https://www.quanty.org/ 2026-04-21T11:13:40+00:00 https://www.quanty.org/ https://www.quanty.org/_media/wiki/dokuwiki.svg text/html 2025-11-20T02:29:52+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.quanty.org/documentation/language_reference/functions/atomicnumberoperators?rev=1763605792&do=diff AtomicNumberOperators (not yet released, pre-release version available as Simon.AtomicNumberOperators, use at own risk) AtomicNumberOperators(orbs, groupings) works analogously to CreateAtomicIndicesDict(), but instead of returning a dictionary of indices it returns a dictionary of operators counting the electrons in the corresponding states.functions index text/html 2025-11-20T02:29:58+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.quanty.org/documentation/language_reference/functions/bitmasktoindex?rev=1763605798&do=diff BitMaskToIndex BitMaskToString(string) takes a string and returns NF and an IndexList. NF is equal to the number of '0' and '1' characters in the string. IndexList is a table containing the positions of the '1's only counting '1's and '0's.See also IndexToBitMask Input functions index text/html 2025-11-20T02:29:57+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.quanty.org/documentation/language_reference/functions/blockbanddiagonalize?rev=1763605797&do=diff BlockBandDiagonalize The function BlockBandDiagonalize() can be used to reduce the number of basis (spin-)orbitals by making linear combinations of (spin-)orbitals, according to the tight-binding structure (hopping matrix elements) within the (spin-)orbitals. As a simple example to make the idea clear, consider the following 3-by-3 matrix:$$ M = \begin{pmatrix} 0 & 1 & 1 \\ 1 & 1 & 0 \\ 1 & 0 & 1 \end{pmatrix} $$$M$$$ U = \begin{pmatrix} 1 & 0 & 0 \\ 0 & \frac{1}{\sqrt{2}} & \frac{1}{\sqrt{2}}… text/html 2025-11-20T02:29:51+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.quanty.org/documentation/language_reference/functions/braket?rev=1763605791&do=diff Braket Braket(psi1, O, psi2) calculates the expectation value or matrix element $\left\langle \psi_1 \mid O \mid \psi_2 \right\rangle$. In Quanty Braket(psi1, O, psi2) is the same as psi1 * O * psi2. The difference is that the function Braket can be faster. Braket can work on lists of functions and then returns a matrix or vector with all possible expectation valuesfunctions index text/html 2025-11-20T02:29:57+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.quanty.org/documentation/language_reference/functions/braketdiagonal?rev=1763605797&do=diff BraketDiagonal BraketDiagonal(psi1List, O, psi2List) calculates the expectation value or matrix element $\left\langle \psi_1[i] \mid O \mid \psi_2[i] \right\rangle$ for all $i$. Whereby $I$ is the minimum of the length of the two tables. If #psi1List is not equal to #psi2List a warning is given. If psi1List or psi2List is a function instead of a list of functions the value returned is the same as one would get for functions index text/html 2025-11-20T02:29:56+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.quanty.org/documentation/language_reference/functions/calculateg?rev=1763605796&do=diff CalculateG Function CalculateG(HTB, Options) calculates single-particle Green's function from a given Tight-Binding Object HTB. Input HTB : Tight-binding object, which can be created using the function NewTightBinding()Options : A table of options. Possible options are:$\{\{A_0, a_1, a_2,\dots,a_n\},\{ B_1,B_2, \dots, B_n \}, $$\dots \}$$$G(\omega) = A_0 + \sum_{k} \frac{B_k}{\omega-a_k+i\gamma/2}$$$a_1,\dots,a_n$$A_0,B_1,\dots, B_n$$N_O \times N_O $$N_O$functions index text/html 2025-11-20T02:29:49+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.quanty.org/documentation/language_reference/functions/calculaterho?rev=1763605789&do=diff CalculateRho CalculateRho($H$) computes the density matrix for a given Tight Binding model. Input $H$ : Tight Binding ObjectPossible options are:“Nk” List of integers the format {N$_x$,N$_y$,N$_z$} giving the number of Crystal momentum states used to solve the model. If the reciprocal lattice is zero, then Nk is always set to {0,0,0}, independent of the option given (Standard value {40,40,40})$\mu$$\beta=k_BT$$\rho$$_x$$_y$$_z$$_{orbs}$$_{orbs}$functions index text/html 2025-11-20T02:29:52+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.quanty.org/documentation/language_reference/functions/chop?rev=1763605792&do=diff Chop Chop(a) replaces approximate real numbers in a that are close to zero by the exact integer 0. Chop(a, $\epsilon$) replaces numbers smaller in absolute magnitude than $\epsilon$ by 0. Chop uses a default tolerance of $\epsilon=2.3\cdot10^{-15}$ (or 10 times the double machine precision DBL_EPSILON if defined). Chop works on Real and Complex numbers as well as on operators, wavefunctions, Tight binding and response function objects. $\epsilon$functions index text/html 2025-11-20T02:29:50+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.quanty.org/documentation/language_reference/functions/clone?rev=1763605790&do=diff Clone Clone(a) creates a copy of the object a. The statement $a=b$ for objects creates two variables pointing to the same object. Changing the value of one object changes the value of the other. Input a : object of any type Output a' : object of same type as functions index text/html 2025-11-20T02:29:52+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.quanty.org/documentation/language_reference/functions/conjugate?rev=1763605792&do=diff Conjugate Conjugate(a) gives the complex conjugate of object a. Object a is not changed, but cloned before conjugation Input a : Object of any type Output a' : conjugate of a Example A small example is: Input dofile("../definitions.Quanty") Opp3 = Conjugate(Opp2) print(Opp2) print(Opp3) psi = psi1 + I * psi2 psi3 = Conjugate(psi) print(psi) print(psi3) functions index text/html 2025-11-20T02:30:00+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.quanty.org/documentation/language_reference/functions/conjugatetranspose?rev=1763605800&do=diff ConjugateTranspose ConjugateTranspose(a) gives the transposed complex conjugate of object a. Object a is not changed, but cloned before transposing and conjugation. Input a : Object of any type Output a' : Object of same type as a Example A small example is:functions index text/html 2025-11-20T02:29:57+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.quanty.org/documentation/language_reference/functions/copy?rev=1763605797&do=diff Copy See Clone(). Table of contents functions index text/html 2025-11-20T02:29:55+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.quanty.org/documentation/language_reference/functions/createatomicindicesdict?rev=1763605795&do=diff CreateAtomicIndicesDict CreateAtomicIndicesDict(orbs) takes a list of strings and tries to interpret each as an atomic orbital by checking the last characters. If these are either 's', 'p', 'd', 'f', 'g' or 'h' the string will be interpreted as a non-relativistic orbital with the corresponding functions index text/html 2025-11-20T02:29:58+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.quanty.org/documentation/language_reference/functions/createatomicindiceslist?rev=1763605798&do=diff CreateAtomicIndicesList CreateAtomicIndicesList(orbs) takes a list of strings and tries to interpret each as an atomic orbital by checking the last characters. If these are either 's', 'p', 'd', 'f', 'g' or 'h' the string will be interpreted as a non-relativistic orbital with the corresponding $\kappa$functions index text/html 2025-11-20T02:29:59+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.quanty.org/documentation/language_reference/functions/createclusterhamiltonian?rev=1763605799&do=diff CreateClusterHamiltonian The function CreateClusterHamiltonian(TB, cluster, ...) generates a Hamiltonian operator using the input tight-binding Object (TB) and the information regarding the cluster (cluster). The cluster can be an open cluster or a periodic one. functions index text/html 2025-11-20T02:29:58+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.quanty.org/documentation/language_reference/functions/createfluorescenceyield?rev=1763605798&do=diff CreateFluorescenceYield CreateFluorescenceYield($O_1$,$O_2$,$O_3$,$\psi$) calculates \begin{equation} \langle \psi | O_2^{\dagger} \frac{1}{(\omega - \mathrm{i} \Gamma/2 + E_0 - O_1^{\dagger})} O_3^{\dagger} O_3\frac{1}{(\omega + \mathrm{i} \Gamma/2 + E_0 - O_1)} O_2 | \psi \rangle, \end{equation} with $E_0 = \langle \psi | O_1 | \psi \rangle$. The spectrum is returned as a spectrum object. Please note that fluorescence yield is the expectation value of an Hermitian operator. The returned spect… text/html 2025-12-12T10:31:37+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.quanty.org/documentation/language_reference/functions/createresonantspectra?rev=1765535497&do=diff CreateResonantSpectra CreateResonantSpectra($O_1$,$O_2$,$O_3$,$O_4$,$\psi$) calculates \begin{equation} \langle \psi | O_3^{\dagger} \frac{1}{(\omega_1 - \mathrm{i} \Gamma_1/2 + E_0^{(1)} - O_1^{\dagger})} O_4^{\dagger} \frac{1}{(\omega_2 + \mathrm{i} \Gamma_2/2 + E_0^{(2)} - O_2)} O_4\frac{1}{(\omega_1 + \mathrm{i} \Gamma_1/2 + E_0^{(1)} - O_1)} O_3 | \psi \rangle, \end{equation} with $E_0^{(i)} = \langle \psi | O_i | \psi \rangle$. The spectrum is returned as a spectrum object. Input $O_1$ :… text/html 2025-11-20T02:29:53+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.quanty.org/documentation/language_reference/functions/createspectra?rev=1763605793&do=diff CreateSpectra CreateSpectra($O_1$,$O_2$,$\psi$) calculates \begin{equation} \langle \psi | O_2^{\dagger} \frac{1}{(\omega + \mathrm{i} \Gamma/2 + E_0 - O_1)} O_2 | \psi \rangle, \end{equation} with $E_0 = \langle \psi | O_1 | \psi \rangle$ and returns the result as a spectrum object and as a tri-diagonal matrix. $O_1$ and $O_2$ are allowed to be tables of operators or tables of wavefunctions. CreateSpectra can take a fourth element specifying options.$O_1$$O_2$$\psi$$E_0 = \langle \psi | O_1 | … text/html 2025-11-20T02:29:51+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.quanty.org/documentation/language_reference/functions/densitymatrix?rev=1763605791&do=diff DensityMatrix DensityMatrix(psi, OrbitalTable, options) creates the density matrix of psi $a^{\dagger}_{\tau}a^{\phantom{\dagger}}_{\tau'}$ for the orbitals included in orbitaltable. It returns a table. Input psi : Wavefunction or a list of wavefunctionsOrbitalTable : Vector (table) of unsigned integers. Orbitals start at 0. If the table is not given, all orbitals will be included.$\langle \psi_{n} | a^{\dagger}_{\tau}a^{\phantom{\dagger}}_{\tau'} | \psi_{n'} \rangle $$n = n'$functions index text/html 2025-11-20T02:29:54+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.quanty.org/documentation/language_reference/functions/determinantstring?rev=1763605794&do=diff DeterminantString DeterminantString(NF,Inds1) creates a string of length NF and sets all characters to '0', except for those indices included in Inds1 etc, which it sets to '1'. This automatizes the input of functions like NewWavefunction() or Eigensystem(). Input NF : The number of fermionic states (and hence the length of the resulting string).functions index text/html 2025-11-20T02:29:56+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.quanty.org/documentation/language_reference/functions/eigensystem?rev=1763605796&do=diff Eigensystem Eigensystem calculates the eigen-energies and eigen-vectors of an Operator or matrix. The function comes in several flavors. Eigensystem of matrices val, fun = Eigensystem(A) Input A : Square matrix (table of tables) of doubles Output val : Vector (Table of length #A) of doubles representing the eigen values$(H+1)^{\infty} \psi_0$$\psi_0$$S_z$$H$$S_z$$\approx 10\times k_B \times T$$1.49012*10^{-8}$$1.49012*10^{-6}$functions index text/html 2025-11-20T02:29:48+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.quanty.org/documentation/language_reference/functions/evolvetogroundstate?rev=1763605788&do=diff EvolveToGroundstate This function needs to be updated, its use is discouraged at the moment unless you know what you are doing. Use Eigensystem instead. Table of contents functions index text/html 2025-11-20T02:29:54+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.quanty.org/documentation/language_reference/functions/expand?rev=1763605794&do=diff Expand psiList = Expand(Psi) expands a state $\Psi$ written as a sum over single Slater determinant states $\psi_i$ into a list of single Slater determinant states $\psi_i$. psiList has $2^{N_F}$ elements.psiList = Expand(Psi,indexlist) expands only the indices included in index list. psiList has $2^{Len}$functions index text/html 2025-11-20T02:29:56+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.quanty.org/documentation/language_reference/functions/expandtobasis?rev=1763605796&do=diff ExpandToBasis psiList = ExpandToBasis(Psi) expands a state $\Psi$ written as a sum over single Slater determinant states $\psi_i$ into a list of single Slater determinant states $\psi_i$. psiList has Psi.N elements. Table of contents functions index text/html 2025-11-20T02:29:56+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.quanty.org/documentation/language_reference/functions/filereaddresdenfplo?rev=1763605796&do=diff FileReadDresdenFPLO The function FileReadDresdenFPLO(path_to_out) reads in the output file of an FPLO calculation. path_to_out should be the file name of a file containing the data FPLO writes to standard output when called whilst creating Wannier functions. This function only reads information necessary for creating a TB Hamiltonian (using the Wannier orbitals from FPLO wan output) and is used to later generate the functions index text/html 2025-11-20T02:29:51+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.quanty.org/documentation/language_reference/functions/filereadstuttgartctrl?rev=1763605791&do=diff FileReadStuttgartCTRL CTRL = FileReadStuttgartCTRL(FileName) Reads the CTRL file from the Stuttgart NMTO DFT package into memory. See TightBindingDefFromStuttgartCTRLHAMR on how to create a tight binding Hamiltonian from the Stuttgart NMTO DFT package. Table of contents functions index text/html 2025-11-20T02:30:00+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.quanty.org/documentation/language_reference/functions/filereadstuttgarthamr?rev=1763605800&do=diff FileReadStuttgartHAMR HAMR = FileReadStuttgartHAMR(FileName) reads the file HAMR from the Stuttgart NMTO package into memory. See TightBindingDefFromStuttgartCTRLHAMR on how to create a tight binding Hamiltonian from the Stuttgart NMTO DFT package. Table of contents functions index text/html 2025-11-20T02:30:00+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.quanty.org/documentation/language_reference/functions/findallatomsinsidesphere?rev=1763605800&do=diff FindAllAtomsInsideSphere This function creates a cluster out of all the atoms that are in a sphere of radius R around the central atom in a crystal lattice. Syntax: FindAllAtomsInsideSphere(Crystal basis, Lattice parameters, position of central atom, R)functions index text/html 2025-11-20T02:30:00+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.quanty.org/documentation/language_reference/functions/getmultipolebesselintegral?rev=1763605800&do=diff GetMultipoleBesselIntegral GetMultipoleBesselIntegral(q,k,f1,f2,n) calculates $\int f_1(r)j_k(qr)f_2(r)\mathrm{d}r$, where $j_k(qr)$ is a spherical Bessel function. The functions f1 and f2 are interpolating functions and the domain of the integral is the domain of interpolating function f1. It uses Gaussian quadrature of order n for each interval between the knots of the interpolating function f1.functions index text/html 2025-11-20T02:29:48+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.quanty.org/documentation/language_reference/functions/getmultipoleintegral?rev=1763605788&do=diff GetMultipoleIntegral GetMultipoleIntegral(k,f1,f2,N) calculates the k-th multipole moment $\int f_1(r)r^kf_2(r)\mathrm{d}r$ The Integral is calculated over the full domain of the interpolation function f1, where a Gaussian quadrature rule with N points between each two knots of the interpolated function is used.$\leq$functions index text/html 2025-11-20T02:29:50+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.quanty.org/documentation/language_reference/functions/getslaterintegrals?rev=1763605790&do=diff GetSlaterIntegrals GetSlaterIntegrals(OrbitalNames,RadialWavefunctions1,RadialWavefunctions2) calculates all Slater integrals for the given orbitals. Input OrbitalNames : table of stringsRadialWavefunctions1 : table of InterpolatingFunction objects which belong to the orbitals determined by OrbitalNamesfunctions index text/html 2025-11-20T02:29:53+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.quanty.org/documentation/language_reference/functions/hybridizationfunctionfromfplo?rev=1763605793&do=diff HybridizationFunctionFromFPLO The function HybridizationFunctionFromFPLO(FPLOout) generates a response function object using the output of the FPLO calculation. See also ReadFPLO and response function object.FPLO currently only supports the calculation of the diagonal elements of a density of states. As such we can not access the full hybridisation function using FPLO. For high symmetry systems (cubic with $s$$p$$d$functions index text/html 2025-11-20T02:29:51+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.quanty.org/documentation/language_reference/functions/indextobitmask?rev=1763605791&do=diff IndexToBitMask IndexToBitMask(NF, IndexList) generates a BitMask represented by a string with NF characters and those at position in IndexList equal to '1'. Input NF : IntegerIndexList : Table of integers in the range [0,...,NF-1] Output a string of 0's and 1's of length NF with all characters at the position in IndexList equal to '1' and the others to '0'.functions index text/html 2025-11-20T02:29:49+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.quanty.org/documentation/language_reference/functions/inverse?rev=1763605789&do=diff Inverse See Matrix.Inverse() Table of contents functions index text/html 2025-11-20T02:29:48+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.quanty.org/documentation/language_reference/functions/io.get?rev=1763605788&do=diff io.Get io.get(filename,variablename) retrieves variable variablename from file filename Input filename : Stringvariablename : String Output The function gives no output, but a variable with name “variablename” is accessible afterwards. Table of contents functions index text/html 2025-11-20T02:29:51+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.quanty.org/documentation/language_reference/functions/io.put?rev=1763605791&do=diff io.put io.put(filename,variablename) saves variable variablename to file filename. Variables saved in this way can be retrieved with the command io.get. Table of contents functions index text/html 2025-11-20T02:29:53+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.quanty.org/documentation/language_reference/functions/meanfieldgroundstate?rev=1763605793&do=diff MeanFieldGroundstate MeanFieldGroundState($O$, $\rho$, $T$) calculates the ground-state of operator $O$ within mean-field theory, starting from density matrix $\rho$ at temperature $T$. $rho$ stores the expectation values of $a^{\dagger}_{\tau}a^{\phantom{\dagger}}_{\tau'}$, a table of dimensions $NFermion$ by $NFermion$. The operator is expected to consist of:$O^{(0)}$$O^{(1)}$$\sum_{\tau,\tau'} \alpha_{\tau,\tau'} a^{\dagger}_{\tau}a^{\phantom{\dagger}}_{\tau'}$$O^{(2)}$$\sum_{\tau,\tau',\tau'… text/html 2025-11-20T02:29:49+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.quanty.org/documentation/language_reference/functions/meanfieldoperator?rev=1763605789&do=diff MeanFieldOperator MeanFieldOperator($O$, $\rho$) creates the mean-field version of operator $O$ with the corresponding density matrix $\rho$. $rho$ stores the expectation values of $a^{\dagger}_{\tau}a^{\phantom{\dagger}}_{\tau'}$, a table of dimensions $NFermion$ by $NFermion$. Any two particle parts of the operator will be replaced in mean-field, using the Hartree-Fock approximation by:\begin{eqnarray} a^{\dagger}_{i}a^{\dagger}_{j}a^{\phantom{\dagger}}_{k}a^{\phantom{\dagger}}_{l} &\to&\\ \no… text/html 2025-11-20T02:29:53+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.quanty.org/documentation/language_reference/functions/newoperator?rev=1763605793&do=diff NewOperator NewOperator(name, ...) creates one of the standard operators as described in the section on standard operators.NewOperator(Nf, Nb, CreationTable) can be used to create any operator of the form: \begin{eqnarray} \nonumber O = && \alpha^{(0,0)} 1 \\ \nonumber + \sum_i && \alpha^{(1,0)}_i a^{\dagger}_i + \alpha^{(0,1)}_i a_i \\ \nonumber + \sum_{i,j} && \alpha^{(2,0)}_{i,j} a^{\dagger}_ia^{\dagger}_j + \alpha^{(1,1)}_{i,j} a^{\dagger}_ia_j + \alpha^{(0,2)}_{i,j} a_ia_j \\ … text/html 2025-11-20T02:29:58+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.quanty.org/documentation/language_reference/functions/newtightbinding?rev=1763605798&do=diff NewTightBinding NewTightBinding() initiates a Tight Binding object with the following standard properties: Name: “” (empty string)Cell: {a,b,c} with a, b, c as zero vectors.Atoms: {}Units: {“2Pi”, “Angstrom”, “Absolute”} Hopping: {}The Name is a string one can choose for printing$R$$G$$R \cdot G = 2 \pi$$R \cdot G = 1$functions index text/html 2025-11-20T02:29:55+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.quanty.org/documentation/language_reference/functions/newwavefunction?rev=1763605795&do=diff NewWavefunction NewWavefunction(Nf, Nb, DeterminantTable) creates a wave-function with Nf fermions and Nb bosons as a sum over determinants given by the determinant table. Determinant Table is of the form of a string of 1's and 0's followed by a prefactor, for example: functions index text/html 2025-11-20T02:29:53+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.quanty.org/documentation/language_reference/functions/operatorsetonsiteenergy?rev=1763605793&do=diff OperatorSetOnsiteEnergy (available with next release) OperatorSetOnsiteEnergy($O$, $t$, {$i_1,...,i_n$}) takes an Operator $O$, an optional real value $t$ for the trace average and an optional list {$i_1,...,i_n$} of included orbitals, and sets the trace of these orbitals to $t$ divided by the number of orbitals. It furthermore sets any scalar offset of the operator to 0. If no list of indices is given the function includes all orbitals up to the number of fermionic states, and if no value $t$\b… text/html 2025-11-20T02:29:49+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.quanty.org/documentation/language_reference/functions/operatorsettrace?rev=1763605789&do=diff OperatorSetTrace Deprecated, with next release use OperatorSetOnsiteEnergy(), which has the same behaviour. Table of contents functions index text/html 2025-11-20T02:29:54+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.quanty.org/documentation/language_reference/functions/operatortomatrix?rev=1763605794&do=diff OperatorToMatrix M = OperatorToMatrix(H, ...), takes operator $H$ and returns a matrix representation of this operator $M$. Possible options areM = OperatorToMatrix(H)M = OperatorToMatrix(H,rho)M = OperatorToMatrix(H,psi)M = OperatorToMatrix(H,{psi_1,...,psi_n})$H$$M$$H.NF$$M$$H$$M$$H.NF$$H.NF$$psi.NF$$psi$$M$$psi$$M$$psi.N$$M$$. In this case the dimension of $$ is $$ with $functions index text/html 2025-11-20T02:29:57+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.quanty.org/documentation/language_reference/functions/orbitalrotationmatrix?rev=1763605797&do=diff OrbitalRotationMatrix OrbitalRotationMatrix(oldOrbitals, newOrbitals) takes two lists of strings which it tries to interpret as atomic orbitals (compare CreateAtomicIndicesDict()). It then returns the matrix that rotates from the first basis set to the second one, taking permutations as well as changes from relativistic to non-relativistic orbitals into account (assuming spherical harmonics for non-relativistic orbitals).functions index text/html 2025-11-20T02:29:54+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.quanty.org/documentation/language_reference/functions/orbtomultiplicity?rev=1763605794&do=diff OrbToMultiplicity OrbToMultiplicity(orb) tries to interpret the string orb as an atomic orbital and returns the multiplicity of the state (spin included). Input orb : String that can be interpreted as an atomic orbital (i.e. orb ends on “s”, “pfunctions index text/html 2025-11-20T02:29:57+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.quanty.org/documentation/language_reference/functions/orthonormalize?rev=1763605797&do=diff Orthonormalize Orthonormalizes vecors and wave-functions Input First argument should be a table of complex vectors or wave-functionssecond optional argument can be a lsit of options.possible options are: (first option is standard)- “Method”: string value: functions index text/html 2025-11-20T02:29:54+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.quanty.org/documentation/language_reference/functions/partialmeanfieldoperator?rev=1763605794&do=diff PartialMeanFieldOperator PartialMeanFieldOperator(op,rho,indices) returns a copy of op where any 2-particle terms acting on indices are replaced by Hartree-Fock mean-field theory, using the density rho (compare MeanFieldOperator()). If the option AddDFTSelfInteraction is set to true the electron-self interaction is added on top to simulate the behaviour encountered in DFT.functions index text/html 2025-11-20T02:29:49+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.quanty.org/documentation/language_reference/functions/partialoperator?rev=1763605789&do=diff PartialOperator PartialOperator(op,indices,mode) takes an operator and a list of indices and depending on mode removes or keeps specific terms.Mode “include” keeps all terms whereby at least one of the creation or annihilation operators acts on the orbitals included in the list functions index text/html 2025-11-20T02:29:50+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.quanty.org/documentation/language_reference/functions/potentialexpandedonclm?rev=1763605790&do=diff PotentialExpandedOnClm Given the onsite energies of the orbitals of all possible irreducible representations a potential expanded on renormalised Spherical Harmonics is created. Within crystal field or ligand field theory it is common practice to expand a potential on Spherical Harmonics. A potential expanded as such can be used to create a crystal field operator with the function NewOperator($\{\{k_1,m_1,A_{k_1,m_1}\},\{k_2,m_2,A_{k_2,m_2}\},...\}$$\big\langle \varphi_{\tau_1}(\vec{r}) \big| V(… text/html 2025-11-20T02:29:50+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.quanty.org/documentation/language_reference/functions/printexpectationvalues?rev=1763605790&do=diff PrintExpectationValues PrintExpectationValues(psiList, Hamiltonian, opList, options) (old order) or PrintExpectationValues(psiList, opList, Hamiltonian, extraLists, options) (new order) takes a table of wavefunctions, a table of operators, a Hamiltonian operator, extraLists, and a list of options, and prints out expectation values. Note that restrictions placed on the operators in opList are not currently respected. The Hamiltonian is treated separately here because it is possible to sort the ou… text/html 2025-11-20T02:29:55+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.quanty.org/documentation/language_reference/functions/readfplo?rev=1763605795&do=diff ReadFPLO The function ReadFPLO(path_to_dft_dir) reads several output files from a DFT calculation done with FPLO. It returns a DresdenFPLO user data type that can be used to generate response functions or tight binding Hamiltonians. The files processed by functions index text/html 2025-11-20T02:29:50+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.quanty.org/documentation/language_reference/functions/readfplobasisfunctions?rev=1763605790&do=diff ReadFPLOBasisFunctions ReadFPLOBasisFunctions(orbitals,file1,file2) reads the files specified by file1 and file2 that contain the wavefunctions obtained from the FPLO DFT calculation and returns interpolating functions corresponding to the names given by orbitals.functions index text/html 2025-11-20T02:29:49+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.quanty.org/documentation/language_reference/functions/rotate?rev=1763605789&do=diff Rotate Rotate($M$, $R$), Rotate($\psi$, $R$), Rotate($O$, $R$) or Rotate($TB$, $R$) rotates the basis of a quadratic matrix, a wave-function, an operator, or a tight-binding object (passive transformation). For a matrix it thus returns $R^\ast \cdot M \cdot R^T$, where $R^\ast$ denotes the complex conjugate and $R^T$$R$$R$$N_1\times N_2$$N_2$$M$$N_{Fermion}+N_{Boson}$$\psi$$O$$TB$$R$$R^\ast \cdot R^T = 1$$M$$\psi$$O$$TB$$R$$M^\prime$$\psi^\prime$$O^\prime$$TB^\prime$functions index text/html 2025-11-20T02:29:58+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.quanty.org/documentation/language_reference/functions/start?rev=1763605798&do=diff Functions This section of the documentation lists all global functions and gives a short explanation of what they do. Note that functions that act on a specific structure or object are listed under the section Objects Defined functions functions index text/html 2025-11-20T02:29:59+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.quanty.org/documentation/language_reference/functions/statistics?rev=1763605799&do=diff Statistics Statistics(psi,base,nstep) returns a histogram listing the prefactors in psi. Input psi : Wavefunctionbase : doublenstep : Integer Output Example a small example Input dofile("../definitions.Quanty") print(psi1) base=2.0 nstep=10 hist = Statistics(psi1,base,nstep) for i=1,nstep do io.write(string.format("%7.4f to %7.4f | %7.4f \n",base^-(i-1),base^-(i),hist[i])) end functions index text/html 2025-11-20T02:29:55+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.quanty.org/documentation/language_reference/functions/tightbindingdeffromdresdenfplo?rev=1763605795&do=diff TightBindingDefFromDresdenFPLO The function TightBindingDefFromDresdenFPLO(FPLOout) generates a tight-binding object using the output of the FPLO calculation. See also FileReadDresdenFPLO and tight binding object. Input FPLO output, previously read in using the function FileReadDresdenFPLO(path_to_out)functions index text/html 2025-11-20T02:29:54+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.quanty.org/documentation/language_reference/functions/tightbindingdeffromstuttgartctrlhamr?rev=1763605794&do=diff TightBindingDefFromStuttgartCTRLHAMR TB = TightBindingDefFromStuttgartCTRLHAMR(CTRL,HAMR) creates a tight binding Hamiltonian from a DFT calculation done using the Stuttgart NMTO code. CTRL and HAMR are read from file with the functions FileReadStuttgartCTRL and FileReadStuttgartHAMR Table of contents functions index text/html 2025-11-20T02:29:52+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.quanty.org/documentation/language_reference/functions/timeend?rev=1763605792&do=diff TimeEnd TimeEnd(a) stops the timing for section a, whereby a should be a string. TimeEnd(a) should be precluded by TimeStart(a). For an example see the subsection TimeStart() Input a : string Output none Table of contents functions index text/html 2025-11-20T02:29:53+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.quanty.org/documentation/language_reference/functions/timeprint?rev=1763605793&do=diff TimePrint TimePrint() prints an overview of all timings in the code. For an example see the subsection TimeStart() Input none Output prints to standard output Table of contents functions index text/html 2025-11-20T02:29:49+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.quanty.org/documentation/language_reference/functions/timestart?rev=1763605789&do=diff TimeStart In order to determine the total time spent in parts of the code one can use timing. The function TimeStart(a) starts the clock for the section that follows. The variable a should be a string that acts as label for the part of the code you want to time.functions index text/html 2025-11-20T02:29:59+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.quanty.org/documentation/language_reference/functions/transpose?rev=1763605799&do=diff Transpose Transpose(a) gives the transposed of object a. Object a is not changed, but cloned before transposing. Input a : Object of any type Output a' : same type as a Example A small example is: Input dofile("../definitions.Quanty") Opp3 = Transpose(Opp2) print(Opp2) print(Opp3) functions index text/html 2025-11-20T02:30:00+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.quanty.org/documentation/language_reference/functions/verbosity?rev=1763605800&do=diff Verbosity Verbosity(a) sets the verbosity (the amount of information they print) of several functions. The input parameter a has to be a positive integer. In order to minimize the output set a=0 i.e. Verbosity(0). The verbosity of different functions uses bitwise comparison, allowing you to silence different functions differently. Maximal output is created with the call functions index text/html 2025-11-20T02:29:59+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.quanty.org/documentation/language_reference/functions/ytojjzmatrix?rev=1763605799&do=diff YtojjzMatrix YtojjzMatrix(l) takes as input the angular momentum $l$ and returns a rotation matrix between the $l_z,s_z$ and $j,j_z$ basis. The dimension of the matrix returned is $2*(2*l+1)$. The format of the matrix can be found in the documentation of the different one particle basis states. Table of contents functions index text/html 2025-11-20T02:29:59+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.quanty.org/documentation/language_reference/functions/ytokmatrix?rev=1763605799&do=diff YtoKMatrix YtoKMatrix($orb$) takes the angular momentum $l$ or the name of a non-relativistic atomic orbital and returns the corresponding matrix to rotate from a basis of spherical harmonics to cubic harmonics. It is also possible to give a list of $l$ numbers or orbital names, in which case the output is a block diagonal matrix with the rotation matrices as entries.$orb$$R$functions index text/html 2025-11-20T02:29:52+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.quanty.org/documentation/language_reference/functions/ytozmatrix?rev=1763605792&do=diff YtoZMatrix YtoZMatrix($orb$) takes the angular momentum $l$ or the name of a non-relativistic atomic orbital and returns the corresponding matrix to rotate from a basis of spherical harmonics to tesseral harmonics. It is also possible to give a list of $l$ numbers or orbital names, in which case the output is a block diagonal matrix with the rotation matrices as entries.$orb$$R$functions index