https://www.quanty.org/ 2026-04-30T14:27:50+00:00 https://www.quanty.org/ https://www.quanty.org/_media/wiki/dokuwiki.svg text/html 2025-11-20T02:30:31+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.quanty.org/forum/data/2019/coulomb_operator?rev=1763605831&do=diff Coulomb Operator asked by Riccardo Piombo (2019/11/15 17:41) Dear all, when I define Coulombs operators for a d shell OppF0 = NewOperator("U", NF, IndexUp, IndexDn, {1,0,0}) OppF2 = NewOperator("U", NF, IndexUp, IndexDn, {0,1,0}) OppF4 = NewOperator("U", NF, IndexUp, IndexDn, {0,0,1}) text/html 2025-11-20T02:30:31+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.quanty.org/forum/data/2019/density_matrix_plots?rev=1763605831&do=diff Density matrix plots asked by Hebatalla Elnaggar (2019/01/31 20:45) Hi Maurits, I am trying to plot the GS density matrix for a d5 HS cubic system however I think something goes wrong. Here I compare four calculations (the problem occurs in the fourth case ): 1- Jex parallel to the X axis with no spin-orbit coupling. The first 3 ground-states are: text/html 2025-11-20T02:30:30+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.quanty.org/forum/data/2019/editor_for_quanty?rev=1763605830&do=diff Editor for Quanty asked by Riccardo Piombo (2019/10/06 16:52) Hi, I'm starting to use Quanty these days. Can you recommend a good editor on which to write my .quanty scripts? Emacs writes the entire script in gray and it is difficult to visually distinguish parts of the code when it becomes very long. text/html 2025-11-20T02:30:30+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.quanty.org/forum/data/2019/installation_prob?rev=1763605830&do=diff Installation prob asked by chandrasekhar (2019/02/25 09:11) I am trying to install the Quanty program in my windows systems but installation was not going. Can you please tell me how to install it text/html 2025-11-20T02:30:30+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.quanty.org/forum/data/2019/metal_3d_to_ligand_hybridization_in_td?rev=1763605830&do=diff Metal 3d to ligand hybridization in Td asked by Guillaume Radtke (2019/05/21 10:22) Dear Quanty Developers, I would like to include metal/ligand hybridization in the calculation of a TM L23 edge in Td symmetry and I wonder how to include it in Quanty. More specifically, my problem lies in the fact the (12) 2p ligand orbitals decompose according to a1 + t1 + e + 2*t2 in Td. What would be the text/html 2025-11-20T02:30:29+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.quanty.org/forum/data/2019/overcoming_the_limited_logic_of_the_restrictions_option?rev=1763605829&do=diff Overcoming the logic of the restrictions option asked by Marius Retegan (2019/12/15 14:26) I am trying to overcome the AND-only logic implemented in the restrictions option by tuning the basis set used to express the wavefunctions. The script below, which is a modified version of the ground state ligand-field calculation, uses first the standard way to get the determinants needed to express the wavefunctions, while in the second part I get the wavefunctions in a two-step fashion. This is the o… text/html 2025-11-20T02:30:30+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.quanty.org/forum/data/2019/oxygen_k-edge_simulation?rev=1763605830&do=diff Oxygen K-edge simulation asked by Diego Carranza-Celis (2019/04/30 05:29) Dear developers, is it possible to simulate the k-edge for oxygen in a ABO3 perovskyte? In that case, which should be the crystal field symmetry to be used. Thanks in advance text/html 2025-11-20T02:30:30+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.quanty.org/forum/data/2019/pp_hybridization?rev=1763605830&do=diff pp hybridization asked by Riccardo Piombo (2019/12/03 12:37) Dear all, I would like to simulate the energy diagram of a system formed by a Cu ion with 10 3d states surrounded by 4 planar Oxygens that hybridizing their 2p states give birth to a band of 5 Ligand-P states with the same symmetry of the 3d levels. It is clear to me how to insert the hybridization between d and P the states but how about the pp hybridization? text/html 2025-11-20T02:30:31+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.quanty.org/forum/data/2019/relating_trigonal_crystal_field_parameters_d_sigma_and_d_tau_to_real_space_distortion?rev=1763605831&do=diff Relating trigonal crystal field parameters ($D_\sigma$ and $D_\tau$) to real space distortion asked by Hebatalla Elnaggar (2019/06/19 12:12) Dear all, I have simulated L-edge XAS data using trigonal distortion and was able to reproduce my spectra for a certain set of $D_q$$D_\sigma$$D_\tau$ text/html 2025-11-20T02:30:31+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.quanty.org/forum/data/2019/using_wannier90_hamiltonian_for_cf_or_lf?rev=1763605831&do=diff Using Wannier90 Hamiltonian for CF or LF asked by Christoph Wolf (2019/12/07 07:53) Dear all, I was wondering if there is a way to read a wannier90 Hamiltonian (hr.dat) and use it for the definition of the CF (and possibly ligand field by including the hoppings) - for example a transition metal 3d shell and oxygens?