https://www.quanty.org/ 2026-04-19T03:34:32+00:00 https://www.quanty.org/ https://www.quanty.org/_media/wiki/dokuwiki.svg text/html 2026-03-12T11:03:41+00:00 Michael L. Baker (michaelbaker@undisclosed.example.com) https://www.quanty.org/forum/data/2026/dsyev_failed_in_compactmatrixeigensystem?rev=1773313421&do=diff dsyev failed in CompactMatrixEigensystem asked by Michael L. Baker (2026/03/12 12:03) Dear Maurits, For larger RIXS calculations I encounter the following error within ResonantSpectra using Dense Methods: Intel MKL ERROR: Parameter 8 was incorrect on entry to DSYEV. dsyev failed in CompactMatrixEigensystem with info value -8 While working on matrix Coulomb Operator continue diagonalization with dsyvd text/html 2026-03-12T04:43:58+00:00 ted trewick (etrewick@undisclosed.example.com) https://www.quanty.org/forum/data/2026/respes_in_quanty?rev=1773290638&do=diff RESPES in quanty asked by ted trewick (2026/03/12 05:43) I would like to calculate resonant X-ray photoemission spectra in Quanty. The resonance in question is between a normal XPS process and and auger-like process, e.g. for the d-f resonance of Er: \[4d^{10}4f^{11} \xrightarrow{h\nu} 4d^{10}4f^{10}\] \[4d^{10}4f^{11} \xrightarrow{h\nu} 4d^{9}4f^{12}\xrightarrow{e^2/r} 4d^{10}4f^{10}\] The first process is trivial in quanty: text/html 2025-12-12T10:31:37+00:00 Sina Shokri (sinashokri@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 2025-11-26T13:04:53+00:00 Hamza (hamza@undisclosed.example.com) https://www.quanty.org/forum/data/2025/issue_with_different_orbital_counts_and_errors_in_blockbanddiagonalizer?rev=1764162293&do=diff Issue with Different Orbital Counts and Errors in BlockBandDiagonalizer asked by Hamza (2025/11/26 14:04) Dear Quanty developers, I am trying to calculate the XAS using the wannier approach as explained in the tutorial. My crystal structure contains two iron sites. Both sites have the same coordination number and the transition-metal neighbors are located at almost the same distances for both sites. text/html 2025-11-06T12:27:35+00:00 Maurits W. Haverkort (maurits@undisclosed.example.com) https://www.quanty.org/physics_chemistry/response_functions?rev=1762432055&do=diff text/html 2025-11-06T09:50:28+00:00 Tim Burrow (r24451tb@undisclosed.example.com) https://www.quanty.org/forum/data/2025/zero_shift_in_crispy?rev=1762422628&do=diff Zero Shift in Crispy asked by Tim Burrow (2025/11/06 10:50) Hi all, A colleague of mine has recently approached me regarding the new file inputs generated by Crispy and we came across a new parameter. Within these new inputs there is a “ZeroShift” parameter that was not previously used. text/html 2025-11-04T10:19:00+00:00 Johann Collard (jcollard@undisclosed.example.com) https://www.quanty.org/documentation/language_reference/objects/responsefunction/functions/totightbinding?rev=1762251540&do=diff ToTightBinding ResponseFunction.ToTightBinding(G) transforms a response function object to a tight binding object that, when solved, has the response function $G$ as its one particle Green's function.Depending on the representation used for the response function (Tridiagonal, Anderson, or Natural impurity orbitals) one finds a different layout of the tight binding Hamiltonian that it represents. Transformations between the different layouts are given by unitary basis transformations. In all case… text/html 2025-10-21T16:14:23+00:00 Raul Augusti (raul_ap@undisclosed.example.com) https://www.quanty.org/forum/data/2025/discrepancies_in_xas_spectra_of_ti4_between_different_crispy_versions?rev=1761063263&do=diff Discrepancies in XAS Spectra of Ti4+ between different Crispy versions asked by Raul Augusti (2025/10/21 18:14) Dear developers, I’ve been trying to simulate XAS spectra of Ti4+ with Oh symmetry using Crispy versions 0.7.3 and 0.8.0, but I’ve noticed that the resulting spectra are different even when the parameters are set identically. It’s not only shifts and broadening that differ, but the relative intensities of the peaks as well. Also, the input files for Quanty generated by both versions… text/html 2025-09-25T14:00:37+00:00 Miguel (carvalhete@undisclosed.example.com) https://www.quanty.org/forum/data/2025/d4d_point_group?rev=1758808837&do=diff D4d point group asked by Miguel (2025/09/25 16:00) Dear all, I am trying to calculate a TM within D4d point-group, but I am not being able to properly write the Akm. Would it be possible to have this group added to the available point groups? preferably with C4 axis along z Best regards Miguel text/html 2023-09-29T04:28:37+00:00 Maurits W. Haverkort (maurits@undisclosed.example.com) https://www.quanty.org/?image=workshop%3Ahaverkort_x-rays_for_the_study_of_quantum_materials.pptx&ns=workshop&rev=1695961717&tab_details=history&media_do=diff&do=media <img src="https://www.quanty.org/lib/images/fileicons/svg/pptx.svg" alt="haverkort_x-rays_for_the_study_of_quantum_materials.pptx" loading="lazy" width="500" height="500" /> text/html 2022-10-18T09:57:05+00:00 Maurits W. Haverkort (maurits@undisclosed.example.com) https://www.quanty.org/?image=workshop%3Aheidelberg%3Aoctober_2022%3Ahaverkort_interaction_with_continuum.pptx&ns=workshop%3Aheidelberg%3Aoctober_2022&rev=1666087025&tab_details=history&media_do=diff&do=media <img src="https://www.quanty.org/lib/images/fileicons/svg/pptx.svg" alt="haverkort_interaction_with_continuum.pptx" loading="lazy" width="500" height="500" /> text/html 2022-10-13T21:35:10+00:00 Maurits W. Haverkort (maurits@undisclosed.example.com) https://www.quanty.org/?image=workshop%3Aheidelberg%3Aoctober_2022%3Aretegan_crispy_presentation.pptx&ns=workshop%3Aheidelberg%3Aoctober_2022&rev=1665696910&tab_details=history&media_do=diff&do=media <img src="https://www.quanty.org/lib/images/fileicons/svg/pptx.svg" alt="retegan_crispy_presentation.pptx" loading="lazy" width="500" height="500" /> text/html 2022-10-13T21:35:04+00:00 Maurits W. Haverkort (maurits@undisclosed.example.com) https://www.quanty.org/?image=workshop%3Aheidelberg%3Aoctober_2022%3Acrispy_python.zip&ns=workshop%3Aheidelberg%3Aoctober_2022&rev=1665696904&tab_details=history&media_do=diff&do=media <img src="https://www.quanty.org/lib/images/fileicons/svg/zip.svg" alt="crispy_python.zip" loading="lazy" width="500" height="500" /> text/html 2022-10-13T21:27:55+00:00 Maurits W. Haverkort (maurits@undisclosed.example.com) https://www.quanty.org/?image=workshop%3Aheidelberg%3Aoctober_2022%3Ahaverkort_dft_to_tightbinding_ligandfield.pptx&ns=workshop%3Aheidelberg%3Aoctober_2022&rev=1665696475&tab_details=history&media_do=diff&do=media <img src="https://www.quanty.org/lib/images/fileicons/svg/pptx.svg" alt="haverkort_dft_to_tightbinding_ligandfield.pptx" loading="lazy" width="500" height="500" /> text/html 2022-10-13T21:27:42+00:00 Maurits W. Haverkort (maurits@undisclosed.example.com) https://www.quanty.org/?image=workshop%3Aheidelberg%3Aoctober_2022%3Afrank_de_groot_heidelberg22_rixs.pptx&ns=workshop%3Aheidelberg%3Aoctober_2022&rev=1665696462&tab_details=history&media_do=diff&do=media <img src="https://www.quanty.org/lib/images/fileicons/svg/pptx.svg" alt="frank_de_groot_heidelberg22_rixs.pptx" loading="lazy" width="500" height="500" /> text/html 2022-10-13T21:27:42+00:00 Maurits W. Haverkort (maurits@undisclosed.example.com) https://www.quanty.org/?image=workshop%3Aheidelberg%3Aoctober_2022%3Ajuhin_dft-kedge2022.pptx&ns=workshop%3Aheidelberg%3Aoctober_2022&rev=1665696462&tab_details=history&media_do=diff&do=media <img src="https://www.quanty.org/lib/images/fileicons/svg/pptx.svg" alt="juhin_dft-kedge2022.pptx" loading="lazy" width="500" height="500" /> text/html 2022-10-13T21:27:23+00:00 Maurits W. Haverkort (maurits@undisclosed.example.com) https://www.quanty.org/?image=juhin_dft-kedge2022.pptx&ns=&rev=1665696443&tab_details=history&media_do=diff&do=media <img src="https://www.quanty.org/lib/images/fileicons/svg/pptx.svg" alt="juhin_dft-kedge2022.pptx" loading="lazy" width="500" height="500" /> text/html 2022-10-13T21:27:19+00:00 Maurits W. Haverkort (maurits@undisclosed.example.com) https://www.quanty.org/?image=haverkort_dft_to_tightbinding_ligandfield.pptx&ns=&rev=1665696439&tab_details=history&media_do=diff&do=media <img src="https://www.quanty.org/lib/images/fileicons/svg/pptx.svg" alt="haverkort_dft_to_tightbinding_ligandfield.pptx" loading="lazy" width="500" height="500" /> text/html 2022-10-13T21:27:13+00:00 Maurits W. Haverkort (maurits@undisclosed.example.com) https://www.quanty.org/?image=frank_de_groot_heidelberg22_rixs.pptx&ns=&rev=1665696433&tab_details=history&media_do=diff&do=media <img src="https://www.quanty.org/lib/images/fileicons/svg/pptx.svg" alt="frank_de_groot_heidelberg22_rixs.pptx" loading="lazy" width="500" height="500" /> text/html 2022-10-13T21:22:11+00:00 Maurits W. Haverkort (maurits@undisclosed.example.com) https://www.quanty.org/?image=workshop%3Aheidelberg%3Aoctober_2022%3Atutorial_friday_morning.zip&ns=workshop%3Aheidelberg%3Aoctober_2022&rev=1665696131&tab_details=history&media_do=diff&do=media <img src="https://www.quanty.org/lib/images/fileicons/svg/zip.svg" alt="tutorial_friday_morning.zip" loading="lazy" width="500" height="500" />