https://www.quanty.org/ 2026-04-29T09:19:15+00:00 https://www.quanty.org/ https://www.quanty.org/_media/wiki/dokuwiki.svg text/html 2025-11-20T02:30:32+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.quanty.org/forum/data/2021/best_method_for_non-resonant_xes?rev=1763605832&do=diff Best method for non-resonant XES asked by Charles Cardot (2021/04/02 22:28) I have been following through the examples on the website and I was wondering what is the recommended method for getting the non-resonant XES. Is there already an operator for it similar to CreateSpectra or CreateResonantSpectra? text/html 2025-11-20T02:30:33+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.quanty.org/forum/data/2021/best_method_for_radial_wave_functions?rev=1763605833&do=diff Best Method for Radial Wave Functions asked by Charles Cardot (2021/04/19 22:22) I'm looking to use Quanty to study some systems which are not included in the back of Dr. Haverkort's thesis. I understand from the documentation how I can calculate the Slater integrals directly from the radial wave functions, and it seems straightforward to implement that in my existing Quanty scripts. However, I'm not certain about the best route to follow for extracting these radial wave functions. I know that… text/html 2025-11-20T02:30:34+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.quanty.org/forum/data/2021/i_am_having_some_problems_with_getting_graphs?rev=1763605834&do=diff I am having some problems with getting graphs asked by Chamini Shammi Pathiraja (2021/04/18 21:43) I have installed quaty and gnuplot successfully. But when I am running the quanty files (eg:XAS) it doesn't give me the plots. This is the message I get : Execute the gnuplot to produce plots and convert the output into a pdf-file line 0: Cannot load input from ';' text/html 2025-11-20T02:30:32+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.quanty.org/forum/data/2021/l_edge_xas_including_rare_earth_5d_orbital_with_elliptic_dos?rev=1763605832&do=diff L edge XAS including rare earth 5d orbital with elliptic DOS asked by Ruiwen Xie (2021/12/05 22:16) Dear Quanty Developer, For the L-edge XAS of CeFe2, if the Hamiltonian is defined as $$ \begin{eqnarray} H=\sum_{\nu}(\epsilon_{f,\nu}-g_j \mu_B j_z h)f^{\dagger}_{\nu}f_{\nu} + \sum_{\mu}\epsilon_{p,\mu}p^{\dagger}_{\mu}p_{\mu} + \sum_{k,\xi}\epsilon_{k,\xi}d^{\dagger}_{k,\xi}d_{k,\xi} + \sum_{\nu}\epsilon_{a,\nu}a^{\dagger}_{\nu}a_{\nu} + \sum_{\nu}(Va^{\dagger}_{\nu}f_{\nu} + V^{*}f^{\dagger… text/html 2025-11-20T02:30:33+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.quanty.org/forum/data/2021/mathematica_packages_expried?rev=1763605833&do=diff Mathematica Packages expried? asked by Andrea Amorese (2021/04/06 11:48) Hi, Since this morning (06/04/2021) Mathematica won't load the Quanty packages. I get the following message: Could not load the Quanty : Plot Tools Package - version 2017.4.26 as it is outdated. Please visit Maurits W. Haverkort's webpage at text/html 2025-11-20T02:30:34+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.quanty.org/forum/data/2021/merging_2_xas_peaks_using_crispy?rev=1763605834&do=diff Merging 2 XAS peaks using Crispy asked by Eeshan (2021/02/09 18:44) I am currently learning how to theoretically simulate the XAS patterns of CeMIn5 type fermions using XAS,I need to merge the current XAS pattern obtained with another result in order to obtain a curve that is closest to experimental calculations in a publication.I am currently working using crispy ,is there any way this is possible using crispy or will i have to use another software? text/html 2025-11-20T02:30:32+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.quanty.org/forum/data/2021/nio_crystal_field_groundstate_example?rev=1763605832&do=diff NiO Crystal Field Groundstate example asked by Charles Cardot (2021/04/14 19:20) Perhaps I am misunderstanding the goal of the NiO Crystal Field Groundstate example, but in the comments it states “-- tenDq in NiO is 1.1 eV as can be seen in optics or using IXS to measure d-d excitations text/html 2025-11-20T02:30:32+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.quanty.org/forum/data/2021/number_of_states?rev=1763605832&do=diff Number of states asked by BODRY TEGOMO CHIOGO (2021/01/20 20:34) Dear Quanty developers, I am working in the simulation of 3d XPS of cerium compounds with the full-multiplet configuration interaction approach. first of all, I started to calculate the ground state but I don't understand the number of states that Quanty gives in output when I take into account the spin orbit interaction. Indeed, wihtout spin orbit I got 6 states $f^1_{5/2}$$f^1_{7/2}$$f^0$$f^1_{5/2}$$f^1_{7/2}$ text/html 2025-11-20T02:30:33+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.quanty.org/forum/data/2021/parameters_of_findallatomsinsidesphere?rev=1763605833&do=diff Parameters of FindAllAtomsInsideSphere() asked by Matthias Able (2021/05/21 11:23) Dear Developers, I'm trying to build a clustur with this method as in the NiO workshop: NewCluster = FindAllAtomsInsideSphere(TB.Atoms,TB.Cell,{0,0,0},4) What Koordinatesystem is used and what units should I use here? The documentation was a bit rare. text/html 2025-11-20T02:30:32+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.quanty.org/forum/data/2021/partial_excitation_nio_example_ii_-_selecting_transition_based_on_spin?rev=1763605832&do=diff Partial Excitation NiO Example II - selecting transition based on spin asked by Marius Retegan (2021/04/08 00:11) Would it be possible to use the partial excitations to select only transitions from spin up/down orbitals? text/html 2025-11-20T02:30:34+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.quanty.org/forum/data/2021/partial_excitation_nio_example?rev=1763605834&do=diff Partial Excitation NiO Example asked by Myron Huzan (2021/02/14 16:55) I am interested in the replicability of partial excitations, specifically the NiO example (XAS L2,3 partial excitations) which includes a ligand-field description. From the spectra printed in the examples the spectral features aren't fully replicable to that of the total, i.e eg + t2g != total. Is this a limitation of the transition matrices used for the partial excitations or is something else occurring? This extends to … text/html 2025-11-20T02:30:33+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.quanty.org/forum/data/2021/quanty_core_dumped?rev=1763605833&do=diff Quanty Core Dumped asked by William Judge (2021/06/29 20:47) Hello, I have just started using Quanty through the Crispy python gui. I was able to set up the program on a few of my labs computers (AMD 1700x - Old Intel Core Duos). We have recently bought a new AMD Threadripper Pro, but it is having a bit of trouble running Quanty. I have taken the .lua output created by Crispy on the AMD Threadripper Pro machine and have been able to run it on the other machines without any issues. The error I… text/html 2025-11-20T02:30:32+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.quanty.org/forum/data/2021/quanty_manual?rev=1763605832&do=diff Quanty manual asked by Chamini Shammi Pathiraja (2021/12/07 02:10) Hi, Is there a manual for quanty. If so, how can I get it please? text/html 2025-11-20T02:30:34+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.quanty.org/forum/data/2021/quanty4rixs_crysyal_field_parameter_not_working?rev=1763605834&do=diff Quanty4RIXS crysyal field parameter not working asked by Zhaoyuan Yang (2021/07/07 18:54) Dear developers, I'm currently using Quanty4RIXS on Matlab. It appears that whenever I change the crystal field parameter (dq) in either GUI or .lua file, the plotting function stop working (or the result file cannot be generated, not sure on whether which is the problem). The error messages appears on Matlab are as follows: text/html 2025-11-20T02:30:34+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.quanty.org/forum/data/2021/quanty4rixs_plotting_using_.lua_file?rev=1763605834&do=diff Quanty4RIXS Plotting using .lua file asked by Zhaoyuan Yang (2021/07/15 22:28) Dear developers, I'm currently using Quanty4RIXS on Matlab. It appears that when I use .lua file for the calculation, the .mat file will not be generated and thus the plotting panel do not work. Is there any way that I can still plot using .lua method? Thank you! text/html 2025-11-20T02:30:32+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.quanty.org/forum/data/2021/reuse_every_single_determinant_constituting_the_eigenstate?rev=1763605832&do=diff Reuse every single determinant constituting the eigenstate asked by Ruiwen Xie (2021/11/11 12:20) Dear Quanty developers, I am now trying to use quanty to build the model proposed by A.Kotani in PHYSICAL REVIEW B 78, 195115, 2008, in order to get the L23 XAS and XMCD for Ce-based compounds with Ce mix-valency. First I got the eigenstates for Ce 4f^0 and 4f^1 configurations (the script on this forum from BODRY TEGOMO CHIOGO is of great help for this part). text/html 2025-11-20T02:30:33+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.quanty.org/forum/data/2021/uploading_data_files_in_crispy?rev=1763605833&do=diff Uploading data files in Crispy asked by Eeshan (2021/01/23 09:35) I need to refine a few experimental readings of the XAS of certain elements.The output from that experiment yielded files in the .dat format .Yet I am getting an error saying “File has the incorrect format text/html 2025-11-20T02:30:31+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.quanty.org/forum/data/2021/xas_m_4_5_partial_excitations?rev=1763605831&do=diff XAS $M_{4,5}$ partial excitations asked by BODRY TEGOMO CHIOGO (2021/09/21 18:20) Dear Quanty developpers,I was inspired by the tutorial for the calculation of partial excitation at the $L_{2,3}$ edge of NiO for writing a script for XAS at the $M_{4,5}$ edge of cerium with configuration-interaction. I would like to look at excitations into the $f^0$$f^1$$f^2$$f^0$$f^1$$f^2$