Index

B

background_correction() (torchpme.CombinedPotential method) (torchpme.CoulombPotential method) (torchpme.InversePowerLawPotential method) (torchpme.Potential method) (torchpme.PotentialDipole method) (torchpme.SplinePotential method)

C

Calculator (class in torchpme) (class in torchpme.metatensor) CalculatorDipole (class in torchpme) CombinedPotential (class in torchpme) compute_second_derivatives() (in module torchpme.lib)

compute_spline_ft() (in module torchpme.lib) compute_weights() (torchpme.lib.MeshInterpolator method) CoulombPotential (class in torchpme) CubicSpline (class in torchpme.lib) CubicSplineReciprocal (class in torchpme.lib)

E

err_kspace() (torchpme.tuning.ewald.EwaldErrorBounds method) (torchpme.tuning.p3m.P3MErrorBounds method) (torchpme.tuning.pme.PMEErrorBounds method) err_rspace() (torchpme.tuning.ewald.EwaldErrorBounds method) (torchpme.tuning.p3m.P3MErrorBounds method) (torchpme.tuning.pme.PMEErrorBounds method)

error() (torchpme.tuning.pme.PMEErrorBounds method) estimate_smearing() (torchpme.tuning.tuner.TunerBase method) eV_A (in module torchpme.prefactors) EwaldCalculator (class in torchpme) (class in torchpme.metatensor) EwaldErrorBounds (class in torchpme.tuning.ewald) exp1() (in module torchpme.lib)

F

f_cutoff() (torchpme.Potential method) (torchpme.PotentialDipole method) filter_neighbors() (torchpme.tuning.tuner.TunerBase static method) forward() (torchpme.Calculator method) (torchpme.CalculatorDipole method) (torchpme.EwaldCalculator method) (torchpme.lib.CubicSpline method) (torchpme.lib.CubicSplineReciprocal method) (torchpme.lib.KSpaceFilter method) (torchpme.metatensor.Calculator method) (torchpme.metatensor.EwaldCalculator method) (torchpme.metatensor.P3MCalculator method) (torchpme.metatensor.PMECalculator method) (torchpme.P3MCalculator method) (torchpme.PMECalculator method) (torchpme.tuning.ewald.EwaldErrorBounds method) (torchpme.tuning.p3m.P3MErrorBounds method) (torchpme.tuning.tuner.TuningErrorBounds method) (torchpme.tuning.tuner.TuningTimings method)

from_dist() (torchpme.CombinedPotential method) (torchpme.CoulombPotential method) (torchpme.InversePowerLawPotential method) (torchpme.Potential method) (torchpme.PotentialDipole method) (torchpme.SplinePotential method)

G

gamma() (in module torchpme.lib) gammaincc_over_powerlaw() (in module torchpme.lib) generate_kvectors_for_ewald() (in module torchpme.lib)

generate_kvectors_for_mesh() (in module torchpme.lib) get_mesh_xyz() (torchpme.lib.MeshInterpolator method) get_ns_mesh() (in module torchpme.lib) GridSearchTuner (class in torchpme.tuning.tuner)

I

InversePowerLawPotential (class in torchpme)

K

kcalmol_A (in module torchpme.prefactors) kernel_from_k_sq() (torchpme.lib.KSpaceKernel method) (torchpme.Potential method)

kJmol (in module torchpme.prefactors) KSpaceFilter (class in torchpme.lib) KSpaceKernel (class in torchpme.lib)

L

lr_from_dist() (torchpme.CombinedPotential method) (torchpme.CoulombPotential method) (torchpme.InversePowerLawPotential method) (torchpme.Potential method) (torchpme.PotentialDipole method) (torchpme.SplinePotential method)

lr_from_k_sq() (torchpme.CombinedPotential method) (torchpme.CoulombPotential method) (torchpme.InversePowerLawPotential method) (torchpme.Potential method) (torchpme.PotentialDipole method) (torchpme.SplinePotential method)

M

mesh_to_points() (torchpme.lib.MeshInterpolator method) MeshInterpolator (class in torchpme.lib)

module torchpme.prefactors

P

P3MCalculator (class in torchpme) (class in torchpme.metatensor) P3MErrorBounds (class in torchpme.tuning.p3m) P3MKSpaceFilter (class in torchpme.lib) PMECalculator (class in torchpme) (class in torchpme.metatensor)

PMEErrorBounds (class in torchpme.tuning.pme) points_to_mesh() (torchpme.lib.MeshInterpolator method) Potential (class in torchpme) PotentialDipole (class in torchpme)

S

self_contribution() (torchpme.CombinedPotential method) (torchpme.CoulombPotential method) (torchpme.InversePowerLawPotential method) (torchpme.Potential method) (torchpme.PotentialDipole method) (torchpme.SplinePotential method)

SI (in module torchpme.prefactors) SplinePotential (class in torchpme) sr_from_dist() (torchpme.CombinedPotential method) (torchpme.Potential method) (torchpme.PotentialDipole method) (torchpme.SplinePotential method)

T

torchpme.prefactors module tune() (torchpme.tuning.tuner.GridSearchTuner method) tune_ewald() (in module torchpme.tuning)

tune_p3m() (in module torchpme.tuning) tune_pme() (in module torchpme.tuning) TunerBase (class in torchpme.tuning.tuner) TuningErrorBounds (class in torchpme.tuning.tuner) TuningTimings (class in torchpme.tuning.tuner)

U

update() (torchpme.lib.KSpaceFilter method) (torchpme.lib.MeshInterpolator method) (torchpme.lib.P3MKSpaceFilter method)