Restricted noccd ground state solver

HyQD / coupled-cluster

Upstream coupled cluster code

MIT License

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Restricted noccd ground state solver #50

Closed haakoek closed 4 years ago

haakoek commented 4 years ago

Restricted noccd is implemented for ground state computations. The additions are (i) Two body density matrix for rccd (ii) The roaccd class and corresponding ground state solver

Note that the kappa right hand sides are formulated in terms of the one- and two-body density matrices. (iii) A consistency test of roaccd vs oaccd for LiH, at equlibrium geometry, in the cc-pvdz basis.

Schoyen commented 4 years ago

Merging this pull request will close #47.