Print out eigenvalues out of MVP solver #262
Merged
Conversation
This file contains hidden or bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters. Learn more about bidirectional Unicode characters
Collaborator Author
| Previously, the wrong eigenvalues (0) were printed out because eigenvalues outside solver were not up-to-date. |
jeanlucf22 added a commit that referenced this pull request Aug 14, 2024
* Reenable testShortSighted test (#248) * Make new driver to check input (#247) * clean up/reorganize main.cc * use shared_ptr in class MGmol * Add possible periodic dimensions to xyz2in.py (#249) * Add possible periodic dimensions to xyz2in.py * Remove unused/untested option extrapolateH (#250) * Exit with failure if density off by more than 2% (#251) * Exit with failure if density off by more than 2% * adapt SiH4 test to catch that * fix bug in DFTsolver that was leading to wrong density * Example driver (#252) * add example driver, showing use of MGmol as a force/energy computational engine * clean up related functions in class Ions * loadOrbitalsFromRestartFile -> loadRestartFile (#253) * Add SG15 PBE potential for N (#258) * Update 2-pyridone example (#259) * Adjust verbosity in some functions (#260) * Add new example: pinned H2O (#261) * Print out eigenvalues out of MVP solver (#262) Previously, the wrong eigenvalues (0) were printed out because eigenvalues outside solver were not up-to-date. * Add Li2 example with local GTH potential (#263) * Fix LBFGS termination when converged (#264) * Remove unused code to extrapolate rho (#265) * Fix and test EnergyAndForces interface (#266) * Atomic potentials were not updated when atomic positions were changed * Added test to make sure energies and forces are the same after positions move by one mesh spacing * Add new functionality to compute energy and forces (#267) * use specified initial conditions for wavefunctions --------- Co-authored-by: Jean-Luc Fattebert <fattebertj@ornl.gov> Co-authored-by: Kevin" Seung Whan Chung <seung.chung@austin.utexas.edu>
jeanlucf22 added a commit that referenced this pull request Oct 15, 2024
* Reenable testShortSighted test (#248) * Make new driver to check input (#247) * clean up/reorganize main.cc * use shared_ptr in class MGmol * Add possible periodic dimensions to xyz2in.py (#249) * Add possible periodic dimensions to xyz2in.py * Remove unused/untested option extrapolateH (#250) * Exit with failure if density off by more than 2% (#251) * Exit with failure if density off by more than 2% * adapt SiH4 test to catch that * fix bug in DFTsolver that was leading to wrong density * Example driver (#252) * add example driver, showing use of MGmol as a force/energy computational engine * clean up related functions in class Ions * loadOrbitalsFromRestartFile -> loadRestartFile (#253) * Add SG15 PBE potential for N (#258) * Update 2-pyridone example (#259) * Adjust verbosity in some functions (#260) * Add new example: pinned H2O (#261) * Print out eigenvalues out of MVP solver (#262) Previously, the wrong eigenvalues (0) were printed out because eigenvalues outside solver were not up-to-date. * Add Li2 example with local GTH potential (#263) * Fix LBFGS termination when converged (#264) * Remove unused code to extrapolate rho (#265) * Fix and test EnergyAndForces interface (#266) * Atomic potentials were not updated when atomic positions were changed * Added test to make sure energies and forces are the same after positions move by one mesh spacing * Add new functionality to compute energy and forces (#267) * use specified initial conditions for wavefunctions * Add functionality to compute energy and forces (#270) * use specified wavefunctions as solution, with unknown DM * Add ONCV for Sulfur + example (#275) * Fix CMakeList * Fix test * Bypass build error * Fix merge mistake --------- Co-authored-by: Jean-Luc Fattebert <fattebertj@ornl.gov> Co-authored-by: Kevin" Seung Whan Chung <seung.chung@austin.utexas.edu>
jeanlucf22 added a commit that referenced this pull request Oct 15, 2024
* Reenable testShortSighted test (#248) * Make new driver to check input (#247) * clean up/reorganize main.cc * use shared_ptr in class MGmol * Add possible periodic dimensions to xyz2in.py (#249) * Add possible periodic dimensions to xyz2in.py * Remove unused/untested option extrapolateH (#250) * Exit with failure if density off by more than 2% (#251) * Exit with failure if density off by more than 2% * adapt SiH4 test to catch that * fix bug in DFTsolver that was leading to wrong density * Example driver (#252) * add example driver, showing use of MGmol as a force/energy computational engine * clean up related functions in class Ions * loadOrbitalsFromRestartFile -> loadRestartFile (#253) * Add SG15 PBE potential for N (#258) * Update 2-pyridone example (#259) * Adjust verbosity in some functions (#260) * Add new example: pinned H2O (#261) * Print out eigenvalues out of MVP solver (#262) Previously, the wrong eigenvalues (0) were printed out because eigenvalues outside solver were not up-to-date. * Add Li2 example with local GTH potential (#263) * Fix LBFGS termination when converged (#264) * Remove unused code to extrapolate rho (#265) * Fix and test EnergyAndForces interface (#266) * Atomic potentials were not updated when atomic positions were changed * Added test to make sure energies and forces are the same after positions move by one mesh spacing * Add new functionality to compute energy and forces (#267) * use specified initial conditions for wavefunctions * Add functionality to compute energy and forces (#270) * use specified wavefunctions as solution, with unknown DM * Add ONCV for Sulfur + example (#275) * Fix EnergyAndForces tests (#277) * have them work in debug mode too * Move factor 4pi out og linear solvers (#278) * Move some code into PoissonSolverFactory (#279) * Clean up class Potentials (#280) * Clean up class Ions, add test for it (#281) --------- Co-authored-by: Jean-Luc Fattebert <fattebertj@ornl.gov>
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Add this suggestion to a batch that can be applied as a single commit. This suggestion is invalid because no changes were made to the code. Suggestions cannot be applied while the pull request is closed. Suggestions cannot be applied while viewing a subset of changes. Only one suggestion per line can be applied in a batch. Add this suggestion to a batch that can be applied as a single commit. Applying suggestions on deleted lines is not supported. You must change the existing code in this line in order to create a valid suggestion. Outdated suggestions cannot be applied. This suggestion has been applied or marked resolved. Suggestions cannot be applied from pending reviews. Suggestions cannot be applied on multi-line comments. Suggestions cannot be applied while the pull request is queued to merge. Suggestion cannot be applied right now. Please check back later.
No description provided.