ │ │ ├── oed__memory_kin_batch.f │ │ │ │ ├── oed__memory_kin_csgto.f │ │ │ │ ├── oed__memory_kin_derv_batch.f │ │ │ │ ├── oed__memory_kin_derv_csgto.f │ │ │ │ ├── oed__memory_nai_batch.f │ │ │ │ ├── oed__memory_nai_csgto.f │ │ │ │ ├── oed__memory_nai_derv_batch.f │ │ │ │ ├── oed__memory_nai_derv_csgto.f │ │ │ │ ├── oed__memory_ovl3c_batch.f │ │ │ │ ├── oed__memory_ovl3c_csgto.f │ │ │ │ ├── oed__memory_ovl_batch.f │ │ │ │ ├── oed__memory_ovl_csgto.f │ │ │ │ ├── oed__memory_ovl_derv_batch.f │ │ │ │ ├── oed__memory_ovl_derv_csgto.f │ │ │ │ ├── oed__move_ry.f │ │ │ │ ├── oed__nai_1d_ab_integrals.f │ │ │ │ ├── oed__nai_1d_cenderv_integrals.f │ │ │ │ ├── oed__nai_1d_coefficients.f │ │ │ │ ├── oed__nai_1d_p_integrals.f │ │ │ │ ├── oed__nai_1d_shderv_integrals.f │ │ │ │ ├── oed__nai_csgto.f │ │ │ │ ├── oed__nai_derv_2cen_pcgto_block.f │ │ │ │ ├── oed__nai_derv_3cen_pcgto_block.f │ │ │ │ ├── oed__nai_derv_csgto.f │ │ │ │ ├── oed__nai_derv_def_blocks.f │ │ │ │ ├── oed__nai_derv_int1d_to_00.f │ │ │ │ ├── oed__nai_derv_int1d_to_a0.f │ │ │ │ ├── oed__nai_derv_int1d_to_ab.f │ │ │ │ ├── oed__nai_e0_def_blocks.f │ │ │ │ ├── oed__nai_e0_pcgto_block.f │ │ │ │ ├── oed__nai_int1d_to_e0.f │ │ │ │ ├── oed__nai_prepare_ctr.F │ │ │ │ ├── oed__nai_set_ab.f │ │ │ │ ├── oed__nai_set_derv_ab.f │ │ │ │ ├── oed__nai_set_derv_ijc_triples.f │ │ │ │ ├── oed__nai_set_ijc_triples.f │ │ │ │ ├── oed__normalize_cartesian.f │ │ │ │ ├── oed__ovl3c_csgto.f │ │ │ │ ├── oed__ovl3c_f00_def_blocks.f │ │ │ │ ├── oed__ovl3c_f00_pcgto_block.f │ │ │ │ ├── oed__ovl3c_prepare_ctr.F │ │ │ │ ├── oed__ovl3c_set_abc.f │ │ │ │ ├── oed__ovl3c_set_ijk.f │ │ │ │ ├── oed__ovl3c_set_ijk_triples.f │ │ │ │ ├── oed__ovl_1d_ab_integrals.f │ │ │ │ ├── oed__ovl_1d_derv_integrals.f │ │ │ │ ├── oed__ovl_1d_integrals.f │ │ │ │ ├── oed__ovl_csgto.f │ │ │ │ ├── oed__ovl_derv_csgto.f │ │ │ │ ├── oed__ovl_derv_def_blocks.f │ │ │ │ ├── oed__ovl_derv_int1d_to_00.f │ │ │ │ ├── oed__ovl_derv_int1d_to_a0.f │ │ │ │ ├── oed__ovl_derv_int1d_to_ab.f │ │ │ │ ├── oed__ovl_derv_pcgto_block.f │ │ │ │ ├── oed__ovl_e0_def_blocks.f │ │ │ │ ├── oed__ovl_e0_pcgto_block.f │ │ │ │ ├── oed__ovl_int1d_to_e0.f │ │ │ │ ├── oed__ovl_prepare_ctr.F │ │ │ │ ├── oed__ovl_set_ab.f │ │ │ │ ├── oed__ovl_set_derv_ab.f │ │ │ │ ├── oed__ovl_set_derv_sequence.f │ │ │ │ ├── oed__ovl_set_ij_pairs.f │ │ │ │ ├── oed__print_2ind_batch.f │ │ │ │ ├── oed__print_batch.f │ │ │ │ ├── oed__rys_1_roots_weights.f │ │ │ │ ├── oed__rys_2_roots_weights.f │ │ │ │ ├── oed__rys_3_roots_weights.f │ │ │ │ ├── oed__rys_4_roots_weights.f │ │ │ │ ├── oed__rys_5_roots_weights.f │ │ │ │ ├── oed__rys_roots_weights.f │ │ │ │ ├── oed__rys_x_roots_weights.f │ │ │ │ ├── oed__spherical_transform.f │ │ │ │ ├── oed__transpose_batch.f │ │ │ │ ├── oed__tuning.inc │ │ │ │ ├── oed__xyz_1d_ab_integrals.f │ │ │ │ ├── oed__xyz_1d_derv_integrals.f │ │ │ │ ├── oed__xyz_1d_integrals.f │ │ │ │ ├── oed__xyz_1d_mom_ab_integrals.f │ │ │ │ ├── oed__xyz_1d_ovl_mom_ab_integrals.f │ │ │ │ ├── oed__xyz_csgto.f │ │ │ │ ├── oed__xyz_derv_csgto.f │ │ │ │ ├── oed__xyz_derv_def_blocks.f │ │ │ │ ├── oed__xyz_derv_int1d_to_00.f │ │ │ │ ├── oed__xyz_derv_int1d_to_a0.f │ │ │ │ ├── oed__xyz_derv_int1d_to_ab.f │ │ │ │ ├── oed__xyz_derv_pcgto_block.f │ │ │ │ ├── oed__xyz_e0_def_blocks.f │ │ │ │ ├── oed__xyz_e0_pcgto_block.f │ │ │ │ ├── oed__xyz_init_00_ints.f │ │ │ │ ├── oed__xyz_init_ovrlp.f │ │ │ │ ├── oed__xyz_int1d_to_e0.f │ │ │ │ ├── oed__xyz_mom_integrals.f │ │ │ │ ├── oed__xyz_set_ab.f │ │ │ │ ├── oed__xyz_set_derv_ab.f │ │ │ │ ├── oed__xyz_set_derv_sequence.f │ │ │ │ ├── oed__xyz_to_ry_ab.f │ │ │ │ ├── oed__xyz_to_ry_abc.f │ │ │ │ └── oed__xyz_to_ry_matrix.f │ │ │ ├── qm-generic │ │ │ │ ├── energy_denominator_rhf.F │ │ │ │ ├── energy_numerator_rhf.F │ │ │ │ ├── energy_ty_denominator_rhf.F │ │ │ │ ├── set_ijk_aaa.F │ │ │ │ └── set_ijk_aab.F │ │ │ ├── scf │ │ │ │ ├── a4_david_damp_factor.F │ │ │ │ ├── a4_dscale.F │ │ │ │ ├── a4_get_init_occupation.F │ │ │ │ ├── a4_return_occupation.F │ │ │ │ └── a4_scf_atom.F │ │ │ ├── set_flags2.f │ │ │ ├── sip_interface.hf │ │ │ ├── tests │ │ │ │ ├── fill_block_cyclic.f │ │ │ │ ├── fill_block_sequential.f │ │ │ │ ├── get_and_print_int_array_dummy.F │ │ │ │ ├── get_and_print_mpi_rank.F │ │ │ │ ├── get_and_print_scalar_array_dummy.F │ │ │ │ └── get_scratch_array_dummy.F │ │ │ └── utility │ │ │ │ ├── anti_symm_o.F │ │ │ │ ├── anti_symm_v.F │ │ │ │ ├── compute_diis.F │ │ │ │ ├── diis_setup.F │ │ │ │ ├── eigen_calc.F │ │ │ │ ├── eigen_calc_sqr_inv.F │ │ │ │ ├── form_R.F │ │ │ │ ├── form_diagonal_unit_matrix.F │ │ │ │ ├── gen_eigen_calc.F │ │ │ │ ├── inverse_lu_decomposition.F │ │ │ │ ├── invert_diagonal.F │ │ │ │ ├── invert_diagonal_asym.F │ │ │ │ ├── lu_decomposition.F │ │ │ │ ├── print_block_and_index.F │ │ │ │ ├── remove_diagonal_elements.F │ │ │ │ ├── return_diagonal.F │ │ │ │ ├── return_diagonal_elements.F │ │ │ │ ├── return_sval.F │ │ │ │ └── stripi.F │ │ ├── special_instructions.cpp │ │ └── special_instructions.h │ ├── tensor_algebra │ │ ├── tensor_dil_omp.F90 │ │ └── tensor_ops_c_prototypes.h │ └── worker │ │ ├── fragment_loop_manager.cpp │ │ ├── fragment_loop_manager.h │ │ ├── global_state.cpp │ │ ├── global_state.h │ │ ├── interpreter.cpp │ │ ├── interpreter.h │ │ ├── loop_manager.cpp │ │ ├── loop_manager.h │ │ ├── pardo_loop_factory.cpp │ │ ├── pardo_loop_factory.h │ │ ├── sial_math.cpp │ │ ├── sial_math.h │ │ ├── sial_ops_parallel.cpp │ │ ├── sial_ops_parallel.h │ │ ├── sial_ops_sequential.cpp │ │ ├── sial_ops_sequential.h │ │ ├── sial_printer.cpp │ │ ├── sial_printer.h │ │ ├── siox_reader.cpp │ │ ├── siox_reader.h │ │ ├── tracer.cpp │ │ └── tracer.h └── util │ ├── check_system.cpp │ ├── dump_array_file.cpp │ ├── print_array_info.cpp │ ├── print_init_file.cpp │ ├── print_siptables.cpp │ └── print_worker_checkpoint.cpp ├── test ├── Makefile.am.bak ├── basis_file │ ├── ECPDATA │ └── GENBAS ├── ccsdpt_test.dat ├── cis_test.dat ├── eom_ccsd_water_right_test.dat ├── eom_ccsd_water_test.dat ├── eom_lccd_test.dat ├── eom_lccsd_test.dat ├── eom_mp2_test.dat ├── eom_test.dat ├── eom_water_dimer_test.dat ├── expected_output │ ├── helloworld1.txt │ ├── local_arrays.txt │ ├── local_arrays_wild.txt │ ├── loop_over_simple_indices.txt │ ├── scalar_valued_blocks.txt │ ├── scalars.txt │ ├── static_array_test.txt │ ├── static_array_test2.txt │ ├── tmp │ ├── tmp_arrays.txt │ ├── tmp_arrays.txt_back │ ├── tmp_arrays.txt_back2 │ └── tmp_arrays_2.txt ├── fef_ccpt2_water_test.dat ├── frag_scf_333_test.dat ├── lamccsdpt_test.dat ├── lccd_frozencore_test.dat ├── lccd_test.dat ├── lccsd_test.dat ├── lindep_test.dat ├── mcpt2_222_test.dat ├── mcpt2_HF333_bigtest.dat ├── mcpt2_test.dat ├── mcpt2_water_test.dat ├── rlambda_test.dat ├── scf_rhf_aguess_test.dat ├── scf_uhf_triplet_aguess_test.dat ├── scf_uhfrhf_aguess_test.dat ├── second_ccsdpt_test.dat ├── test_1el_ecp_ints.dat ├── test_basic_qm.cpp ├── test_basic_sial.cpp ├── test_constants.cpp ├── test_constants.h ├── test_contraction_small2.F ├── test_controller.cpp ├── test_controller.h ├── test_controller_parallel.cpp ├── test_controller_parallel.h ├── test_mpi_simple.cpp ├── test_mpi_simple.cpp_old ├── test_mpi_simple.cpp_old2 ├── test_qm.cpp ├── test_qm_aux.cpp ├── test_qm_frag.cpp ├── test_sial.cpp ├── test_simple.cpp ├── test_simple.cpp_old ├── test_transpose4d_op.F ├── test_transpose_op.F └── test_unit.cpp └── tool ├── ctags ├── README └── ctags ├── gtksourceview ├── README └── share │ ├── gtksourceview-3.0 │ └── language-specs │ │ └── sialx.lang │ └── mime │ └── packages │ └── user-extension-sialx.xml └── vim ├── README ├── ftdetect └── sial.vim └── syntax └── sial.vim /.autotools: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/UFParLab/aces4/HEAD/.autotools -------------------------------------------------------------------------------- /.cproject: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/UFParLab/aces4/HEAD/.cproject -------------------------------------------------------------------------------- /.gitignore: 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