8000 Commits · luechow-group/Amolqc · GitHub

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Commits

Commits on Dec 1, 2022

Commits on Nov 25, 2022

Fix: added variable lost during rebase.
Leonard-Reuter
committed
Added restrict_gradient to newton and added abort to fire and bfgst.
Leonard-Reuter
committed
Improved eigenvect analysis documentation.
Leonard-Reuter
committed
Added sing_diag_H parameter to fixGradients.
Leonard-Reuter
committed
Simplified eigenVectAnalysis.
Leonard-Reuter
committed
Refactored psiMax%calculateHessian.
Leonard-Reuter
committed
Renamed psiMax%correctForSingularities to calculateHessian.
Leonard-Reuter
committed
added minimize_this keyword, does the opposite of not_to_minimize

Michel-Heinz
authored and
Leonard-Reuter
committed
added copyright and GNU license

Michel-Heinz
authored and
Leonard-Reuter
committed
added the mask speedup to the newton algorithm

Michel-Heinz
authored and
Leonard-Reuter
committed
fixed numerical hessian with mask

Michel-Heinz
authored and
Leonard-Reuter
committed
sets gradient to zero, when mask is true

Michel-Heinz
authored and
Leonard-Reuter
committed
removed max_distance check from loop

Michel-Heinz
authored and
Leonard-Reuter
committed
sets the value_convergence variable, and uses it to discard local minima in fgradpsi2

Michel-Heinz
authored and
Leonard-Reuter
committed
changed the correct for singularities call to correction only

Michel-Heinz
authored and
Leonard-Reuter
committed
removed one eval_fg call, because it was called twice

Michel-Heinz
authored and
Leonard-Reuter
committed
added new variable, value_convergence, to minimizer_m

Michel-Heinz
authored and
Leonard-Reuter
committed
improved correct for singularities code

Michel-Heinz
authored and
Leonard-Reuter
committed
removed printout and improved max_electron_distance keyword

Michel-Heinz
authored and
Leonard-Reuter
committed
upgraded max_electon_distance to use 3 coordinates for x, y, and z respectively

Michel-Heinz
authored and
Leonard-Reuter
committed
removed printouts in propagator_m

Michel-Heinz
authored and
Leonard-Reuter
committed
evalfg for bfgs and fctn_gradpsi2 does not evaluate the gradient for particles in singularities anymore

Michel-Heinz
authored and
Leonard-Reuter
committed
Added optional parameter mask to eval_fg and eval_fgh

Michel-Heinz
authored and
Leonard-Reuter
committed
added keyword fixed electron for the umrigar and reynolds propagator

Michel-Heinz
authored and
Leonard-Reuter
committed
Fixed keyword no_exp in $QMC

Michel-Heinz
authored and
Leonard-Reuter
committed
sped up the line_search _simple_m by only calculating the gradient when converged

Michel-Heinz
authored and
Leonard-Reuter
committed
added a new type line_search_ws, to make it easier to implement new line search algorithms

Michel-Heinz
authored and
Leonard-Reuter
committed
added a new line search, WIP!

Michel-Heinz
authored and
Leonard-Reuter
committed
Merge branch 'feature/smallImprovements' into 'master'
Leonard-Reuter
committed

Commits on Nov 23, 2022

Added CMake flags for IntelLLVM (ifx).
vterzi
committed

Commits on Nov 22, 2022

Added ALWAYS_FLAGS cmake variable.
Leonard-Reuter
committed

Commits on Nov 18, 2022

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