├── .circleci └── config.yml ├── .gitignore ├── DEVELOPING.md ├── LICENSE ├── Makefile ├── README.md ├── README_zh.md ├── src ├── config.h ├── determinant.h ├── hamiltonian.h ├── input.h ├── lib │ ├── json │ │ ├── LICENSE.MIT │ │ └── json.hpp │ ├── libcuckoo │ │ ├── CMakeLists.txt │ │ ├── LICENSE │ │ ├── cuckoohash_config.hh │ │ ├── cuckoohash_map.hh │ │ ├── cuckoohash_util.hh │ │ ├── libcuckoo-config.cmake │ │ ├── libcuckoo_bucket_container.hh │ │ └── mainpage.dox │ └── robin_hood │ │ ├── LICENSE │ │ └── robin_hood.h ├── main.cpp ├── run_wrapper.h ├── solver.h └── wavefunction.h └── test ├── README.md ├── example ├── c2_ccpvdz │ ├── FCIDUMP │ ├── README.md │ ├── input.json │ ├── output │ └── result.txt ├── cr2_ahlrichs │ ├── FCIDUMP │ ├── input.json │ └── result.txt ├── h2o_alternative │ ├── FCIDUMP │ ├── input.json │ └── result.txt ├── h2o_ccpvdz │ ├── FCIDUMP │ ├── README.md │ ├── input.json │ ├── output │ └── result.txt ├── h2o_sto3g │ ├── FCIDUMP │ ├── input.json │ └── result.txt ├── n2_ccpvdz │ ├── FCIDUMP │ ├── README.md │ ├── input.json │ ├── output │ └── result.txt ├── n2_ccpvdz_eps1e-2 │ ├── input.json │ └── result.txt └── n2_ccpvdz_triplet │ ├── FCIDUMP │ ├── input.json │ └── result.txt └── src ├── lib ├── LICENSE.txt └── doctest.h ├── test.h └── test_system.cpp /.circleci/config.yml: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/quan-tum/CDFCI/HEAD/.circleci/config.yml -------------------------------------------------------------------------------- /.gitignore: -------------------------------------------------------------------------------- 1 | .vscode/* 2 | *.exe -------------------------------------------------------------------------------- /DEVELOPING.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/quan-tum/CDFCI/HEAD/DEVELOPING.md -------------------------------------------------------------------------------- /LICENSE: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/quan-tum/CDFCI/HEAD/LICENSE -------------------------------------------------------------------------------- /Makefile: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/quan-tum/CDFCI/HEAD/Makefile -------------------------------------------------------------------------------- /README.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/quan-tum/CDFCI/HEAD/README.md -------------------------------------------------------------------------------- /README_zh.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/quan-tum/CDFCI/HEAD/README_zh.md -------------------------------------------------------------------------------- /src/config.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/quan-tum/CDFCI/HEAD/src/config.h -------------------------------------------------------------------------------- /src/determinant.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/quan-tum/CDFCI/HEAD/src/determinant.h -------------------------------------------------------------------------------- /src/hamiltonian.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/quan-tum/CDFCI/HEAD/src/hamiltonian.h -------------------------------------------------------------------------------- /src/input.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/quan-tum/CDFCI/HEAD/src/input.h -------------------------------------------------------------------------------- /src/lib/json/LICENSE.MIT: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/quan-tum/CDFCI/HEAD/src/lib/json/LICENSE.MIT -------------------------------------------------------------------------------- /src/lib/json/json.hpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/quan-tum/CDFCI/HEAD/src/lib/json/json.hpp -------------------------------------------------------------------------------- /src/lib/libcuckoo/CMakeLists.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/quan-tum/CDFCI/HEAD/src/lib/libcuckoo/CMakeLists.txt -------------------------------------------------------------------------------- /src/lib/libcuckoo/LICENSE: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/quan-tum/CDFCI/HEAD/src/lib/libcuckoo/LICENSE -------------------------------------------------------------------------------- /src/lib/libcuckoo/cuckoohash_config.hh: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/quan-tum/CDFCI/HEAD/src/lib/libcuckoo/cuckoohash_config.hh -------------------------------------------------------------------------------- /src/lib/libcuckoo/cuckoohash_map.hh: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/quan-tum/CDFCI/HEAD/src/lib/libcuckoo/cuckoohash_map.hh -------------------------------------------------------------------------------- /src/lib/libcuckoo/cuckoohash_util.hh: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/quan-tum/CDFCI/HEAD/src/lib/libcuckoo/cuckoohash_util.hh -------------------------------------------------------------------------------- /src/lib/libcuckoo/libcuckoo-config.cmake: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/quan-tum/CDFCI/HEAD/src/lib/libcuckoo/libcuckoo-config.cmake -------------------------------------------------------------------------------- /src/lib/libcuckoo/libcuckoo_bucket_container.hh: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/quan-tum/CDFCI/HEAD/src/lib/libcuckoo/libcuckoo_bucket_container.hh -------------------------------------------------------------------------------- /src/lib/libcuckoo/mainpage.dox: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/quan-tum/CDFCI/HEAD/src/lib/libcuckoo/mainpage.dox -------------------------------------------------------------------------------- /src/lib/robin_hood/LICENSE: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/quan-tum/CDFCI/HEAD/src/lib/robin_hood/LICENSE -------------------------------------------------------------------------------- /src/lib/robin_hood/robin_hood.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/quan-tum/CDFCI/HEAD/src/lib/robin_hood/robin_hood.h -------------------------------------------------------------------------------- /src/main.cpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/quan-tum/CDFCI/HEAD/src/main.cpp -------------------------------------------------------------------------------- /src/run_wrapper.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/quan-tum/CDFCI/HEAD/src/run_wrapper.h -------------------------------------------------------------------------------- /src/solver.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/quan-tum/CDFCI/HEAD/src/solver.h -------------------------------------------------------------------------------- /src/wavefunction.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/quan-tum/CDFCI/HEAD/src/wavefunction.h -------------------------------------------------------------------------------- /test/README.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/quan-tum/CDFCI/HEAD/test/README.md -------------------------------------------------------------------------------- /test/example/c2_ccpvdz/FCIDUMP: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/quan-tum/CDFCI/HEAD/test/example/c2_ccpvdz/FCIDUMP -------------------------------------------------------------------------------- /test/example/c2_ccpvdz/README.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/quan-tum/CDFCI/HEAD/test/example/c2_ccpvdz/README.md -------------------------------------------------------------------------------- /test/example/c2_ccpvdz/input.json: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/quan-tum/CDFCI/HEAD/test/example/c2_ccpvdz/input.json -------------------------------------------------------------------------------- /test/example/c2_ccpvdz/output: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/quan-tum/CDFCI/HEAD/test/example/c2_ccpvdz/output -------------------------------------------------------------------------------- /test/example/c2_ccpvdz/result.txt: -------------------------------------------------------------------------------- 1 | -75.6648364929 2e-4 -------------------------------------------------------------------------------- /test/example/cr2_ahlrichs/FCIDUMP: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/quan-tum/CDFCI/HEAD/test/example/cr2_ahlrichs/FCIDUMP -------------------------------------------------------------------------------- /test/example/cr2_ahlrichs/input.json: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/quan-tum/CDFCI/HEAD/test/example/cr2_ahlrichs/input.json -------------------------------------------------------------------------------- /test/example/cr2_ahlrichs/result.txt: -------------------------------------------------------------------------------- 1 | -2086.0767260622 1e-5 -------------------------------------------------------------------------------- /test/example/h2o_alternative/FCIDUMP: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/quan-tum/CDFCI/HEAD/test/example/h2o_alternative/FCIDUMP -------------------------------------------------------------------------------- /test/example/h2o_alternative/input.json: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/quan-tum/CDFCI/HEAD/test/example/h2o_alternative/input.json -------------------------------------------------------------------------------- /test/example/h2o_alternative/result.txt: -------------------------------------------------------------------------------- 1 | -76.2374286599 1e-5 -------------------------------------------------------------------------------- /test/example/h2o_ccpvdz/FCIDUMP: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/quan-tum/CDFCI/HEAD/test/example/h2o_ccpvdz/FCIDUMP -------------------------------------------------------------------------------- /test/example/h2o_ccpvdz/README.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/quan-tum/CDFCI/HEAD/test/example/h2o_ccpvdz/README.md -------------------------------------------------------------------------------- /test/example/h2o_ccpvdz/input.json: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/quan-tum/CDFCI/HEAD/test/example/h2o_ccpvdz/input.json -------------------------------------------------------------------------------- /test/example/h2o_ccpvdz/output: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/quan-tum/CDFCI/HEAD/test/example/h2o_ccpvdz/output -------------------------------------------------------------------------------- /test/example/h2o_ccpvdz/result.txt: -------------------------------------------------------------------------------- 1 | -76.2374438329 5e-6 2 | -------------------------------------------------------------------------------- /test/example/h2o_sto3g/FCIDUMP: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/quan-tum/CDFCI/HEAD/test/example/h2o_sto3g/FCIDUMP -------------------------------------------------------------------------------- /test/example/h2o_sto3g/input.json: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/quan-tum/CDFCI/HEAD/test/example/h2o_sto3g/input.json -------------------------------------------------------------------------------- /test/example/h2o_sto3g/result.txt: -------------------------------------------------------------------------------- 1 | -75.7161071528 1e-10 -------------------------------------------------------------------------------- /test/example/n2_ccpvdz/FCIDUMP: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/quan-tum/CDFCI/HEAD/test/example/n2_ccpvdz/FCIDUMP -------------------------------------------------------------------------------- /test/example/n2_ccpvdz/README.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/quan-tum/CDFCI/HEAD/test/example/n2_ccpvdz/README.md -------------------------------------------------------------------------------- /test/example/n2_ccpvdz/input.json: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/quan-tum/CDFCI/HEAD/test/example/n2_ccpvdz/input.json -------------------------------------------------------------------------------- /test/example/n2_ccpvdz/output: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/quan-tum/CDFCI/HEAD/test/example/n2_ccpvdz/output -------------------------------------------------------------------------------- /test/example/n2_ccpvdz/result.txt: -------------------------------------------------------------------------------- 1 | -109.2700596807 2e-5 -------------------------------------------------------------------------------- /test/example/n2_ccpvdz_eps1e-2/input.json: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/quan-tum/CDFCI/HEAD/test/example/n2_ccpvdz_eps1e-2/input.json -------------------------------------------------------------------------------- /test/example/n2_ccpvdz_eps1e-2/result.txt: -------------------------------------------------------------------------------- 1 | -109.2682043687 1e-5 -------------------------------------------------------------------------------- /test/example/n2_ccpvdz_triplet/FCIDUMP: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/quan-tum/CDFCI/HEAD/test/example/n2_ccpvdz_triplet/FCIDUMP -------------------------------------------------------------------------------- /test/example/n2_ccpvdz_triplet/input.json: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/quan-tum/CDFCI/HEAD/test/example/n2_ccpvdz_triplet/input.json -------------------------------------------------------------------------------- /test/example/n2_ccpvdz_triplet/result.txt: -------------------------------------------------------------------------------- 1 | -108.9814831395 1e-5 -------------------------------------------------------------------------------- /test/src/lib/LICENSE.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/quan-tum/CDFCI/HEAD/test/src/lib/LICENSE.txt -------------------------------------------------------------------------------- /test/src/lib/doctest.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/quan-tum/CDFCI/HEAD/test/src/lib/doctest.h -------------------------------------------------------------------------------- /test/src/test.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/quan-tum/CDFCI/HEAD/test/src/test.h -------------------------------------------------------------------------------- /test/src/test_system.cpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/quan-tum/CDFCI/HEAD/test/src/test_system.cpp --------------------------------------------------------------------------------