====== 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 //[[documentation:language_reference:functions:NewWavefunction|NewWavefunction()]]// or //[[documentation:language_reference:functions:Eigensystem|Eigensystem()]]//. ### ===== Input ===== * //NF// : The number of fermionic states (and hence the length of the resulting string). * //Inds1//,... : One (release version) or several (upcoming versions) lists of indices. ===== Output ===== * //Det// : A string that can be used as determinant input for wavefunctions, restrictions, or the like. ===== Example ===== ### A small example: ### ==== Input ==== orbitals = {"H_1s","Fe_2s","Fe_2p","Fe_3s","Fe_3d"} groupings = { {"H_states", {"H_1s"} }, {"Fe_states", {"Fe_2s","Fe_2p","Fe_3s","Fe_3d"}} } Ind, NF = CreateAtomicIndicesDict(orbitals,groupings) print("\nDeterminantString({0,1,2,3},NF):" ) print(DeterminantString(NF, {0,1,2,3}) ) print("\nDeterminantString(NF, Ind[\"Fe_2p\"]):") print(DeterminantString(NF, Ind["Fe_2p"]) ) print("\nDeterminantString(NF, Ind[\"H_states\"]):") print(DeterminantString(NF, Ind["H_states"]) ) print("\nDeterminantString(NF, Ind[\"Fe_states\"]):") print(DeterminantString(NF, Ind["Fe_states"]) ) --Upcoming Version: print("\nDeterminantString(NF, Ind[\"H_1s\"], Ind[\"Fe_2p\"], Ind[\"Fe_3d\"]):" ) print(DeterminantString(NF, Ind["H_1s"], Ind["Fe_2p"], Ind["Fe_3d"]) ) psi = NewWavefunction(NF,0,{{DeterminantString(NF, Ind["Fe_3d"]) , 1}}) print(psi) ==== Result ==== DeterminantString({0,1,2,3},NF): 1111000000000000000000 DeterminantString(NF, Ind["Fe_2p"]): 0000111111000000000000 DeterminantString(NF, Ind["H_states"]): 1100000000000000000000 DeterminantString(NF, Ind["Fe_states"]): 0011111111111111111111 DeterminantString(NF, Ind["H_1s"], Ind["Fe_2p"], Ind["Fe_3d"]): 1100111111001111111111 WaveFunction: Wave Function QComplex = 0 (Real==0 or Complex==1) N = 1 (Number of basis functions used to discribe psi) NFermionic modes = 22 (Number of fermions in the one particle basis) NBosonic modes = 0 (Number of bosons in the one particle basis) # pre-factor Determinant 1 1.000000000000E+00 0000000000001111111111 ===== Table of contents ===== {{indexmenu>.#1}}