jarvist / TheDancer.jl / 62

Builds Branch Commit Type Ran Committer Via Coverage
62 master Producing data for rate vs field in dictionary push RoseTeague travis-ci pending completion
61 master changes to get outputs as text files push RoseTeague travis-ci pending completion
60 master Producing data for rate vs field in dictionary push RoseTeague travis-ci pending completion
59 master Inclusion of external field push RoseTeague travis-ci pending completion
58 master Updates to plot frequency of hops against equilibrium bond length push RoseTeague travis-ci pending completion
57 master Working FSSH method for two state system using parameters found in Wang JPCL 2013 push RoseTeague travis-ci pending completion
56 master Calculations of total (electronic + nuclear) energy push RoseTeague travis-ci pending completion
55 master changing to save plots rather than display them push RoseTeague travis-ci pending completion
54 master Updates to plot transitions between lower and upper adiabatic potential enegy surfaces push RoseTeague travis-ci pending completion
53 master g_12 and g_21 still getting greater than 1 at certain points. Likely due to unrealistic coupling of the PES as nuclei get impossibly close. d_ij now taking components of both sites push RoseTeague travis-ci pending completion
52 master ALMOST working surface hopping - phis recalculated at every sub timestep push RoseTeague travis-ci pending completion
51 master Inclusion of time (position) dependent coupling term push RoseTeague travis-ci pending completion
50 master Hopping ALMOST working. successfully switches from lower to upper surfaces and back, need to check energy conservation. push RoseTeague travis-ci pending completion
49 master Correct function enveloping of force in acceleration ODEProblem push RoseTeague travis-ci pending completion
48 master adjustments to atomic units, all working up to surface hopping push RoseTeague travis-ci pending completion