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 — documentation:language_reference:functions:densitymatrix [2016/10/10 09:41] (current) 2016/10/09 22:05 Maurits W. Haverkort created 2016/10/09 22:05 Maurits W. Haverkort created Line 1: Line 1: + ====== DensityMatrix ====== + ### + //​DensityMatrix(psi,​ OrbitalTable)//​ 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 + * OrbitalTable : Vector (table) of unsigned integers. Orbitals start at 0. + + ===== Output ===== + + * rho : Matrix (Table of Tables) of reals of dimension #​OrbitalTable + + ===== Example ===== + + ### + description text + ### + + ==== Input ==== + ​ + dofile("​../​definitions.Quanty"​) + + print("​For the wave-function"​) + print(psi1) + print("​the density matrix is") + rho = DensityMatrix(psi1) + print(rho) + print("​the density matrix of orbital 1 and 4 is (counting starts at 0)") + rho = DensityMatrix(psi1,​{1,​4}) + print(rho) + ​ + + ==== Result ==== + ​ + For the wave-function + + WaveFunction:​ Wave Function + QComplex ​        ​= ​         0 (Real==0 or Complex==1) + N                =          2 (Number of basis functions used to discribe psi) + NFermionic modes =          6 (Number of fermions in the one particle basis) + NBosonic modes   ​= ​         0 (Number of bosons in the one particle basis) + + #      pre-factor ​        ​Determinant + ​1 ​  ​9.486832980505E-01 ​      ​100010 + ​2 ​  ​3.162277660168E-01 ​      ​110000 + + + the density matrix is + { { 1 , 0 , 0 , 0 , 0 , 0 } , + { 0 , 0.1 , 0 , 0 , 0.3 , 0 } , + { 0 , 0 , 0 , 0 , 0 , 0 } , + { 0 , 0 , 0 , 0 , 0 , 0 } , + { 0 , 0.3 , 0 , 0 , 0.9 , 0 } , + { 0 , 0 , 0 , 0 , 0 , 0 } } + the density matrix of orbital 1 and 4 is (counting starts at 0) + { { 0.1 , 0.3 } , + { 0.3 , 0.9 } } + ​ + + ===== Table of contents ===== + {{indexmenu>​.#​1}}