python code to automate input generation, job submission, data collection/integration, and data mining/analysis/visualization
gather_rpa.py: gather rpa data
qmcgather.py, dmcread.py: gather qmc data
qmcconfigedit.py, qmcconfigread.py: qmc shift electron position to generate initial guess
dmcvideo.py, hodmc.py: Demonstrate dmc with a harmonic oscillator (ho) example and generate a sequence of figures which can be combined to a video. hodmc.py defines the class.
dmcgui.py, png_g_u, png_g_n, png_e_u, png_e_n: Demonstrate dmc with a harmonic oscillator example and show using GUI tkinter
b3n3h6w.ccsdt.ipynb: Compute CCSD(T) with complete basis set (CBS) using python with jupyter notebook interface. Open with "jupyter notebook b3n3h6w.ccsdt.ipynb". The analysis results are also shown in the page.