Index

A

a1 (dxtb._src.param.dispersion.D3Model attribute) (dxtb._src.param.dispersion.D4Model attribute) a2 (dxtb._src.param.dispersion.D3Model attribute) (dxtb._src.param.dispersion.D4Model attribute) add_module() (dxtb.ParamModule method) AES2 (class in dxtb.components.coulomb) allowed_dtypes (dxtb._src.basis.bas.Basis property) (dxtb.Calculator property) (dxtb.calculators.AnalyticalCalculator property) (dxtb.calculators.AutogradCalculator property) (dxtb.calculators.EnergyCalculator property) (dxtb.calculators.GFN1Calculator property) (dxtb.calculators.GFN2Calculator property) (dxtb.calculators.NumericalCalculator property) (dxtb.components.base.Classical property) (dxtb.components.base.ClassicalCache property) (dxtb.components.base.Component property) (dxtb.components.base.ComponentCache property) (dxtb.components.base.Interaction property) (dxtb.components.base.InteractionCache property) (dxtb.components.base.InteractionList property) (dxtb.components.coulomb.AES2 property) (dxtb.components.coulomb.ES2 property) (dxtb.components.coulomb.ES3 property) (dxtb.components.dispersion.DispersionD3 property) (dxtb.components.dispersion.DispersionD4 property) (dxtb.components.dispersion.DispersionD4SC property) (dxtb.components.field.ElectricField property) (dxtb.components.field.ElectricFieldGrad property) (dxtb.components.halogen.Halogen property) (dxtb.components.repulsion.Repulsion property) (dxtb.components.solvation.GeneralizedBorn property) (dxtb.IndexHelper property) (dxtb.integrals.types.DipoleIntegral property) (dxtb.integrals.types.OverlapIntegral property) (dxtb.integrals.types.QuadrupoleIntegral property) (dxtb.typing.TensorLike property)

alp (dxtb._src.param.dispersion.D4Model attribute) alpbet (dxtb.components.solvation.GeneralizedBorn attribute) AnalyticalCalculator (class in dxtb._src.calculators.types) (class in dxtb.calculators) angular (dxtb.IndexHelper attribute) anomaly (dxtb.config.Config attribute) apply() (dxtb.ParamModule method) arep (dxtb._src.param.element.Element attribute) (dxtb.components.repulsion.Repulsion attribute) atom (dxtb.typing.Slicers attribute) atom_to_unique (dxtb.IndexHelper attribute) AutogradCalculator (class in dxtb._src.calculators.types) (class in dxtb.calculators) average (dxtb._src.param.charge.ChargeEffective attribute) (dxtb.components.coulomb.ES2 attribute)

B

BaseIntDriverLibcint (class in dxtb._src.integral.driver.libcint.driver) BaseIntDriverPytorch (class in dxtb._src.integral.driver.pytorch.driver) BaseIntegral (class in dxtb._src.integral.base) BaseResult (class in dxtb._src.calculators.properties.vibration.result) bases (dxtb.components.halogen.Halogen attribute) Basis (class in dxtb._src.basis.bas) batch_mode (dxtb.config.Config property) (dxtb.config.ConfigSCF attribute) (dxtb.IndexHelper attribute) bfloat16() (dxtb.ParamModule method) bond_orders() (dxtb._src.calculators.types.EnergyCalculator method) (dxtb.Calculator method) (dxtb.calculators.AnalyticalCalculator method) (dxtb.calculators.AutogradCalculator method) (dxtb.calculators.EnergyCalculator method) (dxtb.calculators.GFN1Calculator method) (dxtb.calculators.GFN2Calculator method) (dxtb.calculators.NumericalCalculator method)

bond_strength (dxtb.components.halogen.Halogen attribute) born_kwargs (dxtb.components.solvation.GeneralizedBorn attribute) buffers() (dxtb.ParamModule method) build() (dxtb._src.integral.driver.libcint.dipole.DipoleLibcint method) (dxtb._src.integral.driver.libcint.overlap.OverlapLibcint method) (dxtb._src.integral.driver.libcint.quadrupole.QuadrupoleLibcint method) (dxtb._src.integral.driver.pytorch.overlap.OverlapPytorch method) (dxtb.integrals.types.DipoleIntegral method) (dxtb.integrals.types.OverlapIntegral method) (dxtb.integrals.types.QuadrupoleIntegral method)

C

cache (dxtb._src.calculators.types.AnalyticalCalculator attribute) (dxtb._src.calculators.types.AutogradCalculator attribute) (dxtb._src.calculators.types.EnergyCalculator attribute) (dxtb._src.calculators.types.NumericalCalculator attribute) (dxtb.Calculator attribute) (dxtb.calculators.AnalyticalCalculator attribute) (dxtb.calculators.AutogradCalculator attribute) (dxtb.calculators.EnergyCalculator attribute) (dxtb.calculators.GFN1Calculator attribute) (dxtb.calculators.GFN2Calculator attribute) (dxtb.calculators.NumericalCalculator attribute) (dxtb.components.base.Classical property) (dxtb.components.base.Component property) (dxtb.components.base.Interaction property) (dxtb.components.coulomb.AES2 property) (dxtb.components.coulomb.ES2 property) (dxtb.components.coulomb.ES3 property) (dxtb.components.dispersion.DispersionD3 property) (dxtb.components.dispersion.DispersionD4 property) (dxtb.components.dispersion.DispersionD4SC property) (dxtb.components.field.ElectricField property) (dxtb.components.field.ElectricFieldGrad property) (dxtb.components.halogen.Halogen property) (dxtb.components.repulsion.Repulsion property) (dxtb.components.solvation.GeneralizedBorn property) (dxtb.config.Config attribute) cache_disable() (dxtb.components.base.Classical method) (dxtb.components.base.Component method) (dxtb.components.base.Interaction method) (dxtb.components.coulomb.AES2 method) (dxtb.components.coulomb.ES2 method) (dxtb.components.coulomb.ES3 method) (dxtb.components.dispersion.DispersionD3 method) (dxtb.components.dispersion.DispersionD4 method) (dxtb.components.dispersion.DispersionD4SC method) (dxtb.components.field.ElectricField method) (dxtb.components.field.ElectricFieldGrad method) (dxtb.components.halogen.Halogen method) (dxtb.components.repulsion.Repulsion method) (dxtb.components.solvation.GeneralizedBorn method) cache_enable() (dxtb.components.base.Classical method) (dxtb.components.base.Component method) (dxtb.components.base.Interaction method) (dxtb.components.coulomb.AES2 method) (dxtb.components.coulomb.ES2 method) (dxtb.components.coulomb.ES3 method) (dxtb.components.dispersion.DispersionD3 method) (dxtb.components.dispersion.DispersionD4 method) (dxtb.components.dispersion.DispersionD4SC method) (dxtb.components.field.ElectricField method) (dxtb.components.field.ElectricFieldGrad method) (dxtb.components.halogen.Halogen method) (dxtb.components.repulsion.Repulsion method) (dxtb.components.solvation.GeneralizedBorn method) cache_invalidate() (dxtb.components.base.Classical method) (dxtb.components.base.Component method) (dxtb.components.base.Interaction method) (dxtb.components.coulomb.AES2 method) (dxtb.components.coulomb.ES2 method) (dxtb.components.coulomb.ES3 method) (dxtb.components.dispersion.DispersionD3 method) (dxtb.components.dispersion.DispersionD4 method) (dxtb.components.dispersion.DispersionD4SC method) (dxtb.components.field.ElectricField method) (dxtb.components.field.ElectricFieldGrad method) (dxtb.components.halogen.Halogen method) (dxtb.components.repulsion.Repulsion method) (dxtb.components.solvation.GeneralizedBorn method) cache_is_latest() (dxtb.components.base.Classical method) (dxtb.components.base.Component method) (dxtb.components.base.Interaction method) (dxtb.components.coulomb.AES2 method) (dxtb.components.coulomb.ES2 method) (dxtb.components.coulomb.ES3 method) (dxtb.components.dispersion.DispersionD3 method) (dxtb.components.dispersion.DispersionD4 method) (dxtb.components.dispersion.DispersionD4SC method) (dxtb.components.field.ElectricField method) (dxtb.components.field.ElectricFieldGrad method) (dxtb.components.halogen.Halogen method) (dxtb.components.repulsion.Repulsion method) (dxtb.components.solvation.GeneralizedBorn method) cache_is_setup (dxtb.components.base.Classical property) (dxtb.components.base.Component property) (dxtb.components.base.Interaction property) (dxtb.components.coulomb.AES2 property) (dxtb.components.coulomb.ES2 property) (dxtb.components.coulomb.ES3 property) (dxtb.components.dispersion.DispersionD3 property) (dxtb.components.dispersion.DispersionD4 property) (dxtb.components.dispersion.DispersionD4SC property) (dxtb.components.field.ElectricField property) (dxtb.components.field.ElectricFieldGrad property) (dxtb.components.halogen.Halogen property) (dxtb.components.repulsion.Repulsion property) (dxtb.components.solvation.GeneralizedBorn property) calculate() (dxtb._src.calculators.types.AnalyticalCalculator method) (dxtb._src.calculators.types.AutogradCalculator method) (dxtb._src.calculators.types.EnergyCalculator method) (dxtb._src.calculators.types.NumericalCalculator method) (dxtb.Calculator method) (dxtb.calculators.AnalyticalCalculator method) (dxtb.calculators.AutogradCalculator method) (dxtb.calculators.EnergyCalculator method) (dxtb.calculators.GFN1Calculator method) (dxtb.calculators.GFN2Calculator method) (dxtb.calculators.NumericalCalculator method)

Calculator (class in dxtb) call_super_init (dxtb.ParamModule attribute) Charge (class in dxtb._src.param.charge) charge (dxtb.components.dispersion.DispersionD3 attribute) (dxtb.components.dispersion.DispersionD4 attribute) (dxtb.Param attribute) ChargeEffective (class in dxtb._src.param.charge) charges (dxtb.config.ConfigCacheStore attribute) checks() (dxtb._src.integral.base.BaseIntegral method) (dxtb.integrals.types.DipoleIntegral method) (dxtb.integrals.types.OverlapIntegral method) (dxtb.integrals.types.QuadrupoleIntegral method) children() (dxtb.ParamModule method) Classical (class in dxtb.components.base) classical (dxtb._src.param.halogen.Halogen attribute) ClassicalABC (class in dxtb.components.base) ClassicalCache (class in dxtb.components.base) ClassicalHalogen (class in dxtb._src.param.halogen) classicals (dxtb._src.calculators.types.AnalyticalCalculator attribute) (dxtb._src.calculators.types.AutogradCalculator attribute) (dxtb._src.calculators.types.EnergyCalculator attribute) (dxtb._src.calculators.types.NumericalCalculator attribute) (dxtb.Calculator attribute) (dxtb.calculators.AnalyticalCalculator attribute) (dxtb.calculators.AutogradCalculator attribute) (dxtb.calculators.EnergyCalculator attribute) (dxtb.calculators.GFN1Calculator attribute) (dxtb.calculators.GFN2Calculator attribute) (dxtb.calculators.NumericalCalculator attribute) clean_model_dump() (dxtb.Param method) clear() (dxtb._src.integral.base.BaseIntegral method) (dxtb.components.base.InteractionListCache method) (dxtb.integrals.types.DipoleIntegral method) (dxtb.integrals.types.OverlapIntegral method) (dxtb.integrals.types.QuadrupoleIntegral method) (dxtb.typing.DD method) (dxtb.typing.Slicers method) cn (dxtb._src.param.hamiltonian.XTBHamiltonian attribute) coefficients (dxtb.config.ConfigCacheStore attribute) compile() (dxtb.ParamModule method) Component (class in dxtb.components.base) ComponentCache (class in dxtb.components.base) components (dxtb.components.base.InteractionList attribute) Config (class in dxtb.config) ConfigCache (class in dxtb.config) ConfigCacheStore (class in dxtb.config) ConfigFermi (class in dxtb.config) ConfigIntegrals (class in dxtb.config) ConfigSCF (class in dxtb.config) construct() (dxtb.Param class method) copy() (dxtb.components.base.InteractionListCache method) (dxtb.Param method) (dxtb.typing.DD method) (dxtb.typing.Slicers method) counting_function (dxtb.components.dispersion.DispersionD4SC attribute) cpu() (dxtb._src.basis.bas.Basis method) (dxtb.Calculator method) (dxtb.calculators.AnalyticalCalculator method) (dxtb.calculators.AutogradCalculator method) (dxtb.calculators.EnergyCalculator method) (dxtb.calculators.GFN1Calculator method) (dxtb.calculators.GFN2Calculator method) (dxtb.calculators.NumericalCalculator method) (dxtb.components.base.Classical method) (dxtb.components.base.ClassicalCache method) (dxtb.components.base.Component method) (dxtb.components.base.ComponentCache method) (dxtb.components.base.Interaction method) (dxtb.components.base.InteractionCache method) (dxtb.components.base.InteractionList method) (dxtb.components.coulomb.AES2 method) (dxtb.components.coulomb.ES2 method) (dxtb.components.coulomb.ES3 method) (dxtb.components.dispersion.DispersionD3 method) (dxtb.components.dispersion.DispersionD4 method) (dxtb.components.dispersion.DispersionD4SC method) (dxtb.components.field.ElectricField method) (dxtb.components.field.ElectricFieldGrad method) (dxtb.components.halogen.Halogen method) (dxtb.components.repulsion.Repulsion method) (dxtb.components.solvation.GeneralizedBorn method) (dxtb.IndexHelper method) (dxtb.integrals.types.DipoleIntegral method) (dxtb.integrals.types.OverlapIntegral method) (dxtb.integrals.types.QuadrupoleIntegral method) (dxtb.ParamModule method) (dxtb.typing.TensorLike method) create_cgtos() (dxtb._src.basis.bas.Basis method) create_libcint() (dxtb._src.basis.bas.Basis method) cuda() (dxtb.ParamModule method) cull() (dxtb.components.base.InteractionCache method) (dxtb.components.base.InteractionListCache method) (dxtb.IndexHelper method) cutoff (dxtb._src.integral.base.BaseIntegral attribute) (dxtb._src.integral.driver.libcint.dipole.DipoleLibcint attribute) (dxtb._src.integral.driver.libcint.multipole.MultipoleLibcint attribute) (dxtb._src.integral.driver.libcint.overlap.OverlapLibcint attribute) (dxtb._src.integral.driver.libcint.quadrupole.QuadrupoleLibcint attribute) (dxtb._src.integral.driver.pytorch.overlap.OverlapPytorch attribute) (dxtb.components.dispersion.DispersionD4SC attribute) (dxtb.components.halogen.Halogen attribute) (dxtb.components.repulsion.Repulsion attribute) (dxtb.config.ConfigIntegrals attribute) (dxtb.integrals.types.DipoleIntegral attribute) (dxtb.integrals.types.OverlapIntegral attribute) (dxtb.integrals.types.QuadrupoleIntegral attribute)

D

d (dxtb._src.param.thirdorder.ThirdOrderShell attribute) d3 (dxtb._src.param.dispersion.Dispersion attribute) D3Model (class in dxtb._src.param.dispersion) d4 (dxtb._src.param.dispersion.Dispersion attribute) D4Model (class in dxtb._src.param.dispersion) damp (dxtb.components.halogen.Halogen attribute) (dxtb.config.ConfigSCF attribute) damp_diagonal_offset (dxtb.config.ConfigSCF attribute) damp_dynamic (dxtb.config.ConfigSCF attribute) damp_dynamic_factor (dxtb.config.ConfigSCF attribute) damp_generations (dxtb.config.ConfigSCF attribute) damp_init (dxtb.config.ConfigSCF attribute) damp_soft_start (dxtb.config.ConfigSCF attribute) damping (dxtb._src.param.halogen.ClassicalHalogen attribute) damping_function (dxtb.components.dispersion.DispersionD4SC attribute) DD (class in dxtb.typing) dd (dxtb._src.basis.bas.Basis property) (dxtb.Calculator property) (dxtb.calculators.AnalyticalCalculator property) (dxtb.calculators.AutogradCalculator property) (dxtb.calculators.EnergyCalculator property) (dxtb.calculators.GFN1Calculator property) (dxtb.calculators.GFN2Calculator property) (dxtb.calculators.NumericalCalculator property) (dxtb.components.base.Classical property) (dxtb.components.base.ClassicalCache property) (dxtb.components.base.Component property) (dxtb.components.base.ComponentCache property) (dxtb.components.base.Interaction property) (dxtb.components.base.InteractionCache property) (dxtb.components.base.InteractionList property) (dxtb.components.coulomb.AES2 property) (dxtb.components.coulomb.ES2 property) (dxtb.components.coulomb.ES3 property) (dxtb.components.dispersion.DispersionD3 property) (dxtb.components.dispersion.DispersionD4 property) (dxtb.components.dispersion.DispersionD4SC property) (dxtb.components.field.ElectricField property) (dxtb.components.field.ElectricFieldGrad property) (dxtb.components.halogen.Halogen property) (dxtb.components.repulsion.Repulsion property) (dxtb.components.solvation.GeneralizedBorn property) (dxtb.IndexHelper property) (dxtb.integrals.types.DipoleIntegral property) (dxtb.integrals.types.OverlapIntegral property) (dxtb.integrals.types.QuadrupoleIntegral property) (dxtb.ParamModule property) (dxtb.typing.TensorLike property) density (dxtb.config.ConfigCacheStore attribute) device (dxtb._src.basis.bas.Basis property) (dxtb.Calculator property) (dxtb.calculators.AnalyticalCalculator property) (dxtb.calculators.AutogradCalculator property) (dxtb.calculators.EnergyCalculator property) (dxtb.calculators.GFN1Calculator property) (dxtb.calculators.GFN2Calculator property) (dxtb.calculators.NumericalCalculator property) (dxtb.components.base.Classical property) (dxtb.components.base.ClassicalCache property) (dxtb.components.base.Component property) (dxtb.components.base.ComponentCache property) (dxtb.components.base.Interaction property) (dxtb.components.base.InteractionCache property) (dxtb.components.base.InteractionList property) (dxtb.components.coulomb.AES2 property) (dxtb.components.coulomb.ES2 property) (dxtb.components.coulomb.ES3 property) (dxtb.components.dispersion.DispersionD3 property) (dxtb.components.dispersion.DispersionD4 property) (dxtb.components.dispersion.DispersionD4SC property) (dxtb.components.field.ElectricField property) (dxtb.components.field.ElectricFieldGrad property) (dxtb.components.halogen.Halogen property) (dxtb.components.repulsion.Repulsion property) (dxtb.components.solvation.GeneralizedBorn property) (dxtb.config.Config attribute) (dxtb.config.ConfigFermi attribute) (dxtb.config.ConfigSCF attribute) (dxtb.IndexHelper property) (dxtb.integrals.types.DipoleIntegral property) (dxtb.integrals.types.OverlapIntegral property) (dxtb.integrals.types.QuadrupoleIntegral property) (dxtb.ParamModule property) (dxtb.typing.DD attribute) (dxtb.typing.TensorLike property) dict() (dxtb.Param method) dipint() (in module dxtb.integrals.wrappers) dipole (dxtb.config.ConfigCacheStore attribute) dipole() (dxtb._src.calculators.types.AutogradCalculator method) (dxtb.Calculator method) (dxtb.calculators.AutogradCalculator method) (dxtb.calculators.GFN1Calculator method) (dxtb.calculators.GFN2Calculator method) (in module dxtb._src.calculators.properties.moments.dip) dipole_analytical() (dxtb._src.calculators.types.AnalyticalCalculator method) (dxtb.Calculator method) (dxtb.calculators.AnalyticalCalculator method) (dxtb.calculators.GFN1Calculator method) (dxtb.calculators.GFN2Calculator method) dipole_deriv() (dxtb._src.calculators.types.AutogradCalculator method) (dxtb.Calculator method) (dxtb.calculators.AutogradCalculator method) (dxtb.calculators.GFN1Calculator method) (dxtb.calculators.GFN2Calculator method) dipole_deriv_numerical() (dxtb._src.calculators.types.NumericalCalculator method) (dxtb.Calculator method) (dxtb.calculators.GFN1Calculator method) (dxtb.calculators.GFN2Calculator method) (dxtb.calculators.NumericalCalculator method) dipole_numerical() (dxtb._src.calculators.types.NumericalCalculator method) (dxtb.Calculator method) (dxtb.calculators.GFN1Calculator method) (dxtb.calculators.GFN2Calculator method) (dxtb.calculators.NumericalCalculator method) dipole_xtb() (in module dxtb._src.calculators.properties.moments.dip) DipoleIntegral (class in dxtb.integrals.types) DipoleLibcint (class in dxtb._src.integral.driver.libcint.dipole) Dispersion (class in dxtb._src.param.dispersion) dispersion (dxtb.Param attribute) DispersionD3 (class in dxtb.components.dispersion) DispersionD4 (class in dxtb.components.dispersion) DispersionD4SC (class in dxtb.components.dispersion) dkernel (dxtb._src.param.element.Element attribute) (dxtb.components.coulomb.AES2 attribute) dmp3 (dxtb.components.coulomb.AES2 attribute) dmp5 (dxtb.components.coulomb.AES2 attribute) double() (dxtb.ParamModule method) driver (dxtb.config.ConfigIntegrals attribute) dtype (dxtb._src.basis.bas.Basis property) (dxtb.Calculator property) (dxtb.calculators.AnalyticalCalculator property) (dxtb.calculators.AutogradCalculator property) (dxtb.calculators.EnergyCalculator property) (dxtb.calculators.GFN1Calculator property) (dxtb.calculators.GFN2Calculator property) (dxtb.calculators.NumericalCalculator property) (dxtb.components.base.Classical property) (dxtb.components.base.ClassicalCache property) (dxtb.components.base.Component property) (dxtb.components.base.ComponentCache property) (dxtb.components.base.Interaction property) (dxtb.components.base.InteractionCache property) (dxtb.components.base.InteractionList property) (dxtb.components.coulomb.AES2 property) (dxtb.components.coulomb.ES2 property) (dxtb.components.coulomb.ES3 property) (dxtb.components.dispersion.DispersionD3 property) (dxtb.components.dispersion.DispersionD4 property) (dxtb.components.dispersion.DispersionD4SC property) (dxtb.components.field.ElectricField property) (dxtb.components.field.ElectricFieldGrad property) (dxtb.components.halogen.Halogen property) (dxtb.components.repulsion.Repulsion property) (dxtb.components.solvation.GeneralizedBorn property) (dxtb.config.Config attribute) (dxtb.config.ConfigFermi attribute) (dxtb.config.ConfigSCF attribute) (dxtb.IndexHelper property) (dxtb.integrals.types.DipoleIntegral property) (dxtb.integrals.types.OverlapIntegral property) (dxtb.integrals.types.QuadrupoleIntegral property) (dxtb.ParamModule property) (dxtb.typing.DD attribute) (dxtb.typing.TensorLike property)

dump_patches (dxtb.ParamModule attribute) dxtb module dxtb._src.basis module dxtb._src.basis.bas module dxtb._src.basis.ortho module dxtb._src.basis.slater module dxtb._src.calculators.config module dxtb._src.calculators.properties module dxtb._src.calculators.properties.moments module dxtb._src.calculators.properties.moments.dip module dxtb._src.calculators.properties.moments.quad module dxtb._src.calculators.properties.vibration module dxtb._src.calculators.properties.vibration.analysis module dxtb._src.calculators.properties.vibration.ir module dxtb._src.calculators.properties.vibration.raman module dxtb._src.calculators.properties.vibration.result module dxtb._src.calculators.types module dxtb._src.cli module dxtb._src.components.classicals module dxtb._src.components.interactions module dxtb._src.constants.labels.integrals module dxtb._src.constants.labels.method module dxtb._src.constants.labels.scf module dxtb._src.integral.base module dxtb._src.integral.driver module dxtb._src.integral.driver.libcint.dipole module dxtb._src.integral.driver.libcint.driver module dxtb._src.integral.driver.libcint.multipole module dxtb._src.integral.driver.libcint.overlap module dxtb._src.integral.driver.libcint.quadrupole module dxtb._src.integral.driver.pytorch.driver module dxtb._src.integral.driver.pytorch.overlap module dxtb._src.integral.types module dxtb._src.integral.wrappers module dxtb._src.param.charge module dxtb._src.param.dispersion module dxtb._src.param.element module dxtb._src.param.gfn1 module dxtb._src.param.gfn2 module dxtb._src.param.halogen module dxtb._src.param.hamiltonian module dxtb._src.param.meta module dxtb._src.param.repulsion module dxtb._src.param.thirdorder module dxtb._src.wavefunction module dxtb._src.wavefunction.filling module dxtb._src.wavefunction.mulliken module dxtb._src.wavefunction.wiberg module dxtb.calculators module dxtb.components module dxtb.components.base module dxtb.components.coulomb module dxtb.components.dispersion module dxtb.components.field module dxtb.components.halogen module dxtb.components.repulsion module dxtb.components.solvation module dxtb.config module dxtb.integrals module dxtb.integrals.factories module dxtb.integrals.types module dxtb.integrals.wrappers module dxtb.labels module dxtb.typing module

E

effective (dxtb._src.param.charge.Charge attribute) (dxtb._src.param.repulsion.Repulsion attribute) EffectiveRepulsion (class in dxtb._src.param.repulsion) ElectricField (class in dxtb.components.field) ElectricFieldGrad (class in dxtb.components.field) Element (class in dxtb._src.param.element) element (dxtb.Param attribute) (dxtb.ParamModule property) en (dxtb._src.param.element.Element attribute) enabled (dxtb.config.ConfigCache attribute) energy() (dxtb._src.calculators.types.EnergyCalculator method) (dxtb.Calculator method) (dxtb.calculators.AnalyticalCalculator method) (dxtb.calculators.AutogradCalculator method) (dxtb.calculators.EnergyCalculator method) (dxtb.calculators.GFN1Calculator method) (dxtb.calculators.GFN2Calculator method) (dxtb.calculators.NumericalCalculator method)

EnergyCalculator (class in dxtb._src.calculators.types) (class in dxtb.calculators) enscale (dxtb._src.param.hamiltonian.XTBHamiltonian attribute) ES2 (class in dxtb.components.coulomb) ES3 (class in dxtb.components.coulomb) etemp (dxtb.config.ConfigFermi attribute) eval() (dxtb.ParamModule method) eval_ovlp (dxtb._src.integral.driver.pytorch.driver.BaseIntDriverPytorch attribute) (dxtb._src.integral.driver.pytorch.driver.IntDriverPytorch attribute) eval_ovlp_grad (dxtb._src.integral.driver.pytorch.driver.BaseIntDriverPytorch attribute) (dxtb._src.integral.driver.pytorch.driver.IntDriverPytorch attribute) exclude (dxtb.config.Config attribute) extra_repr() (dxtb.ParamModule method)

F

f_atol (dxtb.config.ConfigSCF attribute) family (dxtb._src.integral.base.BaseIntegral attribute) (dxtb._src.integral.driver.libcint.dipole.DipoleLibcint attribute) (dxtb._src.integral.driver.libcint.driver.BaseIntDriverLibcint attribute) (dxtb._src.integral.driver.libcint.driver.IntDriverLibcint attribute) (dxtb._src.integral.driver.libcint.multipole.MultipoleLibcint attribute) (dxtb._src.integral.driver.libcint.overlap.OverlapLibcint attribute) (dxtb._src.integral.driver.libcint.quadrupole.QuadrupoleLibcint attribute) (dxtb._src.integral.driver.pytorch.driver.BaseIntDriverPytorch attribute) (dxtb._src.integral.driver.pytorch.driver.IntDriverPytorch attribute) (dxtb._src.integral.driver.pytorch.driver.IntDriverPytorchLegacy attribute) (dxtb._src.integral.driver.pytorch.driver.IntDriverPytorchNoAnalytical attribute) (dxtb._src.integral.driver.pytorch.overlap.OverlapPytorch attribute) (dxtb.integrals.types.DipoleIntegral attribute) (dxtb.integrals.types.OverlapIntegral attribute) (dxtb.integrals.types.QuadrupoleIntegral attribute) fermi_etemp (dxtb.config.ConfigSCF attribute) fermi_maxiter (dxtb.config.ConfigSCF attribute) fermi_partition (dxtb.config.ConfigSCF attribute) FERMI_PARTITION_ATOMIC (in module dxtb._src.constants.labels.scf) FERMI_PARTITION_ATOMIC_STRS (in module dxtb._src.constants.labels.scf) FERMI_PARTITION_EQUAL (in module dxtb._src.constants.labels.scf) FERMI_PARTITION_EQUAL_STRS (in module dxtb._src.constants.labels.scf) FERMI_PARTITION_MAP (in module dxtb._src.constants.labels.scf) fermi_thresh (dxtb.config.ConfigSCF attribute) field (dxtb.components.field.ElectricField attribute) field_grad (dxtb.components.field.ElectricFieldGrad attribute) file (dxtb.config.Config attribute) float() (dxtb.ParamModule method) fock (dxtb.config.ConfigCacheStore attribute)

force_convergence (dxtb.config.ConfigSCF attribute) forces() (dxtb._src.calculators.types.AutogradCalculator method) (dxtb.Calculator method) (dxtb.calculators.AutogradCalculator method) (dxtb.calculators.GFN1Calculator method) (dxtb.calculators.GFN2Calculator method) forces_analytical() (dxtb._src.calculators.types.AnalyticalCalculator method) (dxtb.Calculator method) (dxtb.calculators.AnalyticalCalculator method) (dxtb.calculators.GFN1Calculator method) (dxtb.calculators.GFN2Calculator method) forces_numerical() (dxtb._src.calculators.types.NumericalCalculator method) (dxtb.Calculator method) (dxtb.calculators.GFN1Calculator method) (dxtb.calculators.GFN2Calculator method) (dxtb.calculators.NumericalCalculator method) format (dxtb._src.param.meta.Meta attribute) forward() (dxtb.ParamModule method) from_args() (dxtb.config.Config class method) from_dict() (dxtb.config.Config class method) from_file() (dxtb.Param class method) from_json() (dxtb.config.Config class method) from_json_file() (dxtb.Param class method) from_numbers() (dxtb.IndexHelper class method) from_numbers_angular() (dxtb.IndexHelper class method) from_orm() (dxtb.Param class method) from_toml_file() (dxtb.Param class method) from_yaml_file() (dxtb.Param class method) fromkeys() (dxtb.components.base.InteractionListCache method) (dxtb.typing.DD method) (dxtb.typing.Slicers method)

G

gam (dxtb._src.param.element.Element attribute) gam3 (dxtb._src.param.element.Element attribute) gaussian_integral() (in module dxtb._src.basis.ortho) GeneralizedBorn (class in dxtb.components.solvation) get() (dxtb.components.base.InteractionListCache method) (dxtb.ParamModule method) (dxtb.typing.DD method) (dxtb.typing.Slicers method) get_alpha_beta_occupation() (in module dxtb._src.wavefunction.filling) get_atom_coulomb_matrix() (dxtb.components.coulomb.AES2 method) (dxtb.components.coulomb.ES2 method) get_atom_gradient() (dxtb.components.base.Interaction method) (dxtb.components.coulomb.AES2 method) (dxtb.components.coulomb.ES2 method) (dxtb.components.coulomb.ES3 method) (dxtb.components.dispersion.DispersionD4SC method) (dxtb.components.field.ElectricField method) (dxtb.components.field.ElectricFieldGrad method) (dxtb.components.solvation.GeneralizedBorn method) get_atomic_populations() (in module dxtb._src.wavefunction.mulliken) get_aufbau_occupation() (in module dxtb._src.wavefunction.filling) get_bond_order() (in module dxtb._src.wavefunction.wiberg) get_bond_orders() (dxtb.Calculator method) (dxtb.calculators.AnalyticalCalculator method) (dxtb.calculators.AutogradCalculator method) (dxtb.calculators.EnergyCalculator method) (dxtb.calculators.GFN1Calculator method) (dxtb.calculators.GFN2Calculator method) (dxtb.calculators.NumericalCalculator method) get_buffer() (dxtb.ParamModule method) get_cache() (dxtb.components.base.Classical method) (dxtb.components.base.ClassicalABC method) (dxtb.components.base.Interaction method) (dxtb.components.base.InteractionList method) (dxtb.components.coulomb.AES2 method) (dxtb.components.coulomb.ES2 method) (dxtb.components.coulomb.ES3 method) (dxtb.components.dispersion.DispersionD3 method) (dxtb.components.dispersion.DispersionD4 method) (dxtb.components.dispersion.DispersionD4SC method) (dxtb.components.field.ElectricField method) (dxtb.components.field.ElectricFieldGrad method) (dxtb.components.halogen.Halogen method) (dxtb.components.repulsion.Repulsion method) (dxtb.components.solvation.GeneralizedBorn method) get_charges() (dxtb.Calculator method) (dxtb.calculators.AnalyticalCalculator method) (dxtb.calculators.AutogradCalculator method) (dxtb.calculators.EnergyCalculator method) (dxtb.calculators.GFN1Calculator method) (dxtb.calculators.GFN2Calculator method) (dxtb.calculators.NumericalCalculator method) get_coefficients() (dxtb.Calculator method) (dxtb.calculators.AnalyticalCalculator method) (dxtb.calculators.AutogradCalculator method) (dxtb.calculators.EnergyCalculator method) (dxtb.calculators.GFN1Calculator method) (dxtb.calculators.GFN2Calculator method) (dxtb.calculators.NumericalCalculator method) get_density() (dxtb.Calculator method) (dxtb.calculators.AnalyticalCalculator method) (dxtb.calculators.AutogradCalculator method) (dxtb.calculators.EnergyCalculator method) (dxtb.calculators.GFN1Calculator method) (dxtb.calculators.GFN2Calculator method) (dxtb.calculators.NumericalCalculator method) get_dipole() (dxtb.Calculator method) (dxtb.calculators.AnalyticalCalculator method) (dxtb.calculators.AutogradCalculator method) (dxtb.calculators.EnergyCalculator method) (dxtb.calculators.GFN1Calculator method) (dxtb.calculators.GFN2Calculator method) (dxtb.calculators.NumericalCalculator method) get_dipole_atom_energy() (dxtb.components.base.Interaction method) (dxtb.components.coulomb.AES2 method) (dxtb.components.coulomb.ES2 method) (dxtb.components.coulomb.ES3 method) (dxtb.components.dispersion.DispersionD4SC method) (dxtb.components.field.ElectricField method) (dxtb.components.field.ElectricFieldGrad method) (dxtb.components.solvation.GeneralizedBorn method) get_dipole_atom_potential() (dxtb.components.base.Interaction method) (dxtb.components.coulomb.AES2 method) (dxtb.components.coulomb.ES2 method) (dxtb.components.coulomb.ES3 method) (dxtb.components.dispersion.DispersionD4SC method) (dxtb.components.field.ElectricField method) (dxtb.components.field.ElectricFieldGrad method) (dxtb.components.solvation.GeneralizedBorn method) get_dipole_deriv() (dxtb.Calculator method) (dxtb.calculators.AnalyticalCalculator method) (dxtb.calculators.AutogradCalculator method) (dxtb.calculators.EnergyCalculator method) (dxtb.calculators.GFN1Calculator method) (dxtb.calculators.GFN2Calculator method) (dxtb.calculators.NumericalCalculator method) get_dipole_derivatives() (dxtb.Calculator method) (dxtb.calculators.AnalyticalCalculator method) (dxtb.calculators.AutogradCalculator method) (dxtb.calculators.EnergyCalculator method) (dxtb.calculators.GFN1Calculator method) (dxtb.calculators.GFN2Calculator method) (dxtb.calculators.NumericalCalculator method) get_dipole_moment() (dxtb.Calculator method) (dxtb.calculators.AnalyticalCalculator method) (dxtb.calculators.AutogradCalculator method) (dxtb.calculators.EnergyCalculator method) (dxtb.calculators.GFN1Calculator method) (dxtb.calculators.GFN2Calculator method) (dxtb.calculators.NumericalCalculator method) get_elem_angular() (dxtb.ParamModule method) get_elem_param() (dxtb.ParamModule method) get_elem_pqn() (dxtb.ParamModule method) get_elem_shells() (dxtb.ParamModule method) get_elem_valence() (dxtb.ParamModule method) get_energy() (dxtb.Calculator method) (dxtb.calculators.AnalyticalCalculator method) (dxtb.calculators.AutogradCalculator method) (dxtb.calculators.EnergyCalculator method) (dxtb.calculators.GFN1Calculator method) (dxtb.calculators.GFN2Calculator method) (dxtb.calculators.NumericalCalculator method) (dxtb.components.base.Classical method) (dxtb.components.base.ClassicalABC method) (dxtb.components.base.Interaction method) (dxtb.components.base.InteractionList method) (dxtb.components.coulomb.AES2 method) (dxtb.components.coulomb.ES2 method) (dxtb.components.coulomb.ES3 method) (dxtb.components.dispersion.DispersionD3 method) (dxtb.components.dispersion.DispersionD4 method) (dxtb.components.dispersion.DispersionD4SC method) (dxtb.components.field.ElectricField method) (dxtb.components.field.ElectricFieldGrad method) (dxtb.components.halogen.Halogen method) (dxtb.components.repulsion.Repulsion method) (dxtb.components.solvation.GeneralizedBorn method) get_energy_as_dict() (dxtb.components.base.InteractionList method) get_extra_state() (dxtb.ParamModule method) get_fermi_energy() (in module dxtb._src.wavefunction.filling) get_fermi_occupation() (in module dxtb._src.wavefunction.filling) get_forces() (dxtb.Calculator method) (dxtb.calculators.AnalyticalCalculator method) (dxtb.calculators.AutogradCalculator method) (dxtb.calculators.EnergyCalculator method) (dxtb.calculators.GFN1Calculator method) (dxtb.calculators.GFN2Calculator method) (dxtb.calculators.NumericalCalculator method) get_frequencies() (dxtb.Calculator method) (dxtb.calculators.AnalyticalCalculator method) (dxtb.calculators.AutogradCalculator method) (dxtb.calculators.EnergyCalculator method) (dxtb.calculators.GFN1Calculator method) (dxtb.calculators.GFN2Calculator method) (dxtb.calculators.NumericalCalculator method) get_gradient() (dxtb._src.integral.driver.libcint.dipole.DipoleLibcint method) (dxtb._src.integral.driver.libcint.overlap.OverlapLibcint method) (dxtb._src.integral.driver.libcint.quadrupole.QuadrupoleLibcint method) (dxtb._src.integral.driver.pytorch.overlap.OverlapPytorch method) (dxtb.components.base.Classical method) (dxtb.components.base.Interaction method) (dxtb.components.base.InteractionList method) (dxtb.components.coulomb.AES2 method) (dxtb.components.coulomb.ES2 method) (dxtb.components.coulomb.ES3 method) (dxtb.components.dispersion.DispersionD3 method) (dxtb.components.dispersion.DispersionD4 method) (dxtb.components.dispersion.DispersionD4SC method) (dxtb.components.field.ElectricField method) (dxtb.components.field.ElectricFieldGrad method) (dxtb.components.halogen.Halogen method) (dxtb.components.repulsion.Repulsion method) (dxtb.components.solvation.GeneralizedBorn method) (dxtb.integrals.types.DipoleIntegral method) (dxtb.integrals.types.OverlapIntegral method) (dxtb.integrals.types.QuadrupoleIntegral method) get_hessian() (dxtb.Calculator method) (dxtb.calculators.AnalyticalCalculator method) (dxtb.calculators.AutogradCalculator method) (dxtb.calculators.EnergyCalculator method) (dxtb.calculators.GFN1Calculator method) (dxtb.calculators.GFN2Calculator method) (dxtb.calculators.NumericalCalculator method) get_hyperpolarizability() (dxtb.Calculator method) (dxtb.calculators.AnalyticalCalculator method) (dxtb.calculators.AutogradCalculator method) (dxtb.calculators.EnergyCalculator method) (dxtb.calculators.GFN1Calculator method) (dxtb.calculators.GFN2Calculator method) (dxtb.calculators.NumericalCalculator method) get_implemented_properties() (dxtb.Calculator method) (dxtb.calculators.AnalyticalCalculator method) (dxtb.calculators.AutogradCalculator method) (dxtb.calculators.EnergyCalculator method) (dxtb.calculators.GFN1Calculator method) (dxtb.calculators.GFN2Calculator method) (dxtb.calculators.NumericalCalculator method) get_interaction() (dxtb.components.base.InteractionList method) get_ir() (dxtb.Calculator method) (dxtb.calculators.AnalyticalCalculator method) (dxtb.calculators.AutogradCalculator method) (dxtb.calculators.EnergyCalculator method) (dxtb.calculators.GFN1Calculator method) (dxtb.calculators.GFN2Calculator method) (dxtb.calculators.NumericalCalculator method) get_ir_intensities() (dxtb.Calculator method) (dxtb.calculators.AnalyticalCalculator method) (dxtb.calculators.AutogradCalculator method) (dxtb.calculators.EnergyCalculator method) (dxtb.calculators.GFN1Calculator method) (dxtb.calculators.GFN2Calculator method) (dxtb.calculators.NumericalCalculator method)

get_iterations() (dxtb.Calculator method) (dxtb.calculators.AnalyticalCalculator method) (dxtb.calculators.AutogradCalculator method) (dxtb.calculators.EnergyCalculator method) (dxtb.calculators.GFN1Calculator method) (dxtb.calculators.GFN2Calculator method) (dxtb.calculators.NumericalCalculator method) get_mo_energies() (dxtb.Calculator method) (dxtb.calculators.AnalyticalCalculator method) (dxtb.calculators.AutogradCalculator method) (dxtb.calculators.EnergyCalculator method) (dxtb.calculators.GFN1Calculator method) (dxtb.calculators.GFN2Calculator method) (dxtb.calculators.NumericalCalculator method) get_monopole_atom_energy() (dxtb.components.base.Interaction method) (dxtb.components.coulomb.AES2 method) (dxtb.components.coulomb.ES2 method) (dxtb.components.coulomb.ES3 method) (dxtb.components.dispersion.DispersionD4SC method) (dxtb.components.field.ElectricField method) (dxtb.components.field.ElectricFieldGrad method) (dxtb.components.solvation.GeneralizedBorn method) get_monopole_atom_potential() (dxtb.components.base.Interaction method) (dxtb.components.coulomb.AES2 method) (dxtb.components.coulomb.ES2 method) (dxtb.components.coulomb.ES3 method) (dxtb.components.dispersion.DispersionD4SC method) (dxtb.components.field.ElectricField method) (dxtb.components.field.ElectricFieldGrad method) (dxtb.components.solvation.GeneralizedBorn method) get_monopole_shell_energy() (dxtb.components.base.Interaction method) (dxtb.components.coulomb.AES2 method) (dxtb.components.coulomb.ES2 method) (dxtb.components.coulomb.ES3 method) (dxtb.components.dispersion.DispersionD4SC method) (dxtb.components.field.ElectricField method) (dxtb.components.field.ElectricFieldGrad method) (dxtb.components.solvation.GeneralizedBorn method) get_monopole_shell_potential() (dxtb.components.base.Interaction method) (dxtb.components.coulomb.AES2 method) (dxtb.components.coulomb.ES2 method) (dxtb.components.coulomb.ES3 method) (dxtb.components.dispersion.DispersionD4SC method) (dxtb.components.field.ElectricField method) (dxtb.components.field.ElectricFieldGrad method) (dxtb.components.solvation.GeneralizedBorn method) get_mulliken_atomic_charges() (in module dxtb._src.wavefunction.mulliken) get_mulliken_charges() (dxtb.Calculator method) (dxtb.calculators.AnalyticalCalculator method) (dxtb.calculators.AutogradCalculator method) (dxtb.calculators.EnergyCalculator method) (dxtb.calculators.GFN1Calculator method) (dxtb.calculators.GFN2Calculator method) (dxtb.calculators.NumericalCalculator method) get_mulliken_shell_charges() (in module dxtb._src.wavefunction.mulliken) get_normal_modes() (dxtb.Calculator method) (dxtb.calculators.AnalyticalCalculator method) (dxtb.calculators.AutogradCalculator method) (dxtb.calculators.EnergyCalculator method) (dxtb.calculators.GFN1Calculator method) (dxtb.calculators.GFN2Calculator method) (dxtb.calculators.NumericalCalculator method) get_occupation() (dxtb.Calculator method) (dxtb.calculators.AnalyticalCalculator method) (dxtb.calculators.AutogradCalculator method) (dxtb.calculators.EnergyCalculator method) (dxtb.calculators.GFN1Calculator method) (dxtb.calculators.GFN2Calculator method) (dxtb.calculators.NumericalCalculator method) get_orbital_indices() (dxtb.IndexHelper method) get_orbital_populations() (in module dxtb._src.wavefunction.mulliken) get_pair_param() (dxtb.ParamModule method) get_parameter() (dxtb.ParamModule method) get_pol_deriv() (dxtb.Calculator method) (dxtb.calculators.AnalyticalCalculator method) (dxtb.calculators.AutogradCalculator method) (dxtb.calculators.EnergyCalculator method) (dxtb.calculators.GFN1Calculator method) (dxtb.calculators.GFN2Calculator method) (dxtb.calculators.NumericalCalculator method) get_polarizability() (dxtb.Calculator method) (dxtb.calculators.AnalyticalCalculator method) (dxtb.calculators.AutogradCalculator method) (dxtb.calculators.EnergyCalculator method) (dxtb.calculators.GFN1Calculator method) (dxtb.calculators.GFN2Calculator method) (dxtb.calculators.NumericalCalculator method) get_polarizability_derivatives() (dxtb.Calculator method) (dxtb.calculators.AnalyticalCalculator method) (dxtb.calculators.AutogradCalculator method) (dxtb.calculators.EnergyCalculator method) (dxtb.calculators.GFN1Calculator method) (dxtb.calculators.GFN2Calculator method) (dxtb.calculators.NumericalCalculator method) get_potential() (dxtb.Calculator method) (dxtb.calculators.AnalyticalCalculator method) (dxtb.calculators.AutogradCalculator method) (dxtb.calculators.EnergyCalculator method) (dxtb.calculators.GFN1Calculator method) (dxtb.calculators.GFN2Calculator method) (dxtb.calculators.NumericalCalculator method) (dxtb.components.base.Interaction method) (dxtb.components.base.InteractionList method) (dxtb.components.coulomb.AES2 method) (dxtb.components.coulomb.ES2 method) (dxtb.components.coulomb.ES3 method) (dxtb.components.dispersion.DispersionD4SC method) (dxtb.components.field.ElectricField method) (dxtb.components.field.ElectricFieldGrad method) (dxtb.components.solvation.GeneralizedBorn method) get_potential_energy() (dxtb.Calculator method) (dxtb.calculators.AnalyticalCalculator method) (dxtb.calculators.AutogradCalculator method) (dxtb.calculators.EnergyCalculator method) (dxtb.calculators.GFN1Calculator method) (dxtb.calculators.GFN2Calculator method) (dxtb.calculators.NumericalCalculator method) get_property() (dxtb.Calculator method) (dxtb.calculators.AnalyticalCalculator method) (dxtb.calculators.AutogradCalculator method) (dxtb.calculators.EnergyCalculator method) (dxtb.calculators.GFN1Calculator method) (dxtb.calculators.GFN2Calculator method) (dxtb.calculators.NumericalCalculator method) get_quadrupole_atom_energy() (dxtb.components.base.Interaction method) (dxtb.components.coulomb.AES2 method) (dxtb.components.coulomb.ES2 method) (dxtb.components.coulomb.ES3 method) (dxtb.components.dispersion.DispersionD4SC method) (dxtb.components.field.ElectricField method) (dxtb.components.field.ElectricFieldGrad method) (dxtb.components.solvation.GeneralizedBorn method) get_quadrupole_atom_potential() (dxtb.components.base.Interaction method) (dxtb.components.coulomb.AES2 method) (dxtb.components.coulomb.ES2 method) (dxtb.components.coulomb.ES3 method) (dxtb.components.dispersion.DispersionD4SC method) (dxtb.components.field.ElectricField method) (dxtb.components.field.ElectricFieldGrad method) (dxtb.components.solvation.GeneralizedBorn method) get_raman() (dxtb.Calculator method) (dxtb.calculators.AnalyticalCalculator method) (dxtb.calculators.AutogradCalculator method) (dxtb.calculators.EnergyCalculator method) (dxtb.calculators.GFN1Calculator method) (dxtb.calculators.GFN2Calculator method) (dxtb.calculators.NumericalCalculator method) get_raman_depol() (dxtb.Calculator method) (dxtb.calculators.AnalyticalCalculator method) (dxtb.calculators.AutogradCalculator method) (dxtb.calculators.EnergyCalculator method) (dxtb.calculators.GFN1Calculator method) (dxtb.calculators.GFN2Calculator method) (dxtb.calculators.NumericalCalculator method) get_raman_intensities() (dxtb.Calculator method) (dxtb.calculators.AnalyticalCalculator method) (dxtb.calculators.AutogradCalculator method) (dxtb.calculators.EnergyCalculator method) (dxtb.calculators.GFN1Calculator method) (dxtb.calculators.GFN2Calculator method) (dxtb.calculators.NumericalCalculator method) get_shell_coulomb_matrix() (dxtb.components.coulomb.ES2 method) get_shell_gradient() (dxtb.components.base.Interaction method) (dxtb.components.coulomb.AES2 method) (dxtb.components.coulomb.ES2 method) (dxtb.components.coulomb.ES3 method) (dxtb.components.dispersion.DispersionD4SC method) (dxtb.components.field.ElectricField method) (dxtb.components.field.ElectricFieldGrad method) (dxtb.components.solvation.GeneralizedBorn method) get_shell_indices() (dxtb.IndexHelper method) get_shell_populations() (in module dxtb._src.wavefunction.mulliken) get_submodule() (dxtb.ParamModule method) get_vibration() (dxtb.Calculator method) (dxtb.calculators.AnalyticalCalculator method) (dxtb.calculators.AutogradCalculator method) (dxtb.calculators.EnergyCalculator method) (dxtb.calculators.GFN1Calculator method) (dxtb.calculators.GFN2Calculator method) (dxtb.calculators.NumericalCalculator method) gexp (dxtb._src.param.charge.ChargeEffective attribute) (dxtb.components.coulomb.ES2 attribute) GFN0_XTB (in module dxtb._src.constants.labels.method) GFN0_XTB_STRS (in module dxtb._src.constants.labels.method) GFN1_XTB (in module dxtb._src.constants.labels.method) GFN1_XTB_STRS (in module dxtb._src.constants.labels.method) GFN1Calculator (class in dxtb.calculators) GFN2_XTB (in module dxtb._src.constants.labels.method) GFN2_XTB_STRS (in module dxtb._src.constants.labels.method) GFN2Calculator (class in dxtb.calculators) GFN_XTB_MAP (in module dxtb._src.constants.labels.method) grad (dxtb.config.Config attribute) gradient (dxtb.integrals.types.DipoleIntegral property) (dxtb.integrals.types.OverlapIntegral property) (dxtb.integrals.types.QuadrupoleIntegral property) guess (dxtb.config.ConfigSCF attribute) GUESS_EEQ (in module dxtb._src.constants.labels.scf) GUESS_EEQ_STRS (in module dxtb._src.constants.labels.scf) GUESS_MAP (in module dxtb._src.constants.labels.scf) GUESS_SAD (in module dxtb._src.constants.labels.scf) GUESS_SAD_STRS (in module dxtb._src.constants.labels.scf)

H

half() (dxtb.ParamModule method) Halogen (class in dxtb._src.param.halogen) (class in dxtb.components.halogen) halogen (dxtb.Param attribute) halogens (dxtb.components.halogen.Halogen attribute) Hamiltonian (class in dxtb._src.param.hamiltonian) hamiltonian (dxtb.Param attribute) hcore (dxtb.config.ConfigCacheStore attribute) hcore() (in module dxtb.integrals.wrappers) hessian() (dxtb._src.calculators.types.AutogradCalculator method) (dxtb.Calculator method) (dxtb.calculators.AutogradCalculator method) (dxtb.calculators.GFN1Calculator method) (dxtb.calculators.GFN2Calculator method) hessian_numerical() (dxtb._src.calculators.types.NumericalCalculator method) (dxtb.Calculator method) (dxtb.calculators.GFN1Calculator method) (dxtb.calculators.GFN2Calculator method) (dxtb.calculators.NumericalCalculator method)

hubbard (dxtb.components.coulomb.ES2 attribute) hubbard_derivs (dxtb.components.coulomb.ES3 attribute) hyperpolarizability() (dxtb._src.calculators.types.AutogradCalculator method) (dxtb.Calculator method) (dxtb.calculators.AutogradCalculator method) (dxtb.calculators.GFN1Calculator method) (dxtb.calculators.GFN2Calculator method) hyperpolarizability_numerical() (dxtb._src.calculators.types.NumericalCalculator method) (dxtb.Calculator method) (dxtb.calculators.GFN1Calculator method) (dxtb.calculators.GFN2Calculator method) (dxtb.calculators.NumericalCalculator method)

I

ihelp (dxtb._src.calculators.types.AnalyticalCalculator attribute) (dxtb._src.calculators.types.AutogradCalculator attribute) (dxtb._src.calculators.types.EnergyCalculator attribute) (dxtb._src.calculators.types.NumericalCalculator attribute) (dxtb._src.integral.driver.libcint.driver.BaseIntDriverLibcint attribute) (dxtb._src.integral.driver.libcint.driver.IntDriverLibcint attribute) (dxtb._src.integral.driver.pytorch.driver.BaseIntDriverPytorch attribute) (dxtb._src.integral.driver.pytorch.driver.IntDriverPytorch attribute) (dxtb._src.integral.driver.pytorch.driver.IntDriverPytorchLegacy attribute) (dxtb._src.integral.driver.pytorch.driver.IntDriverPytorchNoAnalytical attribute) (dxtb.Calculator attribute) (dxtb.calculators.AnalyticalCalculator attribute) (dxtb.calculators.AutogradCalculator attribute) (dxtb.calculators.EnergyCalculator attribute) (dxtb.calculators.GFN1Calculator attribute) (dxtb.calculators.GFN2Calculator attribute) (dxtb.calculators.NumericalCalculator attribute) implemented_properties (dxtb._src.calculators.types.AnalyticalCalculator attribute) (dxtb._src.calculators.types.AutogradCalculator attribute) (dxtb._src.calculators.types.EnergyCalculator attribute) (dxtb._src.calculators.types.NumericalCalculator attribute) (dxtb.Calculator attribute) (dxtb.calculators.AnalyticalCalculator attribute) (dxtb.calculators.AutogradCalculator attribute) (dxtb.calculators.EnergyCalculator attribute) (dxtb.calculators.GFN1Calculator attribute) (dxtb.calculators.GFN2Calculator attribute) (dxtb.calculators.NumericalCalculator attribute) IndexHelper (class in dxtb) info() (dxtb.config.Config method) (dxtb.config.ConfigFermi method) (dxtb.config.ConfigSCF method) INTDRIVER_ANALYTICAL (in module dxtb._src.constants.labels.integrals) INTDRIVER_ANALYTICAL_STRS (in module dxtb._src.constants.labels.integrals) INTDRIVER_AUTOGRAD (in module dxtb._src.constants.labels.integrals) INTDRIVER_AUTOGRAD_STRS (in module dxtb._src.constants.labels.integrals) INTDRIVER_LEGACY (in module dxtb._src.constants.labels.integrals) INTDRIVER_LEGACY_STRS (in module dxtb._src.constants.labels.integrals) INTDRIVER_LIBCINT (in module dxtb._src.constants.labels.integrals) INTDRIVER_LIBCINT_STRS (in module dxtb._src.constants.labels.integrals) INTDRIVER_MAP (in module dxtb._src.constants.labels.integrals) IntDriverLibcint (class in dxtb._src.integral.driver.libcint.driver) IntDriverPytorch (class in dxtb._src.integral.driver.pytorch.driver) IntDriverPytorchLegacy (class in dxtb._src.integral.driver.pytorch.driver) IntDriverPytorchNoAnalytical (class in dxtb._src.integral.driver.pytorch.driver) integrals (dxtb._src.calculators.types.AnalyticalCalculator attribute) (dxtb._src.calculators.types.AutogradCalculator attribute) (dxtb._src.calculators.types.EnergyCalculator attribute) (dxtb._src.calculators.types.NumericalCalculator attribute) (dxtb.Calculator attribute) (dxtb.calculators.AnalyticalCalculator attribute) (dxtb.calculators.AutogradCalculator attribute) (dxtb.calculators.EnergyCalculator attribute) (dxtb.calculators.GFN1Calculator attribute) (dxtb.calculators.GFN2Calculator attribute) (dxtb.calculators.NumericalCalculator attribute)

Interaction (class in dxtb.components.base) InteractionCache (class in dxtb.components.base) InteractionList (class in dxtb.components.base) InteractionListCache (class in dxtb.components.base) interactions (dxtb._src.calculators.types.AnalyticalCalculator attribute) (dxtb._src.calculators.types.AutogradCalculator attribute) (dxtb._src.calculators.types.EnergyCalculator attribute) (dxtb._src.calculators.types.NumericalCalculator attribute) (dxtb.Calculator attribute) (dxtb.calculators.AnalyticalCalculator attribute) (dxtb.calculators.AutogradCalculator attribute) (dxtb.calculators.EnergyCalculator attribute) (dxtb.calculators.GFN1Calculator attribute) (dxtb.calculators.GFN2Calculator attribute) (dxtb.calculators.NumericalCalculator attribute) INTLEVEL_DIPOLE (in module dxtb._src.constants.labels.integrals) INTLEVEL_HCORE (in module dxtb._src.constants.labels.integrals) INTLEVEL_MAX (in module dxtb._src.constants.labels.integrals) INTLEVEL_NONE (in module dxtb._src.constants.labels.integrals) INTLEVEL_OVERLAP (in module dxtb._src.constants.labels.integrals) INTLEVEL_QUADRUPOLE (in module dxtb._src.constants.labels.integrals) ints (dxtb.config.Config attribute) ipu() (dxtb.ParamModule method) ir() (dxtb._src.calculators.types.AutogradCalculator method) (dxtb.Calculator method) (dxtb.calculators.AutogradCalculator method) (dxtb.calculators.GFN1Calculator method) (dxtb.calculators.GFN2Calculator method) ir_ints() (in module dxtb._src.calculators.properties.vibration.ir) ir_numerical() (dxtb._src.calculators.types.NumericalCalculator method) (dxtb.Calculator method) (dxtb.calculators.GFN1Calculator method) (dxtb.calculators.GFN2Calculator method) (dxtb.calculators.NumericalCalculator method) IRResult (class in dxtb._src.calculators.properties.vibration.ir) is_false() (dxtb.ParamModule method) is_none() (dxtb.ParamModule method) is_setup_for_analytical_gradient() (dxtb.config.ConfigCache method) items() (dxtb.components.base.InteractionListCache method) (dxtb.typing.DD method) (dxtb.typing.Slicers method) iterations (dxtb.config.ConfigCacheStore attribute)

J

json() (dxtb.Param method)

K

kcn (dxtb._src.param.element.Element attribute) keps (dxtb.components.solvation.GeneralizedBorn attribute) kernel (dxtb.components.solvation.GeneralizedBorn attribute) kexp (dxtb._src.param.repulsion.EffectiveRepulsion attribute) (dxtb.components.coulomb.AES2 attribute) (dxtb.components.repulsion.Repulsion attribute) keys() (dxtb.components.base.InteractionListCache method) (dxtb.typing.DD method) (dxtb.typing.Slicers method)

kill_timer() (in module dxtb) klight (dxtb._src.param.repulsion.EffectiveRepulsion attribute) (dxtb.components.repulsion.Repulsion attribute) kpair (dxtb._src.param.hamiltonian.XTBHamiltonian attribute) kpol (dxtb._src.param.hamiltonian.XTBHamiltonian attribute)

L

label (dxtb.components.base.Classical attribute) (dxtb.components.base.Component attribute) (dxtb.components.base.Interaction attribute) (dxtb.components.coulomb.AES2 attribute) (dxtb.components.coulomb.ES2 attribute) (dxtb.components.coulomb.ES3 attribute) (dxtb.components.dispersion.DispersionD3 attribute) (dxtb.components.dispersion.DispersionD4 attribute) (dxtb.components.dispersion.DispersionD4SC attribute) (dxtb.components.field.ElectricField attribute) (dxtb.components.field.ElectricFieldGrad attribute) (dxtb.components.halogen.Halogen attribute) (dxtb.components.repulsion.Repulsion attribute) (dxtb.components.solvation.GeneralizedBorn attribute)

labels (dxtb.components.base.InteractionList property) level (dxtb.config.ConfigIntegrals attribute) levels (dxtb._src.param.element.Element attribute) lgam (dxtb._src.param.element.Element attribute) lhubbard (dxtb.components.coulomb.ES2 attribute) load_state_dict() (dxtb.ParamModule method)

M

matrix (dxtb._src.integral.base.BaseIntegral property) (dxtb.integrals.types.DipoleIntegral property) (dxtb.integrals.types.OverlapIntegral property) (dxtb.integrals.types.QuadrupoleIntegral property) max_element (dxtb.config.Config attribute) maxiter (dxtb.config.ConfigFermi attribute) (dxtb.config.ConfigSCF attribute) Meta (class in dxtb._src.param.meta) meta (dxtb.Param attribute) (dxtb.ParamModule property) method (dxtb.config.Config attribute) (dxtb.config.ConfigSCF attribute) mix_guess (dxtb.config.ConfigSCF attribute) mixer (dxtb.config.ConfigSCF attribute) MIXER_ANDERSON (in module dxtb._src.constants.labels.scf) MIXER_ANDERSON_STRS (in module dxtb._src.constants.labels.scf) MIXER_BROYDEN (in module dxtb._src.constants.labels.scf) MIXER_BROYDEN_STRS (in module dxtb._src.constants.labels.scf) MIXER_LINEAR (in module dxtb._src.constants.labels.scf) MIXER_LINEAR_STRS (in module dxtb._src.constants.labels.scf) MIXER_MAP (in module dxtb._src.constants.labels.scf) mo_energies (dxtb.config.ConfigCacheStore attribute) model (dxtb.components.dispersion.DispersionD4SC attribute) model_computed_fields (dxtb.Param attribute) model_config (dxtb._src.param.charge.Charge attribute) (dxtb._src.param.charge.ChargeEffective attribute) (dxtb._src.param.dispersion.D3Model attribute) (dxtb._src.param.dispersion.D4Model attribute) (dxtb._src.param.dispersion.Dispersion attribute) (dxtb._src.param.element.Element attribute) (dxtb._src.param.halogen.ClassicalHalogen attribute) (dxtb._src.param.halogen.Halogen attribute) (dxtb._src.param.hamiltonian.Hamiltonian attribute) (dxtb._src.param.hamiltonian.XTBHamiltonian attribute) (dxtb._src.param.meta.Meta attribute) (dxtb._src.param.repulsion.EffectiveRepulsion attribute) (dxtb._src.param.repulsion.Repulsion attribute) (dxtb._src.param.thirdorder.ThirdOrder attribute) (dxtb._src.param.thirdorder.ThirdOrderShell attribute) (dxtb.Param attribute) model_construct() (dxtb.Param class method) model_copy() (dxtb.Param method) model_dump() (dxtb.Param method) model_dump_json() (dxtb.Param method) model_extra (dxtb.Param property) model_fields (dxtb.Param attribute) model_fields_set (dxtb.Param property) model_json_schema() (dxtb.Param class method) model_parametrized_name() (dxtb.Param class method) model_post_init() (dxtb.Param method) model_rebuild() (dxtb.Param class method) model_validate() (dxtb.Param class method) model_validate_json() (dxtb.Param class method) model_validate_strings() (dxtb.Param class method) module dxtb dxtb._src.basis dxtb._src.basis.bas dxtb._src.basis.ortho dxtb._src.basis.slater dxtb._src.calculators.config dxtb._src.calculators.properties dxtb._src.calculators.properties.moments dxtb._src.calculators.properties.moments.dip dxtb._src.calculators.properties.moments.quad dxtb._src.calculators.properties.vibration dxtb._src.calculators.properties.vibration.analysis dxtb._src.calculators.properties.vibration.ir dxtb._src.calculators.properties.vibration.raman dxtb._src.calculators.properties.vibration.result dxtb._src.calculators.types dxtb._src.cli dxtb._src.components.classicals dxtb._src.components.interactions dxtb._src.constants.labels.integrals dxtb._src.constants.labels.method dxtb._src.constants.labels.scf dxtb._src.integral.base dxtb._src.integral.driver dxtb._src.integral.driver.libcint.dipole dxtb._src.integral.driver.libcint.driver dxtb._src.integral.driver.libcint.multipole dxtb._src.integral.driver.libcint.overlap dxtb._src.integral.driver.libcint.quadrupole dxtb._src.integral.driver.pytorch.driver dxtb._src.integral.driver.pytorch.overlap dxtb._src.integral.types dxtb._src.integral.wrappers dxtb._src.param.charge dxtb._src.param.dispersion dxtb._src.param.element dxtb._src.param.gfn1 dxtb._src.param.gfn2 dxtb._src.param.halogen dxtb._src.param.hamiltonian dxtb._src.param.meta dxtb._src.param.repulsion dxtb._src.param.thirdorder dxtb._src.wavefunction dxtb._src.wavefunction.filling dxtb._src.wavefunction.mulliken dxtb._src.wavefunction.wiberg dxtb.calculators dxtb.components dxtb.components.base dxtb.components.coulomb dxtb.components.dispersion dxtb.components.field dxtb.components.halogen dxtb.components.repulsion dxtb.components.solvation dxtb.config dxtb.integrals dxtb.integrals.factories dxtb.integrals.types dxtb.integrals.wrappers dxtb.labels dxtb.typing

modules() (dxtb.ParamModule method) mprad (dxtb._src.param.element.Element attribute) mpvcn (dxtb._src.param.element.Element attribute) multipole (dxtb.Param attribute) multipole() (dxtb._src.integral.driver.libcint.multipole.MultipoleLibcint method) MultipoleLibcint (class in dxtb._src.integral.driver.libcint.multipole)

N

name (dxtb._src.param.meta.Meta attribute) named_buffers() (dxtb.ParamModule method) named_children() (dxtb.ParamModule method) named_modules() (dxtb.ParamModule method) named_parameters() (dxtb.ParamModule method) nao (dxtb.IndexHelper property) nat (dxtb.IndexHelper property) nbatch (dxtb.IndexHelper property) new_aes2() (in module dxtb.components.coulomb) new_d4sc() (in module dxtb.components.dispersion) new_dipint() (in module dxtb.integrals.factories) new_dispersion() (in module dxtb.components.dispersion) new_efield() (in module dxtb.components.field) new_efield_grad() (in module dxtb.components.field) new_es2() (in module dxtb.components.coulomb) new_es3() (in module dxtb.components.coulomb) new_halogen() (in module dxtb.components.halogen) new_hcore() (in module dxtb.integrals.factories) new_overlap() (in module dxtb.integrals.factories) new_quadint() (in module dxtb.integrals.factories) new_repulsion() (in module dxtb.components.repulsion) new_solvation() (in module dxtb.components.solvation) ngauss (dxtb._src.basis.bas.Basis attribute) (dxtb._src.param.element.Element attribute) norm (dxtb.integrals.types.DipoleIntegral property) (dxtb.integrals.types.OverlapIntegral property) (dxtb.integrals.types.QuadrupoleIntegral property) normalize() (dxtb._src.integral.base.BaseIntegral method) (dxtb.integrals.types.DipoleIntegral method) (dxtb.integrals.types.OverlapIntegral method) (dxtb.integrals.types.QuadrupoleIntegral method)

normalize_gradient() (dxtb._src.integral.base.BaseIntegral method) (dxtb.integrals.types.DipoleIntegral method) (dxtb.integrals.types.OverlapIntegral method) (dxtb.integrals.types.QuadrupoleIntegral method) nsh (dxtb.IndexHelper property) numbers (dxtb._src.calculators.types.AnalyticalCalculator attribute) (dxtb._src.calculators.types.AutogradCalculator attribute) (dxtb._src.calculators.types.EnergyCalculator attribute) (dxtb._src.calculators.types.NumericalCalculator attribute) (dxtb._src.integral.driver.libcint.driver.BaseIntDriverLibcint attribute) (dxtb._src.integral.driver.libcint.driver.IntDriverLibcint attribute) (dxtb._src.integral.driver.pytorch.driver.BaseIntDriverPytorch attribute) (dxtb._src.integral.driver.pytorch.driver.IntDriverPytorch attribute) (dxtb._src.integral.driver.pytorch.driver.IntDriverPytorchLegacy attribute) (dxtb._src.integral.driver.pytorch.driver.IntDriverPytorchNoAnalytical attribute) (dxtb.Calculator attribute) (dxtb.calculators.AnalyticalCalculator attribute) (dxtb.calculators.AutogradCalculator attribute) (dxtb.calculators.EnergyCalculator attribute) (dxtb.calculators.GFN1Calculator attribute) (dxtb.calculators.GFN2Calculator attribute) (dxtb.calculators.NumericalCalculator attribute) (dxtb.components.dispersion.DispersionD3 attribute) (dxtb.components.dispersion.DispersionD4 attribute) NumericalCalculator (class in dxtb._src.calculators.types) (class in dxtb.calculators)

O

occupation (dxtb.config.ConfigCacheStore attribute) opts (dxtb._src.calculators.types.AnalyticalCalculator attribute) (dxtb._src.calculators.types.AutogradCalculator attribute) (dxtb._src.calculators.types.EnergyCalculator attribute) (dxtb._src.calculators.types.NumericalCalculator attribute) (dxtb.Calculator attribute) (dxtb.calculators.AnalyticalCalculator attribute) (dxtb.calculators.AutogradCalculator attribute) (dxtb.calculators.EnergyCalculator attribute) (dxtb.calculators.GFN1Calculator attribute) (dxtb.calculators.GFN2Calculator attribute) (dxtb.calculators.NumericalCalculator attribute) orbital (dxtb.typing.Slicers attribute) orbital_atom_mapping() (dxtb.IndexHelper method) orbital_index (dxtb.IndexHelper attribute) orbital_index_cart (dxtb.IndexHelper property) orbitals_per_atom (dxtb.IndexHelper property) orbitals_per_shell (dxtb.IndexHelper attribute) orbitals_per_shell_cart (dxtb.IndexHelper property) orbitals_to_atom (dxtb.IndexHelper property) orbitals_to_atom_cart (dxtb.IndexHelper property) orbitals_to_shell (dxtb.IndexHelper attribute) orbitals_to_shell_cart (dxtb.IndexHelper property) orthogonalize() (in module dxtb._src.basis.ortho) overlap (dxtb.config.ConfigCacheStore attribute) overlap() (in module dxtb.integrals.wrappers) OverlapIntegral (class in dxtb.integrals.types) OverlapLibcint (class in dxtb._src.integral.driver.libcint.overlap) OverlapPytorch (class in dxtb._src.integral.driver.pytorch.overlap) override_device() (dxtb._src.basis.bas.Basis method) (dxtb.Calculator method) (dxtb.calculators.AnalyticalCalculator method) (dxtb.calculators.AutogradCalculator method) (dxtb.calculators.EnergyCalculator method) (dxtb.calculators.GFN1Calculator method) (dxtb.calculators.GFN2Calculator method) (dxtb.calculators.NumericalCalculator method) (dxtb.components.base.Classical method) (dxtb.components.base.ClassicalCache method) (dxtb.components.base.Component method) (dxtb.components.base.ComponentCache method) (dxtb.components.base.Interaction method) (dxtb.components.base.InteractionCache method) (dxtb.components.base.InteractionList method) (dxtb.components.coulomb.AES2 method) (dxtb.components.coulomb.ES2 method) (dxtb.components.coulomb.ES3 method) (dxtb.components.dispersion.DispersionD3 method) (dxtb.components.dispersion.DispersionD4 method) (dxtb.components.dispersion.DispersionD4SC method) (dxtb.components.field.ElectricField method) (dxtb.components.field.ElectricFieldGrad method) (dxtb.components.halogen.Halogen method) (dxtb.components.repulsion.Repulsion method) (dxtb.components.solvation.GeneralizedBorn method) (dxtb.IndexHelper method) (dxtb.integrals.types.DipoleIntegral method) (dxtb.integrals.types.OverlapIntegral method) (dxtb.integrals.types.QuadrupoleIntegral method) (dxtb.typing.TensorLike method)

override_dtype() (dxtb._src.basis.bas.Basis method) (dxtb.Calculator method) (dxtb.calculators.AnalyticalCalculator method) (dxtb.calculators.AutogradCalculator method) (dxtb.calculators.EnergyCalculator method) (dxtb.calculators.GFN1Calculator method) (dxtb.calculators.GFN2Calculator method) (dxtb.calculators.NumericalCalculator method) (dxtb.components.base.Classical method) (dxtb.components.base.ClassicalCache method) (dxtb.components.base.Component method) (dxtb.components.base.ComponentCache method) (dxtb.components.base.Interaction method) (dxtb.components.base.InteractionCache method) (dxtb.components.base.InteractionList method) (dxtb.components.coulomb.AES2 method) (dxtb.components.coulomb.ES2 method) (dxtb.components.coulomb.ES3 method) (dxtb.components.dispersion.DispersionD3 method) (dxtb.components.dispersion.DispersionD4 method) (dxtb.components.dispersion.DispersionD4SC method) (dxtb.components.field.ElectricField method) (dxtb.components.field.ElectricFieldGrad method) (dxtb.components.halogen.Halogen method) (dxtb.components.repulsion.Repulsion method) (dxtb.components.solvation.GeneralizedBorn method) (dxtb.IndexHelper method) (dxtb.integrals.types.DipoleIntegral method) (dxtb.integrals.types.OverlapIntegral method) (dxtb.integrals.types.QuadrupoleIntegral method) (dxtb.typing.TensorLike method)

P

p (dxtb._src.param.thirdorder.ThirdOrderShell attribute) par (dxtb._src.integral.driver.libcint.driver.BaseIntDriverLibcint attribute) (dxtb._src.integral.driver.libcint.driver.IntDriverLibcint attribute) (dxtb._src.integral.driver.pytorch.driver.BaseIntDriverPytorch attribute) (dxtb._src.integral.driver.pytorch.driver.IntDriverPytorch attribute) (dxtb._src.integral.driver.pytorch.driver.IntDriverPytorchLegacy attribute) (dxtb._src.integral.driver.pytorch.driver.IntDriverPytorchNoAnalytical attribute) Param (class in dxtb) param (dxtb.components.dispersion.DispersionD3 attribute) (dxtb.components.dispersion.DispersionD4 attribute) (dxtb.components.dispersion.DispersionD4SC attribute) parameter_tree (dxtb.ParamModule attribute) parameters() (dxtb.ParamModule method) ParamModule (class in dxtb) parse_file() (dxtb.Param class method) parse_obj() (dxtb.Param class method) parse_raw() (dxtb.Param class method) partition (dxtb.config.ConfigFermi attribute) pol_deriv() (dxtb._src.calculators.types.AutogradCalculator method) (dxtb.Calculator method) (dxtb.calculators.AutogradCalculator method) (dxtb.calculators.GFN1Calculator method) (dxtb.calculators.GFN2Calculator method)

pol_deriv_numerical() (dxtb._src.calculators.types.NumericalCalculator method) (dxtb.Calculator method) (dxtb.calculators.GFN1Calculator method) (dxtb.calculators.GFN2Calculator method) (dxtb.calculators.NumericalCalculator method) polarizability() (dxtb._src.calculators.types.AutogradCalculator method) (dxtb.Calculator method) (dxtb.calculators.AutogradCalculator method) (dxtb.calculators.GFN1Calculator method) (dxtb.calculators.GFN2Calculator method) polarizability_numerical() (dxtb._src.calculators.types.NumericalCalculator method) (dxtb.Calculator method) (dxtb.calculators.GFN1Calculator method) (dxtb.calculators.GFN2Calculator method) (dxtb.calculators.NumericalCalculator method) pop() (dxtb.components.base.InteractionListCache method) (dxtb.typing.DD method) (dxtb.typing.Slicers method) popitem() (dxtb.components.base.InteractionListCache method) (dxtb.typing.DD method) (dxtb.typing.Slicers method) potential (dxtb.config.ConfigCacheStore attribute) pqn (dxtb._src.basis.bas.Basis attribute)

Q

qkernel (dxtb._src.param.element.Element attribute) (dxtb.components.coulomb.AES2 attribute) quadint() (in module dxtb.integrals.wrappers)

quadrupole (dxtb.config.ConfigCacheStore attribute) quadrupole() (in module dxtb._src.calculators.properties.moments.quad) QuadrupoleIntegral (class in dxtb.integrals.types) QuadrupoleLibcint (class in dxtb._src.integral.driver.libcint.quadrupole)

R

r4r2 (dxtb.components.dispersion.DispersionD4SC attribute) rad (dxtb.components.coulomb.AES2 attribute) raman() (dxtb._src.calculators.types.AutogradCalculator method) (dxtb.Calculator method) (dxtb.calculators.AutogradCalculator method) (dxtb.calculators.GFN1Calculator method) (dxtb.calculators.GFN2Calculator method) raman_ints_depol() (in module dxtb._src.calculators.properties.vibration.raman) raman_numerical() (dxtb._src.calculators.types.NumericalCalculator method) (dxtb.Calculator method) (dxtb.calculators.GFN1Calculator method) (dxtb.calculators.GFN2Calculator method) (dxtb.calculators.NumericalCalculator method) RamanResult (class in dxtb._src.calculators.properties.vibration.raman) rcov (dxtb.components.dispersion.DispersionD4SC attribute) reduce_9_to_6() (dxtb.integrals.types.QuadrupoleIntegral method) reduce_orbital_to_atom() (dxtb.IndexHelper method) reduce_orbital_to_shell() (dxtb.IndexHelper method) reduce_shell_to_atom() (dxtb.IndexHelper method) ref_charges (dxtb.components.dispersion.DispersionD3 attribute) (dxtb.components.dispersion.DispersionD4 attribute) reference (dxtb._src.param.meta.Meta attribute) refocc (dxtb._src.param.element.Element attribute) register_backward_hook() (dxtb.ParamModule method) register_buffer() (dxtb.ParamModule method) register_forward_hook() (dxtb.ParamModule method) register_forward_pre_hook() (dxtb.ParamModule method) register_full_backward_hook() (dxtb.ParamModule method) register_full_backward_pre_hook() (dxtb.ParamModule method) register_load_state_dict_post_hook() (dxtb.ParamModule method) register_module() (dxtb.ParamModule method) register_parameter() (dxtb.ParamModule method) register_state_dict_pre_hook() (dxtb.ParamModule method) Repulsion (class in dxtb._src.param.repulsion) (class in dxtb.components.repulsion) repulsion (dxtb.Param attribute) requires_grad (dxtb._src.integral.base.BaseIntegral property) (dxtb.integrals.types.DipoleIntegral property) (dxtb.integrals.types.OverlapIntegral property) (dxtb.integrals.types.QuadrupoleIntegral property) requires_grad_() (dxtb.ParamModule method)

reset() (dxtb.Calculator method) (dxtb.calculators.AnalyticalCalculator method) (dxtb.calculators.AutogradCalculator method) (dxtb.calculators.EnergyCalculator method) (dxtb.calculators.GFN1Calculator method) (dxtb.calculators.GFN2Calculator method) (dxtb.calculators.NumericalCalculator method) (dxtb.components.base.Classical method) (dxtb.components.base.Component method) (dxtb.components.base.Interaction method) (dxtb.components.base.InteractionList method) (dxtb.components.coulomb.AES2 method) (dxtb.components.coulomb.ES2 method) (dxtb.components.coulomb.ES3 method) (dxtb.components.dispersion.DispersionD3 method) (dxtb.components.dispersion.DispersionD4 method) (dxtb.components.dispersion.DispersionD4SC method) (dxtb.components.field.ElectricField method) (dxtb.components.field.ElectricFieldGrad method) (dxtb.components.halogen.Halogen method) (dxtb.components.repulsion.Repulsion method) (dxtb.components.solvation.GeneralizedBorn method) reset_all() (dxtb.components.base.InteractionList method) reset_d4sc() (dxtb.components.base.InteractionList method) reset_efield() (dxtb.components.base.InteractionList method) reset_efield_grad() (dxtb.components.base.InteractionList method) reset_es2() (dxtb.components.base.InteractionList method) reset_es3() (dxtb.components.base.InteractionList method) restore() (dxtb.components.base.InteractionCache method) (dxtb.components.base.InteractionListCache method) (dxtb.IndexHelper method) results (dxtb.Calculator attribute) (dxtb.calculators.AnalyticalCalculator attribute) (dxtb.calculators.AutogradCalculator attribute) (dxtb.calculators.EnergyCalculator attribute) (dxtb.calculators.GFN1Calculator attribute) (dxtb.calculators.GFN2Calculator attribute) (dxtb.calculators.NumericalCalculator attribute) rmax (dxtb.components.coulomb.AES2 attribute) rscale (dxtb._src.param.halogen.ClassicalHalogen attribute) (dxtb.components.halogen.Halogen attribute)

S

s (dxtb._src.param.thirdorder.ThirdOrderShell attribute) s10 (dxtb._src.param.dispersion.D4Model attribute) s6 (dxtb._src.param.dispersion.D3Model attribute) (dxtb._src.param.dispersion.D4Model attribute) s8 (dxtb._src.param.dispersion.D3Model attribute) (dxtb._src.param.dispersion.D4Model attribute) s9 (dxtb._src.param.dispersion.D3Model attribute) (dxtb._src.param.dispersion.D4Model attribute) save_all_to_pt() (dxtb._src.calculators.properties.vibration.result.BaseResult method) save_prop_to_pt() (dxtb._src.calculators.properties.vibration.result.BaseResult method) sc (dxtb._src.param.dispersion.D4Model attribute) scf (dxtb.config.Config attribute) scf_mode (dxtb.config.ConfigSCF attribute) SCF_MODE_EXPERIMENTAL (in module dxtb._src.constants.labels.scf) SCF_MODE_EXPERIMENTAL_STRS (in module dxtb._src.constants.labels.scf) SCF_MODE_FULL (in module dxtb._src.constants.labels.scf) SCF_MODE_FULL_STRS (in module dxtb._src.constants.labels.scf) SCF_MODE_IMPLICIT (in module dxtb._src.constants.labels.scf) SCF_MODE_IMPLICIT_NON_PURE (in module dxtb._src.constants.labels.scf) SCF_MODE_IMPLICIT_NON_PURE_STRS (in module dxtb._src.constants.labels.scf) SCF_MODE_IMPLICIT_STRS (in module dxtb._src.constants.labels.scf) SCF_MODE_MAP (in module dxtb._src.constants.labels.scf) schema() (dxtb.Param class method) schema_json() (dxtb.Param class method) scp_mode (dxtb.config.ConfigSCF attribute) SCP_MODE_CHARGE (in module dxtb._src.constants.labels.scf) SCP_MODE_CHARGE_STRS (in module dxtb._src.constants.labels.scf) SCP_MODE_FOCK (in module dxtb._src.constants.labels.scf) SCP_MODE_FOCK_STRS (in module dxtb._src.constants.labels.scf) SCP_MODE_MAP (in module dxtb._src.constants.labels.scf) SCP_MODE_POTENTIAL (in module dxtb._src.constants.labels.scf) SCP_MODE_POTENTIAL_STRS (in module dxtb._src.constants.labels.scf) set() (dxtb.config.ConfigCacheStore method) set_differentiable() (dxtb.ParamModule method) set_extra_state() (dxtb.ParamModule method) setdefault() (dxtb.components.base.InteractionListCache method) (dxtb.typing.DD method) (dxtb.typing.Slicers method) setup() (dxtb._src.integral.driver.libcint.driver.BaseIntDriverLibcint method) (dxtb._src.integral.driver.pytorch.driver.BaseIntDriverPytorch method) setup_eval_funcs() (dxtb._src.integral.driver.pytorch.driver.BaseIntDriverPytorch method) (dxtb._src.integral.driver.pytorch.driver.IntDriverPytorch method) (dxtb._src.integral.driver.pytorch.driver.IntDriverPytorchLegacy method) (dxtb._src.integral.driver.pytorch.driver.IntDriverPytorchNoAnalytical method) setup_for_analytical_gradient() (dxtb.config.ConfigCache method)

share_memory() (dxtb.ParamModule method) shell (dxtb._src.param.hamiltonian.XTBHamiltonian attribute) (dxtb._src.param.thirdorder.ThirdOrder attribute) (dxtb.typing.Slicers attribute) shell_index (dxtb.IndexHelper attribute) shell_resolved (dxtb.components.coulomb.ES2 attribute) shell_scale (dxtb.components.coulomb.ES3 attribute) shells (dxtb._src.basis.bas.Basis attribute) (dxtb._src.param.element.Element attribute) shells_per_atom (dxtb.IndexHelper attribute) shells_to_atom (dxtb.IndexHelper attribute) shells_to_ushell (dxtb.IndexHelper attribute) shift (dxtb.components.coulomb.AES2 attribute) shift_r0_rj() (dxtb.integrals.types.DipoleIntegral method) shift_r0r0_rjrj() (dxtb.integrals.types.QuadrupoleIntegral method) shpoly (dxtb._src.param.element.Element attribute) singlepoint() (dxtb._src.calculators.types.EnergyCalculator method) (dxtb.Calculator method) (dxtb.calculators.AnalyticalCalculator method) (dxtb.calculators.AutogradCalculator method) (dxtb.calculators.EnergyCalculator method) (dxtb.calculators.GFN1Calculator method) (dxtb.calculators.GFN2Calculator method) (dxtb.calculators.NumericalCalculator method) slater (dxtb._src.basis.bas.Basis attribute) (dxtb._src.param.element.Element attribute) slater_to_gauss() (in module dxtb._src.basis.slater) Slicers (class in dxtb.typing) solvation (dxtb.Param attribute) spread_atom_to_orbital() (dxtb.IndexHelper method) spread_atom_to_orbital_cart() (dxtb.IndexHelper method) spread_atom_to_shell() (dxtb.IndexHelper method) spread_shell_to_orbital() (dxtb.IndexHelper method) spread_shell_to_orbital_cart() (dxtb.IndexHelper method) spread_ushell_to_orbital() (dxtb.IndexHelper method) spread_ushell_to_orbital_cart() (dxtb.IndexHelper method) spread_ushell_to_shell() (dxtb.IndexHelper method) spread_uspecies_to_atom() (dxtb.IndexHelper method) spread_uspecies_to_orbital() (dxtb.IndexHelper method) spread_uspecies_to_orbital_cart() (dxtb.IndexHelper method) spread_uspecies_to_shell() (dxtb.IndexHelper method) state_dict() (dxtb.ParamModule method) store (dxtb.config.ConfigCache attribute) (dxtb.IndexHelper attribute) strict (dxtb.config.Config attribute) (dxtb.config.ConfigSCF attribute)

T

T_destination (dxtb.ParamModule attribute) TensorLike (class in dxtb.typing) ThirdOrder (class in dxtb._src.param.thirdorder) thirdorder (dxtb.Param attribute) ThirdOrderShell (class in dxtb._src.param.thirdorder) thresh (dxtb.config.ConfigFermi attribute) to() (dxtb._src.basis.bas.Basis method) (dxtb._src.integral.base.BaseIntegral method) (dxtb.Calculator method) (dxtb.calculators.AnalyticalCalculator method) (dxtb.calculators.AutogradCalculator method) (dxtb.calculators.EnergyCalculator method) (dxtb.calculators.GFN1Calculator method) (dxtb.calculators.GFN2Calculator method) (dxtb.calculators.NumericalCalculator method) (dxtb.components.base.Classical method) (dxtb.components.base.ClassicalCache method) (dxtb.components.base.Component method) (dxtb.components.base.ComponentCache method) (dxtb.components.base.Interaction method) (dxtb.components.base.InteractionCache method) (dxtb.components.base.InteractionList method) (dxtb.components.coulomb.AES2 method) (dxtb.components.coulomb.ES2 method) (dxtb.components.coulomb.ES3 method) (dxtb.components.dispersion.DispersionD3 method) (dxtb.components.dispersion.DispersionD4 method) (dxtb.components.dispersion.DispersionD4SC method) (dxtb.components.field.ElectricField method) (dxtb.components.field.ElectricFieldGrad method) (dxtb.components.halogen.Halogen method) (dxtb.components.repulsion.Repulsion method) (dxtb.components.solvation.GeneralizedBorn method) (dxtb.IndexHelper method) (dxtb.integrals.types.DipoleIntegral method) (dxtb.integrals.types.OverlapIntegral method) (dxtb.integrals.types.QuadrupoleIntegral method) (dxtb.ParamModule method) (dxtb.typing.TensorLike method) to_bse() (dxtb._src.basis.bas.Basis method) to_dict() (dxtb.ParamModule method) to_empty() (dxtb.ParamModule method) to_file() (dxtb.Param method) (dxtb.ParamModule method) to_json() (dxtb.config.Config method) to_json_file() (dxtb.Param method) (dxtb.ParamModule method)

to_pt() (dxtb._src.integral.base.BaseIntegral method) (dxtb.integrals.types.DipoleIntegral method) (dxtb.integrals.types.OverlapIntegral method) (dxtb.integrals.types.QuadrupoleIntegral method) to_pydantic() (dxtb.ParamModule method) to_toml_file() (dxtb.Param method) (dxtb.ParamModule method) to_unit() (dxtb._src.calculators.properties.vibration.analysis.VibResult method) (dxtb._src.calculators.properties.vibration.ir.IRResult method) (dxtb._src.calculators.properties.vibration.raman.RamanResult method) to_yaml_file() (dxtb.Param method) (dxtb.ParamModule method) traceless() (dxtb.integrals.types.QuadrupoleIntegral method) train() (dxtb.ParamModule method) training (dxtb.ParamModule attribute) type() (dxtb._src.basis.bas.Basis method) (dxtb.Calculator method) (dxtb.calculators.AnalyticalCalculator method) (dxtb.calculators.AutogradCalculator method) (dxtb.calculators.EnergyCalculator method) (dxtb.calculators.GFN1Calculator method) (dxtb.calculators.GFN2Calculator method) (dxtb.calculators.NumericalCalculator method) (dxtb.components.base.Classical method) (dxtb.components.base.ClassicalCache method) (dxtb.components.base.Component method) (dxtb.components.base.ComponentCache method) (dxtb.components.base.Interaction method) (dxtb.components.base.InteractionCache method) (dxtb.components.base.InteractionList method) (dxtb.components.coulomb.AES2 method) (dxtb.components.coulomb.ES2 method) (dxtb.components.coulomb.ES3 method) (dxtb.components.dispersion.DispersionD3 method) (dxtb.components.dispersion.DispersionD4 method) (dxtb.components.dispersion.DispersionD4SC method) (dxtb.components.field.ElectricField method) (dxtb.components.field.ElectricFieldGrad method) (dxtb.components.halogen.Halogen method) (dxtb.components.repulsion.Repulsion method) (dxtb.components.solvation.GeneralizedBorn method) (dxtb.IndexHelper method) (dxtb.integrals.types.DipoleIntegral method) (dxtb.integrals.types.OverlapIntegral method) (dxtb.integrals.types.QuadrupoleIntegral method) (dxtb.ParamModule method) (dxtb.typing.TensorLike method)

U

unique_angular (dxtb.IndexHelper attribute) unique_shell_pairs() (dxtb._src.basis.bas.Basis method) update() (dxtb.components.base.Classical method) (dxtb.components.base.Component method) (dxtb.components.base.Interaction method) (dxtb.components.base.InteractionList method) (dxtb.components.base.InteractionListCache method) (dxtb.components.coulomb.AES2 method) (dxtb.components.coulomb.ES2 method) (dxtb.components.coulomb.ES3 method) (dxtb.components.dispersion.DispersionD3 method) (dxtb.components.dispersion.DispersionD4 method) (dxtb.components.dispersion.DispersionD4SC method) (dxtb.components.field.ElectricField method) (dxtb.components.field.ElectricFieldGrad method) (dxtb.components.halogen.Halogen method) (dxtb.components.repulsion.Repulsion method) (dxtb.components.solvation.GeneralizedBorn method) (dxtb.typing.DD method) (dxtb.typing.Slicers method)

update_d4sc() (dxtb.components.base.InteractionList method) update_efield() (dxtb.components.base.InteractionList method) update_efield_grad() (dxtb.components.base.InteractionList method) update_es2() (dxtb.components.base.InteractionList method) update_es3() (dxtb.components.base.InteractionList method) update_forward_refs() (dxtb.Param class method) uplo (dxtb._src.integral.base.BaseIntegral attribute) (dxtb._src.integral.driver.libcint.dipole.DipoleLibcint attribute) (dxtb._src.integral.driver.libcint.multipole.MultipoleLibcint attribute) (dxtb._src.integral.driver.libcint.overlap.OverlapLibcint attribute) (dxtb._src.integral.driver.libcint.quadrupole.QuadrupoleLibcint attribute) (dxtb._src.integral.driver.pytorch.overlap.OverlapPytorch attribute) (dxtb.config.ConfigIntegrals attribute) (dxtb.integrals.types.DipoleIntegral attribute) (dxtb.integrals.types.OverlapIntegral attribute) (dxtb.integrals.types.QuadrupoleIntegral attribute) use_common_units() (dxtb._src.calculators.properties.vibration.analysis.VibResult method) (dxtb._src.calculators.properties.vibration.ir.IRResult method) (dxtb._src.calculators.properties.vibration.raman.RamanResult method) ushells_per_unique (dxtb.IndexHelper attribute) ushells_to_unique (dxtb.IndexHelper attribute)

V

valence (dxtb._src.basis.bas.Basis attribute) validate() (dxtb.Param class method) values() (dxtb.components.base.InteractionListCache method) (dxtb.typing.DD method) (dxtb.typing.Slicers method) vcn (dxtb.components.coulomb.AES2 attribute) version (dxtb._src.param.meta.Meta attribute) vib_analysis() (in module dxtb._src.calculators.properties.vibration.analysis) vibration() (dxtb._src.calculators.types.AutogradCalculator method) (dxtb.Calculator method) (dxtb.calculators.AutogradCalculator method) (dxtb.calculators.GFN1Calculator method) (dxtb.calculators.GFN2Calculator method)

vibration_numerical() (dxtb._src.calculators.types.NumericalCalculator method) (dxtb.Calculator method) (dxtb.calculators.GFN1Calculator method) (dxtb.calculators.GFN2Calculator method) (dxtb.calculators.NumericalCalculator method) VibResult (class in dxtb._src.calculators.properties.vibration.analysis)

W

wexp (dxtb._src.param.hamiltonian.XTBHamiltonian attribute)

X

x_atol (dxtb.config.ConfigSCF attribute) x_atol_max (dxtb.config.ConfigSCF attribute) xbond (dxtb._src.param.element.Element attribute)

xpu() (dxtb.ParamModule method) xtb (dxtb._src.param.hamiltonian.Hamiltonian attribute) xtb_version (dxtb.Param property) XTBHamiltonian (class in dxtb._src.param.hamiltonian)

Z

zeff (dxtb._src.param.element.Element attribute) (dxtb.components.repulsion.Repulsion attribute)

zero_grad() (dxtb.ParamModule method)