Modified lancbis to use new matvec and copied over Fortran files
Made changes to get closer to being able to compile.
Lanczos Loop compiles and runs at least partially
Lanczos Code runs, but is giving me incorrect values (somewhat) for a test 2X2 Hamiltonian, though I just realized the matrix was non-hermitian
Using a Hermitian 2X2 matrix, I get the correct eigenvalues, but the eigenvectors don't converge in INVERM.
Tried with a 3x3 matrix; I get the correct eigenvalues. PN said that if I have a Krylov Subspace bigger than the original space, it does not make any sense; this is related to why the eigenvector calculations were not converging. Having only 2 Krylov vectors is not enough to get appropriate vectors; I will now try with the true Hv instead of a test Hv
Spliced in the true Hv; about to do a make clean, then test it.
Hv integrated with Lanczos; runs; eigenvalue portion has no memory leaks (though there is _possibly lost_ memory); eigenvalues obtained for sII small cage unreasonable; switching to nlogn to increase basis size
Got Lanczos working on nlogn; needed to add environment variables to link to the updated gfortran libraries
Have eigenvalues running on queue and Toby; added a choice of OutputDirectoryPath and changed the Hv input file value moment of inertia to rotational constant
Made the potential ceiling an input parameter and moved the if statement to Vv instead of leaving it in the Alavi energy routine (for the purposes of generality)
Reorganized Code to better separate what is general, what is specifically Alavi and what is specifically TIP4P
Did Linear Kinetic Energy testing, partially satisfactory results, starting to completely pull out potential sections and put in function pointers so that Lecheng can work with with it
Almost finished reshuffling code to use function pointers and the functional/logical separation of Lanczos, Hv, and the potential calculation
Potential almost completely separated.
Finished Potential Shuffling and Code Reorganization
Added a preliminary README file and split the boundstateContainers.h file into its Hv-specific and Lanczos-specific portions