Index

A

A (nitrogen.dfun.CompositeDFun attribute) a (nitrogen.pes.fit.InternuclearExp attribute) a_ap_matrix() (in module nitrogen.vpt) acos() (in module nitrogen.autodiff.forward) adarray (class in nitrogen.autodiff.forward) adchain() (in module nitrogen.autodiff.forward) add() (in module nitrogen.autodiff.forward) adf2array() (in module nitrogen.dfun) alpha (nitrogen.basis.Real2DHOBasis attribute) (nitrogen.special.LaguerreL attribute) (nitrogen.special.RadialHO attribute) (nitrogen.special.Real2DHO attribute) analyze_vertff() (in module nitrogen.vpt) angle (nitrogen.basis.Real2DHOBasis attribute) (nitrogen.basis.SinCosBasis attribute) (nitrogen.coordsys.Cylindrical attribute) (nitrogen.coordsys.Polar attribute) (nitrogen.coordsys.Spherical attribute) (nitrogen.special.Real2DHO attribute) (nitrogen.special.SinCosDFun attribute) angles (nitrogen.coordsys.ZMAT attribute)

ArrangedDFun (class in nitrogen.dfun) array() (in module nitrogen.autodiff.forward) (nitrogen.tensor.Tensor method) asConfigurationOperator() (nitrogen.scf.NonLinearTO method) (nitrogen.tensor.DirectSumOperator method) (nitrogen.tensor.QuadratureOperator method) (nitrogen.tensor.TensorOperator method) asin() (in module nitrogen.autodiff.forward) aslinearoperator() (in module nitrogen.linalg) atom2vperm() (in module nitrogen.pes.fit) atom2yidx() (in module nitrogen.pes.fit) atom2yperm() (in module nitrogen.pes.fit) atomic_symbols (nitrogen.pes.CFOUR attribute) autocorr_cubic_initial_firstorder() (in module nitrogen.vpt) autocorr_cubic_initial_firstorder_linearHT() (in module nitrogen.vpt) autocorr_linear() (in module nitrogen.vpt) autocorr_linearHT() (in module nitrogen.vpt) autocorr_quad() (in module nitrogen.vpt) autocorr_quad_finiteT() (in module nitrogen.vpt) AzimuthalLinear (class in nitrogen.ham) AzimuthalLinearRT (class in nitrogen.ham)

B

B (nitrogen.dfun.CompositeDFun attribute) bas (nitrogen.basis.NDBasis attribute) basis (nitrogen.basis.SimpleDVR attribute) basisfun (nitrogen.basis.NDBasis attribute) basisShape() (in module nitrogen.basis) basisVar() (in module nitrogen.basis) BesselJ (class in nitrogen.special)

block() (nitrogen.tensor.ConfigurationOperator method) block2() (in module nitrogen.autodiff.forward) block4() (in module nitrogen.autodiff.forward) BondVectorPIP (class in nitrogen.pes.fit) BondVectorR (class in nitrogen.pes.fit) bounds() (in module nitrogen.linalg) broadcast_shape() (in module nitrogen.autodiff.forward)

C

calc_h4_energies() (in module nitrogen.scf) calc_h4_energies_J() (in module nitrogen.scf) calc_product_table() (in module nitrogen.autodiff.forward) calc_rectilinear_modes() (in module nitrogen.vpt) calcPathAction() (in module nitrogen.pes.lapath) calcRASangle() (in module nitrogen.coordsys) calcRASseries() (in module nitrogen.coordsys) calcRho() (in module nitrogen.scf) calcSCF() (in module nitrogen.scf) calcSREop() (nitrogen.ham.AzimuthalLinearRT method) calcSREpop() (nitrogen.ham.AzimuthalLinearRT method) calcVibDensity() (nitrogen.ham.AzimuthalLinearRT method) calcWKBtunneling() (in module nitrogen.pes.lapath) CartesianN (class in nitrogen.coordsys) caseb_multistate_dircos() (in module nitrogen.angmom) caseb_multistate_L() (in module nitrogen.angmom) caseb_multistate_N() (in module nitrogen.angmom) caseb_multistate_S() (in module nitrogen.angmom) CFOUR (class in nitrogen.pes) charge() (in module nitrogen.constants) chebauto() (in module nitrogen.linalg) chebspec() (in module nitrogen.linalg) chebwindow() (in module nitrogen.linalg) ChebyshevT (class in nitrogen.special) ChebyshevU (class in nitrogen.special) check_labels() (in module nitrogen.tensor) chol_sp() (in module nitrogen.autodiff.forward) (in module nitrogen.linalg.packed) christoffel_symbol() (in module nitrogen.pes.rxnpath) cleanup (nitrogen.pes.CFOUR attribute) clebsch_gordan() (in module nitrogen.angmom) clenshawcurtis() (in module nitrogen.math) coeff (nitrogen.dfun.FourierSeries attribute) Collinear (class in nitrogen.ham) CompositeCoordTrans (class in nitrogen.coordsys) CompositeDFun (class in nitrogen.dfun) con() (in module nitrogen.tensor) (nitrogen.tensor.TensorNetwork method) ConcatenatedBasis (class in nitrogen.basis) config_table() (in module nitrogen.scf) configs_funs (nitrogen.tensor.TensorToConfigurationOperator attribute) ConfigurationOperator (class in nitrogen.tensor)

const() (in module nitrogen.autodiff.forward) const_like() (in module nitrogen.autodiff.forward) constant_unc() (in module nitrogen.constants) constant_val() (in module nitrogen.constants) ConstantDFun (class in nitrogen.dfun) constants_version() (in module nitrogen.constants) constrainedFourier() (in module nitrogen.math) constrainedPolynomial() (in module nitrogen.math) contract() (nitrogen.tensor.TensorOperator method) Contracted (class in nitrogen.basis) coordAxis() (in module nitrogen.basis) coordSubcoord() (in module nitrogen.basis) CoordSys (class in nitrogen.coordsys) CoordTrans (class in nitrogen.coordsys) copy() (nitrogen.autodiff.forward.adarray method) (nitrogen.tensor.Tensor method) CoriolisBlock (class in nitrogen.pes.rxnpath) corr_quad_ratio_table() (in module nitrogen.vpt) corr_quad_ratio_table_edge() (in module nitrogen.vpt) corr_quad_ratio_table_rectangular() (in module nitrogen.vpt) corr_quad_recursion_elements() (in module nitrogen.vpt) correct_vib_order() (in module nitrogen.pes.rxnpath) cos() (in module nitrogen.autodiff.forward) cosh() (in module nitrogen.autodiff.forward) cost() (in module nitrogen.autodiff.forward) count_idx_bodies() (in module nitrogen.pes.fit) covariant_hessian() (in module nitrogen.pes.rxnpath) Crot (nitrogen.scf.NonLinearTO attribute) Crv (nitrogen.scf.NonLinearTO attribute) cs (nitrogen.coordsys.EckartCoordSys attribute) (nitrogen.coordsys.MovingEckartCoordSys attribute) (nitrogen.coordsys.MovingFrameCoordSys attribute) (nitrogen.coordsys.PermutedAxisCoordSys attribute) (nitrogen.coordsys.RotatedCoordSys attribute) cubic_firstorder_vacuum() (in module nitrogen.vpt) cubic_gradient_estimate() (in module nitrogen.vpt) cubic_spline() (in module nitrogen.pes.rxnpath) cubic_spline_derivative() (in module nitrogen.pes.rxnpath) cubic_spline_val() (in module nitrogen.pes.rxnpath) cumsimp() (in module nitrogen.math) curvVib() (in module nitrogen.pes) Cylindrical (class in nitrogen.coordsys)

D

d (nitrogen.autodiff.forward.adarray attribute) D (nitrogen.basis.GenericDVR attribute) d (nitrogen.dfun.PowerExpansion attribute) (nitrogen.special.RadialHO attribute) D2 (nitrogen.basis.GenericDVR attribute) df (nitrogen.dfun.ArrangedDFun attribute) (nitrogen.dfun.PermutedDFun attribute) DFun (class in nitrogen.dfun) diagonal() (in module nitrogen.tensor) diagram() (nitrogen.coordsys.CompositeCoordTrans method) (nitrogen.coordsys.CoordTrans method) (nitrogen.coordsys.LinearTrans method) (nitrogen.coordsys.PathTrans method) dircos_tensor() (in module nitrogen.angmom)

dircos_tensor_cart() (in module nitrogen.angmom) DirectProductOperator (class in nitrogen.tensor) DirectSumConfigurationOperator (class in nitrogen.tensor) DirectSumOperator (class in nitrogen.tensor) DirProdDvrCartN (class in nitrogen.ham) DirProdDvrCartNQD (class in nitrogen.ham) disp_fun (nitrogen.coordsys.PathTrans attribute) Distance2RRhoPhi() (nitrogen.coordsys.TriatomicRadialPolar static method) DistanceSquared2RRhoPhi() (nitrogen.coordsys.TriatomicRadialPolar static method) div() (in module nitrogen.autodiff.forward) doublesConfigs() (in module nitrogen.scf) dtype (nitrogen.tensor.ConfigurationOperator attribute) (nitrogen.tensor.Tensor attribute) (nitrogen.tensor.TensorOperator attribute)

E

EckartCoordSys (class in nitrogen.coordsys) eigstrp() (in module nitrogen.linalg) ell (nitrogen.basis.Real2DHOBasis attribute) (nitrogen.special.RadialHO attribute) (nitrogen.special.Real2DHO attribute)

empty_like() (in module nitrogen.autodiff.forward) exp() (in module nitrogen.autodiff.forward) ExpPIP (class in nitrogen.pes.fit) ExpPIPTerms (class in nitrogen.pes.fit) eyeN() (in module nitrogen.tensor)

F

f() (nitrogen.dfun.DFun method) factors (nitrogen.tensor.DirectProductOperator attribute) fbrToQuad() (nitrogen.basis.NDBasis method) FiniteDFun (class in nitrogen.dfun) fitFourier() (in module nitrogen.pes.fit) fitNBodyExpPIP() (in module nitrogen.pes.fit)

fitSimplePIP() (in module nitrogen.pes.fit) fitSimplePIPDipole() (in module nitrogen.pes.fit) FixedInputDFun (class in nitrogen.dfun) force_general (nitrogen.dfun.CompositeDFun attribute) FourierSeries (class in nitrogen.dfun) full() (in module nitrogen.linalg)

G

gaussianFWHM() (in module nitrogen.math) GeneralSpaceFixed (class in nitrogen.ham) GenericDVR (class in nitrogen.basis) getDQuadOp() (nitrogen.basis.GriddedBasis method) getQuadOp() (nitrogen.basis.GriddedBasis method)

grid (nitrogen.basis.GenericDVR attribute) GriddedBasis (class in nitrogen.basis) gridpts (nitrogen.basis.GriddedBasis attribute) grids (nitrogen.ham.DirProdDvrCartN attribute) (nitrogen.ham.DirProdDvrCartNQD attribute)

H

H (nitrogen.scf.NonLinearTO attribute) hbar (nitrogen.ham.DirProdDvrCartN attribute) (nitrogen.ham.DirProdDvrCartNQD attribute) hdpdvr_bfJ() (in module nitrogen.ham)

Heff_aci_mp2() (in module nitrogen.scf) Heff_ci_mp2() (in module nitrogen.scf) hes() (nitrogen.dfun.DFun method) hesderiv() (nitrogen.dfun.DFun method)

I

IdentityDFun (class in nitrogen.dfun) idx (nitrogen.autodiff.forward.adarray attribute) idxpos() (in module nitrogen.autodiff.forward) idxposk() (in module nitrogen.autodiff.forward) idxtab() (in module nitrogen.autodiff.forward) IJ2k() (in module nitrogen.linalg.packed) iJbf_wr() (in module nitrogen.angmom) iJiJbf_wr() (in module nitrogen.angmom) in_order (nitrogen.dfun.PermutedDFun attribute) infer_deriv() (in module nitrogen.dfun)

interleaveNetworks() (in module nitrogen.tensor) InternuclearExp (class in nitrogen.pes.fit) InternuclearR (class in nitrogen.pes.fit) inv_sp() (in module nitrogen.linalg.packed) inv_tp() (in module nitrogen.autodiff.forward) (in module nitrogen.linalg.packed) InverseInertia (class in nitrogen.pes.rxnpath) InverseMetric (class in nitrogen.pes.rxnpath) invertderiv() (in module nitrogen.pes.rxnpath) isatomic (nitrogen.coordsys.CoordSys attribute)

J

J (nitrogen.coordsys.JacobiChain3N attribute) jac() (nitrogen.dfun.DFun method) jacderiv() (nitrogen.dfun.DFun method)

jacobi_masses (nitrogen.coordsys.JacobiChain3N attribute) JacobiChain3N (class in nitrogen.coordsys) Jbf_cs() (in module nitrogen.angmom)

K

k (nitrogen.autodiff.forward.adarray attribute)

k2IJ() (in module nitrogen.linalg.packed)

L

l (nitrogen.basis.LegendreLMCosBasis attribute) (nitrogen.basis.RealSphericalHBasis attribute) (nitrogen.special.LegendreLMCos attribute) (nitrogen.special.RealSphericalH attribute) L_matrix() (in module nitrogen.angmom) label2grppos() (in module nitrogen.tensor) labels (nitrogen.tensor.DirectProductOperator attribute) (nitrogen.tensor.TensorNetwork attribute) (nitrogen.tensor.TensorToConfigurationOperator attribute) LaguerreL (class in nitrogen.special) LegendreLMCos (class in nitrogen.special)

LegendreLMCosBasis (class in nitrogen.basis) levi3() (in module nitrogen.math) linear_on_general() (in module nitrogen.vpt) LinearTrans (class in nitrogen.coordsys) llt_tp() (in module nitrogen.autodiff.forward) (in module nitrogen.linalg.packed) loadpes() (in module nitrogen.pes) log() (in module nitrogen.autodiff.forward) LQA_nonstationary() (in module nitrogen.pes.rxnpath) ltl_tp() (in module nitrogen.autodiff.forward) (in module nitrogen.linalg.packed)

M

m (nitrogen.basis.LegendreLMCosBasis attribute) (nitrogen.basis.RealSphericalHBasis attribute) (nitrogen.basis.SinCosBasis attribute) (nitrogen.special.LegendreLMCos attribute) (nitrogen.special.RealSphericalH attribute) (nitrogen.special.SinCosDFun attribute) mask (nitrogen.tensor.Tensor attribute) mask2train() (in module nitrogen.tensor) mass (nitrogen.coordsys.EckartCoordSys attribute) (nitrogen.coordsys.MovingEckartCoordSys attribute) mass() (in module nitrogen.constants) mass_version() (in module nitrogen.constants) masses (nitrogen.ham.DirProdDvrCartN attribute) (nitrogen.ham.DirProdDvrCartNQD attribute) matchfun() (nitrogen.basis.GenericDVR method) matmul() (in module nitrogen.autodiff.forward) maxderiv (nitrogen.coordsys.CoordSys attribute) (nitrogen.dfun.DFun attribute) maxfreq (nitrogen.dfun.FourierSeries attribute) MergedDFun (class in nitrogen.dfun) module nitrogen nitrogen.angmom nitrogen.autodiff.forward nitrogen.basis nitrogen.basis.ops nitrogen.constants nitrogen.coordsys nitrogen.dfun nitrogen.ham nitrogen.linalg nitrogen.linalg.packed nitrogen.math nitrogen.pes nitrogen.pes.fit nitrogen.pes.lapath nitrogen.pes.rxnpath nitrogen.scf nitrogen.special nitrogen.tensor nitrogen.vpt nitrogen.vpt.cfourvib

Monomial (class in nitrogen.special) moveaxis_base() (nitrogen.autodiff.forward.adarray method) MovingEckartCoordSys (class in nitrogen.coordsys) MovingFrameCoordSys (class in nitrogen.coordsys) mpolyfit() (in module nitrogen.math) mpolyfit_grad() (in module nitrogen.math) mpolyval() (in module nitrogen.math) msqrth() (in module nitrogen.linalg) mu (nitrogen.coordsys.JacobiChain3N attribute) mul() (in module nitrogen.autodiff.forward) mvchain() (in module nitrogen.autodiff.forward) mvcompress() (in module nitrogen.autodiff.forward) mvexpand() (in module nitrogen.autodiff.forward) mvexpand_block() (in module nitrogen.autodiff.forward) mvleibniz() (in module nitrogen.autodiff.forward) mvrotate() (in module nitrogen.autodiff.forward) mvtranslate() (in module nitrogen.autodiff.forward)

N

n (nitrogen.basis.Real2DHOBasis attribute) (nitrogen.pes.fit.BondVectorR attribute) (nitrogen.pes.fit.InternuclearExp attribute) (nitrogen.pes.fit.InternuclearR attribute) (nitrogen.special.Real2DHO attribute) n2N() (in module nitrogen.autodiff.forward) (in module nitrogen.linalg.packed) name (nitrogen.coordsys.CoordSys attribute) natoms (nitrogen.coordsys.CoordSys attribute) (nitrogen.pes.CFOUR attribute) nb (nitrogen.basis.GriddedBasis attribute) Nb (nitrogen.basis.NDBasis attribute) Nbf_matrix() (in module nitrogen.angmom) nC (nitrogen.tensor.TensorToConfigurationOperator attribute) nck (nitrogen.autodiff.forward.adarray attribute) nck() (in module nitrogen.autodiff.forward) nckmulti() (in module nitrogen.autodiff.forward) ncktab() (in module nitrogen.autodiff.forward) nd (nitrogen.autodiff.forward.adarray attribute) (nitrogen.basis.GriddedBasis attribute) (nitrogen.basis.NDBasis attribute) NDBasis (class in nitrogen.basis) nderiv() (in module nitrogen.autodiff.forward) (in module nitrogen.dfun) ndim (nitrogen.tensor.Tensor attribute) ndize1() (in module nitrogen.autodiff.forward) ndnvar() (in module nitrogen.dfun) new_axis_order (nitrogen.coordsys.PermutedAxisCoordSys attribute) nf (nitrogen.dfun.DFun attribute) ng (nitrogen.basis.GriddedBasis attribute) NH (nitrogen.ham.DirProdDvrCartN attribute) (nitrogen.ham.DirProdDvrCartNQD attribute) ni (nitrogen.autodiff.forward.adarray attribute) nitrogen module nitrogen.angmom module nitrogen.autodiff.forward module nitrogen.basis module nitrogen.basis.ops module nitrogen.constants module

nitrogen.coordsys module nitrogen.dfun module nitrogen.ham module nitrogen.linalg module nitrogen.linalg.packed module nitrogen.math module nitrogen.pes module nitrogen.pes.fit module nitrogen.pes.lapath module nitrogen.pes.rxnpath module nitrogen.scf module nitrogen.special module nitrogen.tensor module nitrogen.vpt module nitrogen.vpt.cfourvib module nmax (nitrogen.special.ChebyshevT attribute) (nitrogen.special.ChebyshevU attribute) (nitrogen.special.LaguerreL attribute) (nitrogen.special.RadialHO attribute) NonLinear (class in nitrogen.ham) NonLinearTO (class in nitrogen.scf) Nq (nitrogen.basis.NDBasis attribute) nQ (nitrogen.coordsys.CoordSys attribute) NS (nitrogen.ham.DirProdDvrCartNQD attribute) num (nitrogen.basis.GenericDVR attribute) NV (nitrogen.ham.DirProdDvrCartNQD attribute) nX (nitrogen.coordsys.CoordSys attribute) nx (nitrogen.dfun.DFun attribute) ny2natoms() (in module nitrogen.pes.fit)

O

offset (nitrogen.pes.fit.InternuclearExp attribute) offsetPostiveLabels() (in module nitrogen.tensor) opD_grid() (in module nitrogen.basis.ops) opDD_grid() (in module nitrogen.basis.ops) opO() (in module nitrogen.basis.ops) opO_coeff() (in module nitrogen.basis.ops)

opt_bfgs() (in module nitrogen.pes) opt_newton() (in module nitrogen.pes) opt_path_bfgs() (in module nitrogen.pes.lapath) opTensorO() (in module nitrogen.basis.ops) optimize() (nitrogen.dfun.DFun method) order (nitrogen.dfun.PowerExpansionTerms attribute) out_order (nitrogen.dfun.PermutedDFun attribute)

P

p_matrix() (in module nitrogen.vpt) params (nitrogen.pes.CFOUR attribute) parseFormula() (in module nitrogen) path_fun (nitrogen.coordsys.PathTrans attribute) pathderivchain() (in module nitrogen.pes.rxnpath) PathTrans (class in nitrogen.coordsys) pathvib_nonstationary() (in module nitrogen.pes.rxnpath) period (nitrogen.dfun.FourierSeries attribute) PermutedAxisCoordSys (class in nitrogen.coordsys) PermutedDFun (class in nitrogen.dfun) podvr() (in module nitrogen)

Polar (class in nitrogen.coordsys) Polar2D (class in nitrogen.ham) PolyFactor (class in nitrogen.dfun) PolyPower (class in nitrogen.dfun) PowerExpansion (class in nitrogen.dfun) PowerExpansionTerms (class in nitrogen.dfun) powf() (in module nitrogen.autodiff.forward) powi() (in module nitrogen.autodiff.forward) prim_dvr (nitrogen.basis.Contracted attribute) productP() (in module nitrogen.pes.fit) proxyderiv() (in module nitrogen.pes.rxnpath)

Q

Q2g() (nitrogen.coordsys.CoordSys method) Q2GUV() (nitrogen.coordsys.CoordSys method) Q2t() (nitrogen.coordsys.CoordSys method) Q2X() (nitrogen.coordsys.CoordSys method) q_matrix() (in module nitrogen.vpt) qderiv_nonstationary() (in module nitrogen.pes.rxnpath) qderiv_stationary() (in module nitrogen.pes.rxnpath) qgrid (nitrogen.basis.NDBasis attribute)

Qp2Q() (nitrogen.coordsys.CoordTrans method) Qstr (nitrogen.coordsys.CoordSys attribute) QTransCoordSys (class in nitrogen.coordsys) quadD() (nitrogen.basis.NDBasis method) quadDH() (nitrogen.basis.NDBasis method) QUADRATURE2xyz() (in module nitrogen.vpt.cfourvib) QuadratureConfigurationOperator (class in nitrogen.tensor) QuadratureOperator (class in nitrogen.tensor) quadToFbr() (nitrogen.basis.NDBasis method)

R

R (nitrogen.coordsys.MovingFrameCoordSys attribute) (nitrogen.coordsys.RotatedCoordSys attribute) r0 (nitrogen.pes.fit.InternuclearExp attribute) RadialHO (class in nitrogen.special) RadialHOBasis (class in nitrogen.basis) read_cubic() (in module nitrogen.vpt.cfourvib) read_QUADRATURE() (in module nitrogen.vpt.cfourvib) Real2DHO (class in nitrogen.special) Real2DHOBasis (class in nitrogen.basis) RealOrthogonalProjector (class in nitrogen.linalg) RealSphericalH (class in nitrogen.special)

RealSphericalHBasis (class in nitrogen.basis) reduceOrder() (in module nitrogen.autodiff.forward) reduceOrderTwice() (in module nitrogen.autodiff.forward) reduceTrain() (in module nitrogen.tensor) replaceLabel() (in module nitrogen.tensor) reshape_base() (nitrogen.autodiff.forward.adarray method) rmax (nitrogen.basis.Real2DHOBasis attribute) RotatedCoordSys (class in nitrogen.coordsys) rovib_MP2() (in module nitrogen.scf) rovib_MP2_multi() (in module nitrogen.scf) Rpi_cs() (in module nitrogen.angmom) Rpi_wr() (in module nitrogen.angmom)

S

s2g() (nitrogen.coordsys.CoordSys static method) sameGrid() (in module nitrogen.basis) sample_QUADRATURE() (in module nitrogen.vpt.cfourvib) scfStability() (in module nitrogen.scf) select (nitrogen.dfun.ArrangedDFun attribute) SelectedProduct (class in nitrogen.dfun) shape (nitrogen.tensor.ConfigurationOperator attribute) (nitrogen.tensor.DirectProductOperator attribute) (nitrogen.tensor.Tensor attribute) (nitrogen.tensor.TensorOperator attribute) sigtau2Btau() (in module nitrogen.angmom) simple_corr() (in module nitrogen.linalg) simple_MP2() (in module nitrogen.scf) SimpleDVR (class in nitrogen.basis) SimpleProduct (class in nitrogen.dfun) Sin (class in nitrogen.special) sin() (in module nitrogen.autodiff.forward) SinCosBasis (class in nitrogen.basis) SinCosDFun (class in nitrogen.special) SingleAxisR3DFun (class in nitrogen.coordsys)

SingleIndexOperator (class in nitrogen.tensor) singleLeibniz() (in module nitrogen.pes.rxnpath) singlesConfigs() (in module nitrogen.scf) sinh() (in module nitrogen.autodiff.forward) Sn() (in module nitrogen.pes.fit) sorted_neg() (in module nitrogen.tensor) sorted_pos() (in module nitrogen.tensor) spech_fft() (in module nitrogen.math) Spherical (class in nitrogen.coordsys) spline_proxy_path() (in module nitrogen.pes.rxnpath) sqrt() (in module nitrogen.autodiff.forward) start (nitrogen.basis.SimpleDVR attribute) steps (nitrogen.dfun.FiniteDFun attribute) stop (nitrogen.basis.SimpleDVR attribute) StructuredBasis (class in nitrogen.basis) subtract() (in module nitrogen.autodiff.forward) supplementary (nitrogen.coordsys.ZMAT attribute) sym() (in module nitrogen.autodiff.forward) sym2invdet() (in module nitrogen.dfun) symfull() (in module nitrogen.linalg.packed) symfull_axis() (in module nitrogen.pes.rxnpath)

T

T (nitrogen.coordsys.LinearTrans attribute) t (nitrogen.coordsys.LinearTrans attribute) T (nitrogen.tensor.TensorToConfigurationOperator attribute) t2g() (nitrogen.coordsys.CoordSys static method) tanh() (in module nitrogen.autodiff.forward) Tensor (class in nitrogen.tensor) tensorContract() (in module nitrogen.tensor) tensorDirectProduct() (in module nitrogen.tensor) tensordot() (in module nitrogen.autodiff.forward) TensorNetwork (class in nitrogen.tensor) TensorOperator (class in nitrogen.tensor) tensorPermute() (in module nitrogen.tensor)

tensors (nitrogen.tensor.TensorNetwork attribute) TensorToConfigurationOperator (class in nitrogen.tensor) tensorTrace() (in module nitrogen.tensor) thermalSCF() (in module nitrogen.scf) toDirectProduct() (nitrogen.ham.AzimuthalLinearRT method) toSREV() (nitrogen.ham.AzimuthalLinearRT method) trAB_sp() (in module nitrogen.linalg.packed) train2subs_mask() (in module nitrogen.tensor) transpose_base() (nitrogen.autodiff.forward.adarray method) TriatomicRadialPolar (class in nitrogen.coordsys) trilfull() (in module nitrogen.linalg.packed) trimNBody() (in module nitrogen.pes.fit)

U

U_wr2cs() (in module nitrogen.angmom)

V

v (nitrogen.basis.Real2DHOBasis attribute) V (nitrogen.ham.DirProdDvrCartN attribute) v (nitrogen.special.Real2DHO attribute) (nitrogen.tensor.Tensor attribute) val() (nitrogen.dfun.DFun method) Valence3 (class in nitrogen.coordsys) Valence4 (class in nitrogen.coordsys) vectorRME() (nitrogen.ham.AzimuthalLinear static method) (nitrogen.ham.AzimuthalLinearRT static method) (nitrogen.ham.NonLinear static method)

vectorRME_cs() (in module nitrogen.angmom) view() (nitrogen.autodiff.forward.adarray method) Vij (nitrogen.ham.DirProdDvrCartNQD attribute) (nitrogen.pes.fit.BondVectorR attribute) vj() (nitrogen.dfun.DFun method) vjh() (nitrogen.dfun.DFun method) vmax (nitrogen.special.Real2DHO attribute) vshape (nitrogen.ham.DirProdDvrCartN attribute) (nitrogen.ham.DirProdDvrCartNQD attribute) vvar (nitrogen.ham.DirProdDvrCartN attribute) (nitrogen.ham.DirProdDvrCartNQD attribute)

W

W (nitrogen.basis.Contracted attribute) wfs() (nitrogen.basis.GenericDVR method) wgt (nitrogen.basis.NDBasis attribute) wgtfun (nitrogen.basis.GriddedBasis attribute) (nitrogen.basis.NDBasis attribute)

wigner3j() (in module nitrogen.angmom) wigner6j() (in module nitrogen.angmom) work_dir (nitrogen.pes.CFOUR attribute)

X

X0 (nitrogen.coordsys.EckartCoordSys attribute) (nitrogen.coordsys.MovingEckartCoordSys attribute) x0 (nitrogen.dfun.PowerExpansion attribute) (nitrogen.dfun.PowerExpansionTerms attribute) X2ABC() (in module nitrogen.angmom) X2adf() (in module nitrogen.dfun)

X2COM() (in module nitrogen.angmom) X2I() (in module nitrogen.angmom) X2PAS() (in module nitrogen.angmom) X2RRhoPhi() (nitrogen.coordsys.TriatomicRadialPolar static method) X2txt() (in module nitrogen) X2xyz() (in module nitrogen) Xstr (nitrogen.coordsys.CoordSys attribute)

Z

ZeroDFun (class in nitrogen.dfun) zerofun() (nitrogen.dfun.DFun class method) zlevel (nitrogen.autodiff.forward.adarray attribute) (nitrogen.dfun.DFun attribute)

zlevels (nitrogen.autodiff.forward.adarray attribute) ZMAT (class in nitrogen.coordsys) zmat (nitrogen.coordsys.ZMAT attribute)