Control of recollection by slow gamma dominating mid-frequency gamma in hippocampus CA1
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Move settings of CDFT only optimizers to a new type. Fix behavior of scheme that handles when an existing Jacobian matrix is reused. Make 56 reference manual 17144 binary log options and variables step size a vector.
Fix 56 reference manual 17144 binary log options and variables simulation crash with multiple constraints. Add new tests for fixed features. Avoid very long paths ultimately leading to "make: Argument list too long". The issue can be reproduced when CP2K is checked out into a deeper but still reasonable location file system. Upgrade to version 4. LIBXC versions older than 4. Slightly changed input syntax. Two new tests added involving core-shell atoms and intramolecular bonded potentials.
Fix bug for parallel runs involving core-shell atoms and intra-molecular bonded potentials. Fix interaction energy sign when block size is 1, reset corresponding test. Make stack sorting optional by new keyword. This is a first step toward stack sorting on the GPU. On P, especially for small block sizes, it's beneficial to switch-off sorting. Add support for ELPA Correct description and trigger usage of new current-toolchain r Set to 0 to disable it.
Revised CUDA-kernels and parameter heuristic. Add new P parameter sets - raw kernel speedup 1. Fix load balancing deadlock, restrict list of allowed mpiranks for shortened regtests.
Adding the canonical Worm algorithm as alternative permutation sampling algorithm in the helium code [rperez]. Skip warning in case of exact integration [fuhl]. Add support for fragment based spin constraints and multiple fragment constraints.
Add support for multiple constraints and spin constraints, add configuration interaction, restructure and clean up code. Fix warning in send buffer. Compute oscillator strengths using dipole transition integrals in the length form.
Digest also the atomic number as an alternative to the element symbol when reading xyz files. Add more input keywords. Requires resetting some regtests, since this results in 1 less scf step for the initial emd wave-function. Fixed in upstream superlu, which however needs a pexsi update to be used.
Allow a restriction of the area around the fermi level and bugfix. Enable the printing of DOS for emd, and the printing of the energy windows to cube files. X which will allow for deleting the libxsmm. Hans Pabst's update on installer for libxsmm. More flexibility for whitespace formatting; variable indentation size now supported also in original prettify. Manually fix strange formatting that would cause a problem with doxify and auto-indentation feature of new prettify.
Minimax module now covered by regtest. Small changes to original minimax module function for minimax error, partial replacement of ierr variable by asserts. Original version restored and updated manually. Clean 56 reference manual 17144 binary log options and variables for release process still needed.
Two local minima could be found, depending sensitively on numerics:. Fixing mpi calls where loop variable is intent inout argument. Now virtual sites can be initialized without other constraints. Consider automatically the right Google search path and source code revision link for the CP2K manual generation. Fast method for periodic 2-center electron repulsion integrals. Upgrade QUIP, turn off debugging for converage, add -mno-avx for valgrind. Useful to locate threading errors e.
Cleanup of the RMA algorithm. Improving the performance when RMA multi-images are used. Fix a small bug for RMA for meta data of empty messages. Fixes bugs in a few xc functionals see libxc. Disable support for multiplying incompatible matrices by default. F which does the matrix distribution, no functional changes. Will only test this dir if the features are present. List new defines here.