Commit Graph

3 Commits

Author SHA1 Message Date
Greg Landrum
fcdf086ee5 A couple additions to the extended Hueckel integration (#2955)
* add reference input/output files for yaehmop

* orbital energies, overlap matrix, and hamiltonian on the C++ side

* add the python wrappers for the new functions
2020-02-24 10:32:02 +01:00
Greg Landrum
f9596813c9 Fixes the size of the reduced charge matrix from eHT calculations (#2864)
* Fix the shape of the reduced charge matrix

* Test reduced charge mat

* update python tests

* add numOrbitals, numElectrons to results structure
2019-12-27 07:24:23 -05:00
Greg Landrum
0eb983a09d WIP: optional integration with YAeHMOP (#2335)
* stub for YAeHMOP integration

* switch to using catch for the test

* first steps towards calling from rdkit

* switch to using some smart pointers

* runs, but has unpredictable seg faults. Needs valgrinding

* cleanup

* allow hacky linux builds too

* start using unique_ptrs for memory management

* don't find princ axes by default
Support probably isn't compiled in.

* save computed properties

* additional cleanup

* start working on a smarter way to get the code

* start making the cmake externalproject support work

* seems to work

* does not work yet

* this actually seems to build and work on linux

* theoretically more robust

* handle the parameter file

* first wrapper

* try to get mac builds working too

* initial pass at including reduced charge and overlap population matrices

* update docs

* backup commit

* switch to using cmake to handle the C++ spec

* switch to using a results object for the eHT calculations

* support fermi and total E
2019-03-24 08:07:50 +01:00