Draft: RI-JK-Hybrids for GPAW
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)