├── AUTHORS ├── CONTRIBUTING.md ├── COPYING ├── ChangeLog ├── Makefile.am ├── NEWS ├── README ├── TODO ├── autogen.sh ├── btas ├── array_adaptor.h ├── btas.h ├── corange.h ├── defaults.h ├── error.h ├── generic │ ├── axpy_impl.h │ ├── contract.h │ ├── dot_impl.h │ ├── gemm_impl.h │ ├── gemv_impl.h │ ├── ger_impl.h │ ├── numeric_type.h │ ├── permute.h │ ├── scal_impl.h │ └── tensor_iterator_wrapper.h ├── index_traits.h ├── optimize │ └── contract.h ├── ordinal.h ├── range.h ├── range_iterator.h ├── range_traits.h ├── serialization.h ├── special │ ├── permute.h │ └── reindex.h ├── storage_traits.h ├── tarray.h ├── tensor.h ├── tensor_func.h ├── tensor_traits.h ├── tensorview.h ├── tensorview_iterator.h ├── type_traits.h ├── types.h ├── util │ ├── dot.h │ ├── functional.h │ ├── optional_ptr.h │ ├── resize.h │ └── sequence_adaptor.h └── varray │ ├── allocators.h │ └── varray.h ├── configure.ac ├── docs ├── .buildinfo ├── .nojekyll ├── CNAME ├── _images │ ├── bagel-final.png │ ├── benzene_dimer.png │ ├── benzophenone.png │ ├── benzophenone1.png │ ├── funding.png │ ├── group.jpg │ └── hf-graphene.png ├── _sources │ ├── asd │ │ ├── asd.rst.txt │ │ ├── asd_dmrg.rst.txt │ │ ├── asd_orbopt.rst.txt │ │ ├── dimer.rst.txt │ │ ├── dimer_asd.rst.txt │ │ └── multisite.rst.txt │ ├── author.rst.txt │ ├── ci │ │ ├── ci_methods.rst.txt │ │ ├── fci.rst.txt │ │ ├── rasci.rst.txt │ │ └── zfci.rst.txt │ ├── funding.rst.txt │ ├── grad │ │ ├── dynamics.rst.txt │ │ ├── force.rst.txt │ │ ├── grad.rst.txt │ │ ├── hess.rst.txt │ │ └── methods.rst.txt │ ├── index.rst.txt │ ├── miscellaneous │ │ ├── dyson.rst.txt │ │ ├── localization.rst.txt │ │ ├── misc.rst.txt │ │ ├── molden.rst.txt │ │ ├── moprint.rst.txt │ │ └── save_ref.rst.txt │ ├── molecule │ │ ├── molecule-toc.rst.txt │ │ └── molecule.rst.txt │ ├── multi │ │ ├── casscf.rst.txt │ │ ├── multi.rst.txt │ │ └── zcasscf.rst.txt │ ├── opt │ │ └── optimize.rst.txt │ ├── pt2 │ │ ├── caspt2.rst.txt │ │ ├── mp2.rst.txt │ │ ├── nevpt2.rst.txt │ │ ├── pt2.rst.txt │ │ └── relcaspt2.rst.txt │ ├── quickstart │ │ ├── how_to_run_bagel.rst.txt │ │ ├── installation_guide.rst.txt │ │ └── quickstart.rst.txt │ ├── scf │ │ ├── dhf.rst.txt │ │ ├── hf.rst.txt │ │ └── scf.rst.txt │ ├── smith │ │ ├── caspt2.rst.txt │ │ ├── mrci.rst.txt │ │ ├── relcaspt2.rst.txt │ │ ├── relmrci.rst.txt │ │ └── smith.rst.txt │ ├── supp_info │ │ ├── constants.rst.txt │ │ └── supp_info.rst.txt │ └── user-manual.rst.txt ├── _static │ ├── bagel-final.pdf │ ├── bagel-final.png │ ├── basic.css │ ├── classic.css │ ├── doctools.js │ ├── documentation_options.js │ ├── file.png │ ├── funding.pdf │ ├── funding.png │ ├── group.jpg │ ├── jquery-3.5.1.js │ ├── jquery.js │ ├── language_data.js │ ├── minus.png │ ├── override.css │ ├── plus.png │ ├── pygments.css │ ├── searchtools.js │ ├── sidebar.js │ ├── underscore-1.3.1.js │ └── underscore.js ├── asd │ ├── asd.html │ ├── asd_dmrg.html │ ├── asd_orbopt.html │ ├── dimer.html │ ├── dimer_asd.html │ └── multisite.html ├── author.html ├── ci │ ├── ci_methods.html │ ├── fci.html │ ├── rasci.html │ └── zfci.html ├── funding.html ├── grad │ ├── dynamics.html │ ├── force.html │ ├── grad.html │ ├── hess.html │ └── methods.html ├── index.html ├── miscellaneous │ ├── dyson.html │ ├── localization.html │ ├── misc.html │ ├── molden.html │ ├── moprint.html │ └── save_ref.html ├── molecule │ ├── molecule-toc.html │ └── molecule.html ├── multi │ ├── casscf.html │ ├── multi.html │ └── zcasscf.html ├── objects.inv ├── opt │ └── optimize.html ├── pt2 │ ├── caspt2.html │ ├── mp2.html │ ├── nevpt2.html │ ├── pt2.html │ └── relcaspt2.html ├── quickstart │ ├── how_to_run_bagel.html │ ├── installation_guide.html │ └── quickstart.html ├── scf │ ├── dhf.html │ ├── hf.html │ └── scf.html ├── search.html ├── searchindex.js ├── smith │ ├── caspt2.html │ ├── mrci.html │ ├── relcaspt2.html │ ├── relmrci.html │ └── smith.html ├── supp_info │ ├── constants.html │ └── supp_info.html └── user-manual.html ├── m4 ├── acx_mpi.m4 ├── ax_boost_base.m4 ├── ax_boost_regex.m4 ├── ax_boost_serialization.m4 ├── ax_boost_unit_test_framework.m4 └── ax_cxx_compile_stdcxx_11.m4 ├── src ├── Doxyfile ├── Makefile.am ├── asd │ ├── Makefile.am │ ├── asd.h │ ├── asd_base.cc │ ├── asd_base.h │ ├── asd_cas.cc │ ├── asd_cas.h │ ├── asd_compute.hpp │ ├── asd_compute_diagonal.hpp │ ├── asd_compute_rdm.hpp │ ├── asd_diagonalize.cc │ ├── asd_init.hpp │ ├── asd_modelize.cc │ ├── asd_ras.cc │ ├── asd_ras.h │ ├── asd_rdm.cc │ ├── asd_spin.cc │ ├── asd_spin.h │ ├── asd_spin_coupling.hpp │ ├── construct_asd.cc │ ├── construct_asd.h │ ├── coupling.cc │ ├── coupling.h │ ├── dimer │ │ ├── Makefile.am │ │ ├── dimer.cc │ │ ├── dimer.h │ │ ├── dimer_cispace.h │ │ ├── dimer_jop.cc │ │ ├── dimer_jop.h │ │ ├── dimer_linked.cc │ │ └── dimer_scf.cc │ ├── dimersubspace.h │ ├── dmrg │ │ ├── Makefile.am │ │ ├── asd_dmrg.cc │ │ ├── asd_dmrg.h │ │ ├── asd_dmrg_compute.cc │ │ ├── block_key.h │ │ ├── block_operators.h │ │ ├── block_ops_1.cc │ │ ├── block_ops_2.cc │ │ ├── dmrg_block.cc │ │ ├── dmrg_block.h │ │ ├── form_sigma.cc │ │ ├── form_sigma.h │ │ ├── form_sigma_ci.cc │ │ ├── gamma_forest_asd.h │ │ ├── gamma_forest_prod_asd.cc │ │ ├── gamma_forest_prod_asd.h │ │ ├── gen │ │ │ └── blockops2.py │ │ ├── kronecker.cc │ │ ├── kronecker.h │ │ ├── phi_ijk_lists.cc │ │ ├── phi_ijk_lists.h │ │ ├── phi_k_lists.cc │ │ ├── phi_k_lists.h │ │ ├── product_citask.h │ │ ├── product_civec.cc │ │ ├── product_civec.h │ │ ├── product_denom.cc │ │ ├── product_guess.cc │ │ ├── product_modelci.cc │ │ ├── product_modelci.h │ │ ├── product_rasci.cc │ │ ├── product_rasci.h │ │ ├── rasd.cc │ │ └── rasd.h │ ├── gamma_forest.cc │ ├── gamma_forest.h │ ├── gamma_sq.h │ ├── gamma_task.cc │ ├── gamma_task.h │ ├── gamma_tensor.cc │ ├── gamma_tensor.h │ ├── gamma_tree.cc │ ├── gamma_tree.h │ ├── multisite │ │ ├── Makefile.am │ │ ├── multisite.cc │ │ └── multisite.h │ ├── orbital │ │ ├── Makefile.am │ │ ├── asd_bfgs.cc │ │ ├── asd_bfgs.h │ │ ├── asd_bfgs_denom.cc │ │ ├── asd_bfgs_grad.cc │ │ ├── asd_orbopt.cc │ │ ├── asd_orbopt.h │ │ ├── asd_rotfile.h │ │ ├── construct_asd_orbopt.cc │ │ └── construct_asd_orbopt.h │ └── state_tensor.h ├── bagel.h ├── basis │ ├── 3-21g.json │ ├── 6-31g.json │ ├── Makefile.am │ ├── ano-rcc.json │ ├── aug-cc-pcv5z.json │ ├── aug-cc-pcvdz-dk.json │ ├── aug-cc-pcvdz.json │ ├── aug-cc-pcvqz-dk.json │ ├── aug-cc-pcvqz.json │ ├── aug-cc-pcvtz-dk.json │ ├── aug-cc-pcvtz.json │ ├── aug-cc-pv5z-jkfit.json │ ├── aug-cc-pv5z.json │ ├── aug-cc-pv6z.json │ ├── aug-cc-pvdz-jkfit.json │ ├── aug-cc-pvdz.json │ ├── aug-cc-pvqz-jkfit.json │ ├── aug-cc-pvqz.json │ ├── aug-cc-pvtz-jkfit.json │ ├── aug-cc-pvtz.json │ ├── aug-cc-pwcv5z.json │ ├── aug-cc-pwcvdz.json │ ├── aug-cc-pwcvqz.json │ ├── aug-cc-pwcvtz.json │ ├── cc-pcv5z.json │ ├── cc-pcvdz.json │ ├── cc-pcvqz.json │ ├── cc-pcvtz.json │ ├── cc-pv5z-jkfit.json │ ├── cc-pv5z-ri.json │ ├── cc-pv5z.json │ ├── cc-pv6z.json │ ├── cc-pvdz-dk.json │ ├── cc-pvdz-jkfit.json │ ├── cc-pvdz-ri.json │ ├── cc-pvdz.json │ ├── cc-pvqz-jkfit.json │ ├── cc-pvqz-ri.json │ ├── cc-pvqz.json │ ├── cc-pvtz-dk.json │ ├── cc-pvtz-jkfit.json │ ├── cc-pvtz-ri.json │ ├── cc-pvtz.json │ ├── complete.json │ ├── d-aug-cc-pv5z.json │ ├── d-aug-cc-pvdz.json │ ├── d-aug-cc-pvqz.json │ ├── d-aug-cc-pvtz.json │ ├── def2-SVP-2c-ecp.json │ ├── def2-SVP-ecp.json │ ├── ecp10mdf.json │ ├── ecp28mdf.json │ ├── ecp46mdf.json │ ├── ecp60mdf.json │ ├── ecp78mdf.json │ ├── lanl2dz-ecp.json │ ├── qzvpp-jkfit.json │ ├── qzvpp.json │ ├── source │ │ ├── 3-21g │ │ ├── 6-31g │ │ ├── ano-rcc │ │ ├── aug-cc-pv5z │ │ ├── aug-cc-pv5z-jkfit │ │ ├── aug-cc-pv6z │ │ ├── aug-cc-pvdz │ │ ├── aug-cc-pvdz-jkfit │ │ ├── aug-cc-pvqz │ │ ├── aug-cc-pvqz-jkfit │ │ ├── aug-cc-pvtz │ │ ├── aug-cc-pvtz-jkfit │ │ ├── cc-pv5z │ │ ├── cc-pv5z-jkfit │ │ ├── cc-pv5z-ri │ │ ├── cc-pv6z │ │ ├── cc-pvdz │ │ ├── cc-pvdz-jkfit │ │ ├── cc-pvdz-ri │ │ ├── cc-pvqz │ │ ├── cc-pvqz-jkfit │ │ ├── cc-pvqz-ri │ │ ├── cc-pvtz │ │ ├── cc-pvtz-jkfit │ │ ├── cc-pvtz-ri │ │ ├── convert.py │ │ ├── qzvpp │ │ ├── qzvpp-jkfit │ │ ├── sto-3g │ │ ├── svp │ │ ├── svp-jkfit │ │ ├── turbomole.py │ │ ├── tzvpp │ │ ├── tzvpp-jkfit │ │ └── uncontract.py │ ├── sto-3g.json │ ├── svp-jkfit.json │ ├── svp.json │ ├── tzvpp-jkfit.json │ └── tzvpp.json ├── ci │ ├── Makefile.am │ ├── ciutil │ │ ├── Makefile.am │ │ ├── bitutil.h │ │ ├── ciblock.h │ │ ├── cistring.cc │ │ ├── cistring.h │ │ ├── cistringmap.h │ │ ├── cistringset.cc │ │ ├── cistringset.h │ │ ├── cistringspace.h │ │ ├── citraits.h │ │ ├── determinants_base.cc │ │ └── determinants_base.h │ ├── fci │ │ ├── Makefile.am │ │ ├── citask.h │ │ ├── civec.cc │ │ ├── civec.h │ │ ├── determinants.cc │ │ ├── determinants.h │ │ ├── dist_form_sigma.cc │ │ ├── dist_form_sigma.h │ │ ├── distcivec.cc │ │ ├── distcivec.h │ │ ├── distfci.cc │ │ ├── distfci.h │ │ ├── distfci_ab.h │ │ ├── distfci_bb.h │ │ ├── distfci_rdm.cc │ │ ├── dvec.cc │ │ ├── dvec.h │ │ ├── dvector_base.h │ │ ├── fci.cc │ │ ├── fci.h │ │ ├── fci_base.cc │ │ ├── fci_base.h │ │ ├── fci_io.cc │ │ ├── fci_rdm.cc │ │ ├── fci_rdm_alpha.cc │ │ ├── fci_rdmderiv.cc │ │ ├── harrison.h │ │ ├── harrison_compute.cc │ │ ├── harrison_denom.cc │ │ ├── hzdenomtask.h │ │ ├── hztasks.h │ │ ├── knowles.h │ │ ├── knowles_compute.cc │ │ ├── knowles_denom.cc │ │ ├── modelci.cc │ │ ├── modelci.h │ │ ├── mofile.cc │ │ ├── mofile.h │ │ ├── prop1etask.h │ │ ├── space.cc │ │ ├── space.h │ │ ├── space_base.cc │ │ └── space_base.h │ ├── ras │ │ ├── Makefile.am │ │ ├── apply_block.h │ │ ├── apply_operator.cc │ │ ├── apply_operator.h │ │ ├── civec_spinop.cc │ │ ├── civec_spinop.h │ │ ├── civector.cc │ │ ├── civector.h │ │ ├── civector_base.h │ │ ├── civector_impl.cc │ │ ├── civector_impl.h │ │ ├── denomtask.h │ │ ├── determinants.cc │ │ ├── determinants.h │ │ ├── form_sigma.cc │ │ ├── form_sigma.h │ │ ├── ras_space.h │ │ ├── rasci.cc │ │ ├── rasci.h │ │ ├── rasci_denom.cc │ │ ├── sparse_ij.cc │ │ └── sparse_ij.h │ └── zfci │ │ ├── Makefile.am │ │ ├── fci_london.cc │ │ ├── fci_london.h │ │ ├── jop_london.cc │ │ ├── jop_london.h │ │ ├── reldvec.cc │ │ ├── reldvec.h │ │ ├── relfci.cc │ │ ├── relfci.h │ │ ├── reljop.cc │ │ ├── reljop.h │ │ ├── relspace.cc │ │ ├── relspace.h │ │ ├── zharrison.cc │ │ ├── zharrison.h │ │ ├── zharrison_compute.cc │ │ ├── zharrison_denom.cc │ │ ├── zharrison_io.cc │ │ ├── zharrison_parallel.cc │ │ ├── zharrison_rdm.cc │ │ ├── zmofile.cc │ │ └── zmofile.h ├── df │ ├── Makefile.am │ ├── breit2index.cc │ ├── breit2index.h │ ├── complexdf.cc │ ├── complexdf.h │ ├── complexdf_base.cc │ ├── complexdf_base.h │ ├── complexdfinttask.h │ ├── df.cc │ ├── df.h │ ├── dfblock.cc │ ├── dfblock.h │ ├── dfdistt.cc │ ├── dfdistt.h │ ├── dfinttask.h │ ├── dfinttask_old.h │ ├── paralleldf.cc │ ├── paralleldf.h │ ├── relcdmatrix.cc │ ├── relcdmatrix.h │ ├── reldf.cc │ ├── reldf.h │ ├── reldfbase.h │ ├── reldffull.cc │ ├── reldffull.h │ ├── reldffullt.cc │ ├── reldffullt.h │ ├── reldfhalf.cc │ └── reldfhalf.h ├── global.h ├── grad │ ├── Makefile.am │ ├── cpcasscf.cc │ ├── cpcasscf.h │ ├── cphf.cc │ ├── cphf.h │ ├── dkhgrad.cc │ ├── dkhgrad.h │ ├── finite.cc │ ├── finite.h │ ├── force.cc │ ├── force.h │ ├── gradeval.cc │ ├── gradeval.h │ ├── gradeval_base.cc │ ├── gradeval_base.h │ ├── gradinfo.h │ ├── gradtask.cc │ ├── gradtask.hpp │ ├── hess.cc │ ├── hess.h │ └── nacmtype.h ├── integral │ ├── Makefile.am │ ├── _carsph_00.cc │ ├── _carsph_10.cc │ ├── _carsph_11.cc │ ├── _carsph_20.cc │ ├── _carsph_21.cc │ ├── _carsph_22.cc │ ├── _carsph_30.cc │ ├── _carsph_31.cc │ ├── _carsph_32.cc │ ├── _carsph_33.cc │ ├── _carsph_40.cc │ ├── _carsph_41.cc │ ├── _carsph_42.cc │ ├── _carsph_43.cc │ ├── _carsph_44.cc │ ├── _carsph_50.cc │ ├── _carsph_51.cc │ ├── _carsph_52.cc │ ├── _carsph_53.cc │ ├── _carsph_54.cc │ ├── _carsph_55.cc │ ├── _carsph_60.cc │ ├── _carsph_61.cc │ ├── _carsph_62.cc │ ├── _carsph_63.cc │ ├── _carsph_64.cc │ ├── _carsph_65.cc │ ├── _carsph_66.cc │ ├── _carsph_70.cc │ ├── _carsph_71.cc │ ├── _carsph_72.cc │ ├── _carsph_73.cc │ ├── _carsph_74.cc │ ├── _carsph_75.cc │ ├── _carsph_76.cc │ ├── _carsph_77.cc │ ├── _hrr_20_11.cc │ ├── _hrr_30_21.cc │ ├── _hrr_40_22.cc │ ├── _hrr_40_31.cc │ ├── _hrr_50_32.cc │ ├── _hrr_50_41.cc │ ├── _hrr_60_33.cc │ ├── _hrr_60_42.cc │ ├── _hrr_60_51.cc │ ├── _hrr_70_43.cc │ ├── _hrr_70_52.cc │ ├── _hrr_70_61.cc │ ├── _hrr_80_44.cc │ ├── _hrr_80_53.cc │ ├── _hrr_80_62.cc │ ├── _hrr_80_71.cc │ ├── _hrr_90_54.cc │ ├── _hrr_90_63.cc │ ├── _hrr_90_72.cc │ ├── _hrr_a0_55.cc │ ├── _hrr_a0_64.cc │ ├── _hrr_a0_73.cc │ ├── _hrr_b0_65.cc │ ├── _hrr_b0_74.cc │ ├── _hrr_c0_66.cc │ ├── _hrr_c0_75.cc │ ├── _hrr_d0_76.cc │ ├── _hrr_e0_77.cc │ ├── carsph_gen │ │ ├── carsph_gen.cc │ │ └── mpreal.h │ ├── carsphlist.cc │ ├── carsphlist.h │ ├── compos │ │ ├── complexangmombatch.cc │ │ ├── complexangmombatch.h │ │ ├── complexkineticbatch.cc │ │ ├── complexkineticbatch.h │ │ ├── complexmomentumbatch.cc │ │ ├── complexmomentumbatch.h │ │ ├── complexoverlapbatch.cc │ │ ├── complexoverlapbatch.h │ │ ├── covrr.cc │ │ ├── point_complexmomentumbatch.cc │ │ ├── point_complexmomentumbatch.h │ │ ├── point_complexoverlapbatch.cc │ │ └── point_complexoverlapbatch.h │ ├── comprys │ │ ├── _complex_eriroot_1.cc │ │ ├── _complex_eriroot_10.cc │ │ ├── _complex_eriroot_11.cc │ │ ├── _complex_eriroot_12.cc │ │ ├── _complex_eriroot_13.cc │ │ ├── _complex_eriroot_2.cc │ │ ├── _complex_eriroot_3.cc │ │ ├── _complex_eriroot_4.cc │ │ ├── _complex_eriroot_5.cc │ │ ├── _complex_eriroot_6.cc │ │ ├── _complex_eriroot_7.cc │ │ ├── _complex_eriroot_8.cc │ │ ├── _complex_eriroot_9.cc │ │ ├── ccompute.cc │ │ ├── comperirootlist.h │ │ ├── complexeribatch.cc │ │ ├── complexeribatch.h │ │ ├── complexmixederibatch.cc │ │ ├── complexmixederibatch.h │ │ ├── complexnaibatch.cc │ │ ├── complexnaibatch.h │ │ ├── complexsmalleribatch.cc │ │ ├── complexsmalleribatch.h │ │ ├── cvrr.cc │ │ └── interpolate │ │ │ ├── complex_main.cc │ │ │ ├── complex_rys_gmp.cc │ │ │ ├── gmp_macros.h │ │ │ ├── make.sh │ │ │ └── mpreal.h │ ├── csort.cc │ ├── csort_sph.cc │ ├── ecp │ │ ├── _sphusp_0.cc │ │ ├── _sphusp_1.cc │ │ ├── _sphusp_10.cc │ │ ├── _sphusp_2.cc │ │ ├── _sphusp_3.cc │ │ ├── _sphusp_4.cc │ │ ├── _sphusp_5.cc │ │ ├── _sphusp_6.cc │ │ ├── _sphusp_7.cc │ │ ├── _sphusp_8.cc │ │ ├── _sphusp_9.cc │ │ ├── angularbatch.cc │ │ ├── angularbatch.h │ │ ├── carsph │ │ │ ├── carsph_tab.cc │ │ │ └── make.sh │ │ ├── ecpbatch.cc │ │ ├── ecpbatch.h │ │ ├── radial.cc │ │ ├── radial.h │ │ ├── soangularbatch.cc │ │ ├── soangularbatch.h │ │ ├── soecpbatch.cc │ │ ├── soecpbatch.h │ │ ├── sphusp_gen │ │ │ ├── make.sh │ │ │ └── sphusp_gen.cc │ │ ├── sphusplist.h │ │ ├── test │ │ │ ├── 1c-ECP │ │ │ │ ├── ecp_au.json │ │ │ │ ├── ecp_cu.json │ │ │ │ ├── ecp_cuh.json │ │ │ │ ├── ecp_cuh2.json │ │ │ │ └── ecp_zn.json │ │ │ └── 2c-ECP │ │ │ │ ├── ecp_au.json │ │ │ │ ├── ecp_bif3.json │ │ │ │ ├── ecp_cu.json │ │ │ │ ├── ecp_cuh.json │ │ │ │ ├── ecp_cuh2.json │ │ │ │ ├── ecp_i.json │ │ │ │ ├── ecp_i2.json │ │ │ │ ├── ecp_k.json │ │ │ │ ├── ecp_u.json │ │ │ │ └── ecp_uf6.json │ │ ├── testcode │ │ │ ├── ang_proj │ │ │ │ ├── main.cc │ │ │ │ ├── make.sh │ │ │ │ ├── mpreal.h │ │ │ │ ├── proj.h │ │ │ │ ├── radial.h │ │ │ │ └── test.h │ │ │ ├── angular │ │ │ │ ├── cartgauss.h │ │ │ │ ├── main.cc │ │ │ │ └── make.sh │ │ │ ├── fmlm │ │ │ │ ├── main.cc │ │ │ │ └── make.sh │ │ │ └── sointegral │ │ │ │ ├── cartgauss.h │ │ │ │ ├── main.cc │ │ │ │ ├── make.sh │ │ │ │ ├── radialquad.h │ │ │ │ └── so.h │ │ ├── wigner3j.h │ │ └── wigner3j_gen │ │ │ ├── make.sh │ │ │ ├── mpreal.h │ │ │ └── wigner3j_gen.cc │ ├── hrr_gen │ │ ├── angular_index.cc │ │ ├── angular_index.h │ │ ├── hrr_template.cc │ │ └── main.cc │ ├── hrrlist.cc │ ├── hrrlist.h │ ├── integral.h │ ├── libint │ │ ├── glibint.cc │ │ ├── glibint.h │ │ ├── libint.cc │ │ └── libint.h │ ├── os │ │ ├── angmombatch.cc │ │ ├── angmombatch.h │ │ ├── gkcompute.cc │ │ ├── gkineticbatch.h │ │ ├── gmcompute.cc │ │ ├── gmomentbatch.h │ │ ├── gocompute.cc │ │ ├── goverlapbatch.h │ │ ├── kineticbatch.cc │ │ ├── kineticbatch.h │ │ ├── mmbatch.cc │ │ ├── mmbatch.h │ │ ├── momentumbatch.cc │ │ ├── momentumbatch.h │ │ ├── multipolebatch.cc │ │ ├── multipolebatch.h │ │ ├── multipolebatch_base.cc │ │ ├── multipolebatch_base.h │ │ ├── osintegral.cc │ │ ├── osintegral.h │ │ ├── overlapbatch.cc │ │ ├── overlapbatch.h │ │ ├── ovrr.cc │ │ ├── point_overlapbatch.cc │ │ ├── point_overlapbatch.h │ │ ├── sphmmbatch.cc │ │ └── sphmmbatch.h │ ├── rys │ │ ├── _breitroot_1.cc │ │ ├── _breitroot_10.cc │ │ ├── _breitroot_11.cc │ │ ├── _breitroot_12.cc │ │ ├── _breitroot_13.cc │ │ ├── _breitroot_2.cc │ │ ├── _breitroot_3.cc │ │ ├── _breitroot_4.cc │ │ ├── _breitroot_5.cc │ │ ├── _breitroot_6.cc │ │ ├── _breitroot_7.cc │ │ ├── _breitroot_8.cc │ │ ├── _breitroot_9.cc │ │ ├── _bvrr_drv.h │ │ ├── _eriroot_1.cc │ │ ├── _eriroot_10.cc │ │ ├── _eriroot_11.cc │ │ ├── _eriroot_12.cc │ │ ├── _eriroot_13.cc │ │ ├── _eriroot_14.cc │ │ ├── _eriroot_15.cc │ │ ├── _eriroot_16.cc │ │ ├── _eriroot_17.cc │ │ ├── _eriroot_18.cc │ │ ├── _eriroot_19.cc │ │ ├── _eriroot_2.cc │ │ ├── _eriroot_20.cc │ │ ├── _eriroot_21.cc │ │ ├── _eriroot_22.cc │ │ ├── _eriroot_23.cc │ │ ├── _eriroot_24.cc │ │ ├── _eriroot_25.cc │ │ ├── _eriroot_26.cc │ │ ├── _eriroot_27.cc │ │ ├── _eriroot_28.cc │ │ ├── _eriroot_29.cc │ │ ├── _eriroot_3.cc │ │ ├── _eriroot_30.cc │ │ ├── _eriroot_31.cc │ │ ├── _eriroot_32.cc │ │ ├── _eriroot_33.cc │ │ ├── _eriroot_34.cc │ │ ├── _eriroot_35.cc │ │ ├── _eriroot_36.cc │ │ ├── _eriroot_37.cc │ │ ├── _eriroot_38.cc │ │ ├── _eriroot_39.cc │ │ ├── _eriroot_4.cc │ │ ├── _eriroot_40.cc │ │ ├── _eriroot_41.cc │ │ ├── _eriroot_42.cc │ │ ├── _eriroot_43.cc │ │ ├── _eriroot_44.cc │ │ ├── _eriroot_45.cc │ │ ├── _eriroot_46.cc │ │ ├── _eriroot_47.cc │ │ ├── _eriroot_48.cc │ │ ├── _eriroot_49.cc │ │ ├── _eriroot_5.cc │ │ ├── _eriroot_50.cc │ │ ├── _eriroot_6.cc │ │ ├── _eriroot_7.cc │ │ ├── _eriroot_8.cc │ │ ├── _eriroot_9.cc │ │ ├── _gvrr_drv.h │ │ ├── _r2root_1.cc │ │ ├── _r2root_10.cc │ │ ├── _r2root_11.cc │ │ ├── _r2root_12.cc │ │ ├── _r2root_13.cc │ │ ├── _r2root_2.cc │ │ ├── _r2root_3.cc │ │ ├── _r2root_4.cc │ │ ├── _r2root_5.cc │ │ ├── _r2root_6.cc │ │ ├── _r2root_7.cc │ │ ├── _r2root_8.cc │ │ ├── _r2root_9.cc │ │ ├── _s2vrr_drv.h │ │ ├── _spin2root_1.cc │ │ ├── _spin2root_10.cc │ │ ├── _spin2root_11.cc │ │ ├── _spin2root_12.cc │ │ ├── _spin2root_13.cc │ │ ├── _spin2root_2.cc │ │ ├── _spin2root_3.cc │ │ ├── _spin2root_4.cc │ │ ├── _spin2root_5.cc │ │ ├── _spin2root_6.cc │ │ ├── _spin2root_7.cc │ │ ├── _spin2root_8.cc │ │ ├── _spin2root_9.cc │ │ ├── _svrr_drv.h │ │ ├── _vrr.h │ │ ├── _vrr_drv.h │ │ ├── bcompute.cc │ │ ├── breitbatch.cc │ │ ├── breitbatch.h │ │ ├── breitrootlist.h │ │ ├── bvrr.cc │ │ ├── bvrr_optim.cc │ │ ├── compute.cc │ │ ├── coulombbatch_base.cc │ │ ├── coulombbatch_base.h │ │ ├── coulombbatch_energy.cc │ │ ├── coulombbatch_energy.h │ │ ├── eribatch.cc │ │ ├── eribatch.h │ │ ├── eribatch_base.cc │ │ ├── eribatch_base.h │ │ ├── erirootlist.h │ │ ├── gcompute.cc │ │ ├── gnaibatch.cc │ │ ├── gnaibatch.h │ │ ├── gncompute.cc │ │ ├── gradbatch.cc │ │ ├── gradbatch.h │ │ ├── gsmalleribatch.cc │ │ ├── gsmalleribatch.h │ │ ├── gsmallnaibatch.cc │ │ ├── gsmallnaibatch.h │ │ ├── gvrr.cc │ │ ├── inline.h │ │ ├── int2d.h │ │ ├── interpolate │ │ │ ├── gmp_macros.h │ │ │ ├── main.cc │ │ │ ├── make.sh │ │ │ ├── mpreal.h │ │ │ └── rys_gmp.cc │ │ ├── mixederibatch.cc │ │ ├── mixederibatch.h │ │ ├── naibatch.cc │ │ ├── naibatch.h │ │ ├── r0batch.cc │ │ ├── r0batch.h │ │ ├── r1batch.cc │ │ ├── r1batch.h │ │ ├── r2batch.cc │ │ ├── r2batch.h │ │ ├── r2rootlist.h │ │ ├── rnbatch.h │ │ ├── rysintegral.cc │ │ ├── rysintegral.h │ │ ├── s2vrr.cc │ │ ├── scaledata.h │ │ ├── scompute.cc │ │ ├── sinline.h │ │ ├── slaterbatch.cc │ │ ├── slaterbatch.h │ │ ├── smalleribatch.cc │ │ ├── smalleribatch.h │ │ ├── spin2rootlist.h │ │ ├── spindipolebatch.cc │ │ ├── spindipolebatch.h │ │ ├── svrr.cc │ │ ├── svrr_optim.cc │ │ ├── usvrr.cc │ │ ├── usvrr_optim.cc │ │ ├── vrr.cc │ │ ├── vrr_gen │ │ │ ├── bgen.py │ │ │ ├── cgen.py │ │ │ ├── gen.py │ │ │ ├── ggen.py │ │ │ ├── s2gen.py │ │ │ ├── sgen.py │ │ │ └── usgen.py │ │ └── vrr_optim.cc │ ├── smallints1e.h │ ├── smallints1e_general.h │ ├── smallints1e_london.h │ ├── sort.cc │ ├── sort_gen │ │ ├── cmain.cc │ │ └── main.cc │ ├── sort_sph.cc │ ├── sortlist.cc │ └── sortlist.h ├── main.cc ├── mat1e │ ├── Makefile.am │ ├── angmom.cc │ ├── angmom.h │ ├── cap.cc │ ├── cap.h │ ├── dipolematrix.cc │ ├── dipolematrix.h │ ├── dkhcore.cc │ ├── dkhcore.h │ ├── fermicontact.cc │ ├── fermicontact.h │ ├── giao │ │ ├── angmom_london.cc │ │ ├── angmom_london.h │ │ ├── relhcore_london.cc │ │ ├── relhcore_london.h │ │ ├── reloverlap_london.cc │ │ ├── reloverlap_london.h │ │ ├── small1e_london.cc │ │ ├── small1e_london.h │ │ ├── zhcore.cc │ │ ├── zhcore.h │ │ ├── zkinetic.cc │ │ ├── zkinetic.h │ │ ├── zoverlap.cc │ │ └── zoverlap.h │ ├── hcore.cc │ ├── hcore.h │ ├── hso.h │ ├── kinetic.cc │ ├── kinetic.h │ ├── matrix1e.cc │ ├── matrix1e.h │ ├── matrix1earray.h │ ├── mixedbasis.h │ ├── nai.cc │ ├── nai.h │ ├── overlap.cc │ ├── overlap.h │ ├── rel │ │ ├── breitint.cc │ │ ├── breitint.h │ │ ├── reldipole.cc │ │ ├── reldipole.h │ │ ├── relhcore.cc │ │ ├── relhcore.h │ │ ├── reloverlap.cc │ │ ├── reloverlap.h │ │ ├── small1e.cc │ │ ├── small1e.h │ │ ├── small1e_general.h │ │ ├── spinint.cc │ │ └── spinint.h │ ├── sohcore.cc │ ├── sohcore.h │ ├── spindipole.cc │ └── spindipole.h ├── molecule │ ├── Makefile.am │ ├── atom.cc │ ├── atom.h │ ├── carsph_shell.h │ ├── ecp.cc │ ├── ecp.h │ ├── molecule.cc │ ├── molecule.h │ ├── molecule_connect.h │ ├── moment_compute.cc │ ├── moment_compute.h │ ├── petite.cc │ ├── petite.h │ ├── shell.cc │ ├── shell.h │ ├── shell_base.cc │ ├── shell_base.h │ ├── shellecp.cc │ ├── shellecp.h │ ├── shellpair.cc │ ├── shellpair.h │ └── soecp.h ├── multi │ ├── Makefile.am │ ├── casscf │ │ ├── Makefile.am │ │ ├── casgrad.cc │ │ ├── casnoopt.h │ │ ├── casscf.cc │ │ ├── casscf.h │ │ ├── cassecond.cc │ │ ├── cassecond.h │ │ ├── qvec.cc │ │ ├── qvec.h │ │ ├── rotfile.cc │ │ └── rotfile.h │ └── zcasscf │ │ ├── Makefile.am │ │ ├── zcasnoopt.cc │ │ ├── zcasnoopt.h │ │ ├── zcasscf.cc │ │ ├── zcasscf.h │ │ ├── zcassecond.cc │ │ ├── zcassecond.h │ │ ├── zcassecond_compute.cc │ │ ├── zqvec.cc │ │ └── zqvec.h ├── opt │ ├── Makefile.am │ ├── compute_mep.cc │ ├── compute_opt.cc │ ├── constraint.cc │ ├── constraint.h │ ├── get_grad.cc │ ├── opt.cc │ ├── opt.h │ ├── optimize.cc │ ├── optimize.h │ ├── optinfo.h │ ├── qmmm.cc │ ├── qmmm.h │ └── update.cc ├── prop │ ├── Makefile.am │ ├── current.cc │ ├── current.h │ ├── hyperfine.cc │ ├── hyperfine.h │ ├── momentum.cc │ ├── momentum.h │ ├── momentum_london.cc │ ├── momentum_london.h │ ├── momentum_point.cc │ ├── momentum_point.h │ ├── moprint.cc │ ├── moprint.h │ ├── multipole.cc │ ├── multipole.h │ ├── overlap_point.cc │ ├── overlap_point.h │ ├── pseudospin │ │ ├── pseudospin.cc │ │ ├── pseudospin.h │ │ └── stevensop.cc │ ├── sphmultipole.cc │ └── sphmultipole.h ├── pt2 │ ├── Makefile.am │ ├── dmp2 │ │ ├── dmp2.cc │ │ └── dmp2.h │ ├── mp2 │ │ ├── mp2.cc │ │ ├── mp2.h │ │ ├── mp2accum.h │ │ ├── mp2cache.cc │ │ ├── mp2cache.h │ │ ├── mp2grad.cc │ │ └── mp2grad.h │ └── nevpt2 │ │ ├── nevpt2.cc │ │ ├── nevpt2.h │ │ ├── nevpt2_mat.cpp │ │ └── nevpt2_rdm.cpp ├── response │ ├── Makefile.am │ ├── cis.cc │ └── cis.h ├── run_bagel.cc ├── scf │ ├── Makefile.am │ ├── atomicdensities.cc │ ├── atomicdensities.h │ ├── dhf │ │ ├── dfock.cc │ │ ├── dfock.h │ │ ├── dirac.cc │ │ ├── dirac.h │ │ ├── diracgrad.cc │ │ └── population_analysis.h │ ├── fmm │ │ ├── box.cc │ │ ├── box.h │ │ ├── fmm.cc │ │ └── fmm.h │ ├── giaohf │ │ ├── fock_london.cc │ │ ├── fock_london.h │ │ ├── rhf_london.cc │ │ └── rhf_london.h │ ├── hf │ │ ├── fock.cc │ │ ├── fock.h │ │ ├── fock_base.cc │ │ ├── fock_base.h │ │ ├── rhf.cc │ │ ├── rhf.h │ │ ├── rohf.cc │ │ ├── rohf.h │ │ ├── uhf.cc │ │ └── uhf.h │ ├── ks │ │ ├── dftgrid.cc │ │ ├── dftgrid.h │ │ ├── grid.cc │ │ ├── grid.h │ │ ├── ks.cc │ │ ├── ks.h │ │ ├── lebedev.cc │ │ ├── lebedevlist.h │ │ └── xcfunc.h │ ├── levelshift.h │ ├── scf_base.cc │ ├── scf_base.h │ ├── slater2e.cc │ └── sohf │ │ ├── sofock.cc │ │ ├── sofock.h │ │ ├── soscf.cc │ │ └── soscf.h ├── smith │ ├── Makefile.am │ ├── casa │ │ ├── CASA.cc │ │ ├── CASA.h │ │ ├── CASA_gamma.cc │ │ ├── CASA_gen1.cc │ │ ├── CASA_gen2.cc │ │ ├── CASA_gen3.cc │ │ ├── CASA_gen4.cc │ │ ├── CASA_gen5.cc │ │ ├── CASA_gen6.cc │ │ ├── CASA_residualq.cc │ │ ├── CASA_sourceq.cc │ │ ├── CASA_tasks.h │ │ ├── CASA_tasks1.cc │ │ ├── CASA_tasks1.h │ │ ├── CASA_tasks2.cc │ │ ├── CASA_tasks2.h │ │ ├── CASA_tasks3.cc │ │ ├── CASA_tasks3.h │ │ ├── CASA_tasks4.cc │ │ ├── CASA_tasks4.h │ │ ├── CASA_tasks5.cc │ │ ├── CASA_tasks5.h │ │ ├── CASA_tasks6.cc │ │ └── CASA_tasks6.h │ ├── caspt2 │ │ ├── CASPT2.cc │ │ ├── CASPT2.h │ │ ├── CASPT2_contract.cc │ │ ├── CASPT2_deciq.cc │ │ ├── CASPT2_density1q.cc │ │ ├── CASPT2_density2q.cc │ │ ├── CASPT2_densityq.cc │ │ ├── CASPT2_gamma.cc │ │ ├── CASPT2_gen1.cc │ │ ├── CASPT2_gen10.cc │ │ ├── CASPT2_gen11.cc │ │ ├── CASPT2_gen12.cc │ │ ├── CASPT2_gen13.cc │ │ ├── CASPT2_gen14.cc │ │ ├── CASPT2_gen15.cc │ │ ├── CASPT2_gen16.cc │ │ ├── CASPT2_gen2.cc │ │ ├── CASPT2_gen3.cc │ │ ├── CASPT2_gen4.cc │ │ ├── CASPT2_gen5.cc │ │ ├── CASPT2_gen6.cc │ │ ├── CASPT2_gen7.cc │ │ ├── CASPT2_gen8.cc │ │ ├── CASPT2_gen9.cc │ │ ├── CASPT2_normq.cc │ │ ├── CASPT2_residualq.cc │ │ ├── CASPT2_sourceq.cc │ │ ├── CASPT2_tasks.h │ │ ├── CASPT2_tasks1.cc │ │ ├── CASPT2_tasks1.h │ │ ├── CASPT2_tasks10.cc │ │ ├── CASPT2_tasks10.h │ │ ├── CASPT2_tasks11.cc │ │ ├── CASPT2_tasks11.h │ │ ├── CASPT2_tasks12.cc │ │ ├── CASPT2_tasks12.h │ │ ├── CASPT2_tasks13.cc │ │ ├── CASPT2_tasks13.h │ │ ├── CASPT2_tasks14.cc │ │ ├── CASPT2_tasks14.h │ │ ├── CASPT2_tasks15.cc │ │ ├── CASPT2_tasks15.h │ │ ├── CASPT2_tasks16.cc │ │ ├── CASPT2_tasks16.h │ │ ├── CASPT2_tasks2.cc │ │ ├── CASPT2_tasks2.h │ │ ├── CASPT2_tasks3.cc │ │ ├── CASPT2_tasks3.h │ │ ├── CASPT2_tasks4.cc │ │ ├── CASPT2_tasks4.h │ │ ├── CASPT2_tasks5.cc │ │ ├── CASPT2_tasks5.h │ │ ├── CASPT2_tasks6.cc │ │ ├── CASPT2_tasks6.h │ │ ├── CASPT2_tasks7.cc │ │ ├── CASPT2_tasks7.h │ │ ├── CASPT2_tasks8.cc │ │ ├── CASPT2_tasks8.h │ │ ├── CASPT2_tasks9.cc │ │ ├── CASPT2_tasks9.h │ │ ├── MSCASPT2.cc │ │ ├── MSCASPT2.h │ │ ├── MSCASPT2_contract.cc │ │ ├── MSCASPT2_deci2q.cc │ │ ├── MSCASPT2_deci3q.cc │ │ ├── MSCASPT2_deci4q.cc │ │ ├── MSCASPT2_deciq.cc │ │ ├── MSCASPT2_density1q.cc │ │ ├── MSCASPT2_density2q.cc │ │ ├── MSCASPT2_densityq.cc │ │ ├── MSCASPT2_gamma.cc │ │ ├── MSCASPT2_gen1.cc │ │ ├── MSCASPT2_gen10.cc │ │ ├── MSCASPT2_gen11.cc │ │ ├── MSCASPT2_gen12.cc │ │ ├── MSCASPT2_gen2.cc │ │ ├── MSCASPT2_gen3.cc │ │ ├── MSCASPT2_gen4.cc │ │ ├── MSCASPT2_gen5.cc │ │ ├── MSCASPT2_gen6.cc │ │ ├── MSCASPT2_gen7.cc │ │ ├── MSCASPT2_gen8.cc │ │ ├── MSCASPT2_gen9.cc │ │ ├── MSCASPT2_shift.cc │ │ ├── MSCASPT2_tasks.h │ │ ├── MSCASPT2_tasks1.cc │ │ ├── MSCASPT2_tasks1.h │ │ ├── MSCASPT2_tasks10.cc │ │ ├── MSCASPT2_tasks10.h │ │ ├── MSCASPT2_tasks11.cc │ │ ├── MSCASPT2_tasks11.h │ │ ├── MSCASPT2_tasks12.cc │ │ ├── MSCASPT2_tasks12.h │ │ ├── MSCASPT2_tasks2.cc │ │ ├── MSCASPT2_tasks2.h │ │ ├── MSCASPT2_tasks3.cc │ │ ├── MSCASPT2_tasks3.h │ │ ├── MSCASPT2_tasks4.cc │ │ ├── MSCASPT2_tasks4.h │ │ ├── MSCASPT2_tasks5.cc │ │ ├── MSCASPT2_tasks5.h │ │ ├── MSCASPT2_tasks6.cc │ │ ├── MSCASPT2_tasks6.h │ │ ├── MSCASPT2_tasks7.cc │ │ ├── MSCASPT2_tasks7.h │ │ ├── MSCASPT2_tasks8.cc │ │ ├── MSCASPT2_tasks8.h │ │ ├── MSCASPT2_tasks9.cc │ │ ├── MSCASPT2_tasks9.h │ │ ├── SPCASPT2.cc │ │ ├── SPCASPT2.h │ │ ├── SPCASPT2_density1q.cc │ │ ├── SPCASPT2_densityq.cc │ │ ├── SPCASPT2_gamma.cc │ │ ├── SPCASPT2_gen1.cc │ │ ├── SPCASPT2_gen2.cc │ │ ├── SPCASPT2_gen3.cc │ │ ├── SPCASPT2_gen4.cc │ │ ├── SPCASPT2_gen5.cc │ │ ├── SPCASPT2_gen6.cc │ │ ├── SPCASPT2_tasks.h │ │ ├── SPCASPT2_tasks1.cc │ │ ├── SPCASPT2_tasks1.h │ │ ├── SPCASPT2_tasks2.cc │ │ ├── SPCASPT2_tasks2.h │ │ ├── SPCASPT2_tasks3.cc │ │ ├── SPCASPT2_tasks3.h │ │ ├── SPCASPT2_tasks4.cc │ │ ├── SPCASPT2_tasks4.h │ │ ├── SPCASPT2_tasks5.cc │ │ ├── SPCASPT2_tasks5.h │ │ ├── SPCASPT2_tasks6.cc │ │ └── SPCASPT2_tasks6.h │ ├── caspt2energy.cc │ ├── caspt2grad.cc │ ├── caspt2grad.h │ ├── caspt2grad_util.cc │ ├── denom.cc │ ├── denom.h │ ├── diagonal.cc │ ├── extrap.h │ ├── futuretensor.cc │ ├── futuretensor.h │ ├── indexrange.cc │ ├── indexrange.h │ ├── loopgenerator.h │ ├── moint.cc │ ├── moint.h │ ├── mrci │ │ ├── MRCI.cc │ │ ├── MRCI.h │ │ ├── MRCI_gamma.cc │ │ ├── MRCI_gen1.cc │ │ ├── MRCI_gen10.cc │ │ ├── MRCI_gen11.cc │ │ ├── MRCI_gen12.cc │ │ ├── MRCI_gen13.cc │ │ ├── MRCI_gen14.cc │ │ ├── MRCI_gen15.cc │ │ ├── MRCI_gen16.cc │ │ ├── MRCI_gen17.cc │ │ ├── MRCI_gen18.cc │ │ ├── MRCI_gen19.cc │ │ ├── MRCI_gen2.cc │ │ ├── MRCI_gen20.cc │ │ ├── MRCI_gen3.cc │ │ ├── MRCI_gen4.cc │ │ ├── MRCI_gen5.cc │ │ ├── MRCI_gen6.cc │ │ ├── MRCI_gen7.cc │ │ ├── MRCI_gen8.cc │ │ ├── MRCI_gen9.cc │ │ ├── MRCI_normq.cc │ │ ├── MRCI_residualq1.cc │ │ ├── MRCI_residualq2.cc │ │ ├── MRCI_residualq3.cc │ │ ├── MRCI_residualq4.cc │ │ ├── MRCI_residualq5.cc │ │ ├── MRCI_residualq6.cc │ │ ├── MRCI_residualq7.cc │ │ ├── MRCI_residualq8.cc │ │ ├── MRCI_residualq9.cc │ │ ├── MRCI_sourceq.cc │ │ ├── MRCI_tasks.h │ │ ├── MRCI_tasks1.cc │ │ ├── MRCI_tasks1.h │ │ ├── MRCI_tasks10.cc │ │ ├── MRCI_tasks10.h │ │ ├── MRCI_tasks11.cc │ │ ├── MRCI_tasks11.h │ │ ├── MRCI_tasks12.cc │ │ ├── MRCI_tasks12.h │ │ ├── MRCI_tasks13.cc │ │ ├── MRCI_tasks13.h │ │ ├── MRCI_tasks14.cc │ │ ├── MRCI_tasks14.h │ │ ├── MRCI_tasks15.cc │ │ ├── MRCI_tasks15.h │ │ ├── MRCI_tasks16.cc │ │ ├── MRCI_tasks16.h │ │ ├── MRCI_tasks17.cc │ │ ├── MRCI_tasks17.h │ │ ├── MRCI_tasks18.cc │ │ ├── MRCI_tasks18.h │ │ ├── MRCI_tasks19.cc │ │ ├── MRCI_tasks19.h │ │ ├── MRCI_tasks2.cc │ │ ├── MRCI_tasks2.h │ │ ├── MRCI_tasks20.cc │ │ ├── MRCI_tasks20.h │ │ ├── MRCI_tasks3.cc │ │ ├── MRCI_tasks3.h │ │ ├── MRCI_tasks4.cc │ │ ├── MRCI_tasks4.h │ │ ├── MRCI_tasks5.cc │ │ ├── MRCI_tasks5.h │ │ ├── MRCI_tasks6.cc │ │ ├── MRCI_tasks6.h │ │ ├── MRCI_tasks7.cc │ │ ├── MRCI_tasks7.h │ │ ├── MRCI_tasks8.cc │ │ ├── MRCI_tasks8.h │ │ ├── MRCI_tasks9.cc │ │ └── MRCI_tasks9.h │ ├── multitensor.cc │ ├── multitensor.h │ ├── orthogonal.cc │ ├── orthogonal.h │ ├── orthogonal_shift.cc │ ├── queue.cc │ ├── queue.h │ ├── relcasa │ │ ├── RelCASA.cc │ │ ├── RelCASA.h │ │ ├── RelCASA_gamma.cc │ │ ├── RelCASA_gen1.cc │ │ ├── RelCASA_gen2.cc │ │ ├── RelCASA_gen3.cc │ │ ├── RelCASA_gen4.cc │ │ ├── RelCASA_gen5.cc │ │ ├── RelCASA_gen6.cc │ │ ├── RelCASA_residualq.cc │ │ ├── RelCASA_sourceq.cc │ │ ├── RelCASA_tasks.h │ │ ├── RelCASA_tasks1.cc │ │ ├── RelCASA_tasks1.h │ │ ├── RelCASA_tasks2.cc │ │ ├── RelCASA_tasks2.h │ │ ├── RelCASA_tasks3.cc │ │ ├── RelCASA_tasks3.h │ │ ├── RelCASA_tasks4.cc │ │ ├── RelCASA_tasks4.h │ │ ├── RelCASA_tasks5.cc │ │ ├── RelCASA_tasks5.h │ │ ├── RelCASA_tasks6.cc │ │ └── RelCASA_tasks6.h │ ├── relcaspt2 │ │ ├── RelCASPT2.cc │ │ ├── RelCASPT2.h │ │ ├── RelCASPT2_gamma.cc │ │ ├── RelCASPT2_gen1.cc │ │ ├── RelCASPT2_gen2.cc │ │ ├── RelCASPT2_gen3.cc │ │ ├── RelCASPT2_gen4.cc │ │ ├── RelCASPT2_gen5.cc │ │ ├── RelCASPT2_gen6.cc │ │ ├── RelCASPT2_normq.cc │ │ ├── RelCASPT2_residualq.cc │ │ ├── RelCASPT2_sourceq.cc │ │ ├── RelCASPT2_tasks.h │ │ ├── RelCASPT2_tasks1.cc │ │ ├── RelCASPT2_tasks1.h │ │ ├── RelCASPT2_tasks2.cc │ │ ├── RelCASPT2_tasks2.h │ │ ├── RelCASPT2_tasks3.cc │ │ ├── RelCASPT2_tasks3.h │ │ ├── RelCASPT2_tasks4.cc │ │ ├── RelCASPT2_tasks4.h │ │ ├── RelCASPT2_tasks5.cc │ │ ├── RelCASPT2_tasks5.h │ │ ├── RelCASPT2_tasks6.cc │ │ └── RelCASPT2_tasks6.h │ ├── relmrci │ │ ├── RelMRCI.cc │ │ ├── RelMRCI.h │ │ ├── RelMRCI_gamma.cc │ │ ├── RelMRCI_gen1.cc │ │ ├── RelMRCI_gen10.cc │ │ ├── RelMRCI_gen11.cc │ │ ├── RelMRCI_gen12.cc │ │ ├── RelMRCI_gen13.cc │ │ ├── RelMRCI_gen14.cc │ │ ├── RelMRCI_gen15.cc │ │ ├── RelMRCI_gen16.cc │ │ ├── RelMRCI_gen2.cc │ │ ├── RelMRCI_gen3.cc │ │ ├── RelMRCI_gen4.cc │ │ ├── RelMRCI_gen5.cc │ │ ├── RelMRCI_gen6.cc │ │ ├── RelMRCI_gen7.cc │ │ ├── RelMRCI_gen8.cc │ │ ├── RelMRCI_gen9.cc │ │ ├── RelMRCI_normq.cc │ │ ├── RelMRCI_residualq.cc │ │ ├── RelMRCI_residualq1.cc │ │ ├── RelMRCI_residualq2.cc │ │ ├── RelMRCI_residualq3.cc │ │ ├── RelMRCI_residualq4.cc │ │ ├── RelMRCI_residualq5.cc │ │ ├── RelMRCI_residualq6.cc │ │ ├── RelMRCI_sourceq.cc │ │ ├── RelMRCI_tasks.h │ │ ├── RelMRCI_tasks1.cc │ │ ├── RelMRCI_tasks1.h │ │ ├── RelMRCI_tasks10.cc │ │ ├── RelMRCI_tasks10.h │ │ ├── RelMRCI_tasks11.cc │ │ ├── RelMRCI_tasks11.h │ │ ├── RelMRCI_tasks12.cc │ │ ├── RelMRCI_tasks12.h │ │ ├── RelMRCI_tasks13.cc │ │ ├── RelMRCI_tasks13.h │ │ ├── RelMRCI_tasks14.cc │ │ ├── RelMRCI_tasks14.h │ │ ├── RelMRCI_tasks15.cc │ │ ├── RelMRCI_tasks15.h │ │ ├── RelMRCI_tasks16.cc │ │ ├── RelMRCI_tasks16.h │ │ ├── RelMRCI_tasks2.cc │ │ ├── RelMRCI_tasks2.h │ │ ├── RelMRCI_tasks3.cc │ │ ├── RelMRCI_tasks3.h │ │ ├── RelMRCI_tasks4.cc │ │ ├── RelMRCI_tasks4.h │ │ ├── RelMRCI_tasks5.cc │ │ ├── RelMRCI_tasks5.h │ │ ├── RelMRCI_tasks6.cc │ │ ├── RelMRCI_tasks6.h │ │ ├── RelMRCI_tasks7.cc │ │ ├── RelMRCI_tasks7.h │ │ ├── RelMRCI_tasks8.cc │ │ ├── RelMRCI_tasks8.h │ │ ├── RelMRCI_tasks9.cc │ │ └── RelMRCI_tasks9.h │ ├── smith.cc │ ├── smith.h │ ├── smith_info.cc │ ├── smith_info.h │ ├── smith_util.h │ ├── spinfreebase.cc │ ├── spinfreebase.h │ ├── spinfreebase_update.cpp │ ├── storage.cc │ ├── storage.h │ ├── storagekramers.cc │ ├── storagekramers.h │ ├── subtask.cc │ ├── subtask.h │ ├── task.h │ ├── tensor.cc │ └── tensor.h ├── static.cc ├── test_main.cc ├── testimpl │ ├── test_asd.cc │ ├── test_asd_dmrg.cc │ ├── test_casscf.cc │ ├── test_dyson.cc │ ├── test_fci.cc │ ├── test_force.cc │ ├── test_ks.cc │ ├── test_localize.cc │ ├── test_london.cc │ ├── test_molden.cc │ ├── test_mp2.cc │ ├── test_nevpt2.cc │ ├── test_opt.cc │ ├── test_prop.cc │ ├── test_pseudospin.cc │ ├── test_ras.cc │ ├── test_rel.cc │ ├── test_response.cc │ ├── test_scf.cc │ ├── test_smith.cc │ ├── test_zcasscf.cc │ └── test_zfci.cc ├── util │ ├── Makefile.am │ ├── alpha.h │ ├── archive.h │ ├── atommap.cc │ ├── atommap.h │ ├── combination.hpp │ ├── constants.h │ ├── exception.h │ ├── f77.h │ ├── f77_interface.cc │ ├── input │ │ ├── Makefile.am │ │ ├── input.cc │ │ └── input.h │ ├── io │ │ ├── Makefile.am │ │ ├── dfpcmo.cc │ │ ├── dfpcmo.h │ │ ├── fileio.h │ │ ├── molden_transforms.cc │ │ ├── moldenin.cc │ │ ├── moldenin.h │ │ ├── moldenio.cc │ │ ├── moldenio.h │ │ ├── moldenout.cc │ │ └── moldenout.h │ ├── kramers.h │ ├── math │ │ ├── Makefile.am │ │ ├── algo.cc │ │ ├── algo.h │ │ ├── aughess.h │ │ ├── bessel.h │ │ ├── bfgs.h │ │ ├── blocksparsematrix.cc │ │ ├── blocksparsematrix.h │ │ ├── btas_interface.cc │ │ ├── btas_interface.h │ │ ├── btas_varray.h │ │ ├── comb.h │ │ ├── csymmatrix.cc │ │ ├── csymmatrix.h │ │ ├── davidson.h │ │ ├── diagmatrix.h │ │ ├── diis.h │ │ ├── distmatrix.cc │ │ ├── distmatrix_base.cc │ │ ├── distmatrix_base.h │ │ ├── distzmatrix.cc │ │ ├── factorial.h │ │ ├── gamma.h │ │ ├── jacobi.cc │ │ ├── jacobi.h │ │ ├── jacobi_pairs.h │ │ ├── legendre.h │ │ ├── linearRM.h │ │ ├── matop.h │ │ ├── matrix.cc │ │ ├── matrix.h │ │ ├── matrix_base.cc │ │ ├── matrix_base.h │ │ ├── matview.cc │ │ ├── matview.h │ │ ├── pairfile.h │ │ ├── preallocarray.cc │ │ ├── preallocarray.h │ │ ├── quatern.cc │ │ ├── quatern.h │ │ ├── quatmatrix.h │ │ ├── sparsematrix.cc │ │ ├── sparsematrix.h │ │ ├── sphharmonics.cc │ │ ├── sphharmonics.h │ │ ├── step_restrict_bfgs.h │ │ ├── transpose.cc │ │ ├── vectorb.h │ │ ├── xyzfile.cc │ │ ├── xyzfile.h │ │ ├── zmatrix.cc │ │ ├── zmatrix.h │ │ ├── zquatev │ │ │ ├── blocked.cc │ │ │ ├── f77.h │ │ │ ├── supermat.h │ │ │ ├── transpose.cc │ │ │ ├── unblocked.cc │ │ │ ├── zquatev.cc │ │ │ └── zquatev.h │ │ └── ztranspose.cc │ ├── mkl_ext.h │ ├── muffle.h │ ├── parallel │ │ ├── Makefile.am │ │ ├── mpi_interface.cc │ │ ├── mpi_interface.h │ │ ├── process.cc │ │ ├── process.h │ │ ├── resources.cc │ │ ├── resources.h │ │ ├── rmawindow.cc │ │ ├── rmawindow.h │ │ ├── scalapack.h │ │ └── staticdist.h │ ├── prim_op.h │ ├── prim_op_var.h │ ├── serialization.h │ ├── simple.h │ ├── spinorinfo.h │ ├── string_util.h │ ├── taskqueue.h │ ├── timer.h │ ├── unpack.h │ └── vec.h └── wfn │ ├── Makefile.am │ ├── ciwfn.h │ ├── coeff.cc │ ├── coeff.h │ ├── contractmat.cc │ ├── contractmat.h │ ├── dyson.cc │ ├── dyson.h │ ├── fmminfo.cc │ ├── fmminfo.h │ ├── geometry.cc │ ├── geometry.h │ ├── get_energy.cc │ ├── get_energy.h │ ├── hcoreinfo.cc │ ├── hcoreinfo.h │ ├── localization.cc │ ├── localization.h │ ├── method.h │ ├── molden_to_ref.h │ ├── rdm.cc │ ├── rdm.h │ ├── reference.cc │ ├── reference.h │ ├── relreference.cc │ ├── relreference.h │ ├── zcoeff.cc │ ├── zcoeff.h │ ├── zreference.cc │ └── zreference.h └── test ├── benzene_sto3g_asd-ras_stack.json ├── benzene_sto3g_asd_T.json ├── benzene_sto3g_asd_stack.json ├── benzene_sto3g_pml.json ├── benzene_svp_mp2.json ├── benzene_svp_mp2_aux.json ├── butadiene_svp_cas_dyson.json ├── ch2_sto3g_meci_opt.json ├── cuh2_ecp_hf.json ├── h2o_sto3g_ras_full.json ├── h2o_sto3g_ras_restricted.json ├── h2o_svp_cas.json ├── h2o_svp_cas_dyson.json ├── h2o_svp_fmm.json ├── h2o_svp_fmm_restart.json ├── h2o_svp_nevpt2.json ├── h2o_svp_xms-caspt2_dyson.json ├── hbr_ecp_sohf.json ├── hc_svp_rohf.json ├── hc_svp_rohf_opt.json ├── hcl_svp_common_coulomb.json ├── hcl_svp_common_gaunt.json ├── hcl_svp_dfhf.json ├── hcl_svp_dfhf_opt.json ├── hcl_svp_london_coulomb.json ├── he3_svp_asd-dmrg.json ├── he_tzvpp_second_coulomb.json ├── hf_mix2_dfhf.json ├── hf_mix_dfhf.json ├── hf_mix_dfhf_finite.json ├── hf_mix_dfhf_opt.json ├── hf_new_dfhf.json ├── hf_read_mol_cart.json ├── hf_read_mol_sph.json ├── hf_sto3g_fci_dist.json ├── hf_sto3g_fci_hz.json ├── hf_sto3g_fci_kh.json ├── hf_sto3g_fci_restart.json ├── hf_sto3g_relfci_breit.json ├── hf_sto3g_relfci_coulomb.json ├── hf_sto3g_relfci_gaunt.json ├── hf_svp_b3lyp.json ├── hf_svp_b3lyp_opt.json ├── hf_svp_breit.json ├── hf_svp_cas_opt.json ├── hf_svp_cis.json ├── hf_svp_common_dfhf.json ├── hf_svp_coulomb.json ├── hf_svp_coulomb_opt.json ├── hf_svp_dfhf.json ├── hf_svp_dfhf_cart.json ├── hf_svp_dfhf_charge.json ├── hf_svp_dfhf_dkh.json ├── hf_svp_dfhf_dkh_grad.json ├── hf_svp_dfhf_ext.json ├── hf_svp_dfhf_grad.json ├── hf_svp_dfhf_hess.json ├── hf_svp_dfhf_opt.json ├── hf_svp_dfhf_opt_cart.json ├── hf_svp_dfhf_restart.json ├── hf_svp_gaunt.json ├── hf_svp_hf.json ├── hf_svp_london_coulomb.json ├── hf_svp_london_dfhf.json ├── hf_svp_london_gaunt.json ├── hf_svp_london_hf.json ├── hf_svp_mp2_aux_finite.json ├── hf_svp_mp2_aux_opt.json ├── hf_svp_mp2_opt.json ├── hf_svp_sacas_opt.json ├── hf_svp_second_coulomb.json ├── hf_tzvpp_zcasscf_saveref.json ├── hf_write_mol_cart.json ├── hf_write_mol_sph.json ├── hhe_svp_fci2_trip.json ├── hhe_svp_fci_hz_trip.json ├── hhe_svp_fci_kh_trip.json ├── hhe_svp_ras_full.json ├── hhe_svp_ras_restricted.json ├── li2_svp_caspt2_grad.json ├── li2_svp_caspt2_shift.json ├── li2_tzvpp_cas43.json ├── lif_svp_cas22.json ├── lif_svp_cas_nacme.json ├── lif_svp_mscaspt2_grad.json ├── lif_svp_xmscaspt2_finite.json ├── lif_svp_xmscaspt2_grad.json ├── lif_svp_xmscaspt2_grad_imag.json ├── lif_svp_xmscaspt2_nacme.json ├── lih_tzvpp_cas22.json ├── nh_svp_triplet_gaunt.json ├── o2_321g_zcasscf_pseudospin.json ├── o2_svp_triplet_breit.json ├── oh_svp_uhf.json ├── oh_svp_uhf_opt.json ├── watertrimer_sto3g_pml_region.json └── watertrimer_sto3g_rl.json /AUTHORS: -------------------------------------------------------------------------------- 1 | Being maintained by QSimulate 2 | -------------------------------------------------------------------------------- /CONTRIBUTING.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/CONTRIBUTING.md -------------------------------------------------------------------------------- /COPYING: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/COPYING -------------------------------------------------------------------------------- /ChangeLog: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/ChangeLog -------------------------------------------------------------------------------- /Makefile.am: -------------------------------------------------------------------------------- 1 | SUBDIRS = src 2 | ACLOCAL_AMFLAGS = -I m4 3 | -------------------------------------------------------------------------------- /NEWS: -------------------------------------------------------------------------------- 1 | See https://github.com/qsimulate-open/bagel 2 | -------------------------------------------------------------------------------- /README: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/README -------------------------------------------------------------------------------- /TODO: -------------------------------------------------------------------------------- 1 | See Issues on https://github.com/qsimulate-open/bagel 2 | -------------------------------------------------------------------------------- /autogen.sh: -------------------------------------------------------------------------------- 1 | #! /bin/sh 2 | autoreconf -fiv 3 | -------------------------------------------------------------------------------- /btas/array_adaptor.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/btas/array_adaptor.h -------------------------------------------------------------------------------- /btas/btas.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/btas/btas.h -------------------------------------------------------------------------------- /btas/corange.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/btas/corange.h -------------------------------------------------------------------------------- /btas/defaults.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/btas/defaults.h -------------------------------------------------------------------------------- /btas/error.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/btas/error.h -------------------------------------------------------------------------------- /btas/generic/axpy_impl.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/btas/generic/axpy_impl.h -------------------------------------------------------------------------------- /btas/generic/contract.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/btas/generic/contract.h -------------------------------------------------------------------------------- /btas/generic/dot_impl.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/btas/generic/dot_impl.h -------------------------------------------------------------------------------- /btas/generic/gemm_impl.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/btas/generic/gemm_impl.h -------------------------------------------------------------------------------- /btas/generic/gemv_impl.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/btas/generic/gemv_impl.h -------------------------------------------------------------------------------- /btas/generic/ger_impl.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/btas/generic/ger_impl.h -------------------------------------------------------------------------------- /btas/generic/numeric_type.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/btas/generic/numeric_type.h -------------------------------------------------------------------------------- /btas/generic/permute.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/btas/generic/permute.h -------------------------------------------------------------------------------- /btas/generic/scal_impl.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/btas/generic/scal_impl.h -------------------------------------------------------------------------------- /btas/index_traits.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/btas/index_traits.h -------------------------------------------------------------------------------- /btas/optimize/contract.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/btas/optimize/contract.h -------------------------------------------------------------------------------- /btas/ordinal.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/btas/ordinal.h -------------------------------------------------------------------------------- /btas/range.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/btas/range.h -------------------------------------------------------------------------------- /btas/range_iterator.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/btas/range_iterator.h -------------------------------------------------------------------------------- /btas/range_traits.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/btas/range_traits.h -------------------------------------------------------------------------------- /btas/serialization.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/btas/serialization.h -------------------------------------------------------------------------------- /btas/special/permute.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/btas/special/permute.h -------------------------------------------------------------------------------- /btas/special/reindex.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/btas/special/reindex.h -------------------------------------------------------------------------------- /btas/storage_traits.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/btas/storage_traits.h -------------------------------------------------------------------------------- /btas/tarray.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/btas/tarray.h -------------------------------------------------------------------------------- /btas/tensor.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/btas/tensor.h -------------------------------------------------------------------------------- /btas/tensor_func.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/btas/tensor_func.h -------------------------------------------------------------------------------- /btas/tensor_traits.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/btas/tensor_traits.h -------------------------------------------------------------------------------- /btas/tensorview.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/btas/tensorview.h -------------------------------------------------------------------------------- /btas/tensorview_iterator.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/btas/tensorview_iterator.h -------------------------------------------------------------------------------- /btas/type_traits.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/btas/type_traits.h -------------------------------------------------------------------------------- /btas/types.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/btas/types.h -------------------------------------------------------------------------------- /btas/util/dot.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/btas/util/dot.h -------------------------------------------------------------------------------- /btas/util/functional.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/btas/util/functional.h -------------------------------------------------------------------------------- /btas/util/optional_ptr.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/btas/util/optional_ptr.h -------------------------------------------------------------------------------- /btas/util/resize.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/btas/util/resize.h -------------------------------------------------------------------------------- /btas/util/sequence_adaptor.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/btas/util/sequence_adaptor.h -------------------------------------------------------------------------------- /btas/varray/allocators.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/btas/varray/allocators.h -------------------------------------------------------------------------------- /btas/varray/varray.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/btas/varray/varray.h -------------------------------------------------------------------------------- /configure.ac: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/configure.ac -------------------------------------------------------------------------------- /docs/.buildinfo: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/docs/.buildinfo -------------------------------------------------------------------------------- /docs/.nojekyll: -------------------------------------------------------------------------------- 1 | -------------------------------------------------------------------------------- /docs/CNAME: -------------------------------------------------------------------------------- 1 | nubakery.org -------------------------------------------------------------------------------- /docs/_images/bagel-final.png: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/docs/_images/bagel-final.png -------------------------------------------------------------------------------- /docs/_images/funding.png: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/docs/_images/funding.png -------------------------------------------------------------------------------- /docs/_images/group.jpg: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/docs/_images/group.jpg -------------------------------------------------------------------------------- /docs/_images/hf-graphene.png: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/docs/_images/hf-graphene.png -------------------------------------------------------------------------------- /docs/_sources/author.rst.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/docs/_sources/author.rst.txt -------------------------------------------------------------------------------- /docs/_sources/ci/fci.rst.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/docs/_sources/ci/fci.rst.txt -------------------------------------------------------------------------------- /docs/_sources/index.rst.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/docs/_sources/index.rst.txt -------------------------------------------------------------------------------- /docs/_sources/scf/hf.rst.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/docs/_sources/scf/hf.rst.txt -------------------------------------------------------------------------------- /docs/_static/bagel-final.pdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/docs/_static/bagel-final.pdf -------------------------------------------------------------------------------- /docs/_static/bagel-final.png: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/docs/_static/bagel-final.png -------------------------------------------------------------------------------- /docs/_static/basic.css: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/docs/_static/basic.css -------------------------------------------------------------------------------- /docs/_static/classic.css: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/docs/_static/classic.css -------------------------------------------------------------------------------- /docs/_static/doctools.js: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/docs/_static/doctools.js -------------------------------------------------------------------------------- /docs/_static/file.png: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/docs/_static/file.png -------------------------------------------------------------------------------- /docs/_static/funding.pdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/docs/_static/funding.pdf -------------------------------------------------------------------------------- /docs/_static/funding.png: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/docs/_static/funding.png -------------------------------------------------------------------------------- /docs/_static/group.jpg: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/docs/_static/group.jpg -------------------------------------------------------------------------------- /docs/_static/jquery-3.5.1.js: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/docs/_static/jquery-3.5.1.js -------------------------------------------------------------------------------- /docs/_static/jquery.js: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/docs/_static/jquery.js -------------------------------------------------------------------------------- /docs/_static/minus.png: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/docs/_static/minus.png -------------------------------------------------------------------------------- /docs/_static/override.css: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/docs/_static/override.css -------------------------------------------------------------------------------- /docs/_static/plus.png: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/docs/_static/plus.png -------------------------------------------------------------------------------- /docs/_static/pygments.css: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/docs/_static/pygments.css -------------------------------------------------------------------------------- /docs/_static/searchtools.js: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/docs/_static/searchtools.js -------------------------------------------------------------------------------- /docs/_static/sidebar.js: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/docs/_static/sidebar.js -------------------------------------------------------------------------------- /docs/_static/underscore.js: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/docs/_static/underscore.js -------------------------------------------------------------------------------- /docs/asd/asd.html: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/docs/asd/asd.html -------------------------------------------------------------------------------- /docs/asd/asd_dmrg.html: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/docs/asd/asd_dmrg.html -------------------------------------------------------------------------------- /docs/asd/asd_orbopt.html: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/docs/asd/asd_orbopt.html -------------------------------------------------------------------------------- /docs/asd/dimer.html: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/docs/asd/dimer.html -------------------------------------------------------------------------------- /docs/asd/dimer_asd.html: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/docs/asd/dimer_asd.html -------------------------------------------------------------------------------- /docs/asd/multisite.html: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/docs/asd/multisite.html -------------------------------------------------------------------------------- /docs/author.html: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/docs/author.html -------------------------------------------------------------------------------- /docs/ci/ci_methods.html: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/docs/ci/ci_methods.html -------------------------------------------------------------------------------- /docs/ci/fci.html: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/docs/ci/fci.html -------------------------------------------------------------------------------- /docs/ci/rasci.html: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/docs/ci/rasci.html -------------------------------------------------------------------------------- /docs/ci/zfci.html: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/docs/ci/zfci.html -------------------------------------------------------------------------------- /docs/funding.html: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/docs/funding.html -------------------------------------------------------------------------------- /docs/grad/dynamics.html: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/docs/grad/dynamics.html -------------------------------------------------------------------------------- /docs/grad/force.html: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/docs/grad/force.html -------------------------------------------------------------------------------- /docs/grad/grad.html: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/docs/grad/grad.html -------------------------------------------------------------------------------- /docs/grad/hess.html: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/docs/grad/hess.html -------------------------------------------------------------------------------- /docs/grad/methods.html: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/docs/grad/methods.html -------------------------------------------------------------------------------- /docs/index.html: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/docs/index.html -------------------------------------------------------------------------------- /docs/miscellaneous/misc.html: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/docs/miscellaneous/misc.html -------------------------------------------------------------------------------- /docs/molecule/molecule.html: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/docs/molecule/molecule.html -------------------------------------------------------------------------------- /docs/multi/casscf.html: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/docs/multi/casscf.html -------------------------------------------------------------------------------- /docs/multi/multi.html: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/docs/multi/multi.html -------------------------------------------------------------------------------- /docs/multi/zcasscf.html: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/docs/multi/zcasscf.html -------------------------------------------------------------------------------- /docs/objects.inv: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/docs/objects.inv -------------------------------------------------------------------------------- /docs/opt/optimize.html: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/docs/opt/optimize.html -------------------------------------------------------------------------------- /docs/pt2/caspt2.html: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/docs/pt2/caspt2.html -------------------------------------------------------------------------------- /docs/pt2/mp2.html: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/docs/pt2/mp2.html -------------------------------------------------------------------------------- /docs/pt2/nevpt2.html: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/docs/pt2/nevpt2.html -------------------------------------------------------------------------------- /docs/pt2/pt2.html: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/docs/pt2/pt2.html -------------------------------------------------------------------------------- /docs/pt2/relcaspt2.html: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/docs/pt2/relcaspt2.html -------------------------------------------------------------------------------- /docs/scf/dhf.html: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/docs/scf/dhf.html -------------------------------------------------------------------------------- /docs/scf/hf.html: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/docs/scf/hf.html -------------------------------------------------------------------------------- /docs/scf/scf.html: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/docs/scf/scf.html -------------------------------------------------------------------------------- /docs/search.html: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/docs/search.html -------------------------------------------------------------------------------- /docs/searchindex.js: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/docs/searchindex.js -------------------------------------------------------------------------------- /docs/smith/caspt2.html: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/docs/smith/caspt2.html -------------------------------------------------------------------------------- /docs/smith/mrci.html: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/docs/smith/mrci.html -------------------------------------------------------------------------------- /docs/smith/relcaspt2.html: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/docs/smith/relcaspt2.html -------------------------------------------------------------------------------- /docs/smith/relmrci.html: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/docs/smith/relmrci.html -------------------------------------------------------------------------------- /docs/smith/smith.html: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/docs/smith/smith.html -------------------------------------------------------------------------------- /docs/user-manual.html: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/docs/user-manual.html -------------------------------------------------------------------------------- /m4/acx_mpi.m4: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/m4/acx_mpi.m4 -------------------------------------------------------------------------------- /m4/ax_boost_base.m4: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/m4/ax_boost_base.m4 -------------------------------------------------------------------------------- /m4/ax_boost_regex.m4: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/m4/ax_boost_regex.m4 -------------------------------------------------------------------------------- /m4/ax_boost_serialization.m4: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/m4/ax_boost_serialization.m4 -------------------------------------------------------------------------------- /src/Doxyfile: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/Doxyfile -------------------------------------------------------------------------------- /src/Makefile.am: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/Makefile.am -------------------------------------------------------------------------------- /src/asd/Makefile.am: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/asd/Makefile.am -------------------------------------------------------------------------------- /src/asd/asd.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/asd/asd.h -------------------------------------------------------------------------------- /src/asd/asd_base.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/asd/asd_base.cc -------------------------------------------------------------------------------- /src/asd/asd_base.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/asd/asd_base.h -------------------------------------------------------------------------------- /src/asd/asd_cas.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/asd/asd_cas.cc -------------------------------------------------------------------------------- /src/asd/asd_cas.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/asd/asd_cas.h -------------------------------------------------------------------------------- /src/asd/asd_compute.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/asd/asd_compute.hpp -------------------------------------------------------------------------------- /src/asd/asd_compute_rdm.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/asd/asd_compute_rdm.hpp -------------------------------------------------------------------------------- /src/asd/asd_diagonalize.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/asd/asd_diagonalize.cc -------------------------------------------------------------------------------- /src/asd/asd_init.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/asd/asd_init.hpp -------------------------------------------------------------------------------- /src/asd/asd_modelize.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/asd/asd_modelize.cc -------------------------------------------------------------------------------- /src/asd/asd_ras.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/asd/asd_ras.cc -------------------------------------------------------------------------------- /src/asd/asd_ras.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/asd/asd_ras.h -------------------------------------------------------------------------------- /src/asd/asd_rdm.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/asd/asd_rdm.cc -------------------------------------------------------------------------------- /src/asd/asd_spin.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/asd/asd_spin.cc -------------------------------------------------------------------------------- /src/asd/asd_spin.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/asd/asd_spin.h -------------------------------------------------------------------------------- /src/asd/construct_asd.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/asd/construct_asd.cc -------------------------------------------------------------------------------- /src/asd/construct_asd.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/asd/construct_asd.h -------------------------------------------------------------------------------- /src/asd/coupling.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/asd/coupling.cc -------------------------------------------------------------------------------- /src/asd/coupling.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/asd/coupling.h -------------------------------------------------------------------------------- /src/asd/dimer/Makefile.am: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/asd/dimer/Makefile.am -------------------------------------------------------------------------------- /src/asd/dimer/dimer.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/asd/dimer/dimer.cc -------------------------------------------------------------------------------- /src/asd/dimer/dimer.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/asd/dimer/dimer.h -------------------------------------------------------------------------------- /src/asd/dimer/dimer_jop.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/asd/dimer/dimer_jop.cc -------------------------------------------------------------------------------- /src/asd/dimer/dimer_jop.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/asd/dimer/dimer_jop.h -------------------------------------------------------------------------------- /src/asd/dimer/dimer_scf.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/asd/dimer/dimer_scf.cc -------------------------------------------------------------------------------- /src/asd/dimersubspace.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/asd/dimersubspace.h -------------------------------------------------------------------------------- /src/asd/dmrg/Makefile.am: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/asd/dmrg/Makefile.am -------------------------------------------------------------------------------- /src/asd/dmrg/asd_dmrg.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/asd/dmrg/asd_dmrg.cc -------------------------------------------------------------------------------- /src/asd/dmrg/asd_dmrg.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/asd/dmrg/asd_dmrg.h -------------------------------------------------------------------------------- /src/asd/dmrg/block_key.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/asd/dmrg/block_key.h -------------------------------------------------------------------------------- /src/asd/dmrg/block_ops_1.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/asd/dmrg/block_ops_1.cc -------------------------------------------------------------------------------- /src/asd/dmrg/block_ops_2.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/asd/dmrg/block_ops_2.cc -------------------------------------------------------------------------------- /src/asd/dmrg/dmrg_block.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/asd/dmrg/dmrg_block.cc -------------------------------------------------------------------------------- /src/asd/dmrg/dmrg_block.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/asd/dmrg/dmrg_block.h -------------------------------------------------------------------------------- /src/asd/dmrg/form_sigma.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/asd/dmrg/form_sigma.cc -------------------------------------------------------------------------------- /src/asd/dmrg/form_sigma.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/asd/dmrg/form_sigma.h -------------------------------------------------------------------------------- /src/asd/dmrg/kronecker.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/asd/dmrg/kronecker.cc -------------------------------------------------------------------------------- /src/asd/dmrg/kronecker.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/asd/dmrg/kronecker.h -------------------------------------------------------------------------------- /src/asd/dmrg/phi_ijk_lists.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/asd/dmrg/phi_ijk_lists.h -------------------------------------------------------------------------------- /src/asd/dmrg/phi_k_lists.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/asd/dmrg/phi_k_lists.cc -------------------------------------------------------------------------------- /src/asd/dmrg/phi_k_lists.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/asd/dmrg/phi_k_lists.h -------------------------------------------------------------------------------- /src/asd/dmrg/product_civec.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/asd/dmrg/product_civec.h -------------------------------------------------------------------------------- /src/asd/dmrg/product_rasci.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/asd/dmrg/product_rasci.h -------------------------------------------------------------------------------- /src/asd/dmrg/rasd.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/asd/dmrg/rasd.cc -------------------------------------------------------------------------------- /src/asd/dmrg/rasd.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/asd/dmrg/rasd.h -------------------------------------------------------------------------------- /src/asd/gamma_forest.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/asd/gamma_forest.cc -------------------------------------------------------------------------------- /src/asd/gamma_forest.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/asd/gamma_forest.h -------------------------------------------------------------------------------- /src/asd/gamma_sq.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/asd/gamma_sq.h -------------------------------------------------------------------------------- /src/asd/gamma_task.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/asd/gamma_task.cc -------------------------------------------------------------------------------- /src/asd/gamma_task.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/asd/gamma_task.h -------------------------------------------------------------------------------- /src/asd/gamma_tensor.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/asd/gamma_tensor.cc -------------------------------------------------------------------------------- /src/asd/gamma_tensor.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/asd/gamma_tensor.h -------------------------------------------------------------------------------- /src/asd/gamma_tree.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/asd/gamma_tree.cc -------------------------------------------------------------------------------- /src/asd/gamma_tree.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/asd/gamma_tree.h -------------------------------------------------------------------------------- /src/asd/orbital/Makefile.am: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/asd/orbital/Makefile.am -------------------------------------------------------------------------------- /src/asd/orbital/asd_bfgs.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/asd/orbital/asd_bfgs.cc -------------------------------------------------------------------------------- /src/asd/orbital/asd_bfgs.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/asd/orbital/asd_bfgs.h -------------------------------------------------------------------------------- /src/asd/orbital/asd_orbopt.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/asd/orbital/asd_orbopt.h -------------------------------------------------------------------------------- /src/asd/state_tensor.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/asd/state_tensor.h -------------------------------------------------------------------------------- /src/bagel.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/bagel.h -------------------------------------------------------------------------------- /src/basis/3-21g.json: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/basis/3-21g.json -------------------------------------------------------------------------------- /src/basis/6-31g.json: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/basis/6-31g.json -------------------------------------------------------------------------------- /src/basis/Makefile.am: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/basis/Makefile.am -------------------------------------------------------------------------------- /src/basis/ano-rcc.json: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/basis/ano-rcc.json -------------------------------------------------------------------------------- /src/basis/aug-cc-pcv5z.json: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/basis/aug-cc-pcv5z.json -------------------------------------------------------------------------------- /src/basis/aug-cc-pcvdz.json: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/basis/aug-cc-pcvdz.json -------------------------------------------------------------------------------- /src/basis/aug-cc-pcvqz.json: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/basis/aug-cc-pcvqz.json -------------------------------------------------------------------------------- /src/basis/aug-cc-pcvtz.json: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/basis/aug-cc-pcvtz.json -------------------------------------------------------------------------------- /src/basis/aug-cc-pv5z.json: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/basis/aug-cc-pv5z.json -------------------------------------------------------------------------------- /src/basis/aug-cc-pv6z.json: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/basis/aug-cc-pv6z.json -------------------------------------------------------------------------------- /src/basis/aug-cc-pvdz.json: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/basis/aug-cc-pvdz.json -------------------------------------------------------------------------------- /src/basis/aug-cc-pvqz.json: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/basis/aug-cc-pvqz.json -------------------------------------------------------------------------------- /src/basis/aug-cc-pvtz.json: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/basis/aug-cc-pvtz.json -------------------------------------------------------------------------------- /src/basis/aug-cc-pwcv5z.json: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/basis/aug-cc-pwcv5z.json -------------------------------------------------------------------------------- /src/basis/aug-cc-pwcvdz.json: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/basis/aug-cc-pwcvdz.json -------------------------------------------------------------------------------- /src/basis/aug-cc-pwcvqz.json: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/basis/aug-cc-pwcvqz.json -------------------------------------------------------------------------------- /src/basis/aug-cc-pwcvtz.json: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/basis/aug-cc-pwcvtz.json -------------------------------------------------------------------------------- /src/basis/cc-pcv5z.json: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/basis/cc-pcv5z.json -------------------------------------------------------------------------------- /src/basis/cc-pcvdz.json: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/basis/cc-pcvdz.json -------------------------------------------------------------------------------- /src/basis/cc-pcvqz.json: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/basis/cc-pcvqz.json -------------------------------------------------------------------------------- /src/basis/cc-pcvtz.json: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/basis/cc-pcvtz.json -------------------------------------------------------------------------------- /src/basis/cc-pv5z-jkfit.json: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/basis/cc-pv5z-jkfit.json -------------------------------------------------------------------------------- /src/basis/cc-pv5z-ri.json: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/basis/cc-pv5z-ri.json -------------------------------------------------------------------------------- /src/basis/cc-pv5z.json: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/basis/cc-pv5z.json -------------------------------------------------------------------------------- /src/basis/cc-pv6z.json: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/basis/cc-pv6z.json -------------------------------------------------------------------------------- /src/basis/cc-pvdz-dk.json: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/basis/cc-pvdz-dk.json -------------------------------------------------------------------------------- /src/basis/cc-pvdz-jkfit.json: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/basis/cc-pvdz-jkfit.json -------------------------------------------------------------------------------- /src/basis/cc-pvdz-ri.json: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/basis/cc-pvdz-ri.json -------------------------------------------------------------------------------- /src/basis/cc-pvdz.json: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/basis/cc-pvdz.json -------------------------------------------------------------------------------- /src/basis/cc-pvqz-jkfit.json: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/basis/cc-pvqz-jkfit.json -------------------------------------------------------------------------------- /src/basis/cc-pvqz-ri.json: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/basis/cc-pvqz-ri.json -------------------------------------------------------------------------------- /src/basis/cc-pvqz.json: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/basis/cc-pvqz.json -------------------------------------------------------------------------------- /src/basis/cc-pvtz-dk.json: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/basis/cc-pvtz-dk.json -------------------------------------------------------------------------------- /src/basis/cc-pvtz-jkfit.json: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/basis/cc-pvtz-jkfit.json -------------------------------------------------------------------------------- /src/basis/cc-pvtz-ri.json: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/basis/cc-pvtz-ri.json -------------------------------------------------------------------------------- /src/basis/cc-pvtz.json: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/basis/cc-pvtz.json -------------------------------------------------------------------------------- /src/basis/complete.json: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/basis/complete.json -------------------------------------------------------------------------------- /src/basis/d-aug-cc-pv5z.json: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/basis/d-aug-cc-pv5z.json -------------------------------------------------------------------------------- /src/basis/d-aug-cc-pvdz.json: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/basis/d-aug-cc-pvdz.json -------------------------------------------------------------------------------- /src/basis/d-aug-cc-pvqz.json: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/basis/d-aug-cc-pvqz.json -------------------------------------------------------------------------------- /src/basis/d-aug-cc-pvtz.json: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/basis/d-aug-cc-pvtz.json -------------------------------------------------------------------------------- /src/basis/def2-SVP-ecp.json: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/basis/def2-SVP-ecp.json -------------------------------------------------------------------------------- /src/basis/ecp10mdf.json: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/basis/ecp10mdf.json -------------------------------------------------------------------------------- /src/basis/ecp28mdf.json: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/basis/ecp28mdf.json -------------------------------------------------------------------------------- /src/basis/ecp46mdf.json: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/basis/ecp46mdf.json -------------------------------------------------------------------------------- /src/basis/ecp60mdf.json: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/basis/ecp60mdf.json -------------------------------------------------------------------------------- /src/basis/ecp78mdf.json: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/basis/ecp78mdf.json -------------------------------------------------------------------------------- /src/basis/lanl2dz-ecp.json: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/basis/lanl2dz-ecp.json -------------------------------------------------------------------------------- /src/basis/qzvpp-jkfit.json: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/basis/qzvpp-jkfit.json -------------------------------------------------------------------------------- /src/basis/qzvpp.json: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/basis/qzvpp.json -------------------------------------------------------------------------------- /src/basis/source/3-21g: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/basis/source/3-21g -------------------------------------------------------------------------------- /src/basis/source/6-31g: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/basis/source/6-31g -------------------------------------------------------------------------------- /src/basis/source/ano-rcc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/basis/source/ano-rcc -------------------------------------------------------------------------------- /src/basis/source/aug-cc-pv5z: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/basis/source/aug-cc-pv5z -------------------------------------------------------------------------------- /src/basis/source/aug-cc-pv6z: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/basis/source/aug-cc-pv6z -------------------------------------------------------------------------------- /src/basis/source/aug-cc-pvdz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/basis/source/aug-cc-pvdz -------------------------------------------------------------------------------- /src/basis/source/aug-cc-pvqz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/basis/source/aug-cc-pvqz -------------------------------------------------------------------------------- /src/basis/source/aug-cc-pvtz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/basis/source/aug-cc-pvtz -------------------------------------------------------------------------------- /src/basis/source/cc-pv5z: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/basis/source/cc-pv5z -------------------------------------------------------------------------------- /src/basis/source/cc-pv5z-ri: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/basis/source/cc-pv5z-ri -------------------------------------------------------------------------------- /src/basis/source/cc-pv6z: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/basis/source/cc-pv6z -------------------------------------------------------------------------------- /src/basis/source/cc-pvdz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/basis/source/cc-pvdz -------------------------------------------------------------------------------- /src/basis/source/cc-pvdz-ri: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/basis/source/cc-pvdz-ri -------------------------------------------------------------------------------- /src/basis/source/cc-pvqz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/basis/source/cc-pvqz -------------------------------------------------------------------------------- /src/basis/source/cc-pvqz-ri: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/basis/source/cc-pvqz-ri -------------------------------------------------------------------------------- /src/basis/source/cc-pvtz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/basis/source/cc-pvtz -------------------------------------------------------------------------------- /src/basis/source/cc-pvtz-ri: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/basis/source/cc-pvtz-ri -------------------------------------------------------------------------------- /src/basis/source/convert.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/basis/source/convert.py -------------------------------------------------------------------------------- /src/basis/source/qzvpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/basis/source/qzvpp -------------------------------------------------------------------------------- /src/basis/source/qzvpp-jkfit: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/basis/source/qzvpp-jkfit -------------------------------------------------------------------------------- /src/basis/source/sto-3g: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/basis/source/sto-3g -------------------------------------------------------------------------------- /src/basis/source/svp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/basis/source/svp -------------------------------------------------------------------------------- /src/basis/source/svp-jkfit: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/basis/source/svp-jkfit -------------------------------------------------------------------------------- /src/basis/source/tzvpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/basis/source/tzvpp -------------------------------------------------------------------------------- /src/basis/source/tzvpp-jkfit: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/basis/source/tzvpp-jkfit -------------------------------------------------------------------------------- /src/basis/sto-3g.json: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/basis/sto-3g.json -------------------------------------------------------------------------------- /src/basis/svp-jkfit.json: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/basis/svp-jkfit.json -------------------------------------------------------------------------------- /src/basis/svp.json: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/basis/svp.json -------------------------------------------------------------------------------- /src/basis/tzvpp-jkfit.json: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/basis/tzvpp-jkfit.json -------------------------------------------------------------------------------- /src/basis/tzvpp.json: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/basis/tzvpp.json -------------------------------------------------------------------------------- /src/ci/Makefile.am: -------------------------------------------------------------------------------- 1 | SUBDIRS = ciutil fci ras zfci 2 | -------------------------------------------------------------------------------- /src/ci/ciutil/Makefile.am: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/ci/ciutil/Makefile.am -------------------------------------------------------------------------------- /src/ci/ciutil/bitutil.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/ci/ciutil/bitutil.h -------------------------------------------------------------------------------- /src/ci/ciutil/ciblock.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/ci/ciutil/ciblock.h -------------------------------------------------------------------------------- /src/ci/ciutil/cistring.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/ci/ciutil/cistring.cc -------------------------------------------------------------------------------- /src/ci/ciutil/cistring.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/ci/ciutil/cistring.h -------------------------------------------------------------------------------- /src/ci/ciutil/cistringmap.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/ci/ciutil/cistringmap.h -------------------------------------------------------------------------------- /src/ci/ciutil/cistringset.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/ci/ciutil/cistringset.cc -------------------------------------------------------------------------------- /src/ci/ciutil/cistringset.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/ci/ciutil/cistringset.h -------------------------------------------------------------------------------- /src/ci/ciutil/citraits.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/ci/ciutil/citraits.h -------------------------------------------------------------------------------- /src/ci/fci/Makefile.am: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/ci/fci/Makefile.am -------------------------------------------------------------------------------- /src/ci/fci/citask.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/ci/fci/citask.h -------------------------------------------------------------------------------- /src/ci/fci/civec.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/ci/fci/civec.cc -------------------------------------------------------------------------------- /src/ci/fci/civec.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/ci/fci/civec.h -------------------------------------------------------------------------------- /src/ci/fci/determinants.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/ci/fci/determinants.cc -------------------------------------------------------------------------------- /src/ci/fci/determinants.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/ci/fci/determinants.h -------------------------------------------------------------------------------- /src/ci/fci/dist_form_sigma.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/ci/fci/dist_form_sigma.h -------------------------------------------------------------------------------- /src/ci/fci/distcivec.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/ci/fci/distcivec.cc -------------------------------------------------------------------------------- /src/ci/fci/distcivec.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/ci/fci/distcivec.h -------------------------------------------------------------------------------- /src/ci/fci/distfci.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/ci/fci/distfci.cc -------------------------------------------------------------------------------- /src/ci/fci/distfci.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/ci/fci/distfci.h -------------------------------------------------------------------------------- /src/ci/fci/distfci_ab.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/ci/fci/distfci_ab.h -------------------------------------------------------------------------------- /src/ci/fci/distfci_bb.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/ci/fci/distfci_bb.h -------------------------------------------------------------------------------- /src/ci/fci/distfci_rdm.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/ci/fci/distfci_rdm.cc -------------------------------------------------------------------------------- /src/ci/fci/dvec.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/ci/fci/dvec.cc -------------------------------------------------------------------------------- /src/ci/fci/dvec.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/ci/fci/dvec.h -------------------------------------------------------------------------------- /src/ci/fci/dvector_base.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/ci/fci/dvector_base.h -------------------------------------------------------------------------------- /src/ci/fci/fci.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/ci/fci/fci.cc -------------------------------------------------------------------------------- /src/ci/fci/fci.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/ci/fci/fci.h -------------------------------------------------------------------------------- /src/ci/fci/fci_base.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/ci/fci/fci_base.cc -------------------------------------------------------------------------------- /src/ci/fci/fci_base.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/ci/fci/fci_base.h -------------------------------------------------------------------------------- /src/ci/fci/fci_io.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/ci/fci/fci_io.cc -------------------------------------------------------------------------------- /src/ci/fci/fci_rdm.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/ci/fci/fci_rdm.cc -------------------------------------------------------------------------------- /src/ci/fci/fci_rdm_alpha.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/ci/fci/fci_rdm_alpha.cc -------------------------------------------------------------------------------- /src/ci/fci/fci_rdmderiv.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/ci/fci/fci_rdmderiv.cc -------------------------------------------------------------------------------- /src/ci/fci/harrison.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/ci/fci/harrison.h -------------------------------------------------------------------------------- /src/ci/fci/harrison_denom.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/ci/fci/harrison_denom.cc -------------------------------------------------------------------------------- /src/ci/fci/hzdenomtask.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/ci/fci/hzdenomtask.h -------------------------------------------------------------------------------- /src/ci/fci/hztasks.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/ci/fci/hztasks.h -------------------------------------------------------------------------------- /src/ci/fci/knowles.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/ci/fci/knowles.h -------------------------------------------------------------------------------- /src/ci/fci/knowles_denom.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/ci/fci/knowles_denom.cc -------------------------------------------------------------------------------- /src/ci/fci/modelci.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/ci/fci/modelci.cc -------------------------------------------------------------------------------- /src/ci/fci/modelci.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/ci/fci/modelci.h -------------------------------------------------------------------------------- /src/ci/fci/mofile.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/ci/fci/mofile.cc -------------------------------------------------------------------------------- /src/ci/fci/mofile.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/ci/fci/mofile.h -------------------------------------------------------------------------------- /src/ci/fci/prop1etask.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/ci/fci/prop1etask.h -------------------------------------------------------------------------------- /src/ci/fci/space.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/ci/fci/space.cc -------------------------------------------------------------------------------- /src/ci/fci/space.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/ci/fci/space.h -------------------------------------------------------------------------------- /src/ci/fci/space_base.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/ci/fci/space_base.cc -------------------------------------------------------------------------------- /src/ci/fci/space_base.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/ci/fci/space_base.h -------------------------------------------------------------------------------- /src/ci/ras/Makefile.am: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/ci/ras/Makefile.am -------------------------------------------------------------------------------- /src/ci/ras/apply_block.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/ci/ras/apply_block.h -------------------------------------------------------------------------------- /src/ci/ras/apply_operator.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/ci/ras/apply_operator.cc -------------------------------------------------------------------------------- /src/ci/ras/apply_operator.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/ci/ras/apply_operator.h -------------------------------------------------------------------------------- /src/ci/ras/civec_spinop.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/ci/ras/civec_spinop.cc -------------------------------------------------------------------------------- /src/ci/ras/civec_spinop.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/ci/ras/civec_spinop.h -------------------------------------------------------------------------------- /src/ci/ras/civector.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/ci/ras/civector.cc -------------------------------------------------------------------------------- /src/ci/ras/civector.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/ci/ras/civector.h -------------------------------------------------------------------------------- /src/ci/ras/civector_base.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/ci/ras/civector_base.h -------------------------------------------------------------------------------- /src/ci/ras/civector_impl.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/ci/ras/civector_impl.cc -------------------------------------------------------------------------------- /src/ci/ras/civector_impl.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/ci/ras/civector_impl.h -------------------------------------------------------------------------------- /src/ci/ras/denomtask.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/ci/ras/denomtask.h -------------------------------------------------------------------------------- /src/ci/ras/determinants.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/ci/ras/determinants.cc -------------------------------------------------------------------------------- /src/ci/ras/determinants.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/ci/ras/determinants.h -------------------------------------------------------------------------------- /src/ci/ras/form_sigma.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/ci/ras/form_sigma.cc -------------------------------------------------------------------------------- /src/ci/ras/form_sigma.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/ci/ras/form_sigma.h -------------------------------------------------------------------------------- /src/ci/ras/ras_space.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/ci/ras/ras_space.h -------------------------------------------------------------------------------- /src/ci/ras/rasci.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/ci/ras/rasci.cc -------------------------------------------------------------------------------- /src/ci/ras/rasci.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/ci/ras/rasci.h -------------------------------------------------------------------------------- /src/ci/ras/rasci_denom.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/ci/ras/rasci_denom.cc -------------------------------------------------------------------------------- /src/ci/ras/sparse_ij.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/ci/ras/sparse_ij.cc -------------------------------------------------------------------------------- /src/ci/ras/sparse_ij.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/ci/ras/sparse_ij.h -------------------------------------------------------------------------------- /src/ci/zfci/Makefile.am: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/ci/zfci/Makefile.am -------------------------------------------------------------------------------- /src/ci/zfci/fci_london.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/ci/zfci/fci_london.cc -------------------------------------------------------------------------------- /src/ci/zfci/fci_london.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/ci/zfci/fci_london.h -------------------------------------------------------------------------------- /src/ci/zfci/jop_london.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/ci/zfci/jop_london.cc -------------------------------------------------------------------------------- /src/ci/zfci/jop_london.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/ci/zfci/jop_london.h -------------------------------------------------------------------------------- /src/ci/zfci/reldvec.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/ci/zfci/reldvec.cc -------------------------------------------------------------------------------- /src/ci/zfci/reldvec.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/ci/zfci/reldvec.h -------------------------------------------------------------------------------- /src/ci/zfci/relfci.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/ci/zfci/relfci.cc -------------------------------------------------------------------------------- /src/ci/zfci/relfci.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/ci/zfci/relfci.h -------------------------------------------------------------------------------- /src/ci/zfci/reljop.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/ci/zfci/reljop.cc -------------------------------------------------------------------------------- /src/ci/zfci/reljop.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/ci/zfci/reljop.h -------------------------------------------------------------------------------- /src/ci/zfci/relspace.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/ci/zfci/relspace.cc -------------------------------------------------------------------------------- /src/ci/zfci/relspace.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/ci/zfci/relspace.h -------------------------------------------------------------------------------- /src/ci/zfci/zharrison.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/ci/zfci/zharrison.cc -------------------------------------------------------------------------------- /src/ci/zfci/zharrison.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/ci/zfci/zharrison.h -------------------------------------------------------------------------------- /src/ci/zfci/zharrison_io.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/ci/zfci/zharrison_io.cc -------------------------------------------------------------------------------- /src/ci/zfci/zharrison_rdm.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/ci/zfci/zharrison_rdm.cc -------------------------------------------------------------------------------- /src/ci/zfci/zmofile.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/ci/zfci/zmofile.cc -------------------------------------------------------------------------------- /src/ci/zfci/zmofile.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/ci/zfci/zmofile.h -------------------------------------------------------------------------------- /src/df/Makefile.am: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/df/Makefile.am -------------------------------------------------------------------------------- /src/df/breit2index.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/df/breit2index.cc -------------------------------------------------------------------------------- /src/df/breit2index.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/df/breit2index.h -------------------------------------------------------------------------------- /src/df/complexdf.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/df/complexdf.cc -------------------------------------------------------------------------------- /src/df/complexdf.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/df/complexdf.h -------------------------------------------------------------------------------- /src/df/complexdf_base.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/df/complexdf_base.cc -------------------------------------------------------------------------------- /src/df/complexdf_base.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/df/complexdf_base.h -------------------------------------------------------------------------------- /src/df/complexdfinttask.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/df/complexdfinttask.h -------------------------------------------------------------------------------- /src/df/df.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/df/df.cc -------------------------------------------------------------------------------- /src/df/df.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/df/df.h -------------------------------------------------------------------------------- /src/df/dfblock.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/df/dfblock.cc -------------------------------------------------------------------------------- /src/df/dfblock.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/df/dfblock.h -------------------------------------------------------------------------------- /src/df/dfdistt.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/df/dfdistt.cc -------------------------------------------------------------------------------- /src/df/dfdistt.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/df/dfdistt.h -------------------------------------------------------------------------------- /src/df/dfinttask.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/df/dfinttask.h -------------------------------------------------------------------------------- /src/df/dfinttask_old.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/df/dfinttask_old.h -------------------------------------------------------------------------------- /src/df/paralleldf.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/df/paralleldf.cc -------------------------------------------------------------------------------- /src/df/paralleldf.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/df/paralleldf.h -------------------------------------------------------------------------------- /src/df/relcdmatrix.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/df/relcdmatrix.cc -------------------------------------------------------------------------------- /src/df/relcdmatrix.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/df/relcdmatrix.h -------------------------------------------------------------------------------- /src/df/reldf.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/df/reldf.cc -------------------------------------------------------------------------------- /src/df/reldf.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/df/reldf.h -------------------------------------------------------------------------------- /src/df/reldfbase.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/df/reldfbase.h -------------------------------------------------------------------------------- /src/df/reldffull.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/df/reldffull.cc -------------------------------------------------------------------------------- /src/df/reldffull.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/df/reldffull.h -------------------------------------------------------------------------------- /src/df/reldffullt.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/df/reldffullt.cc -------------------------------------------------------------------------------- /src/df/reldffullt.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/df/reldffullt.h -------------------------------------------------------------------------------- /src/df/reldfhalf.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/df/reldfhalf.cc -------------------------------------------------------------------------------- /src/df/reldfhalf.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/df/reldfhalf.h -------------------------------------------------------------------------------- /src/global.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/global.h -------------------------------------------------------------------------------- /src/grad/Makefile.am: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/grad/Makefile.am -------------------------------------------------------------------------------- /src/grad/cpcasscf.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/grad/cpcasscf.cc -------------------------------------------------------------------------------- /src/grad/cpcasscf.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/grad/cpcasscf.h -------------------------------------------------------------------------------- /src/grad/cphf.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/grad/cphf.cc -------------------------------------------------------------------------------- /src/grad/cphf.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/grad/cphf.h -------------------------------------------------------------------------------- /src/grad/dkhgrad.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/grad/dkhgrad.cc -------------------------------------------------------------------------------- /src/grad/dkhgrad.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/grad/dkhgrad.h -------------------------------------------------------------------------------- /src/grad/finite.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/grad/finite.cc -------------------------------------------------------------------------------- /src/grad/finite.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/grad/finite.h -------------------------------------------------------------------------------- /src/grad/force.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/grad/force.cc -------------------------------------------------------------------------------- /src/grad/force.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/grad/force.h -------------------------------------------------------------------------------- /src/grad/gradeval.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/grad/gradeval.cc -------------------------------------------------------------------------------- /src/grad/gradeval.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/grad/gradeval.h -------------------------------------------------------------------------------- /src/grad/gradeval_base.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/grad/gradeval_base.cc -------------------------------------------------------------------------------- /src/grad/gradeval_base.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/grad/gradeval_base.h -------------------------------------------------------------------------------- /src/grad/gradinfo.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/grad/gradinfo.h -------------------------------------------------------------------------------- /src/grad/gradtask.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/grad/gradtask.cc -------------------------------------------------------------------------------- /src/grad/gradtask.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/grad/gradtask.hpp -------------------------------------------------------------------------------- /src/grad/hess.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/grad/hess.cc -------------------------------------------------------------------------------- /src/grad/hess.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/grad/hess.h -------------------------------------------------------------------------------- /src/grad/nacmtype.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/grad/nacmtype.h -------------------------------------------------------------------------------- /src/integral/Makefile.am: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/integral/Makefile.am -------------------------------------------------------------------------------- /src/integral/_carsph_00.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/integral/_carsph_00.cc -------------------------------------------------------------------------------- /src/integral/_carsph_10.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/integral/_carsph_10.cc -------------------------------------------------------------------------------- /src/integral/_carsph_11.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/integral/_carsph_11.cc -------------------------------------------------------------------------------- /src/integral/_carsph_20.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/integral/_carsph_20.cc -------------------------------------------------------------------------------- /src/integral/_carsph_21.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/integral/_carsph_21.cc -------------------------------------------------------------------------------- /src/integral/_carsph_22.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/integral/_carsph_22.cc -------------------------------------------------------------------------------- /src/integral/_carsph_30.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/integral/_carsph_30.cc -------------------------------------------------------------------------------- /src/integral/_carsph_31.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/integral/_carsph_31.cc -------------------------------------------------------------------------------- /src/integral/_carsph_32.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/integral/_carsph_32.cc -------------------------------------------------------------------------------- /src/integral/_carsph_33.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/integral/_carsph_33.cc -------------------------------------------------------------------------------- /src/integral/_carsph_40.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/integral/_carsph_40.cc -------------------------------------------------------------------------------- /src/integral/_carsph_41.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/integral/_carsph_41.cc -------------------------------------------------------------------------------- /src/integral/_carsph_42.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/integral/_carsph_42.cc -------------------------------------------------------------------------------- /src/integral/_carsph_43.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/integral/_carsph_43.cc -------------------------------------------------------------------------------- /src/integral/_carsph_44.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/integral/_carsph_44.cc -------------------------------------------------------------------------------- /src/integral/_carsph_50.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/integral/_carsph_50.cc -------------------------------------------------------------------------------- /src/integral/_carsph_51.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/integral/_carsph_51.cc -------------------------------------------------------------------------------- /src/integral/_carsph_52.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/integral/_carsph_52.cc -------------------------------------------------------------------------------- /src/integral/_carsph_53.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/integral/_carsph_53.cc -------------------------------------------------------------------------------- /src/integral/_carsph_54.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/integral/_carsph_54.cc -------------------------------------------------------------------------------- /src/integral/_carsph_55.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/integral/_carsph_55.cc -------------------------------------------------------------------------------- /src/integral/_carsph_60.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/integral/_carsph_60.cc -------------------------------------------------------------------------------- /src/integral/_carsph_61.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/integral/_carsph_61.cc -------------------------------------------------------------------------------- /src/integral/_carsph_62.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/integral/_carsph_62.cc -------------------------------------------------------------------------------- /src/integral/_carsph_63.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/integral/_carsph_63.cc -------------------------------------------------------------------------------- /src/integral/_carsph_64.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/integral/_carsph_64.cc -------------------------------------------------------------------------------- /src/integral/_carsph_65.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/integral/_carsph_65.cc -------------------------------------------------------------------------------- /src/integral/_carsph_66.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/integral/_carsph_66.cc -------------------------------------------------------------------------------- /src/integral/_carsph_70.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/integral/_carsph_70.cc -------------------------------------------------------------------------------- /src/integral/_carsph_71.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/integral/_carsph_71.cc -------------------------------------------------------------------------------- /src/integral/_carsph_72.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/integral/_carsph_72.cc -------------------------------------------------------------------------------- /src/integral/_carsph_73.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/integral/_carsph_73.cc -------------------------------------------------------------------------------- /src/integral/_carsph_74.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/integral/_carsph_74.cc -------------------------------------------------------------------------------- /src/integral/_carsph_75.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/integral/_carsph_75.cc -------------------------------------------------------------------------------- /src/integral/_carsph_76.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/integral/_carsph_76.cc -------------------------------------------------------------------------------- /src/integral/_carsph_77.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/integral/_carsph_77.cc -------------------------------------------------------------------------------- /src/integral/_hrr_20_11.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/integral/_hrr_20_11.cc -------------------------------------------------------------------------------- /src/integral/_hrr_30_21.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/integral/_hrr_30_21.cc -------------------------------------------------------------------------------- /src/integral/_hrr_40_22.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/integral/_hrr_40_22.cc -------------------------------------------------------------------------------- /src/integral/_hrr_40_31.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/integral/_hrr_40_31.cc -------------------------------------------------------------------------------- /src/integral/_hrr_50_32.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/integral/_hrr_50_32.cc -------------------------------------------------------------------------------- /src/integral/_hrr_50_41.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/integral/_hrr_50_41.cc -------------------------------------------------------------------------------- /src/integral/_hrr_60_33.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/integral/_hrr_60_33.cc -------------------------------------------------------------------------------- /src/integral/_hrr_60_42.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/integral/_hrr_60_42.cc -------------------------------------------------------------------------------- /src/integral/_hrr_60_51.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/integral/_hrr_60_51.cc -------------------------------------------------------------------------------- /src/integral/_hrr_70_43.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/integral/_hrr_70_43.cc -------------------------------------------------------------------------------- /src/integral/_hrr_70_52.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/integral/_hrr_70_52.cc -------------------------------------------------------------------------------- /src/integral/_hrr_70_61.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/integral/_hrr_70_61.cc -------------------------------------------------------------------------------- /src/integral/_hrr_80_44.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/integral/_hrr_80_44.cc -------------------------------------------------------------------------------- /src/integral/_hrr_80_53.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/integral/_hrr_80_53.cc -------------------------------------------------------------------------------- /src/integral/_hrr_80_62.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/integral/_hrr_80_62.cc -------------------------------------------------------------------------------- /src/integral/_hrr_80_71.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/integral/_hrr_80_71.cc -------------------------------------------------------------------------------- /src/integral/_hrr_90_54.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/integral/_hrr_90_54.cc -------------------------------------------------------------------------------- /src/integral/_hrr_90_63.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/integral/_hrr_90_63.cc -------------------------------------------------------------------------------- /src/integral/_hrr_90_72.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/integral/_hrr_90_72.cc -------------------------------------------------------------------------------- /src/integral/_hrr_a0_55.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/integral/_hrr_a0_55.cc -------------------------------------------------------------------------------- /src/integral/_hrr_a0_64.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/integral/_hrr_a0_64.cc -------------------------------------------------------------------------------- /src/integral/_hrr_a0_73.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/integral/_hrr_a0_73.cc -------------------------------------------------------------------------------- /src/integral/_hrr_b0_65.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/integral/_hrr_b0_65.cc -------------------------------------------------------------------------------- /src/integral/_hrr_b0_74.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/integral/_hrr_b0_74.cc -------------------------------------------------------------------------------- /src/integral/_hrr_c0_66.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/integral/_hrr_c0_66.cc -------------------------------------------------------------------------------- /src/integral/_hrr_c0_75.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/integral/_hrr_c0_75.cc -------------------------------------------------------------------------------- /src/integral/_hrr_d0_76.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/integral/_hrr_d0_76.cc -------------------------------------------------------------------------------- /src/integral/_hrr_e0_77.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/integral/_hrr_e0_77.cc -------------------------------------------------------------------------------- /src/integral/carsphlist.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/integral/carsphlist.cc -------------------------------------------------------------------------------- /src/integral/carsphlist.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/integral/carsphlist.h -------------------------------------------------------------------------------- /src/integral/compos/covrr.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/integral/compos/covrr.cc -------------------------------------------------------------------------------- /src/integral/comprys/cvrr.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/integral/comprys/cvrr.cc -------------------------------------------------------------------------------- /src/integral/csort.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/integral/csort.cc -------------------------------------------------------------------------------- /src/integral/csort_sph.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/integral/csort_sph.cc -------------------------------------------------------------------------------- /src/integral/ecp/ecpbatch.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/integral/ecp/ecpbatch.cc -------------------------------------------------------------------------------- /src/integral/ecp/ecpbatch.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/integral/ecp/ecpbatch.h -------------------------------------------------------------------------------- /src/integral/ecp/radial.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/integral/ecp/radial.cc -------------------------------------------------------------------------------- /src/integral/ecp/radial.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/integral/ecp/radial.h -------------------------------------------------------------------------------- /src/integral/ecp/wigner3j.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/integral/ecp/wigner3j.h -------------------------------------------------------------------------------- /src/integral/hrr_gen/main.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/integral/hrr_gen/main.cc -------------------------------------------------------------------------------- /src/integral/hrrlist.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/integral/hrrlist.cc -------------------------------------------------------------------------------- /src/integral/hrrlist.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/integral/hrrlist.h -------------------------------------------------------------------------------- /src/integral/integral.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/integral/integral.h -------------------------------------------------------------------------------- /src/integral/libint/libint.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/integral/libint/libint.h -------------------------------------------------------------------------------- /src/integral/os/gkcompute.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/integral/os/gkcompute.cc -------------------------------------------------------------------------------- /src/integral/os/gmcompute.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/integral/os/gmcompute.cc -------------------------------------------------------------------------------- /src/integral/os/gocompute.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/integral/os/gocompute.cc -------------------------------------------------------------------------------- /src/integral/os/mmbatch.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/integral/os/mmbatch.cc -------------------------------------------------------------------------------- /src/integral/os/mmbatch.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/integral/os/mmbatch.h -------------------------------------------------------------------------------- /src/integral/os/osintegral.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/integral/os/osintegral.h -------------------------------------------------------------------------------- /src/integral/os/ovrr.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/integral/os/ovrr.cc -------------------------------------------------------------------------------- /src/integral/os/sphmmbatch.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/integral/os/sphmmbatch.h -------------------------------------------------------------------------------- /src/integral/rys/_bvrr_drv.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/integral/rys/_bvrr_drv.h -------------------------------------------------------------------------------- /src/integral/rys/_gvrr_drv.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/integral/rys/_gvrr_drv.h -------------------------------------------------------------------------------- /src/integral/rys/_svrr_drv.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/integral/rys/_svrr_drv.h -------------------------------------------------------------------------------- /src/integral/rys/_vrr.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/integral/rys/_vrr.h -------------------------------------------------------------------------------- /src/integral/rys/_vrr_drv.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/integral/rys/_vrr_drv.h -------------------------------------------------------------------------------- /src/integral/rys/bcompute.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/integral/rys/bcompute.cc -------------------------------------------------------------------------------- /src/integral/rys/bvrr.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/integral/rys/bvrr.cc -------------------------------------------------------------------------------- /src/integral/rys/compute.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/integral/rys/compute.cc -------------------------------------------------------------------------------- /src/integral/rys/eribatch.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/integral/rys/eribatch.cc -------------------------------------------------------------------------------- /src/integral/rys/eribatch.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/integral/rys/eribatch.h -------------------------------------------------------------------------------- /src/integral/rys/gcompute.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/integral/rys/gcompute.cc -------------------------------------------------------------------------------- /src/integral/rys/gnaibatch.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/integral/rys/gnaibatch.h -------------------------------------------------------------------------------- /src/integral/rys/gradbatch.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/integral/rys/gradbatch.h -------------------------------------------------------------------------------- /src/integral/rys/gvrr.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/integral/rys/gvrr.cc -------------------------------------------------------------------------------- /src/integral/rys/inline.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/integral/rys/inline.h -------------------------------------------------------------------------------- /src/integral/rys/int2d.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/integral/rys/int2d.h -------------------------------------------------------------------------------- /src/integral/rys/naibatch.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/integral/rys/naibatch.cc -------------------------------------------------------------------------------- /src/integral/rys/naibatch.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/integral/rys/naibatch.h -------------------------------------------------------------------------------- /src/integral/rys/r0batch.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/integral/rys/r0batch.cc -------------------------------------------------------------------------------- /src/integral/rys/r0batch.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/integral/rys/r0batch.h -------------------------------------------------------------------------------- /src/integral/rys/r1batch.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/integral/rys/r1batch.cc -------------------------------------------------------------------------------- /src/integral/rys/r1batch.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/integral/rys/r1batch.h -------------------------------------------------------------------------------- /src/integral/rys/r2batch.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/integral/rys/r2batch.cc -------------------------------------------------------------------------------- /src/integral/rys/r2batch.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/integral/rys/r2batch.h -------------------------------------------------------------------------------- /src/integral/rys/rnbatch.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/integral/rys/rnbatch.h -------------------------------------------------------------------------------- /src/integral/rys/s2vrr.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/integral/rys/s2vrr.cc -------------------------------------------------------------------------------- /src/integral/rys/scaledata.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/integral/rys/scaledata.h -------------------------------------------------------------------------------- /src/integral/rys/scompute.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/integral/rys/scompute.cc -------------------------------------------------------------------------------- /src/integral/rys/sinline.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/integral/rys/sinline.h -------------------------------------------------------------------------------- /src/integral/rys/svrr.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/integral/rys/svrr.cc -------------------------------------------------------------------------------- /src/integral/rys/usvrr.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/integral/rys/usvrr.cc -------------------------------------------------------------------------------- /src/integral/rys/vrr.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/integral/rys/vrr.cc -------------------------------------------------------------------------------- /src/integral/smallints1e.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/integral/smallints1e.h -------------------------------------------------------------------------------- /src/integral/sort.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/integral/sort.cc -------------------------------------------------------------------------------- /src/integral/sort_sph.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/integral/sort_sph.cc -------------------------------------------------------------------------------- /src/integral/sortlist.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/integral/sortlist.cc -------------------------------------------------------------------------------- /src/integral/sortlist.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/integral/sortlist.h -------------------------------------------------------------------------------- /src/main.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/main.cc -------------------------------------------------------------------------------- /src/mat1e/Makefile.am: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/mat1e/Makefile.am -------------------------------------------------------------------------------- /src/mat1e/angmom.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/mat1e/angmom.cc -------------------------------------------------------------------------------- /src/mat1e/angmom.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/mat1e/angmom.h -------------------------------------------------------------------------------- /src/mat1e/cap.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/mat1e/cap.cc -------------------------------------------------------------------------------- /src/mat1e/cap.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/mat1e/cap.h -------------------------------------------------------------------------------- /src/mat1e/dipolematrix.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/mat1e/dipolematrix.cc -------------------------------------------------------------------------------- /src/mat1e/dipolematrix.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/mat1e/dipolematrix.h -------------------------------------------------------------------------------- /src/mat1e/dkhcore.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/mat1e/dkhcore.cc -------------------------------------------------------------------------------- /src/mat1e/dkhcore.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/mat1e/dkhcore.h -------------------------------------------------------------------------------- /src/mat1e/fermicontact.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/mat1e/fermicontact.cc -------------------------------------------------------------------------------- /src/mat1e/fermicontact.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/mat1e/fermicontact.h -------------------------------------------------------------------------------- /src/mat1e/giao/zhcore.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/mat1e/giao/zhcore.cc -------------------------------------------------------------------------------- /src/mat1e/giao/zhcore.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/mat1e/giao/zhcore.h -------------------------------------------------------------------------------- /src/mat1e/giao/zkinetic.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/mat1e/giao/zkinetic.cc -------------------------------------------------------------------------------- /src/mat1e/giao/zkinetic.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/mat1e/giao/zkinetic.h -------------------------------------------------------------------------------- /src/mat1e/giao/zoverlap.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/mat1e/giao/zoverlap.cc -------------------------------------------------------------------------------- /src/mat1e/giao/zoverlap.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/mat1e/giao/zoverlap.h -------------------------------------------------------------------------------- /src/mat1e/hcore.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/mat1e/hcore.cc -------------------------------------------------------------------------------- /src/mat1e/hcore.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/mat1e/hcore.h -------------------------------------------------------------------------------- /src/mat1e/hso.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/mat1e/hso.h -------------------------------------------------------------------------------- /src/mat1e/kinetic.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/mat1e/kinetic.cc -------------------------------------------------------------------------------- /src/mat1e/kinetic.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/mat1e/kinetic.h -------------------------------------------------------------------------------- /src/mat1e/matrix1e.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/mat1e/matrix1e.cc -------------------------------------------------------------------------------- /src/mat1e/matrix1e.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/mat1e/matrix1e.h -------------------------------------------------------------------------------- /src/mat1e/matrix1earray.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/mat1e/matrix1earray.h -------------------------------------------------------------------------------- /src/mat1e/mixedbasis.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/mat1e/mixedbasis.h -------------------------------------------------------------------------------- /src/mat1e/nai.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/mat1e/nai.cc -------------------------------------------------------------------------------- /src/mat1e/nai.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/mat1e/nai.h -------------------------------------------------------------------------------- /src/mat1e/overlap.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/mat1e/overlap.cc -------------------------------------------------------------------------------- /src/mat1e/overlap.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/mat1e/overlap.h -------------------------------------------------------------------------------- /src/mat1e/rel/breitint.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/mat1e/rel/breitint.cc -------------------------------------------------------------------------------- /src/mat1e/rel/breitint.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/mat1e/rel/breitint.h -------------------------------------------------------------------------------- /src/mat1e/rel/reldipole.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/mat1e/rel/reldipole.cc -------------------------------------------------------------------------------- /src/mat1e/rel/reldipole.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/mat1e/rel/reldipole.h -------------------------------------------------------------------------------- /src/mat1e/rel/relhcore.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/mat1e/rel/relhcore.cc -------------------------------------------------------------------------------- /src/mat1e/rel/relhcore.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/mat1e/rel/relhcore.h -------------------------------------------------------------------------------- /src/mat1e/rel/reloverlap.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/mat1e/rel/reloverlap.cc -------------------------------------------------------------------------------- /src/mat1e/rel/reloverlap.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/mat1e/rel/reloverlap.h -------------------------------------------------------------------------------- /src/mat1e/rel/small1e.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/mat1e/rel/small1e.cc -------------------------------------------------------------------------------- /src/mat1e/rel/small1e.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/mat1e/rel/small1e.h -------------------------------------------------------------------------------- /src/mat1e/rel/spinint.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/mat1e/rel/spinint.cc -------------------------------------------------------------------------------- /src/mat1e/rel/spinint.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/mat1e/rel/spinint.h -------------------------------------------------------------------------------- /src/mat1e/sohcore.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/mat1e/sohcore.cc -------------------------------------------------------------------------------- /src/mat1e/sohcore.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/mat1e/sohcore.h -------------------------------------------------------------------------------- /src/mat1e/spindipole.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/mat1e/spindipole.cc -------------------------------------------------------------------------------- /src/mat1e/spindipole.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/mat1e/spindipole.h -------------------------------------------------------------------------------- /src/molecule/Makefile.am: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/molecule/Makefile.am -------------------------------------------------------------------------------- /src/molecule/atom.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/molecule/atom.cc -------------------------------------------------------------------------------- /src/molecule/atom.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/molecule/atom.h -------------------------------------------------------------------------------- /src/molecule/carsph_shell.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/molecule/carsph_shell.h -------------------------------------------------------------------------------- /src/molecule/ecp.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/molecule/ecp.cc -------------------------------------------------------------------------------- /src/molecule/ecp.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/molecule/ecp.h -------------------------------------------------------------------------------- /src/molecule/molecule.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/molecule/molecule.cc -------------------------------------------------------------------------------- /src/molecule/molecule.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/molecule/molecule.h -------------------------------------------------------------------------------- /src/molecule/petite.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/molecule/petite.cc -------------------------------------------------------------------------------- /src/molecule/petite.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/molecule/petite.h -------------------------------------------------------------------------------- /src/molecule/shell.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/molecule/shell.cc -------------------------------------------------------------------------------- /src/molecule/shell.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/molecule/shell.h -------------------------------------------------------------------------------- /src/molecule/shell_base.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/molecule/shell_base.cc -------------------------------------------------------------------------------- /src/molecule/shell_base.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/molecule/shell_base.h -------------------------------------------------------------------------------- /src/molecule/shellecp.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/molecule/shellecp.cc -------------------------------------------------------------------------------- /src/molecule/shellecp.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/molecule/shellecp.h -------------------------------------------------------------------------------- /src/molecule/shellpair.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/molecule/shellpair.cc -------------------------------------------------------------------------------- /src/molecule/shellpair.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/molecule/shellpair.h -------------------------------------------------------------------------------- /src/molecule/soecp.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/molecule/soecp.h -------------------------------------------------------------------------------- /src/multi/Makefile.am: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/multi/Makefile.am -------------------------------------------------------------------------------- /src/multi/casscf/Makefile.am: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/multi/casscf/Makefile.am -------------------------------------------------------------------------------- /src/multi/casscf/casgrad.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/multi/casscf/casgrad.cc -------------------------------------------------------------------------------- /src/multi/casscf/casnoopt.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/multi/casscf/casnoopt.h -------------------------------------------------------------------------------- /src/multi/casscf/casscf.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/multi/casscf/casscf.cc -------------------------------------------------------------------------------- /src/multi/casscf/casscf.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/multi/casscf/casscf.h -------------------------------------------------------------------------------- /src/multi/casscf/cassecond.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/multi/casscf/cassecond.h -------------------------------------------------------------------------------- /src/multi/casscf/qvec.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/multi/casscf/qvec.cc -------------------------------------------------------------------------------- /src/multi/casscf/qvec.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/multi/casscf/qvec.h -------------------------------------------------------------------------------- /src/multi/casscf/rotfile.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/multi/casscf/rotfile.cc -------------------------------------------------------------------------------- /src/multi/casscf/rotfile.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/multi/casscf/rotfile.h -------------------------------------------------------------------------------- /src/multi/zcasscf/zcasscf.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/multi/zcasscf/zcasscf.cc -------------------------------------------------------------------------------- /src/multi/zcasscf/zcasscf.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/multi/zcasscf/zcasscf.h -------------------------------------------------------------------------------- /src/multi/zcasscf/zqvec.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/multi/zcasscf/zqvec.cc -------------------------------------------------------------------------------- /src/multi/zcasscf/zqvec.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/multi/zcasscf/zqvec.h -------------------------------------------------------------------------------- /src/opt/Makefile.am: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/opt/Makefile.am -------------------------------------------------------------------------------- /src/opt/compute_mep.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/opt/compute_mep.cc -------------------------------------------------------------------------------- /src/opt/compute_opt.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/opt/compute_opt.cc -------------------------------------------------------------------------------- /src/opt/constraint.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/opt/constraint.cc -------------------------------------------------------------------------------- /src/opt/constraint.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/opt/constraint.h -------------------------------------------------------------------------------- /src/opt/get_grad.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/opt/get_grad.cc -------------------------------------------------------------------------------- /src/opt/opt.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/opt/opt.cc -------------------------------------------------------------------------------- /src/opt/opt.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/opt/opt.h -------------------------------------------------------------------------------- /src/opt/optimize.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/opt/optimize.cc -------------------------------------------------------------------------------- /src/opt/optimize.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/opt/optimize.h -------------------------------------------------------------------------------- /src/opt/optinfo.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/opt/optinfo.h -------------------------------------------------------------------------------- /src/opt/qmmm.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/opt/qmmm.cc -------------------------------------------------------------------------------- /src/opt/qmmm.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/opt/qmmm.h -------------------------------------------------------------------------------- /src/opt/update.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/opt/update.cc -------------------------------------------------------------------------------- /src/prop/Makefile.am: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/prop/Makefile.am -------------------------------------------------------------------------------- /src/prop/current.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/prop/current.cc -------------------------------------------------------------------------------- /src/prop/current.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/prop/current.h -------------------------------------------------------------------------------- /src/prop/hyperfine.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/prop/hyperfine.cc -------------------------------------------------------------------------------- /src/prop/hyperfine.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/prop/hyperfine.h -------------------------------------------------------------------------------- /src/prop/momentum.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/prop/momentum.cc -------------------------------------------------------------------------------- /src/prop/momentum.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/prop/momentum.h -------------------------------------------------------------------------------- /src/prop/momentum_london.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/prop/momentum_london.cc -------------------------------------------------------------------------------- /src/prop/momentum_london.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/prop/momentum_london.h -------------------------------------------------------------------------------- /src/prop/momentum_point.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/prop/momentum_point.cc -------------------------------------------------------------------------------- /src/prop/momentum_point.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/prop/momentum_point.h -------------------------------------------------------------------------------- /src/prop/moprint.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/prop/moprint.cc -------------------------------------------------------------------------------- /src/prop/moprint.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/prop/moprint.h -------------------------------------------------------------------------------- /src/prop/multipole.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/prop/multipole.cc -------------------------------------------------------------------------------- /src/prop/multipole.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/prop/multipole.h -------------------------------------------------------------------------------- /src/prop/overlap_point.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/prop/overlap_point.cc -------------------------------------------------------------------------------- /src/prop/overlap_point.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/prop/overlap_point.h -------------------------------------------------------------------------------- /src/prop/sphmultipole.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/prop/sphmultipole.cc -------------------------------------------------------------------------------- /src/prop/sphmultipole.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/prop/sphmultipole.h -------------------------------------------------------------------------------- /src/pt2/Makefile.am: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/pt2/Makefile.am -------------------------------------------------------------------------------- /src/pt2/dmp2/dmp2.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/pt2/dmp2/dmp2.cc -------------------------------------------------------------------------------- /src/pt2/dmp2/dmp2.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/pt2/dmp2/dmp2.h -------------------------------------------------------------------------------- /src/pt2/mp2/mp2.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/pt2/mp2/mp2.cc -------------------------------------------------------------------------------- /src/pt2/mp2/mp2.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/pt2/mp2/mp2.h -------------------------------------------------------------------------------- /src/pt2/mp2/mp2accum.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/pt2/mp2/mp2accum.h -------------------------------------------------------------------------------- /src/pt2/mp2/mp2cache.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/pt2/mp2/mp2cache.cc -------------------------------------------------------------------------------- /src/pt2/mp2/mp2cache.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/pt2/mp2/mp2cache.h -------------------------------------------------------------------------------- /src/pt2/mp2/mp2grad.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/pt2/mp2/mp2grad.cc -------------------------------------------------------------------------------- /src/pt2/mp2/mp2grad.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/pt2/mp2/mp2grad.h -------------------------------------------------------------------------------- /src/pt2/nevpt2/nevpt2.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/pt2/nevpt2/nevpt2.cc -------------------------------------------------------------------------------- /src/pt2/nevpt2/nevpt2.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/pt2/nevpt2/nevpt2.h -------------------------------------------------------------------------------- /src/response/Makefile.am: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/response/Makefile.am -------------------------------------------------------------------------------- /src/response/cis.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/response/cis.cc -------------------------------------------------------------------------------- /src/response/cis.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/response/cis.h -------------------------------------------------------------------------------- /src/run_bagel.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/run_bagel.cc -------------------------------------------------------------------------------- /src/scf/Makefile.am: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/scf/Makefile.am -------------------------------------------------------------------------------- /src/scf/atomicdensities.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/scf/atomicdensities.cc -------------------------------------------------------------------------------- /src/scf/atomicdensities.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/scf/atomicdensities.h -------------------------------------------------------------------------------- /src/scf/dhf/dfock.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/scf/dhf/dfock.cc -------------------------------------------------------------------------------- /src/scf/dhf/dfock.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/scf/dhf/dfock.h -------------------------------------------------------------------------------- /src/scf/dhf/dirac.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/scf/dhf/dirac.cc -------------------------------------------------------------------------------- /src/scf/dhf/dirac.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/scf/dhf/dirac.h -------------------------------------------------------------------------------- /src/scf/dhf/diracgrad.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/scf/dhf/diracgrad.cc -------------------------------------------------------------------------------- /src/scf/fmm/box.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/scf/fmm/box.cc -------------------------------------------------------------------------------- /src/scf/fmm/box.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/scf/fmm/box.h -------------------------------------------------------------------------------- /src/scf/fmm/fmm.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/scf/fmm/fmm.cc -------------------------------------------------------------------------------- /src/scf/fmm/fmm.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/scf/fmm/fmm.h -------------------------------------------------------------------------------- /src/scf/giaohf/fock_london.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/scf/giaohf/fock_london.h -------------------------------------------------------------------------------- /src/scf/giaohf/rhf_london.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/scf/giaohf/rhf_london.cc -------------------------------------------------------------------------------- /src/scf/giaohf/rhf_london.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/scf/giaohf/rhf_london.h -------------------------------------------------------------------------------- /src/scf/hf/fock.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/scf/hf/fock.cc -------------------------------------------------------------------------------- /src/scf/hf/fock.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/scf/hf/fock.h -------------------------------------------------------------------------------- /src/scf/hf/fock_base.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/scf/hf/fock_base.cc -------------------------------------------------------------------------------- /src/scf/hf/fock_base.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/scf/hf/fock_base.h -------------------------------------------------------------------------------- /src/scf/hf/rhf.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/scf/hf/rhf.cc -------------------------------------------------------------------------------- /src/scf/hf/rhf.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/scf/hf/rhf.h -------------------------------------------------------------------------------- /src/scf/hf/rohf.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/scf/hf/rohf.cc -------------------------------------------------------------------------------- /src/scf/hf/rohf.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/scf/hf/rohf.h -------------------------------------------------------------------------------- /src/scf/hf/uhf.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/scf/hf/uhf.cc -------------------------------------------------------------------------------- /src/scf/hf/uhf.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/scf/hf/uhf.h -------------------------------------------------------------------------------- /src/scf/ks/dftgrid.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/scf/ks/dftgrid.cc -------------------------------------------------------------------------------- /src/scf/ks/dftgrid.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/scf/ks/dftgrid.h -------------------------------------------------------------------------------- /src/scf/ks/grid.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/scf/ks/grid.cc -------------------------------------------------------------------------------- /src/scf/ks/grid.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/scf/ks/grid.h -------------------------------------------------------------------------------- /src/scf/ks/ks.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/scf/ks/ks.cc -------------------------------------------------------------------------------- /src/scf/ks/ks.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/scf/ks/ks.h -------------------------------------------------------------------------------- /src/scf/ks/lebedev.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/scf/ks/lebedev.cc -------------------------------------------------------------------------------- /src/scf/ks/lebedevlist.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/scf/ks/lebedevlist.h -------------------------------------------------------------------------------- /src/scf/ks/xcfunc.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/scf/ks/xcfunc.h -------------------------------------------------------------------------------- /src/scf/levelshift.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/scf/levelshift.h -------------------------------------------------------------------------------- /src/scf/scf_base.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/scf/scf_base.cc -------------------------------------------------------------------------------- /src/scf/scf_base.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/scf/scf_base.h -------------------------------------------------------------------------------- /src/scf/slater2e.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/scf/slater2e.cc -------------------------------------------------------------------------------- /src/scf/sohf/sofock.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/scf/sohf/sofock.cc -------------------------------------------------------------------------------- /src/scf/sohf/sofock.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/scf/sohf/sofock.h -------------------------------------------------------------------------------- /src/scf/sohf/soscf.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/scf/sohf/soscf.cc -------------------------------------------------------------------------------- /src/scf/sohf/soscf.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/scf/sohf/soscf.h -------------------------------------------------------------------------------- /src/smith/Makefile.am: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/smith/Makefile.am -------------------------------------------------------------------------------- /src/smith/casa/CASA.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/smith/casa/CASA.cc -------------------------------------------------------------------------------- /src/smith/casa/CASA.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/smith/casa/CASA.h -------------------------------------------------------------------------------- /src/smith/casa/CASA_gamma.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/smith/casa/CASA_gamma.cc -------------------------------------------------------------------------------- /src/smith/casa/CASA_gen1.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/smith/casa/CASA_gen1.cc -------------------------------------------------------------------------------- /src/smith/casa/CASA_gen2.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/smith/casa/CASA_gen2.cc -------------------------------------------------------------------------------- /src/smith/casa/CASA_gen3.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/smith/casa/CASA_gen3.cc -------------------------------------------------------------------------------- /src/smith/casa/CASA_gen4.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/smith/casa/CASA_gen4.cc -------------------------------------------------------------------------------- /src/smith/casa/CASA_gen5.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/smith/casa/CASA_gen5.cc -------------------------------------------------------------------------------- /src/smith/casa/CASA_gen6.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/smith/casa/CASA_gen6.cc -------------------------------------------------------------------------------- /src/smith/caspt2/CASPT2.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/smith/caspt2/CASPT2.cc -------------------------------------------------------------------------------- /src/smith/caspt2/CASPT2.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/smith/caspt2/CASPT2.h -------------------------------------------------------------------------------- /src/smith/caspt2energy.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/smith/caspt2energy.cc -------------------------------------------------------------------------------- /src/smith/caspt2grad.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/smith/caspt2grad.cc -------------------------------------------------------------------------------- /src/smith/caspt2grad.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/smith/caspt2grad.h -------------------------------------------------------------------------------- /src/smith/denom.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/smith/denom.cc -------------------------------------------------------------------------------- /src/smith/denom.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/smith/denom.h -------------------------------------------------------------------------------- /src/smith/diagonal.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/smith/diagonal.cc -------------------------------------------------------------------------------- /src/smith/extrap.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/smith/extrap.h -------------------------------------------------------------------------------- /src/smith/futuretensor.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/smith/futuretensor.cc -------------------------------------------------------------------------------- /src/smith/futuretensor.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/smith/futuretensor.h -------------------------------------------------------------------------------- /src/smith/indexrange.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/smith/indexrange.cc -------------------------------------------------------------------------------- /src/smith/indexrange.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/smith/indexrange.h -------------------------------------------------------------------------------- /src/smith/loopgenerator.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/smith/loopgenerator.h -------------------------------------------------------------------------------- /src/smith/moint.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/smith/moint.cc -------------------------------------------------------------------------------- /src/smith/moint.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/smith/moint.h -------------------------------------------------------------------------------- /src/smith/mrci/MRCI.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/smith/mrci/MRCI.cc -------------------------------------------------------------------------------- /src/smith/mrci/MRCI.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/smith/mrci/MRCI.h -------------------------------------------------------------------------------- /src/smith/multitensor.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/smith/multitensor.cc -------------------------------------------------------------------------------- /src/smith/multitensor.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/smith/multitensor.h -------------------------------------------------------------------------------- /src/smith/orthogonal.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/smith/orthogonal.cc -------------------------------------------------------------------------------- /src/smith/orthogonal.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/smith/orthogonal.h -------------------------------------------------------------------------------- /src/smith/queue.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/smith/queue.cc -------------------------------------------------------------------------------- /src/smith/queue.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/smith/queue.h -------------------------------------------------------------------------------- /src/smith/smith.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/smith/smith.cc -------------------------------------------------------------------------------- /src/smith/smith.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/smith/smith.h -------------------------------------------------------------------------------- /src/smith/smith_info.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/smith/smith_info.cc -------------------------------------------------------------------------------- /src/smith/smith_info.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/smith/smith_info.h -------------------------------------------------------------------------------- /src/smith/smith_util.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/smith/smith_util.h -------------------------------------------------------------------------------- /src/smith/spinfreebase.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/smith/spinfreebase.cc -------------------------------------------------------------------------------- /src/smith/spinfreebase.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/smith/spinfreebase.h -------------------------------------------------------------------------------- /src/smith/storage.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/smith/storage.cc -------------------------------------------------------------------------------- /src/smith/storage.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/smith/storage.h -------------------------------------------------------------------------------- /src/smith/storagekramers.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/smith/storagekramers.h -------------------------------------------------------------------------------- /src/smith/subtask.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/smith/subtask.cc -------------------------------------------------------------------------------- /src/smith/subtask.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/smith/subtask.h -------------------------------------------------------------------------------- /src/smith/task.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/smith/task.h -------------------------------------------------------------------------------- /src/smith/tensor.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/smith/tensor.cc -------------------------------------------------------------------------------- /src/smith/tensor.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/smith/tensor.h -------------------------------------------------------------------------------- /src/static.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/static.cc -------------------------------------------------------------------------------- /src/test_main.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/test_main.cc -------------------------------------------------------------------------------- /src/testimpl/test_asd.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/testimpl/test_asd.cc -------------------------------------------------------------------------------- /src/testimpl/test_dyson.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/testimpl/test_dyson.cc -------------------------------------------------------------------------------- /src/testimpl/test_fci.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/testimpl/test_fci.cc -------------------------------------------------------------------------------- /src/testimpl/test_force.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/testimpl/test_force.cc -------------------------------------------------------------------------------- /src/testimpl/test_ks.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/testimpl/test_ks.cc -------------------------------------------------------------------------------- /src/testimpl/test_mp2.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/testimpl/test_mp2.cc -------------------------------------------------------------------------------- /src/testimpl/test_opt.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/testimpl/test_opt.cc -------------------------------------------------------------------------------- /src/testimpl/test_prop.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/testimpl/test_prop.cc -------------------------------------------------------------------------------- /src/testimpl/test_ras.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/testimpl/test_ras.cc -------------------------------------------------------------------------------- /src/testimpl/test_rel.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/testimpl/test_rel.cc -------------------------------------------------------------------------------- /src/testimpl/test_scf.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/testimpl/test_scf.cc -------------------------------------------------------------------------------- /src/testimpl/test_smith.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/testimpl/test_smith.cc -------------------------------------------------------------------------------- /src/testimpl/test_zfci.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/testimpl/test_zfci.cc -------------------------------------------------------------------------------- /src/util/Makefile.am: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/util/Makefile.am -------------------------------------------------------------------------------- /src/util/alpha.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/util/alpha.h -------------------------------------------------------------------------------- /src/util/archive.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/util/archive.h -------------------------------------------------------------------------------- /src/util/atommap.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/util/atommap.cc -------------------------------------------------------------------------------- /src/util/atommap.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/util/atommap.h -------------------------------------------------------------------------------- /src/util/combination.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/util/combination.hpp -------------------------------------------------------------------------------- /src/util/constants.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/util/constants.h -------------------------------------------------------------------------------- /src/util/exception.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/util/exception.h -------------------------------------------------------------------------------- /src/util/f77.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/util/f77.h -------------------------------------------------------------------------------- /src/util/f77_interface.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/util/f77_interface.cc -------------------------------------------------------------------------------- /src/util/input/Makefile.am: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/util/input/Makefile.am -------------------------------------------------------------------------------- /src/util/input/input.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/util/input/input.cc -------------------------------------------------------------------------------- /src/util/input/input.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/util/input/input.h -------------------------------------------------------------------------------- /src/util/io/Makefile.am: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/util/io/Makefile.am -------------------------------------------------------------------------------- /src/util/io/dfpcmo.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/util/io/dfpcmo.cc -------------------------------------------------------------------------------- /src/util/io/dfpcmo.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/util/io/dfpcmo.h -------------------------------------------------------------------------------- /src/util/io/fileio.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/util/io/fileio.h -------------------------------------------------------------------------------- /src/util/io/moldenin.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/util/io/moldenin.cc -------------------------------------------------------------------------------- /src/util/io/moldenin.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/util/io/moldenin.h -------------------------------------------------------------------------------- /src/util/io/moldenio.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/util/io/moldenio.cc -------------------------------------------------------------------------------- /src/util/io/moldenio.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/util/io/moldenio.h -------------------------------------------------------------------------------- /src/util/io/moldenout.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/util/io/moldenout.cc -------------------------------------------------------------------------------- /src/util/io/moldenout.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/util/io/moldenout.h -------------------------------------------------------------------------------- /src/util/kramers.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/util/kramers.h -------------------------------------------------------------------------------- /src/util/math/Makefile.am: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/util/math/Makefile.am -------------------------------------------------------------------------------- /src/util/math/algo.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/util/math/algo.cc -------------------------------------------------------------------------------- /src/util/math/algo.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/util/math/algo.h -------------------------------------------------------------------------------- /src/util/math/aughess.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/util/math/aughess.h -------------------------------------------------------------------------------- /src/util/math/bessel.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/util/math/bessel.h -------------------------------------------------------------------------------- /src/util/math/bfgs.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/util/math/bfgs.h -------------------------------------------------------------------------------- /src/util/math/comb.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/util/math/comb.h -------------------------------------------------------------------------------- /src/util/math/csymmatrix.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/util/math/csymmatrix.h -------------------------------------------------------------------------------- /src/util/math/davidson.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/util/math/davidson.h -------------------------------------------------------------------------------- /src/util/math/diagmatrix.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/util/math/diagmatrix.h -------------------------------------------------------------------------------- /src/util/math/diis.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/util/math/diis.h -------------------------------------------------------------------------------- /src/util/math/factorial.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/util/math/factorial.h -------------------------------------------------------------------------------- /src/util/math/gamma.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/util/math/gamma.h -------------------------------------------------------------------------------- /src/util/math/jacobi.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/util/math/jacobi.cc -------------------------------------------------------------------------------- /src/util/math/jacobi.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/util/math/jacobi.h -------------------------------------------------------------------------------- /src/util/math/legendre.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/util/math/legendre.h -------------------------------------------------------------------------------- /src/util/math/linearRM.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/util/math/linearRM.h -------------------------------------------------------------------------------- /src/util/math/matop.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/util/math/matop.h -------------------------------------------------------------------------------- /src/util/math/matrix.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/util/math/matrix.cc -------------------------------------------------------------------------------- /src/util/math/matrix.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/util/math/matrix.h -------------------------------------------------------------------------------- /src/util/math/matview.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/util/math/matview.cc -------------------------------------------------------------------------------- /src/util/math/matview.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/util/math/matview.h -------------------------------------------------------------------------------- /src/util/math/pairfile.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/util/math/pairfile.h -------------------------------------------------------------------------------- /src/util/math/quatern.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/util/math/quatern.cc -------------------------------------------------------------------------------- /src/util/math/quatern.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/util/math/quatern.h -------------------------------------------------------------------------------- /src/util/math/quatmatrix.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/util/math/quatmatrix.h -------------------------------------------------------------------------------- /src/util/math/transpose.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/util/math/transpose.cc -------------------------------------------------------------------------------- /src/util/math/vectorb.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/util/math/vectorb.h -------------------------------------------------------------------------------- /src/util/math/xyzfile.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/util/math/xyzfile.cc -------------------------------------------------------------------------------- /src/util/math/xyzfile.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/util/math/xyzfile.h -------------------------------------------------------------------------------- /src/util/math/zmatrix.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/util/math/zmatrix.cc -------------------------------------------------------------------------------- /src/util/math/zmatrix.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/util/math/zmatrix.h -------------------------------------------------------------------------------- /src/util/mkl_ext.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/util/mkl_ext.h -------------------------------------------------------------------------------- /src/util/muffle.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/util/muffle.h -------------------------------------------------------------------------------- /src/util/prim_op.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/util/prim_op.h -------------------------------------------------------------------------------- /src/util/prim_op_var.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/util/prim_op_var.h -------------------------------------------------------------------------------- /src/util/serialization.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/util/serialization.h -------------------------------------------------------------------------------- /src/util/simple.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/util/simple.h -------------------------------------------------------------------------------- /src/util/spinorinfo.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/util/spinorinfo.h -------------------------------------------------------------------------------- /src/util/string_util.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/util/string_util.h -------------------------------------------------------------------------------- /src/util/taskqueue.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/util/taskqueue.h -------------------------------------------------------------------------------- /src/util/timer.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/util/timer.h -------------------------------------------------------------------------------- /src/util/unpack.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/util/unpack.h -------------------------------------------------------------------------------- /src/util/vec.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/util/vec.h -------------------------------------------------------------------------------- /src/wfn/Makefile.am: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/wfn/Makefile.am -------------------------------------------------------------------------------- /src/wfn/ciwfn.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/wfn/ciwfn.h -------------------------------------------------------------------------------- /src/wfn/coeff.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/wfn/coeff.cc -------------------------------------------------------------------------------- /src/wfn/coeff.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/wfn/coeff.h -------------------------------------------------------------------------------- /src/wfn/contractmat.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/wfn/contractmat.cc -------------------------------------------------------------------------------- /src/wfn/contractmat.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/wfn/contractmat.h -------------------------------------------------------------------------------- /src/wfn/dyson.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/wfn/dyson.cc -------------------------------------------------------------------------------- /src/wfn/dyson.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/wfn/dyson.h -------------------------------------------------------------------------------- /src/wfn/fmminfo.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/wfn/fmminfo.cc -------------------------------------------------------------------------------- /src/wfn/fmminfo.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/wfn/fmminfo.h -------------------------------------------------------------------------------- /src/wfn/geometry.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/wfn/geometry.cc -------------------------------------------------------------------------------- /src/wfn/geometry.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/wfn/geometry.h -------------------------------------------------------------------------------- /src/wfn/get_energy.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/wfn/get_energy.cc -------------------------------------------------------------------------------- /src/wfn/get_energy.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/wfn/get_energy.h -------------------------------------------------------------------------------- /src/wfn/hcoreinfo.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/wfn/hcoreinfo.cc -------------------------------------------------------------------------------- /src/wfn/hcoreinfo.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/wfn/hcoreinfo.h -------------------------------------------------------------------------------- /src/wfn/localization.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/wfn/localization.cc -------------------------------------------------------------------------------- /src/wfn/localization.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/wfn/localization.h -------------------------------------------------------------------------------- /src/wfn/method.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/wfn/method.h -------------------------------------------------------------------------------- /src/wfn/molden_to_ref.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/wfn/molden_to_ref.h -------------------------------------------------------------------------------- /src/wfn/rdm.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/wfn/rdm.cc -------------------------------------------------------------------------------- /src/wfn/rdm.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/wfn/rdm.h -------------------------------------------------------------------------------- /src/wfn/reference.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/wfn/reference.cc -------------------------------------------------------------------------------- /src/wfn/reference.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/wfn/reference.h -------------------------------------------------------------------------------- /src/wfn/relreference.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/wfn/relreference.cc -------------------------------------------------------------------------------- /src/wfn/relreference.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/wfn/relreference.h -------------------------------------------------------------------------------- /src/wfn/zcoeff.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/wfn/zcoeff.cc -------------------------------------------------------------------------------- /src/wfn/zcoeff.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/wfn/zcoeff.h -------------------------------------------------------------------------------- /src/wfn/zreference.cc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/wfn/zreference.cc -------------------------------------------------------------------------------- /src/wfn/zreference.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/src/wfn/zreference.h -------------------------------------------------------------------------------- /test/benzene_svp_mp2.json: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/test/benzene_svp_mp2.json -------------------------------------------------------------------------------- /test/cuh2_ecp_hf.json: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/test/cuh2_ecp_hf.json -------------------------------------------------------------------------------- /test/h2o_svp_cas.json: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/test/h2o_svp_cas.json -------------------------------------------------------------------------------- /test/h2o_svp_fmm.json: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/test/h2o_svp_fmm.json -------------------------------------------------------------------------------- /test/h2o_svp_nevpt2.json: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/test/h2o_svp_nevpt2.json -------------------------------------------------------------------------------- /test/hbr_ecp_sohf.json: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/test/hbr_ecp_sohf.json -------------------------------------------------------------------------------- /test/hc_svp_rohf.json: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/test/hc_svp_rohf.json -------------------------------------------------------------------------------- /test/hc_svp_rohf_opt.json: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/test/hc_svp_rohf_opt.json -------------------------------------------------------------------------------- /test/hcl_svp_dfhf.json: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/test/hcl_svp_dfhf.json -------------------------------------------------------------------------------- /test/hcl_svp_dfhf_opt.json: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/test/hcl_svp_dfhf_opt.json -------------------------------------------------------------------------------- /test/he3_svp_asd-dmrg.json: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/test/he3_svp_asd-dmrg.json -------------------------------------------------------------------------------- /test/hf_mix2_dfhf.json: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/test/hf_mix2_dfhf.json -------------------------------------------------------------------------------- /test/hf_mix_dfhf.json: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/test/hf_mix_dfhf.json -------------------------------------------------------------------------------- /test/hf_mix_dfhf_opt.json: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/test/hf_mix_dfhf_opt.json -------------------------------------------------------------------------------- /test/hf_new_dfhf.json: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/test/hf_new_dfhf.json -------------------------------------------------------------------------------- /test/hf_read_mol_cart.json: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/test/hf_read_mol_cart.json -------------------------------------------------------------------------------- /test/hf_read_mol_sph.json: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/test/hf_read_mol_sph.json -------------------------------------------------------------------------------- /test/hf_sto3g_fci_hz.json: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/test/hf_sto3g_fci_hz.json -------------------------------------------------------------------------------- /test/hf_sto3g_fci_kh.json: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/test/hf_sto3g_fci_kh.json -------------------------------------------------------------------------------- /test/hf_svp_b3lyp.json: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/test/hf_svp_b3lyp.json -------------------------------------------------------------------------------- /test/hf_svp_b3lyp_opt.json: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/test/hf_svp_b3lyp_opt.json -------------------------------------------------------------------------------- /test/hf_svp_breit.json: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/test/hf_svp_breit.json -------------------------------------------------------------------------------- /test/hf_svp_cas_opt.json: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/test/hf_svp_cas_opt.json -------------------------------------------------------------------------------- /test/hf_svp_cis.json: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/test/hf_svp_cis.json -------------------------------------------------------------------------------- /test/hf_svp_coulomb.json: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/test/hf_svp_coulomb.json -------------------------------------------------------------------------------- /test/hf_svp_dfhf.json: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/test/hf_svp_dfhf.json -------------------------------------------------------------------------------- /test/hf_svp_dfhf_cart.json: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/test/hf_svp_dfhf_cart.json -------------------------------------------------------------------------------- /test/hf_svp_dfhf_dkh.json: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/test/hf_svp_dfhf_dkh.json -------------------------------------------------------------------------------- /test/hf_svp_dfhf_ext.json: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/test/hf_svp_dfhf_ext.json -------------------------------------------------------------------------------- /test/hf_svp_dfhf_grad.json: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/test/hf_svp_dfhf_grad.json -------------------------------------------------------------------------------- /test/hf_svp_dfhf_hess.json: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/test/hf_svp_dfhf_hess.json -------------------------------------------------------------------------------- /test/hf_svp_dfhf_opt.json: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/test/hf_svp_dfhf_opt.json -------------------------------------------------------------------------------- /test/hf_svp_gaunt.json: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/test/hf_svp_gaunt.json -------------------------------------------------------------------------------- /test/hf_svp_hf.json: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/test/hf_svp_hf.json -------------------------------------------------------------------------------- /test/hf_svp_london_hf.json: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/test/hf_svp_london_hf.json -------------------------------------------------------------------------------- /test/hf_svp_mp2_opt.json: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/test/hf_svp_mp2_opt.json -------------------------------------------------------------------------------- /test/hf_svp_sacas_opt.json: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/test/hf_svp_sacas_opt.json -------------------------------------------------------------------------------- /test/hf_write_mol_sph.json: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/test/hf_write_mol_sph.json -------------------------------------------------------------------------------- /test/hhe_svp_ras_full.json: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/test/hhe_svp_ras_full.json -------------------------------------------------------------------------------- /test/li2_tzvpp_cas43.json: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/test/li2_tzvpp_cas43.json -------------------------------------------------------------------------------- /test/lif_svp_cas22.json: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/test/lif_svp_cas22.json -------------------------------------------------------------------------------- /test/lih_tzvpp_cas22.json: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/test/lih_tzvpp_cas22.json -------------------------------------------------------------------------------- /test/oh_svp_uhf.json: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/test/oh_svp_uhf.json -------------------------------------------------------------------------------- /test/oh_svp_uhf_opt.json: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qsimulate-open/bagel/HEAD/test/oh_svp_uhf_opt.json --------------------------------------------------------------------------------