Index

A

add_reactions() (ciderpress.models.train.MOLGP method) ADKernel (class in ciderpress.models.kernels) ALLOWED_I_SPECS_L0 (in module ciderpress.dft.settings) ALLOWED_I_SPECS_L1 (in module ciderpress.dft.settings)

ALLOWED_J_SPECS (in module ciderpress.dft.settings) ALLOWED_K_SPECS (in module ciderpress.dft.settings) ALLOWED_RHO_DAMPS (in module ciderpress.dft.settings) ALLOWED_RHO_MULTS (in module ciderpress.dft.settings)

B

BaseSettings (class in ciderpress.dft.settings)

bounds (ciderpress.models.kernels.ADKernel property) (ciderpress.models.kernels.DiffTransform property)

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) CiderGPAW (class in ciderpress.gpaw.calculator) ciderpress.dft.feat_normalizer module ciderpress.dft.plans module ciderpress.dft.settings module ciderpress.dft.transform_data module ciderpress.dft.xc_evaluator module ciderpress.dft.xc_evaluator2 module ciderpress.gpaw.calculator 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.pbc.dft 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) cls (in module ciderpress.dft.transform_data) ConstantNormalizer (class in ciderpress.dft.feat_normalizer)

D

DensityNoise (class in ciderpress.models.kernels) DensityNormalizer (class in ciderpress.dft.feat_normalizer) DFTKernel (class in ciderpress.models.dft_kernel) DFTKernel2 (class in ciderpress.models.dft_kernel) diag() (ciderpress.models.kernels.ADKernel method) (ciderpress.models.kernels.DensityNoise method) (ciderpress.models.kernels.DiffAdditiveMixin 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) (ciderpress.models.kernels.QARBF method) DiffAdditiveMixin (class in ciderpress.models.kernels)

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) DiffExponentiation (class in ciderpress.models.kernels) DiffLinearKernel (class in ciderpress.models.kernels) DiffPolyKernel (class in ciderpress.models.kernels) DiffProduct (class in ciderpress.models.kernels) DiffRBF (class in ciderpress.models.kernels) DiffSum (class in ciderpress.models.kernels) DiffTransform (class in ciderpress.models.kernels) DiffWhiteKernel (class in ciderpress.models.kernels) dump() (ciderpress.pyscf.analyzers.ElectronAnalyzer method)

E

ElectronAnalyzer (class in ciderpress.pyscf.analyzers) EMap (class in ciderpress.dft.transform_data) EmptySettings (class in ciderpress.dft.settings)

eval_feat_exp() (ciderpress.dft.plans.NLDFAuxiliaryPlan method) eval_rho_full() (ciderpress.dft.plans.NLDFAuxiliaryPlan method) eval_vxc_full() (ciderpress.dft.plans.NLDFAuxiliaryPlan method) ExponentialDensityNoise (class in ciderpress.models.kernels)

F

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) FeatureNormalizer (class in ciderpress.dft.transform_data) FeatureSettings (class in ciderpress.dft.settings) 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) FittedDensityNoise (class in ciderpress.models.kernels) FracLaplPlan (class in ciderpress.dft.plans) FracLaplSettings (class in ciderpress.dft.settings) from_calc() (ciderpress.pyscf.analyzers.ElectronAnalyzer static method)

G

GeneralNormalizer (class in ciderpress.dft.feat_normalizer) get_a2q_fast() (ciderpress.dft.plans.NLDFSplinePlan method) 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.pyscf.descriptors) get_ee_energy_density() (ciderpress.pyscf.analyzers.RHFAnalyzer method) get_feat_usps (ciderpress.dft.settings.HybridSettings property) get_feat_usps() (ciderpress.dft.settings.BaseSettings method) (ciderpress.dft.settings.EmptySettings method) (ciderpress.dft.settings.FeatureSettings method) (ciderpress.dft.settings.FracLaplSettings 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.SADMSettings 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.SADMPlan method) get_function_to_convolve() (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_params() (ciderpress.models.kernels.ADKernel method) (ciderpress.models.kernels.DiffTransform method) (ciderpress.models.kernels.SpinSymKernel method) get_q2a() (ciderpress.dft.plans.NLDFAuxiliaryPlan method) get_reasonable_normalizer() (ciderpress.dft.settings.BaseSettings method) (ciderpress.dft.settings.EmptySettings method) (ciderpress.dft.settings.FeatureSettings method) (ciderpress.dft.settings.FracLaplSettings method) (ciderpress.dft.settings.HybridSettings 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.SADMSettings 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_rs() (ciderpress.pyscf.analyzers.RHFAnalyzer method) get_vec_eval() (in module ciderpress.dft.xc_evaluator) get_xc() (ciderpress.pyscf.analyzers.RHFAnalyzer method) get_xc_energy() (ciderpress.pyscf.analyzers.RHFAnalyzer method)

H

HybridPlan (class in ciderpress.dft.plans) HybridSettings (class in ciderpress.dft.settings)

hyperparameters (ciderpress.models.kernels.ADKernel property) (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.ADKernel method) (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)

L

LMap (class in ciderpress.dft.transform_data)

load() (ciderpress.pyscf.analyzers.ElectronAnalyzer 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) mode (ciderpress.models.dft_kernel.DFTKernel attribute) module ciderpress.dft.feat_normalizer ciderpress.dft.plans ciderpress.dft.settings ciderpress.dft.transform_data ciderpress.dft.xc_evaluator ciderpress.dft.xc_evaluator2 ciderpress.gpaw.calculator 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.pbc.dft

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

N

nfeat (ciderpress.dft.settings.BaseSettings property) (ciderpress.dft.settings.EmptySettings property) (ciderpress.dft.settings.FeatureSettings property) (ciderpress.dft.settings.FracLaplSettings property) (ciderpress.dft.settings.HybridSettings property) (ciderpress.dft.settings.NLDFSettings property) (ciderpress.dft.settings.SADMSettings 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) 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) 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_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_vj (ciderpress.dft.plans.NLDFAuxiliaryPlan property)

O

OmegaMap (class in ciderpress.dft.transform_data)

P

PartialARBF (class in ciderpress.models.kernels)

PartialRBF (class in ciderpress.models.kernels)

Q

QARBF (class in ciderpress.models.kernels)

R

requires_vector_input (ciderpress.models.kernels.ADKernel property) (ciderpress.models.kernels.DiffTransform property)

RHFAnalyzer (class in ciderpress.pyscf.analyzers) RKSAnalyzer (in module ciderpress.pyscf.analyzers)

S

SADMPlan (class in ciderpress.dft.plans) SADMSettings (class in ciderpress.dft.settings) SDMX1Settings (class in ciderpress.dft.settings) SDMXBaseSettings (class in ciderpress.dft.settings) SDMXFullSettings (class in ciderpress.dft.settings) SDMXG1Settings (class in ciderpress.dft.settings) SDMXGSettings (class in ciderpress.dft.settings) SDMXSettings (class in ciderpress.dft.settings) SemilocalSettings (class in ciderpress.dft.settings) set_control_points() (ciderpress.models.train.MOLGP method) SignedUMap (class in ciderpress.dft.transform_data) SingleDot (class in ciderpress.models.kernels) SingleRBF (class in ciderpress.models.kernels) SLBMap (class in ciderpress.dft.transform_data) SLDMap (class in ciderpress.dft.transform_data)

SLNMap (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) SPEC_USPS (in module ciderpress.dft.settings) SpinSymARBF (class in ciderpress.models.kernels) SpinSymKernel (class in ciderpress.models.kernels) SpinSymPoly (class in ciderpress.models.kernels) SpinSymRBF (class in ciderpress.models.kernels) store_mol_covs() (ciderpress.models.train.MOLGP method) SubsetAddLLRBF (class in ciderpress.models.kernels) SubsetAddRQ (class in ciderpress.models.kernels) SubsetARBF (class in ciderpress.models.kernels) SubsetPoly (class in ciderpress.models.kernels) SubsetRBF (class in ciderpress.models.kernels)

T

theta (ciderpress.models.kernels.ADKernel property) (ciderpress.models.kernels.DiffTransform property)

TMap (class in ciderpress.dft.transform_data)

U

ueg_vector (ciderpress.dft.settings.HybridSettings property) ueg_vector() (ciderpress.dft.settings.BaseSettings method) (ciderpress.dft.settings.EmptySettings method) (ciderpress.dft.settings.FeatureSettings method) (ciderpress.dft.settings.FracLaplSettings method) (ciderpress.dft.settings.NLDFSettingsVI method) (ciderpress.dft.settings.NLDFSettingsVIJ method) (ciderpress.dft.settings.NLDFSettingsVJ method) (ciderpress.dft.settings.NLDFSettingsVK method) (ciderpress.dft.settings.SADMSettings 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) 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)

XMap (class in ciderpress.dft.transform_data)

Y

YMap (class in ciderpress.dft.transform_data)

Z

ZMap (class in ciderpress.dft.transform_data)