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qm_2017_sss_team3's Introduction

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QM_2017_SSS_Team3

Hongzhou Ye

Hi! This is Hongzhou from MIT. I am doing method development in electronic structure theory. Specifically we are developing methods for molecular systems w/ strong correlation.

I often code in C++. But I've been coding in python more and more since very recently.

Nadav Geva

Hi! I'm Nadav Geva from MIT. I work on non-local functionals, energy transferbetween QD and OSC, and other accronyms.

I ususlly program with a mix of python and C++.

Courtney Fitzgerald

Hi this is Courtney. I'm still very new to coding. I have a little experience with python. Still getting used to Bash and GitHub. Through this project, I'm hoping to learn a lot.

Shannon Houck

Hello! My name is Shannon Houck, and I'm from Virginia Tech. I work with methods development, specifically focusing on embedding theory. My primary language is Python, but I like C++ a lot, too!

qm_2017_sss_team3's People

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qm_2017_sss_team3's Issues

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add tavis and code cov badges

Overall structure for scf ()

Basically it should look like this (might be incomplete!)

scf (T, V, g, S, A, Enuc, C = None, nel, nbas = None, scf_param [dict]):
    initial guess:
        core guess (H = T + V)
        user input (via C)
    scf loop:
        get F (from D or diis)
        diag (F, A)
        calc err
        check convergence
    return:
        eps, C, D

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