Projection mo rtp #2744
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Projection mo rtp #2744
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oschuett
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Apr 21, 2023
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Thanks for your help! I have pushed an updated version with your advice. |
* 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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Creates a print RTP routine to compute the projection of TD MO on reference one.
The reference MOs can be from SCF calculation (by default the one from which the RTP starts) or XAS_TDP.
A regtest has been added in the XAS_TDP folder in order to test the reading of .wfn obtained from XAS_TDP module as the reference MO to project on.