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* new file for input section * uptpdate (#24) * RTP: Fix restart for velocity gauge * Parallel Jacobi Rotations for IAO bonds (cp2k#2714) * Create README.md * Update README.md * make pretty --------- Co-authored-by: Juerg Hutter <hutter@chem.uzh.ch> Co-authored-by: Matthias Krack <matthias.krack@psi.ch> * save ungoing work * save ungoing work 2 * input section seems to work * before reading restart files * before reading restart files2 * before reading restart files3 * save * reading seems okay, moving toward projection part * save * compiles but problem memory for /users/glebreton/Software/cp2k/src/emd/rt_propagation_output.F:251. Run Own_test/Projection/Proj * working! * seems to work fine. All SCF implementation completed. * fixing dummy indices problems. * First working implementation for reading XAS .wfn files --------- Co-authored-by: Juerg Hutter <hutter@chem.uzh.ch> Co-authored-by: Matthias Krack <matthias.krack@psi.ch>
glb96
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Apr 20, 2023
* new file for input section * uptpdate (#24) * RTP: Fix restart for velocity gauge * Parallel Jacobi Rotations for IAO bonds (cp2k#2714) * Create README.md * Update README.md * make pretty --------- Co-authored-by: Juerg Hutter <hutter@chem.uzh.ch> Co-authored-by: Matthias Krack <matthias.krack@psi.ch> * save ungoing work * save ungoing work 2 * input section seems to work * before reading restart files * before reading restart files2 * before reading restart files3 * save * reading seems okay, moving toward projection part * save * compiles but problem memory for /users/glebreton/Software/cp2k/src/emd/rt_propagation_output.F:251. Run Own_test/Projection/Proj * working! * seems to work fine. All SCF implementation completed. * fixing dummy indices problems. * First working implementation for reading XAS .wfn files * fix name error --------- Co-authored-by: Juerg Hutter <hutter@chem.uzh.ch> Co-authored-by: Matthias Krack <matthias.krack@psi.ch>
glb96
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Apr 20, 2023
* new file for input section * uptpdate (#24) * RTP: Fix restart for velocity gauge * Parallel Jacobi Rotations for IAO bonds (cp2k#2714) * Create README.md * Update README.md * make pretty --------- Co-authored-by: Juerg Hutter <hutter@chem.uzh.ch> Co-authored-by: Matthias Krack <matthias.krack@psi.ch> * save ungoing work * save ungoing work 2 * input section seems to work * before reading restart files * before reading restart files2 * before reading restart files3 * save * reading seems okay, moving toward projection part * save * compiles but problem memory for /users/glebreton/Software/cp2k/src/emd/rt_propagation_output.F:251. Run Own_test/Projection/Proj * working! * seems to work fine. All SCF implementation completed. * fixing dummy indices problems. * First working implementation for reading XAS .wfn files --------- Co-authored-by: Juerg Hutter <hutter@chem.uzh.ch> Co-authored-by: Matthias Krack <matthias.krack@psi.ch> Projection mo rtp (#31) * new file for input section * uptpdate (#24) * RTP: Fix restart for velocity gauge * Parallel Jacobi Rotations for IAO bonds (cp2k#2714) * Create README.md * Update README.md * make pretty --------- Co-authored-by: Juerg Hutter <hutter@chem.uzh.ch> Co-authored-by: Matthias Krack <matthias.krack@psi.ch> * save ungoing work * save ungoing work 2 * input section seems to work * before reading restart files * before reading restart files2 * before reading restart files3 * save * reading seems okay, moving toward projection part * save * compiles but problem memory for /users/glebreton/Software/cp2k/src/emd/rt_propagation_output.F:251. Run Own_test/Projection/Proj * working! * seems to work fine. All SCF implementation completed. * fixing dummy indices problems. * First working implementation for reading XAS .wfn files * fix name error --------- Co-authored-by: Juerg Hutter <hutter@chem.uzh.ch> Co-authored-by: Matthias Krack <matthias.krack@psi.ch> fix new tests make pretty
glb96
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Apr 20, 2023
* new file for input section * uptpdate (#24) * RTP: Fix restart for velocity gauge * Parallel Jacobi Rotations for IAO bonds (cp2k#2714) * Create README.md * Update README.md * make pretty --------- Co-authored-by: Juerg Hutter <hutter@chem.uzh.ch> Co-authored-by: Matthias Krack <matthias.krack@psi.ch> * save ungoing work * save ungoing work 2 * input section seems to work * before reading restart files * before reading restart files2 * before reading restart files3 * save * reading seems okay, moving toward projection part * save * compiles but problem memory for /users/glebreton/Software/cp2k/src/emd/rt_propagation_output.F:251. Run Own_test/Projection/Proj * working! * seems to work fine. All SCF implementation completed. * fixing dummy indices problems. * First working implementation for reading XAS .wfn files --------- Co-authored-by: Juerg Hutter <hutter@chem.uzh.ch> Co-authored-by: Matthias Krack <matthias.krack@psi.ch> Projection mo rtp (#31) * new file for input section * uptpdate (#24) * RTP: Fix restart for velocity gauge * Parallel Jacobi Rotations for IAO bonds (cp2k#2714) * Create README.md * Update README.md * make pretty --------- Co-authored-by: Juerg Hutter <hutter@chem.uzh.ch> Co-authored-by: Matthias Krack <matthias.krack@psi.ch> * save ungoing work * save ungoing work 2 * input section seems to work * before reading restart files * before reading restart files2 * before reading restart files3 * save * reading seems okay, moving toward projection part * save * compiles but problem memory for /users/glebreton/Software/cp2k/src/emd/rt_propagation_output.F:251. Run Own_test/Projection/Proj * working! * seems to work fine. All SCF implementation completed. * fixing dummy indices problems. * First working implementation for reading XAS .wfn files * fix name error --------- Co-authored-by: Juerg Hutter <hutter@chem.uzh.ch> Co-authored-by: Matthias Krack <matthias.krack@psi.ch> fix new tests make pretty fix
glb96
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Apr 20, 2023
* new file for input section * uptpdate (#24) * RTP: Fix restart for velocity gauge * Parallel Jacobi Rotations for IAO bonds (cp2k#2714) * Create README.md * Update README.md * make pretty --------- Co-authored-by: Juerg Hutter <hutter@chem.uzh.ch> Co-authored-by: Matthias Krack <matthias.krack@psi.ch> * save ungoing work * save ungoing work 2 * input section seems to work * before reading restart files * before reading restart files2 * before reading restart files3 * save * reading seems okay, moving toward projection part * save * compiles but problem memory for /users/glebreton/Software/cp2k/src/emd/rt_propagation_output.F:251. Run Own_test/Projection/Proj * working! * seems to work fine. All SCF implementation completed. * fixing dummy indices problems. * First working implementation for reading XAS .wfn files --------- Co-authored-by: Juerg Hutter <hutter@chem.uzh.ch> Co-authored-by: Matthias Krack <matthias.krack@psi.ch> Projection mo rtp (#31) * new file for input section * uptpdate (#24) * RTP: Fix restart for velocity gauge * Parallel Jacobi Rotations for IAO bonds (cp2k#2714) * Create README.md * Update README.md * make pretty --------- Co-authored-by: Juerg Hutter <hutter@chem.uzh.ch> Co-authored-by: Matthias Krack <matthias.krack@psi.ch> * save ungoing work * save ungoing work 2 * input section seems to work * before reading restart files * before reading restart files2 * before reading restart files3 * save * reading seems okay, moving toward projection part * save * compiles but problem memory for /users/glebreton/Software/cp2k/src/emd/rt_propagation_output.F:251. Run Own_test/Projection/Proj * working! * seems to work fine. All SCF implementation completed. * fixing dummy indices problems. * First working implementation for reading XAS .wfn files * fix name error --------- Co-authored-by: Juerg Hutter <hutter@chem.uzh.ch> Co-authored-by: Matthias Krack <matthias.krack@psi.ch> fix new tests make pretty fix typo typo ok
glb96
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Apr 21, 2023
* new file for input section * uptpdate (#24) * RTP: Fix restart for velocity gauge * Parallel Jacobi Rotations for IAO bonds (cp2k#2714) * Create README.md * Update README.md * make pretty --------- Co-authored-by: Juerg Hutter <hutter@chem.uzh.ch> Co-authored-by: Matthias Krack <matthias.krack@psi.ch> * save ungoing work * save ungoing work 2 * input section seems to work * before reading restart files * before reading restart files2 * before reading restart files3 * save * reading seems okay, moving toward projection part * save * compiles but problem memory for /users/glebreton/Software/cp2k/src/emd/rt_propagation_output.F:251. Run Own_test/Projection/Proj * working! * seems to work fine. All SCF implementation completed. * fixing dummy indices problems. * First working implementation for reading XAS .wfn files --------- Co-authored-by: Juerg Hutter <hutter@chem.uzh.ch> Co-authored-by: Matthias Krack <matthias.krack@psi.ch> Projection mo rtp (#31) * new file for input section * uptpdate (#24) * RTP: Fix restart for velocity gauge * Parallel Jacobi Rotations for IAO bonds (cp2k#2714) * Create README.md * Update README.md * make pretty --------- Co-authored-by: Juerg Hutter <hutter@chem.uzh.ch> Co-authored-by: Matthias Krack <matthias.krack@psi.ch> * save ungoing work * save ungoing work 2 * input section seems to work * before reading restart files * before reading restart files2 * before reading restart files3 * save * reading seems okay, moving toward projection part * save * compiles but problem memory for /users/glebreton/Software/cp2k/src/emd/rt_propagation_output.F:251. Run Own_test/Projection/Proj * working! * seems to work fine. All SCF implementation completed. * fixing dummy indices problems. * First working implementation for reading XAS .wfn files * fix name error --------- Co-authored-by: Juerg Hutter <hutter@chem.uzh.ch> Co-authored-by: Matthias Krack <matthias.krack@psi.ch> fix new tests make pretty fix typo typo ok fixing errors
glb96
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Apr 21, 2023
* new file for input section * uptpdate (#24) * RTP: Fix restart for velocity gauge * Parallel Jacobi Rotations for IAO bonds (cp2k#2714) * Create README.md * Update README.md * make pretty --------- Co-authored-by: Juerg Hutter <hutter@chem.uzh.ch> Co-authored-by: Matthias Krack <matthias.krack@psi.ch> * save ungoing work * save ungoing work 2 * input section seems to work * before reading restart files * before reading restart files2 * before reading restart files3 * save * reading seems okay, moving toward projection part * save * compiles but problem memory for /users/glebreton/Software/cp2k/src/emd/rt_propagation_output.F:251. Run Own_test/Projection/Proj * working! * seems to work fine. All SCF implementation completed. * fixing dummy indices problems. * First working implementation for reading XAS .wfn files --------- Co-authored-by: Juerg Hutter <hutter@chem.uzh.ch> Co-authored-by: Matthias Krack <matthias.krack@psi.ch> Projection mo rtp (#31) * new file for input section * uptpdate (#24) * RTP: Fix restart for velocity gauge * Parallel Jacobi Rotations for IAO bonds (cp2k#2714) * Create README.md * Update README.md * make pretty --------- Co-authored-by: Juerg Hutter <hutter@chem.uzh.ch> Co-authored-by: Matthias Krack <matthias.krack@psi.ch> * save ungoing work * save ungoing work 2 * input section seems to work * before reading restart files * before reading restart files2 * before reading restart files3 * save * reading seems okay, moving toward projection part * save * compiles but problem memory for /users/glebreton/Software/cp2k/src/emd/rt_propagation_output.F:251. Run Own_test/Projection/Proj * working! * seems to work fine. All SCF implementation completed. * fixing dummy indices problems. * First working implementation for reading XAS .wfn files * fix name error --------- Co-authored-by: Juerg Hutter <hutter@chem.uzh.ch> Co-authored-by: Matthias Krack <matthias.krack@psi.ch> fix new tests make pretty fix typo typo ok fixing errors typo
glb96
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Apr 24, 2023
* new file for input section * uptpdate (#24) * RTP: Fix restart for velocity gauge * Parallel Jacobi Rotations for IAO bonds (cp2k#2714) * Create README.md * Update README.md * make pretty --------- Co-authored-by: Juerg Hutter <hutter@chem.uzh.ch> Co-authored-by: Matthias Krack <matthias.krack@psi.ch> * save ungoing work * save ungoing work 2 * input section seems to work * before reading restart files * before reading restart files2 * before reading restart files3 * save * reading seems okay, moving toward projection part * save * compiles but problem memory for /users/glebreton/Software/cp2k/src/emd/rt_propagation_output.F:251. Run Own_test/Projection/Proj * working! * seems to work fine. All SCF implementation completed. * fixing dummy indices problems. * First working implementation for reading XAS .wfn files --------- Co-authored-by: Juerg Hutter <hutter@chem.uzh.ch> Co-authored-by: Matthias Krack <matthias.krack@psi.ch> Projection mo rtp (#31) * new file for input section * uptpdate (#24) * RTP: Fix restart for velocity gauge * Parallel Jacobi Rotations for IAO bonds (cp2k#2714) * Create README.md * Update README.md * make pretty --------- Co-authored-by: Juerg Hutter <hutter@chem.uzh.ch> Co-authored-by: Matthias Krack <matthias.krack@psi.ch> * save ungoing work * save ungoing work 2 * input section seems to work * before reading restart files * before reading restart files2 * before reading restart files3 * save * reading seems okay, moving toward projection part * save * compiles but problem memory for /users/glebreton/Software/cp2k/src/emd/rt_propagation_output.F:251. Run Own_test/Projection/Proj * working! * seems to work fine. All SCF implementation completed. * fixing dummy indices problems. * First working implementation for reading XAS .wfn files * fix name error --------- Co-authored-by: Juerg Hutter <hutter@chem.uzh.ch> Co-authored-by: Matthias Krack <matthias.krack@psi.ch> fix new tests make pretty fix typo typo ok fixing errors typo
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