Implementing new functionals

August Melcher august... at gmail.com
Tue Jun 3 21:25:16 UTC 2014


That wouldn't seem to be the case, it now gives 16.7% of the correct HF 
exchange energy. The DFT XC energy is unaffected.

  Overlap energy of the core charge distribution:               
0.00000000000000
  Self energy of the core charge distribution:               
-148.47094303888323
  Core Hamiltonian energy:                                     
-0.18026539801860
  Hartree energy:                                             
 14.53040907815531
  Exchange-correlation energy:                                 
-4.05872942140104
  Hartree-Fock Exchange energy:                               
 -0.55962243700625
  Dispersion energy:                                           
 0.02879894951182

  GAPW| Exc from hard and soft atomic rho1:                   
 -6.39896663215167
  GAPW| local Eh = 1 center integrals:                         
17.52403430840716

  Total energy:                                             
 -127.58528459138651

  outer SCF iter =    1 RMS gradient =   0.93E-08 energy =       
-127.5852845914
  outer SCF loop converged in   1 iterations or  365 steps


 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):             
-127.585284591386511
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