Index

A

add_reactions() (ciderpress.models.train.MOLGP method) add_ueg_reactions() (ciderpress.models.train.MOLGP method)

AntisymRBFEvaluator (class in ciderpress.dft.xc_evaluator) ATCBasis (class in ciderpress.dft.lcao_convolutions) AtomicGridsIndexer (class in ciderpress.dft.grids_indexer)

B

BaseSettings (class in ciderpress.dft.settings) bounds (ciderpress.models.kernels.DiffTransform property)

build() (ciderpress.dft.xc_evaluator.FuncEvaluator method) (ciderpress.dft.xc_evaluator.NNEvaluator method)

C

calculate_vxc() (ciderpress.pyscf.analyzers.ElectronAnalyzer method) calculate_vxc_on_mo() (ciderpress.pyscf.analyzers.ElectronAnalyzer method) cider_functional_from_dict() (in module ciderpress.gpaw.calculator) CiderGGA (class in ciderpress.gpaw.cider_fft) CiderGGAPASDW (class in ciderpress.gpaw.cider_paw) CiderGPAW (class in ciderpress.gpaw.calculator) CiderGrids (class in ciderpress.pyscf.gen_cider_grid) CiderKernel (class in ciderpress.gpaw.cider_kernel) CiderMGGA (class in ciderpress.gpaw.cider_fft) CiderMGGAPASDW (class in ciderpress.gpaw.cider_paw) CiderNumInt (class in ciderpress.pyscf.numint) ciderpress.dft.baselines module ciderpress.dft.feat_normalizer module ciderpress.dft.grids_indexer module ciderpress.dft.lcao_convolutions module ciderpress.dft.lcao_interpolation module ciderpress.dft.lcao_nldf_generator module ciderpress.dft.model_utils module ciderpress.dft.plans module ciderpress.dft.pwutil module ciderpress.dft.settings module ciderpress.dft.transform_data module ciderpress.dft.xc_evaluator module ciderpress.dft.xc_evaluator2 module ciderpress.gpaw.atom_descriptor_utils module ciderpress.gpaw.atom_utils module ciderpress.gpaw.calculator module ciderpress.gpaw.cider_fft module ciderpress.gpaw.cider_kernel module ciderpress.gpaw.cider_paw module ciderpress.gpaw.cider_sl module ciderpress.gpaw.descriptors module ciderpress.gpaw.fit_paw_gauss_pot module ciderpress.gpaw.gpaw_grids module ciderpress.gpaw.interp_paw module ciderpress.gpaw.nldf_interface module ciderpress.models.dft_kernel module ciderpress.models.kernel_plans.kernel_tools module ciderpress.models.kernels module ciderpress.models.train module ciderpress.pyscf.analyzers module ciderpress.pyscf.descriptors module ciderpress.pyscf.dft module ciderpress.pyscf.gen_cider_grid module ciderpress.pyscf.nldf_convolutions module ciderpress.pyscf.numint module ciderpress.pyscf.pbc.dft module ciderpress.pyscf.pbc.numint module ciderpress.pyscf.pbc.sdmx_fft module ciderpress.pyscf.pbc.util module ciderpress.pyscf.rks_grad module

ciderpress.pyscf.sdmx module ciderpress.pyscf.sdmx_slow module ciderpress.pyscf.uks_grad module ciderpw_add_atom_info (C function) ciderpw_add_potential_vj (C function) ciderpw_allocate_buffers (C function) CIDERPW_C2C (C macro) ciderpw_compute_features (C function) ciderpw_compute_kernels (C function) ciderpw_compute_kernels_helper (C function) ciderpw_compute_kernels_sym (C function) ciderpw_compute_kernels_sym_helper (C function) ciderpw_compute_kernels_t (C function) ciderpw_compute_potential (C function) ciderpw_convolution_bwd (C function) ciderpw_convolution_fwd (C function) ciderpw_copy_work_array (C function) ciderpw_copy_work_array_real (C function) ciderpw_copy_work_array_recip (C function) ciderpw_create (C function) ciderpw_data (C type) ciderpw_data_obj (C struct) ciderpw_data_obj.cell (C var) ciderpw_data_obj.errorcode (C var) ciderpw_data_obj.fft_type (C var) ciderpw_data_obj.gLDA (C var) ciderpw_data_obj.icell (C var) ciderpw_data_obj.initialized (C var) ciderpw_data_obj.k2_G (C var) ciderpw_data_obj.kernel (C var) ciderpw_data_obj.kLDA (C var) ciderpw_data_obj.kx_G (C var) ciderpw_data_obj.ky_G (C var) ciderpw_data_obj.kz_G (C var) ciderpw_data_obj.mpi_rank (C var) ciderpw_data_obj.mpi_size (C var) ciderpw_data_obj.Ng (C var) ciderpw_data_obj.Nglobal (C var) ciderpw_data_obj.nk (C var) ciderpw_data_obj.nspin (C var) ciderpw_data_obj.plan_g2k (C var) ciderpw_data_obj.plan_k2g (C var) ciderpw_data_obj.work_array_size (C var) ciderpw_data_obj.work_ska (C var) ciderpw_data_obj.wt_G (C var) ciderpw_eval_feature_vj (C function) ciderpw_fill_atom_info (C function) ciderpw_finalize (C function) ciderpw_get_bound_inds (C function) ciderpw_get_local_size_and_lda (C function) ciderpw_get_real_size (C function) ciderpw_get_recip_size (C function) ciderpw_get_struct_size (C function) ciderpw_get_work_pointer (C function) ciderpw_get_work_size (C function) ciderpw_has_mpi (C function) ciderpw_kernel (C struct) ciderpw_kernel.expnts_ab (C var) ciderpw_kernel.expnts_ba (C var) ciderpw_kernel.kernel_type (C var) ciderpw_kernel.nalpha (C var) ciderpw_kernel.nbeta (C var) ciderpw_kernel.norms_ab (C var) ciderpw_kernel.norms_ba (C var) ciderpw_kernel.num_l1_feats (C var) ciderpw_kernel.work_size (C var) ciderpw_multiply_l1 (C function) ciderpw_new_anyspin (C function) ciderpw_nullify (C function) CIDERPW_PI (C macro) CIDERPW_R2C (C macro) ciderpw_set_atom_info (C function) ciderpw_set_unit_cell (C function) ciderpw_set_work (C function) ciderpw_setup_kernel (C function) ciderpw_unit_cell (C struct) ciderpw_unit_cell.dV (C var) ciderpw_unit_cell.Nglobal (C var) ciderpw_unit_cell.Nlocal (C var) ciderpw_unit_cell.offset (C var) ciderpw_unit_cell.vec (C var) ciderpw_zero_work (C function) ckernels (ciderpress.models.train.MOLGP property) cls (in module ciderpress.dft.transform_data) compute_likelihood() (ciderpress.models.train.MOLGP method) ConstantNormalizer (class in ciderpress.dft.feat_normalizer) ConvolutionCollection (class in ciderpress.dft.lcao_convolutions) ConvolutionCollectionK (class in ciderpress.dft.lcao_convolutions)

D

DensityNoise (class in ciderpress.models.kernels) DensityNormalizer (class in ciderpress.dft.feat_normalizer) DFGradients (class in ciderpress.pyscf.rks_grad) DFTKernel (class in ciderpress.models.dft_kernel) DFTKernel2 (class in ciderpress.models.dft_kernel) diag() (ciderpress.models.kernels.DensityNoise method) (ciderpress.models.kernels.DiffARBF method) (ciderpress.models.kernels.DiffLinearKernel method) (ciderpress.models.kernels.DiffPolyKernel method) (ciderpress.models.kernels.DiffTransform method) (ciderpress.models.kernels.ExponentialDensityNoise method) (ciderpress.models.kernels.FittedDensityNoise method) DiffAddLLRBF (class in ciderpress.models.kernels) DiffAddRQ (class in ciderpress.models.kernels)

DiffAntisymRBF (class in ciderpress.models.kernels) DiffARBF (class in ciderpress.models.kernels) DiffARBFV2 (class in ciderpress.models.kernels) DiffConstantKernel (class in ciderpress.models.kernels) DiffGGA (class in ciderpress.gpaw.interp_paw) DiffLinearKernel (class in ciderpress.models.kernels) DiffMGGA (class in ciderpress.gpaw.interp_paw) DiffPAWXCCorrection (class in ciderpress.gpaw.interp_paw) DiffPolyKernel (class in ciderpress.models.kernels) DiffRBF (class in ciderpress.models.kernels) DiffTransform (class in ciderpress.models.kernels) DiffWhiteKernel (class in ciderpress.models.kernels) dump() (ciderpress.dft.xc_evaluator.XCEvalSerializable method) (ciderpress.pyscf.analyzers.ElectronAnalyzer method)

E

ElectronAnalyzer (class in ciderpress.pyscf.analyzers) EMap (class in ciderpress.dft.transform_data) empty_coefs() (ciderpress.dft.plans.NLDFAuxiliaryPlan method) EmptySettings (class in ciderpress.dft.settings) eval_feat_exp() (ciderpress.dft.plans.NLDFAuxiliaryPlan method) eval_occd_full() (ciderpress.dft.plans.NLDFAuxiliaryPlan method) eval_rho_full() (ciderpress.dft.plans.NLDFAuxiliaryPlan method)

eval_rho_vi_() (ciderpress.dft.plans.NLDFAuxiliaryPlan method) eval_rho_vj_() (ciderpress.dft.plans.NLDFAuxiliaryPlan method) eval_vxc_full() (ciderpress.dft.plans.NLDFAuxiliaryPlan method) eval_vxc_vi_() (ciderpress.dft.plans.NLDFAuxiliaryPlan method) eval_vxc_vj_() (ciderpress.dft.plans.NLDFAuxiliaryPlan method) ExponentialDensityNoise (class in ciderpress.models.kernels) EXXSphGenerator (class in ciderpress.pyscf.sdmx)

F

FastPASDWCiderKernel (class in ciderpress.gpaw.atom_utils) feat_spec_list (ciderpress.dft.settings.NLDFSettings property) (ciderpress.dft.settings.NLDFSettingsVI property) (ciderpress.dft.settings.NLDFSettingsVIJ property) (ciderpress.dft.settings.NLDFSettingsVJ property) (ciderpress.dft.settings.NLDFSettingsVK property) FeatNormalizer (class in ciderpress.dft.feat_normalizer) FeatNormalizerList (class in ciderpress.dft.feat_normalizer) FeatureList (class in ciderpress.dft.transform_data) FeatureNormalizer (class in ciderpress.dft.transform_data) FeatureSettings (class in ciderpress.dft.settings) fft_plan_t (C type) FFTWrapper (class in ciderpress.gpaw.nldf_interface) fill_bwd() (ciderpress.dft.feat_normalizer.ConstantNormalizer method) (ciderpress.dft.feat_normalizer.DensityNormalizer method) (ciderpress.dft.feat_normalizer.FeatNormalizer method) (ciderpress.dft.feat_normalizer.GeneralNormalizer method) (ciderpress.dft.feat_normalizer.InhomogeneityNormalizer method)

fill_fwd() (ciderpress.dft.feat_normalizer.ConstantNormalizer method) (ciderpress.dft.feat_normalizer.DensityNormalizer method) (ciderpress.dft.feat_normalizer.FeatNormalizer method) (ciderpress.dft.feat_normalizer.GeneralNormalizer method) (ciderpress.dft.feat_normalizer.InhomogeneityNormalizer method) fit() (ciderpress.models.train.MOLGP method) fit_metric (ciderpress.dft.plans.SDMXFullPlan attribute) FittedDensityNoise (class in ciderpress.models.kernels) from_calc() (ciderpress.pyscf.analyzers.ElectronAnalyzer static method) from_dict() (ciderpress.dft.xc_evaluator.MappedDFTKernel class method) (ciderpress.dft.xc_evaluator.SplineSetEvaluator class method) (ciderpress.dft.xc_evaluator.XCEvalSerializable class method) FuncEvaluator (class in ciderpress.dft.xc_evaluator)

G

GeneralNormalizer (class in ciderpress.dft.feat_normalizer) get_a2q_fast() (ciderpress.dft.plans.NLDFSplinePlan method) get_agpr_kernel() (in module ciderpress.models.kernel_plans.kernel_tools) get_alpha() (in module ciderpress.dft.settings) get_antisym_rbf_kernel() (in module ciderpress.models.kernel_plans.kernel_tools) get_builtin_model_name() (in module ciderpress.dft.model_utils) get_cider_exponent() (in module ciderpress.dft.settings) get_cider_exponent_gga() (in module ciderpress.dft.settings) get_cider_functional() (in module ciderpress.gpaw.calculator) get_descriptors() (in module ciderpress.gpaw.descriptors) (in module ciderpress.pyscf.descriptors) get_drhodf_tuple() (ciderpress.dft.plans.NLDFAuxiliaryPlan method) get_ee_energy_density() (ciderpress.pyscf.analyzers.RHFAnalyzer method) get_feat() (ciderpress.dft.plans.SemilocalPlan method) get_feat_usps() (ciderpress.dft.settings.BaseSettings method) (ciderpress.dft.settings.EmptySettings method) (ciderpress.dft.settings.FeatureSettings method) (ciderpress.dft.settings.NLDFSettings method) (ciderpress.dft.settings.NLDFSettingsVI method) (ciderpress.dft.settings.NLDFSettingsVIJ method) (ciderpress.dft.settings.NLDFSettingsVJ method) (ciderpress.dft.settings.NLDFSettingsVK method) (ciderpress.dft.settings.SDMX1Settings method) (ciderpress.dft.settings.SDMXFullSettings method) (ciderpress.dft.settings.SDMXG1Settings method) (ciderpress.dft.settings.SDMXGSettings method) (ciderpress.dft.settings.SDMXSettings method) (ciderpress.dft.settings.SemilocalSettings method) get_features() (ciderpress.dft.plans.SDMXIntPlan method) get_function_to_convolve() (ciderpress.dft.plans.NLDFAuxiliaryPlan method) get_interpolation_arguments() (ciderpress.dft.plans.NLDFAuxiliaryPlan method) get_interpolation_coefficients() (ciderpress.dft.plans.NLDFAuxiliaryPlan method) get_k() (ciderpress.models.dft_kernel.DFTKernel method) get_k_and_deriv() (ciderpress.models.dft_kernel.DFTKernel method)

get_kctrl() (ciderpress.models.dft_kernel.DFTKernel method) get_occd() (ciderpress.dft.plans.SemilocalPlan method) get_params() (ciderpress.models.kernels.DiffTransform method) get_q2a() (ciderpress.dft.plans.NLDFAuxiliaryPlan method) get_rbf_kernel() (in module ciderpress.models.kernel_plans.kernel_tools) get_reasonable_normalizer() (ciderpress.dft.settings.BaseSettings method) (ciderpress.dft.settings.EmptySettings method) (ciderpress.dft.settings.FeatureSettings method) (ciderpress.dft.settings.NLDFSettings method) (ciderpress.dft.settings.NLDFSettingsVI method) (ciderpress.dft.settings.NLDFSettingsVIJ method) (ciderpress.dft.settings.NLDFSettingsVJ method) (ciderpress.dft.settings.NLDFSettingsVK method) (ciderpress.dft.settings.SDMX1Settings method) (ciderpress.dft.settings.SDMXFullSettings method) (ciderpress.dft.settings.SDMXG1Settings method) (ciderpress.dft.settings.SDMXGSettings method) (ciderpress.dft.settings.SDMXSettings method) (ciderpress.dft.settings.SemilocalSettings method) get_rho_tuple() (ciderpress.dft.plans.NLDFAuxiliaryPlan method) get_rs() (ciderpress.pyscf.analyzers.RHFAnalyzer method) get_s2() (in module ciderpress.dft.settings) get_single_orbital_tau() (in module ciderpress.dft.settings) get_slxc_settings() (in module ciderpress.dft.model_utils) get_transformed_interpolation_terms() (ciderpress.dft.plans.NLDFAuxiliaryPlan method) get_uniform_tau() (in module ciderpress.dft.settings) get_vxc() (ciderpress.dft.plans.SDMXIntPlan method) (ciderpress.dft.plans.SemilocalPlan method) (ciderpress.dft.plans.SemilocalPlan2 method) get_x0_usps() (ciderpress.dft.xc_evaluator.ModelWithNormalizer method) get_xc() (ciderpress.pyscf.analyzers.RHFAnalyzer method) get_xc_energy() (ciderpress.pyscf.analyzers.RHFAnalyzer method) GlobalLinearEvaluator (class in ciderpress.dft.xc_evaluator) Gradients (class in ciderpress.pyscf.rks_grad)

H

has_coul_list (ciderpress.dft.plans.SDMXPlan attribute)

hyperparameters (ciderpress.models.kernels.DiffTransform property)

I

InhomogeneityNormalizer (class in ciderpress.dft.feat_normalizer) initialize() (ciderpress.gpaw.calculator.CiderGPAW method) is_empty (ciderpress.dft.settings.BaseSettings property) is_stationary() (ciderpress.models.kernels.DiffAddLLRBF method) (ciderpress.models.kernels.DiffAddRQ method) (ciderpress.models.kernels.DiffARBFV2 method) (ciderpress.models.kernels.DiffLinearKernel method) (ciderpress.models.kernels.DiffPolyKernel method) (ciderpress.models.kernels.DiffTransform method)

K

k_and_deriv() (ciderpress.models.kernels.DiffAntisymRBF method) (ciderpress.models.kernels.DiffARBF method) (ciderpress.models.kernels.DiffRBF method) (ciderpress.models.kernels.PartialRBF method)

KernelEvaluator (class in ciderpress.dft.xc_evaluator)

L

LCAOInterpolator (class in ciderpress.dft.lcao_interpolation) LCAOInterpolatorDirect (class in ciderpress.dft.lcao_interpolation) LCAONLDFGenerator (class in ciderpress.dft.lcao_nldf_generator) LibCiderPW (class in ciderpress.gpaw.nldf_interface)

LMap (class in ciderpress.dft.transform_data) load() (ciderpress.dft.xc_evaluator.XCEvalSerializable class method) (ciderpress.pyscf.analyzers.ElectronAnalyzer static method) load_cider_model() (in module ciderpress.dft.model_utils) load_data() (ciderpress.models.train.MOLGP static method)

M

make_cider_calc() (in module ciderpress.pyscf.dft) (in module ciderpress.pyscf.pbc.dft) map() (ciderpress.models.dft_kernel.DFTKernel method) (ciderpress.models.dft_kernel.DFTKernel2 method) (ciderpress.models.train.MOLGP method) (ciderpress.models.train.MOLGP2 method) MappedDFTKernel (class in ciderpress.dft.xc_evaluator) MappedDFTKernel2 (class in ciderpress.dft.xc_evaluator2) MappedXC (class in ciderpress.dft.xc_evaluator) MappedXC2 (class in ciderpress.dft.xc_evaluator2) mode (ciderpress.models.dft_kernel.DFTKernel attribute) ModelWithNormalizer (class in ciderpress.dft.xc_evaluator) module ciderpress.dft.baselines ciderpress.dft.feat_normalizer ciderpress.dft.grids_indexer ciderpress.dft.lcao_convolutions ciderpress.dft.lcao_interpolation ciderpress.dft.lcao_nldf_generator ciderpress.dft.model_utils ciderpress.dft.plans ciderpress.dft.pwutil ciderpress.dft.settings ciderpress.dft.transform_data ciderpress.dft.xc_evaluator ciderpress.dft.xc_evaluator2 ciderpress.gpaw.atom_descriptor_utils ciderpress.gpaw.atom_utils ciderpress.gpaw.calculator ciderpress.gpaw.cider_fft ciderpress.gpaw.cider_kernel ciderpress.gpaw.cider_paw ciderpress.gpaw.cider_sl ciderpress.gpaw.descriptors ciderpress.gpaw.fit_paw_gauss_pot ciderpress.gpaw.gpaw_grids ciderpress.gpaw.interp_paw ciderpress.gpaw.nldf_interface ciderpress.models.dft_kernel ciderpress.models.kernel_plans.kernel_tools ciderpress.models.kernels ciderpress.models.train ciderpress.pyscf.analyzers ciderpress.pyscf.descriptors ciderpress.pyscf.dft ciderpress.pyscf.gen_cider_grid ciderpress.pyscf.nldf_convolutions ciderpress.pyscf.numint ciderpress.pyscf.pbc.dft ciderpress.pyscf.pbc.numint ciderpress.pyscf.pbc.sdmx_fft ciderpress.pyscf.pbc.util ciderpress.pyscf.rks_grad ciderpress.pyscf.sdmx ciderpress.pyscf.sdmx_slow ciderpress.pyscf.uks_grad

MOLGP (class in ciderpress.models.train) MOLGP2 (class in ciderpress.models.train)

N

N1 (ciderpress.dft.xc_evaluator.MappedDFTKernel property) new() (ciderpress.dft.plans.NLDFAuxiliaryPlan method) nfeat (ciderpress.dft.settings.BaseSettings property) (ciderpress.dft.settings.EmptySettings property) (ciderpress.dft.settings.FeatureSettings property) (ciderpress.dft.settings.NLDFSettings property) (ciderpress.dft.settings.SDMX1Settings property) (ciderpress.dft.settings.SDMXFullSettings property) (ciderpress.dft.settings.SDMXG1Settings property) (ciderpress.dft.settings.SDMXGSettings property) (ciderpress.dft.settings.SDMXSettings property) (ciderpress.dft.settings.SemilocalSettings property) (ciderpress.dft.xc_evaluator.MappedXC property) (ciderpress.dft.xc_evaluator.ModelWithNormalizer property) nldf_type (ciderpress.dft.settings.NLDFSettings property) NLDFAuxiliaryPlan (class in ciderpress.dft.plans) NLDFGaussianPlan (class in ciderpress.dft.plans) NLDFSettings (class in ciderpress.dft.settings) NLDFSettingsVI (class in ciderpress.dft.settings) NLDFSettingsVIJ (class in ciderpress.dft.settings) NLDFSettingsVJ (class in ciderpress.dft.settings) NLDFSettingsVK (class in ciderpress.dft.settings) NLDFSplinePlan (class in ciderpress.dft.plans)

NNEvaluator (class in ciderpress.dft.xc_evaluator) normalizer (ciderpress.dft.xc_evaluator.MappedXC property) nr_rks() (in module ciderpress.pyscf.numint) nr_uks() (in module ciderpress.pyscf.numint) num_feat_param_sets (ciderpress.dft.settings.NLDFSettings property) (ciderpress.dft.settings.NLDFSettingsVI property) (ciderpress.dft.settings.NLDFSettingsVIJ property) (ciderpress.dft.settings.NLDFSettingsVJ property) (ciderpress.dft.settings.NLDFSettingsVK property) num_kernels (ciderpress.models.train.MOLGP property) num_l0_feat (ciderpress.dft.plans.SDMXFullPlan property) (ciderpress.dft.plans.SDMXIntPlan property) (ciderpress.dft.plans.SDMXPlan property) num_l1_feat (ciderpress.dft.plans.SDMXFullPlan property) (ciderpress.dft.plans.SDMXIntPlan property) (ciderpress.dft.plans.SDMXPlan property) num_vi_feats (ciderpress.dft.settings.NLDFSettings property) (ciderpress.dft.settings.NLDFSettingsVI property) (ciderpress.dft.settings.NLDFSettingsVIJ property) (ciderpress.dft.settings.NLDFSettingsVJ property) (ciderpress.dft.settings.NLDFSettingsVK property) num_vi_ints (ciderpress.dft.plans.NLDFAuxiliaryPlan property) num_vj (ciderpress.dft.plans.NLDFAuxiliaryPlan property)

O

OmegaMap (class in ciderpress.dft.transform_data)

optimize_cov_and_noise_() (ciderpress.models.train.MOLGP method)

P

PartialARBF (class in ciderpress.models.kernels) PartialRBF (class in ciderpress.models.kernels)

PyscfNLDFGenerator (class in ciderpress.pyscf.nldf_convolutions) PySCFNLDFInitializer (class in ciderpress.pyscf.nldf_convolutions) PySCFSDMXInitializer (class in ciderpress.pyscf.sdmx)

R

RBFEvaluator (class in ciderpress.dft.xc_evaluator) requires_vector_input (ciderpress.models.kernels.DiffTransform property)

reset_reactions() (ciderpress.models.train.MOLGP method) RHFAnalyzer (class in ciderpress.pyscf.analyzers) RKSAnalyzer (in module ciderpress.pyscf.analyzers)

S

SDMX1Settings (class in ciderpress.dft.settings) SDMXFullPlan (class in ciderpress.dft.plans) SDMXFullSettings (class in ciderpress.dft.settings) SDMXG1Settings (class in ciderpress.dft.settings) SDMXGSettings (class in ciderpress.dft.settings) SDMXIntPlan (class in ciderpress.dft.plans) SDMXPlan (class in ciderpress.dft.plans) SDMXSettings (class in ciderpress.dft.settings) SemilocalPlan (class in ciderpress.dft.plans) SemilocalPlan2 (class in ciderpress.dft.plans) SemilocalSettings (class in ciderpress.dft.settings) set_control_points() (ciderpress.models.train.MOLGP method) set_device() (ciderpress.dft.xc_evaluator.NNEvaluator method) settings (ciderpress.dft.plans.SDMXFullPlan attribute) SignedUMap (class in ciderpress.dft.transform_data)

SLBMap (class in ciderpress.dft.transform_data) SLDMap (class in ciderpress.dft.transform_data) SLNMap (class in ciderpress.dft.transform_data) SLR2Map (class in ciderpress.dft.transform_data) SLR3Map (class in ciderpress.dft.transform_data) SLRMap (class in ciderpress.dft.transform_data) SLTMap (class in ciderpress.dft.transform_data) SLTWMap (class in ciderpress.dft.transform_data) SLXMap (class in ciderpress.dft.transform_data) SpinRBFEvaluator (class in ciderpress.dft.xc_evaluator) SpinSymARBF (class in ciderpress.models.kernels) SpinSymPoly (class in ciderpress.models.kernels) SpinSymRBF (class in ciderpress.models.kernels) SplineSetEvaluator (class in ciderpress.dft.xc_evaluator) store_mol_covs() (ciderpress.models.train.MOLGP method)

T

theta (ciderpress.models.kernels.DiffTransform property) TMap (class in ciderpress.dft.transform_data)

to_dict() (ciderpress.dft.xc_evaluator.MappedDFTKernel method) (ciderpress.dft.xc_evaluator.SplineSetEvaluator method) (ciderpress.dft.xc_evaluator.XCEvalSerializable method)

U

ueg_vector() (ciderpress.dft.settings.BaseSettings method) (ciderpress.dft.settings.EmptySettings method) (ciderpress.dft.settings.FeatureSettings method) (ciderpress.dft.settings.NLDFSettingsVI method) (ciderpress.dft.settings.NLDFSettingsVIJ method) (ciderpress.dft.settings.NLDFSettingsVJ method) (ciderpress.dft.settings.NLDFSettingsVK method) (ciderpress.dft.settings.SDMX1Settings method) (ciderpress.dft.settings.SDMXFullSettings method) (ciderpress.dft.settings.SDMXG1Settings method) (ciderpress.dft.settings.SDMXGSettings method) (ciderpress.dft.settings.SDMXSettings method) (ciderpress.dft.settings.SemilocalSettings method)

UHFAnalyzer (class in ciderpress.pyscf.analyzers) UKSAnalyzer (in module ciderpress.pyscf.analyzers) UMap (class in ciderpress.dft.transform_data)

V

V2Map (class in ciderpress.dft.transform_data) V3Map (class in ciderpress.dft.transform_data) V4Map (class in ciderpress.dft.transform_data)

validate_cider_composition() (in module ciderpress.dft.model_utils) VMap (class in ciderpress.dft.transform_data) VZMap (class in ciderpress.dft.transform_data)

W

WMap (class in ciderpress.dft.transform_data)

X

X1ctrl (ciderpress.models.dft_kernel.DFTKernel attribute) XCEvalSerializable (class in ciderpress.dft.xc_evaluator)

xkernels (ciderpress.models.train.MOLGP property) XMap (class in ciderpress.dft.transform_data)

Y

YMap (class in ciderpress.dft.transform_data)

Z

zero_coefs() (ciderpress.dft.plans.NLDFAuxiliaryPlan method)

zero_coefs_full() (ciderpress.dft.plans.NLDFAuxiliaryPlan method) ZMap (class in ciderpress.dft.transform_data)