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Draft: RI-JK-Hybrids for GPAW

Mikael Kuisma requested to merge mikaelkuisma1/gpaw:master into master

This is work in progress for RI-JK-Hybrid implementation for GPAW

  • For benchmarking purposes, allow Turbomole contracted gaussian basis format for aeatom.py
  • Calculate 3-center integrals for auxiliary basis
  • Calculate auxiliary-basis Coulomb interaction matrix
  • Calculate Fock-Matrix utilizing the auxiliary basis, using symmetric self-interaction minimizing density fitting for exchange.

Benchmark: Mg atom RI-JK-HF with GPAW atom. With added results (TM) from Turbomole with exactly the same basis and auxiliary basis.

 state  occupation         eigenvalue          <r>
 nl                  [Hartree]        [eV]    [Bohr]
-----------------------------------------------------
 1s        2.000    -49.038706    -1334.41115  0.131 (TM: -49.03871)
 2s        2.000     -3.776721     -102.76981  0.692 (TM: -3.77672)
 2p        6.000     -2.292052      -62.36990  0.688 (TM: -2.29205)
 3s        2.000     -0.251599       -6.84637  3.269 (TM: -0.25160)

Energies:          [Hartree]           [eV]
--------------------------------------------
 kinetic         +199.296038    +5423.12142 ( TM: 199.29603768549)
 coulomb (e-e)    +95.615592    +2601.83279 ( TM: 95.6155919906)
 coulomb (e-n)   -478.479101   -13020.07952 ( TM: -478.479105895)
 xc               -15.967242     -434.49077 ( TM: -15.9672414555)
 total           -199.534712    -5429.61609 ( TM: -199.53471767428)

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