conjugate gradient working now

MolSSI-Education / QM_2017_SSS_Team9

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conjugate gradient working now #22

Closed ashutoshvt closed 7 years ago

ashutoshvt commented 7 years ago

I have implemented a conjugate gradient solver for solving CPHF equation through which I can reproduce SCF dipole polarizabilities results of psi4. Things to do before this pull request can be merged:

[x] Make the solver a stand alone module and call it in CPHF.py
[x] reproduces psi4 dipole polarizabilities

bzhang25 commented 7 years ago

Should we merge this even though it fails? looks like a github travis error

ashutoshvt commented 7 years ago

Let me refurbish my code tonight and then we can merge.