Commits

Commits on Apr 4, 2019

Added cmake modules, for older CMake versions, so that it works with them too.
daniloefl
committedApr 4, 2019

Commits on Feb 22, 2019

Removed restriction when moving energy eigenvalues.
daniloefl
committedFeb 22, 2019

Commits on Feb 21, 2019

Increased non-homogeneous iterations.
daniloefl
committedFeb 21, 2019
Added code to reduce impact of the non-homogeneous term.
daniloefl
committedFeb 21, 2019

Commits on Feb 20, 2019

Updated cmake to use Python3 as default.
daniloefl
committedFeb 20, 2019
Asking for python 3.
daniloefl
committedFeb 20, 2019

Commits on Sep 4, 2018

Added latest Mg result.
Danilo Enoque Ferreira De Lima
committedSep 4, 2018
Added code for the approximate inverse of the Jacobian, but it only works for low Z. Commented out for now. Also starting the Grid at e^-8.
Danilo Enoque Ferreira De Lima
committedSep 4, 2018
Using Neumann series for inverting Jacobian instead of full inverse: full inverse introduces numerical fluctuations and instabilities due to very small off-diagonal elements.
Danilo Enoque Ferreira De Lima
committedSep 4, 2018

Commits on Sep 3, 2018

Added finer Grid after Ne. Added code to do minimization with the Hessian, but left it disabled: seems to have too much numerical error. Added Mg result.
Danilo Enoque Ferreira De Lima
committedSep 3, 2018
Added results for Na.
Danilo Enoque Ferreira De Lima
committedSep 3, 2018
Required more precise functions for 1 and 2 restricted orbitals.
Danilo Enoque Ferreira De Lima
committedSep 3, 2018
Removed code to allow for advancing in negative direction relative to the jacobian found one if energy is not in range ... cannot understand Fischer's justification for this.
Danilo Enoque Ferreira De Lima
committedSep 3, 2018
Commented out line search, which seems to always give -1 anyway.
Danilo Enoque Ferreira De Lima
committedSep 3, 2018
Updated outputs.
Danilo Enoque Ferreira De Lima
committedSep 3, 2018
Better checking for convergence.
Danilo Enoque Ferreira De Lima
committedSep 3, 2018

Commits on Sep 2, 2018

Updated results.
Danilo Enoque Ferreira De Lima
committedSep 2, 2018
Added de restrictions.
Danilo Enoque Ferreira De Lima
committedSep 2, 2018
Updated convergence criteria to follow Fischer's criteria.
Danilo Enoque Ferreira De Lima
committedSep 2, 2018
Added F and N.
Danilo Enoque Ferreira De Lima
committedSep 2, 2018
Commented out delta E boundary.
Danilo Enoque Ferreira De Lima
committedSep 2, 2018
Updated iterative non-homogeneous solution finding.
Danilo Enoque Ferreira De Lima
committedSep 2, 2018
Smoother energy probes.
Danilo Enoque Ferreira De Lima
committedSep 2, 2018
Added Oxygen result.
Danilo Enoque Ferreira De Lima
committedSep 2, 2018
Changed SVD to LU decomposition when calculating inverse: more stable in Oxygen.
Danilo Enoque Ferreira De Lima
committedSep 2, 2018
Removed old results and added new ones.
Danilo Enoque Ferreira De Lima
committedSep 2, 2018
Added boundary for lambda variation.
Danilo Enoque Ferreira De Lima
committedSep 2, 2018
Adjusted parameters to improve convergence.
Danilo Enoque Ferreira De Lima
committedSep 2, 2018
Added units in C++ for easy access. Using Jacobi SVD to invert jacobian.
Danilo Enoque Ferreira De Lima
committedSep 2, 2018
Fixed classical crossing calculation. Updated Grid. Added quick start in README.
Danilo Enoque Ferreira De Lima
committedSep 2, 2018

Commits on Sep 1, 2018

Larger Grid to avoid numerical error.
Danilo Enoque Ferreira De Lima
committedSep 1, 2018
Mentiong gsl in readme.
daniloefl
committedSep 1, 2018
Added exception handling.
Danilo Enoque Ferreira De Lima
committedSep 1, 2018
Added checking of interrupt signals in SCF.
Danilo Enoque Ferreira De Lima
committedSep 1, 2018
Extended grid to 16 a0.
Danilo Enoque Ferreira De Lima
committedSep 1, 2018