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

ciderpress.dft.settings module ciderpress.models.dft_kernel module ciderpress.models.kernel_plans.kernel_tools module ciderpress.models.kernels module ciderpress.models.train module ciderpress.pyscf.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)

D

DensityNoise (class in ciderpress.models.kernels) 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)

E

EmptySettings (class in ciderpress.dft.settings)

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)

FeatureSettings (class in ciderpress.dft.settings) FittedDensityNoise (class in ciderpress.models.kernels) FracLaplSettings (class in ciderpress.dft.settings)

G

get_cider_exponent() (in module ciderpress.dft.settings) get_cider_exponent_gga() (in module ciderpress.dft.settings) 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_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_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)

H

HybridSettings (class in ciderpress.dft.settings)

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

I

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)

M

make_cider_calc() (in module ciderpress.pyscf.dft) map() (ciderpress.models.dft_kernel.DFTKernel method) (ciderpress.models.dft_kernel.DFTKernel2 method) (ciderpress.models.train.MOLGP method) (ciderpress.models.train.MOLGP2 method) mode (ciderpress.models.dft_kernel.DFTKernel attribute) module ciderpress.dft.settings ciderpress.models.dft_kernel ciderpress.models.kernel_plans.kernel_tools ciderpress.models.kernels ciderpress.models.train ciderpress.pyscf.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)

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) 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)

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)

S

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) SingleDot (class in ciderpress.models.kernels) SingleRBF (class in ciderpress.models.kernels)

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)

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)

X

X1ctrl (ciderpress.models.dft_kernel.DFTKernel attribute)