pyqmc:用于真实空间量子蒙特卡洛的Python库-源码

[{"title":"（ 88 个子文件 176KB ） pyqmc:用于真实空间量子蒙特卡洛的Python库-源码","children":[{"title":"pyqmc-master","children":[{"title":"setup.py <span style='color:#111;'> 1.02KB </span>","children":null,"spread":false},{"title":".gitignore <span style='color:#111;'> 1.70KB </span>","children":null,"spread":false},{"title":"requirements.txt <span style='color:#111;'> 24B </span>","children":null,"spread":false},{"title":".travis.yml <span style='color:#111;'> 403B </span>","children":null,"spread":false},{"title":"LICENSE <span style='color:#111;'> 1.05KB </span>","children":null,"spread":false},{"title":"doc","children":[{"title":"Makefile <span style='color:#111;'> 584B </span>","children":null,"spread":false},{"title":"source","children":[{"title":"install.rst <span style='color:#111;'> 631B </span>","children":null,"spread":false},{"title":"highlevel.rst <span style='color:#111;'> 102B </span>","children":null,"spread":false},{"title":"accumulators.rst <span style='color:#111;'> 313B </span>","children":null,"spread":false},{"title":"index.rst <span style='color:#111;'> 503B </span>","children":null,"spread":false},{"title":"snippets.md <span style='color:#111;'> 5.51KB </span>","children":null,"spread":false},{"title":"conf.py <span style='color:#111;'> 1.99KB </span>","children":null,"spread":false},{"title":"developer.rst <span style='color:#111;'> 119B </span>","children":null,"spread":false},{"title":"methods.rst <span style='color:#111;'> 528B </span>","children":null,"spread":false},{"title":"tutorial.md <span style='color:#111;'> 3.35KB </span>","children":null,"spread":false},{"title":"testwf.rst <span style='color:#111;'> 114B </span>","children":null,"spread":false},{"title":"benchmarking.md <span style='color:#111;'> 713B </span>","children":null,"spread":false},{"title":"func3d.rst <span style='color:#111;'> 106B </span>","children":null,"spread":false},{"title":"api_reference.rst <span style='color:#111;'> 154B </span>","children":null,"spread":false},{"title":"specific_instructions.md <span style='color:#111;'> 3.68KB </span>","children":null,"spread":false},{"title":"wavefunction.rst <span style='color:#111;'> 1.77KB </span>","children":null,"spread":false}],"spread":false}],"spread":true},{"title":".github","children":[{"title":"workflows","children":[{"title":"python-package.yml <span style='color:#111;'> 1.33KB </span>","children":null,"spread":false},{"title":"python-publish.yml <span style='color:#111;'> 865B </span>","children":null,"spread":false}],"spread":true}],"spread":true},{"title":"asv.conf.json <span style='color:#111;'> 6.71KB </span>","children":null,"spread":false},{"title":"examples","children":[{"title":"excited_state_analyze.py <span style='color:#111;'> 1.07KB </span>","children":null,"spread":false},{"title":"excited_state.py <span style='color:#111;'> 6.38KB </span>","children":null,"spread":false},{"title":"periodic_he.py <span style='color:#111;'> 1.51KB </span>","children":null,"spread":false},{"title":"he_recipe_mpi.py <span style='color:#111;'> 1.43KB </span>","children":null,"spread":false},{"title":"tutorial.ipynb <span style='color:#111;'> 147.46KB </span>","children":null,"spread":false},{"title":"he_recipe.py <span style='color:#111;'> 961B </span>","children":null,"spread":false},{"title":"he.py <span style='color:#111;'> 640B </span>","children":null,"spread":false},{"title":"dask_h2o.py <span style='color:#111;'> 1.32KB </span>","children":null,"spread":false}],"spread":true},{"title":"pyqmc","children":[{"title":"ewald.py <span style='color:#111;'> 18.83KB </span>","children":null,"spread":false},{"title":"eval_ecp.py <span style='color:#111;'> 6.34KB </span>","children":null,"spread":false},{"title":"determinant_tools.py <span style='color:#111;'> 3.66KB </span>","children":null,"spread":false},{"title":"hdftools.py <span style='color:#111;'> 1.18KB </span>","children":null,"spread":false},{"title":"reblock.py <span style='color:#111;'> 5.21KB </span>","children":null,"spread":false},{"title":"coord.py <span style='color:#111;'> 7.37KB </span>","children":null,"spread":false},{"title":"manybody_jastrow.py <span style='color:#111;'> 6.69KB </span>","children":null,"spread":false},{"title":"energy.py <span style='color:#111;'> 2.07KB </span>","children":null,"spread":false},{"title":"__init__.py <span style='color:#111;'> 11.01KB </span>","children":null,"spread":false},{"title":"optvariance.py <span style='color:#111;'> 1.70KB </span>","children":null,"spread":false},{"title":"func3d.py <span style='color:#111;'> 14.94KB </span>","children":null,"spread":false},{"title":"multiplywf.py <span style='color:#111;'> 3.99KB </span>","children":null,"spread":false},{"title":"pbc.py <span style='color:#111;'> 1.22KB </span>","children":null,"spread":false},{"title":"slater.py <span style='color:#111;'> 12.26KB </span>","children":null,"spread":false},{"title":"optimize_ortho.py <span style='color:#111;'> 25.20KB </span>","children":null,"spread":false},{"title":"supercell.py <span style='color:#111;'> 2.77KB </span>","children":null,"spread":false},{"title":"testwf.py <span style='color:#111;'> 8.05KB </span>","children":null,"spread":false},{"title":"linemin.py <span style='color:#111;'> 9.43KB </span>","children":null,"spread":false},{"title":"dmc.py <span style='color:#111;'> 12.96KB </span>","children":null,"spread":false},{"title":"obdm.py <span style='color:#111;'> 6.93KB </span>","children":null,"spread":false},{"title":"jastrowspin.py <span style='color:#111;'> 19.07KB </span>","children":null,"spread":false},{"title":"tbdm.py <span style='color:#111;'> 9.78KB </span>","children":null,"spread":false},{"title":"accumulators.py <span style='color:#111;'> 7.84KB </span>","children":null,"spread":false},{"title":"orbitals.py <span style='color:#111;'> 9.36KB </span>","children":null,"spread":false},{"title":"recipes.py <span style='color:#111;'> 5.44KB </span>","children":null,"spread":false},{"title":"mc.py <span style='color:#111;'> 8.23KB </span>","children":null,"spread":false},{"title":"distance.py <span style='color:#111;'> 4.46KB </span>","children":null,"spread":false}],"spread":false},{"title":"README.md <span style='color:#111;'> 558B </span>","children":null,"spread":false},{"title":"VERSION <span style='color:#111;'> 6B </span>","children":null,"spread":false},{"title":"tests","children":[{"title":"integration","children":[{"title":"test_periodic.py <span style='color:#111;'> 4.39KB </span>","children":null,"spread":false},{"title":"test_twist.py <span style='color:#111;'> 4.51KB </span>","children":null,"spread":false},{"title":"test_vmc_parallel.py <span style='color:#111;'> 693B </span>","children":null,"spread":false},{"title":"test_vmc.py <span style='color:#111;'> 2.56KB </span>","children":null,"spread":false},{"title":"test_shci_wf.py <span style='color:#111;'> 1.42KB </span>","children":null,"spread":false},{"title":"test_dmc.py <span style='color:#111;'> 2.22KB </span>","children":null,"spread":false},{"title":"test_obdm.py <span style='color:#111;'> 4.57KB </span>","children":null,"spread":false},{"title":"test_multislater.py <span style='color:#111;'> 2.94KB </span>","children":null,"spread":false},{"title":"test_ecp.py <span style='color:#111;'> 867B </span>","children":null,"spread":false},{"title":"test_tbdm.py <span style='color:#111;'> 8.97KB </span>","children":null,"spread":false},{"title":"test_complex_linemin.py <span style='color:#111;'> 1.04KB </span>","children":null,"spread":false}],"spread":false},{"title":"unit","children":[{"title":"test_overlap_derivative.py <span style='color:#111;'> 3.60KB </span>","children":null,"spread":false},{"title":"test_recover_pyscf.py <span style='color:#111;'> 1.15KB </span>","children":null,"spread":false},{"title":"test_sherman_morrison.py <span style='color:#111;'> 2.33KB </span>","children":null,"spread":false},{"title":"test_derivatives.py <span style='color:#111;'> 5.77KB </span>","children":null,"spread":false},{"title":"test_sq.py <span style='color:#111;'> 2.48KB </span>","children":null,"spread":false},{"title":"test_ewald.py <span style='color:#111;'> 3.85KB </span>","children":null,"spread":false},{"title":"test_minimal_image.py <span style='color:#111;'> 1.83KB </span>","children":null,"spread":false},{"title":"test_ecp_cutoff.py <span style='color:#111;'> 1.54KB </span>","children":null,"spread":false},{"title":"test_line_minimization.py <span style='color:#111;'> 1.02KB </span>","children":null,"spread":false},{"title":"test_constraints.py <span style='color:#111;'> 1.25KB </span>","children":null,"spread":false},{"title":"test_pbcs.py <span style='color:#111;'> 2.54KB </span>","children":null,"spread":false},{"title":"test_accumulators.py <span style='color:#111;'> 2.93KB </span>","children":null,"spread":false}],"spread":false}],"spread":true},{"title":"pytest.ini <span style='color:#111;'> 93B </span>","children":null,"spread":false},{"title":"benchmarks","children":[{"title":"__init__.py <span style='color:#111;'> 1B </span>","children":null,"spread":false},{"title":"c_solid_benchmark.py <span style='color:#111;'> 1.47KB </span>","children":null,"spread":false},{"title":"h2o_benchmark.py <span style='color:#111;'> 1.66KB </span>","children":null,"spread":false}],"spread":false}],"spread":false}],"spread":true}]