Index

B

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

C

Calculator (class in torchpme) (class in torchpme.metatensor)

CombinedPotential (class in torchpme) compute_weights() (torchpme.lib.MeshInterpolator method) CoulombPotential (class in torchpme)

E

eV_A (in module torchpme.utils.prefactors)

EwaldCalculator (class in torchpme) (class in torchpme.metatensor)

F

f_cutoff() (torchpme.potentials.Potential method) forward() (torchpme.Calculator method) (torchpme.EwaldCalculator 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)

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

G

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)

I

InversePowerLawPotential (class in torchpme)

K

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

kJmol (in module torchpme.utils.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.potentials.Potential method) (torchpme.potentials.SplinePotential method)

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

M

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

module torchpme.utils.prefactors

P

P3MCalculator (class in torchpme) (class in torchpme.metatensor) P3MKSpaceFilter (class in torchpme.lib)

PMECalculator (class in torchpme) (class in torchpme.metatensor) points_to_mesh() (torchpme.lib.MeshInterpolator method) Potential (class in torchpme.potentials)

S

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

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

T

torchpme.utils.prefactors module

tune_ewald (class in torchpme.utils) tune_pme (class in torchpme.utils)

U

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