API reference for modules#
- jqmc package
- Submodules
- jqmc.atomic_orbital module
AOs_cart_dataAOs_cart_data.angular_momentumsAOs_cart_data.coefficientsAOs_cart_data.exponentsAOs_cart_data.nucleus_indexAOs_cart_data.num_aoAOs_cart_data.num_ao_primAOs_cart_data.orbital_indicesAOs_cart_data.polynominal_order_xAOs_cart_data.polynominal_order_yAOs_cart_data.polynominal_order_zAOs_cart_data.replace()AOs_cart_data.sanity_check()AOs_cart_data.structure_data
AOs_sphe_dataAOs_sphe_data.angular_momentumsAOs_sphe_data.coefficientsAOs_sphe_data.exponentsAOs_sphe_data.magnetic_quantum_numbersAOs_sphe_data.nucleus_indexAOs_sphe_data.num_aoAOs_sphe_data.num_ao_primAOs_sphe_data.orbital_indicesAOs_sphe_data.replace()AOs_sphe_data.sanity_check()AOs_sphe_data.structure_data
compute_AOs()compute_AOs_grad()compute_AOs_laplacian()compute_overlap_matrix()
- jqmc.coulomb_potential module
Coulomb_potential_dataCoulomb_potential_data.ang_momsCoulomb_potential_data.coefficientsCoulomb_potential_data.ecp_flagCoulomb_potential_data.exponentsCoulomb_potential_data.max_ang_mom_plus_1Coulomb_potential_data.nucleus_indexCoulomb_potential_data.num_ecpsCoulomb_potential_data.powersCoulomb_potential_data.replace()Coulomb_potential_data.sanity_check()Coulomb_potential_data.structure_dataCoulomb_potential_data.z_cores
compute_bare_coulomb_potential()compute_bare_coulomb_potential_el_el()compute_bare_coulomb_potential_el_ion()compute_bare_coulomb_potential_el_ion_element_wise()compute_bare_coulomb_potential_ion_ion()compute_coulomb_potential()compute_coulomb_potential_fast()compute_discretized_bare_coulomb_potential_el_ion_element_wise()compute_ecp_coulomb_potential()compute_ecp_coulomb_potential_fast()compute_ecp_local_parts_all_pairs()compute_ecp_non_local_part_all_pairs_jax_weights_grid_points()compute_ecp_non_local_parts_all_pairs()compute_ecp_non_local_parts_nearest_neighbors()compute_ecp_non_local_parts_nearest_neighbors_fast_update()
- jqmc.determinant module
Geminal_dataGeminal_data.accumulate_position_grad()Geminal_data.apply_ao_projected_paired_update_and_reproject()Geminal_data.apply_block_update()Geminal_data.collect_param_grads()Geminal_data.compute_orb_apiGeminal_data.compute_orb_grad_apiGeminal_data.compute_orb_laplacian_apiGeminal_data.convert_from_AOs_to_MOs()Geminal_data.convert_from_MOs_to_AOs()Geminal_data.is_ao_representationGeminal_data.is_mo_representationGeminal_data.lambda_matrixGeminal_data.num_electron_dnGeminal_data.num_electron_upGeminal_data.orb_data_dn_spinGeminal_data.orb_data_up_spinGeminal_data.orb_num_dnGeminal_data.orb_num_upGeminal_data.projection_operators()Geminal_data.replace()Geminal_data.sanity_check()Geminal_data.to_cartesian()Geminal_data.to_spherical()
compute_AS_regularization_factor()compute_AS_regularization_factor_fast_update()compute_det_geminal_all_elements()compute_geminal_all_elements()compute_geminal_dn_one_column_elements()compute_geminal_up_one_row_elements()compute_grads_and_laplacian_ln_Det_fast()
- jqmc.hamiltonians module
- jqmc.jastrow_factor module
Jastrow_NN_dataJastrow_NN_data.cutoffJastrow_NN_data.flat_shapeJastrow_NN_data.flatten_fnJastrow_NN_data.hidden_dimJastrow_NN_data.init_from_structure()Jastrow_NN_data.nn_defJastrow_NN_data.num_layersJastrow_NN_data.num_paramsJastrow_NN_data.num_rbfJastrow_NN_data.num_speciesJastrow_NN_data.paramsJastrow_NN_data.replace()Jastrow_NN_data.shapesJastrow_NN_data.species_lookupJastrow_NN_data.species_valuesJastrow_NN_data.structure_dataJastrow_NN_data.treedefJastrow_NN_data.unflatten_fn
Jastrow_dataJastrow_data.accumulate_position_grad()Jastrow_data.apply_block_update()Jastrow_data.collect_param_grads()Jastrow_data.jastrow_nn_dataJastrow_data.jastrow_one_body_dataJastrow_data.jastrow_three_body_dataJastrow_data.jastrow_two_body_dataJastrow_data.replace()Jastrow_data.sanity_check()Jastrow_data.to_cartesian()Jastrow_data.to_spherical()
Jastrow_one_body_dataJastrow_three_body_dataJastrow_three_body_data.compute_orb_apiJastrow_three_body_data.init_jastrow_three_body_data()Jastrow_three_body_data.j_matrixJastrow_three_body_data.orb_dataJastrow_three_body_data.orb_numJastrow_three_body_data.replace()Jastrow_three_body_data.sanity_check()Jastrow_three_body_data.to_cartesian()Jastrow_three_body_data.to_spherical()
Jastrow_two_body_dataNNJastrowcompute_Jastrow_one_body()compute_Jastrow_part()compute_Jastrow_three_body()compute_Jastrow_two_body()compute_grads_and_laplacian_Jastrow_one_body()compute_grads_and_laplacian_Jastrow_part()compute_grads_and_laplacian_Jastrow_three_body()compute_grads_and_laplacian_Jastrow_two_body()
- jqmc.jqmc_cli module
- jqmc.jqmc_gfmc module
GFMC_nGFMC_n.alatGFMC_n.bare_w_LGFMC_n.comput_position_derivGFMC_n.de_L_dRGFMC_n.de_L_dr_dnGFMC_n.de_L_dr_upGFMC_n.dln_Psi_dRGFMC_n.dln_Psi_dr_dnGFMC_n.dln_Psi_dr_upGFMC_n.domega_dr_dnGFMC_n.domega_dr_upGFMC_n.e_LGFMC_n.e_L2GFMC_n.get_E()GFMC_n.get_aF()GFMC_n.hamiltonian_dataGFMC_n.load_from_hdf5()GFMC_n.mcmc_counterGFMC_n.num_gfmc_collect_stepsGFMC_n.num_walkersGFMC_n.omega_dnGFMC_n.omega_upGFMC_n.run()GFMC_n.save_to_hdf5()GFMC_n.w_L
GFMC_tGFMC_t.alatGFMC_t.bare_w_LGFMC_t.comput_position_derivGFMC_t.de_L_dRGFMC_t.de_L_dr_dnGFMC_t.de_L_dr_upGFMC_t.dln_Psi_dRGFMC_t.dln_Psi_dr_dnGFMC_t.dln_Psi_dr_upGFMC_t.domega_dr_dnGFMC_t.domega_dr_upGFMC_t.e_LGFMC_t.e_L2GFMC_t.get_E()GFMC_t.get_aF()GFMC_t.hamiltonian_dataGFMC_t.load_from_hdf5()GFMC_t.mcmc_counterGFMC_t.num_gfmc_collect_stepsGFMC_t.num_walkersGFMC_t.omega_dnGFMC_t.omega_upGFMC_t.run()GFMC_t.save_to_hdf5()GFMC_t.w_L
- jqmc.jqmc_mcmc module
MCMCMCMC.comput_e_L_param_derivMCMC.comput_position_derivMCMC.compute_asr_gamma()MCMC.compute_log_WF_param_derivMCMC.de_L_dRMCMC.de_L_dcMCMC.de_L_dr_dnMCMC.de_L_dr_upMCMC.dln_Psi_dRMCMC.dln_Psi_dcMCMC.dln_Psi_dr_dnMCMC.dln_Psi_dr_upMCMC.domega_dr_dnMCMC.domega_dr_upMCMC.e_LMCMC.e_L2MCMC.get_E()MCMC.get_aF()MCMC.get_aH()MCMC.get_dln_WF()MCMC.get_gF()MCMC.hamiltonian_dataMCMC.load_from_hdf5()MCMC.mcmc_counterMCMC.num_walkersMCMC.omega_dnMCMC.omega_upMCMC.run()MCMC.run_optimize()MCMC.save_to_hdf5()MCMC.w_L
- jqmc.jqmc_miscs module
- jqmc.jqmc_tool module
ansatz_typehamiltonian_convert_wavefunction()hamiltonian_show_info()hamiltonian_to_xyz()lrdmc_compute_energy()lrdmc_compute_force()lrdmc_extrapolate_energy()lrdmc_generate_input()mcmc_compute_energy()mcmc_compute_force()mcmc_generate_input()orbital_typetrexio_convert_to()trexio_show_detail()trexio_show_info()vmc_analyze_output()vmc_generate_input()
- jqmc.molecular_orbital module
- jqmc.structure module
Structure_dataStructure_data.atomic_labelsStructure_data.atomic_numbersStructure_data.cellStructure_data.element_symbolsStructure_data.lattice_vec_aStructure_data.lattice_vec_bStructure_data.lattice_vec_cStructure_data.natomStructure_data.norm_vec_aStructure_data.norm_vec_bStructure_data.norm_vec_cStructure_data.ntypStructure_data.pbc_flagStructure_data.positionsStructure_data.recip_cellStructure_data.recip_vec_aStructure_data.recip_vec_bStructure_data.recip_vec_cStructure_data.replace()Structure_data.sanity_check()Structure_data.vec_aStructure_data.vec_bStructure_data.vec_c
- jqmc.swct module
- jqmc.trexio_wrapper module
- jqmc.wavefunction module
VariationalParameterBlockWavefunction_dataWavefunction_data.accumulate_position_grad()Wavefunction_data.apply_block_updates()Wavefunction_data.collect_param_grads()Wavefunction_data.flatten_param_grads()Wavefunction_data.geminal_dataWavefunction_data.get_variational_blocks()Wavefunction_data.jastrow_dataWavefunction_data.replace()Wavefunction_data.sanity_check()Wavefunction_data.with_diff_mask()Wavefunction_data.with_param_grad_mask()
compute_discretized_kinetic_energy()compute_discretized_kinetic_energy_fast_update()compute_kinetic_energy()compute_kinetic_energy_all_elements()compute_kinetic_energy_all_elements_fast_update()compute_nodal_distance()evaluate_determinant()evaluate_jastrow()evaluate_ln_wavefunction()evaluate_ln_wavefunction_fast()evaluate_wavefunction()f_epsilon_PW()
- Module contents
- jqmc_workflow package
- Subpackages
- Submodules
- jqmc_workflow.launcher module
- jqmc_workflow.lrdmc_ext_workflow module
- jqmc_workflow.lrdmc_workflow module
- jqmc_workflow.mcmc_workflow module
- jqmc_workflow.vmc_workflow module
- jqmc_workflow.wf_workflow module
- jqmc_workflow.workflow module
- Module contents
- Public API
ContainerFileFromInput_ParametersLRDMC_Diagnostic_DataLRDMC_Diagnostic_Data.atomic_forcesLRDMC_Diagnostic_Data.avg_num_projectionsLRDMC_Diagnostic_Data.energyLRDMC_Diagnostic_Data.energy_errorLRDMC_Diagnostic_Data.hamiltonian_data_fileLRDMC_Diagnostic_Data.jax_backendLRDMC_Diagnostic_Data.jax_devicesLRDMC_Diagnostic_Data.net_time_secLRDMC_Diagnostic_Data.num_mpi_processesLRDMC_Diagnostic_Data.num_walkers_per_processLRDMC_Diagnostic_Data.precompilation_time_secLRDMC_Diagnostic_Data.restart_checkpointLRDMC_Diagnostic_Data.stderr_tailLRDMC_Diagnostic_Data.survived_walkers_ratioLRDMC_Diagnostic_Data.timing_breakdownLRDMC_Diagnostic_Data.total_time_sec
LRDMC_Ext_Diagnostic_DataLRDMC_Ext_WorkflowLRDMC_WorkflowLauncherMCMC_Diagnostic_DataMCMC_Diagnostic_Data.acceptance_ratioMCMC_Diagnostic_Data.atomic_forcesMCMC_Diagnostic_Data.avg_walker_weightMCMC_Diagnostic_Data.energyMCMC_Diagnostic_Data.energy_errorMCMC_Diagnostic_Data.hamiltonian_data_fileMCMC_Diagnostic_Data.jax_backendMCMC_Diagnostic_Data.jax_devicesMCMC_Diagnostic_Data.net_time_secMCMC_Diagnostic_Data.num_mpi_processesMCMC_Diagnostic_Data.num_walkers_per_processMCMC_Diagnostic_Data.precompilation_time_secMCMC_Diagnostic_Data.restart_checkpointMCMC_Diagnostic_Data.stderr_tailMCMC_Diagnostic_Data.timing_breakdownMCMC_Diagnostic_Data.total_time_sec
MCMC_WorkflowVMC_Diagnostic_DataVMC_Diagnostic_Data.jax_backendVMC_Diagnostic_Data.jax_devicesVMC_Diagnostic_Data.num_mpi_processesVMC_Diagnostic_Data.num_walkers_per_processVMC_Diagnostic_Data.opt_timing_breakdownVMC_Diagnostic_Data.optimized_hamiltonianVMC_Diagnostic_Data.restart_checkpointVMC_Diagnostic_Data.stderr_tailVMC_Diagnostic_Data.stepsVMC_Diagnostic_Data.total_opt_stepsVMC_Diagnostic_Data.total_opt_time_sec
VMC_Step_DataVMC_Step_Data.acceptance_ratioVMC_Step_Data.avg_walker_weightVMC_Step_Data.energyVMC_Step_Data.energy_errorVMC_Step_Data.max_forceVMC_Step_Data.max_force_errorVMC_Step_Data.net_time_secVMC_Step_Data.precompilation_time_secVMC_Step_Data.signal_to_noise_ratioVMC_Step_Data.stepVMC_Step_Data.timing_breakdownVMC_Step_Data.total_time_sec
VMC_WorkflowValueFromWF_WorkflowWorkflowget_all_workflow_statuses()get_workflow_summary()parse_input_params()parse_lrdmc_ext_output()parse_lrdmc_output()parse_mcmc_output()parse_vmc_output()repair_forces_from_output()