vibeqc 0.7.3 — LiH FCC primitive matrix dump @ Γ
compare to CRYSTAL14 job fce948157c88 (LiH primitive, STO-3G, SHRINK 8 8, serial)

system: 6 BFs, 4 electrons, dim=3
lattice vectors (bohr):
[[0.         3.85882075 3.85882075]
 [3.85882075 0.         3.85882075]
 [3.85882075 3.85882075 0.        ]]
atom positions (bohr):
  Atom(Z=3, xyz=[0.000000, 0.000000, 0.000000])
  Atom(Z=1, xyz=[3.858821, 3.858821, 3.858821])

running Γ-only RHF (native GDF driver, dim=3 -> Ewald-J + real-space-K)
  converged=True  n_iter=10
  E_total    = -7.3594224108 Ha
  E_nuclear  = -3.3939784769
  E_elec     = -3.9654439339
  E_J        = 2.7636623795
  E_K        = -2.0768455564

basis-ordering check (diagonal of Hcore = T+V):
  AO 1:  Hcore[i,i] = -2.5130    T[i,i] = 3.5766    V[i,i] = -6.0896
  AO 2:  Hcore[i,i] = 0.1597    T[i,i] = 0.0192    V[i,i] = 0.1406
  AO 3:  Hcore[i,i] = 0.0795    T[i,i] = 0.1256    V[i,i] = -0.0461
  AO 4:  Hcore[i,i] = 0.0775    T[i,i] = 0.1256    V[i,i] = -0.0481
  AO 5:  Hcore[i,i] = 0.0795    T[i,i] = 0.1256    V[i,i] = -0.0461
  AO 6:  Hcore[i,i] = 0.3178    T[i,i] = 0.6599    V[i,i] = -0.3421

S(Γ) overlap  (6x6)
                 1         2         3         4         5         6
    1      1.0000    0.8705   -0.0000    0.0000   -0.0000    0.1535
    2      0.8705    9.5044    0.0000   -0.0000   -0.0000    2.8398
    3     -0.0000    0.0000    0.1911    0.0000   -0.0000    0.0243
    4      0.0000   -0.0000    0.0000    0.1911   -0.0000    0.0243
    5     -0.0000   -0.0000   -0.0000   -0.0000    0.1911    0.0243
    6      0.1535    2.8398    0.0243    0.0243    0.0243    1.2882

T(Γ) kinetic  (6x6)
                 1         2         3         4         5         6
    1      3.5766   -0.0682    0.0000    0.0000   -0.0000   -0.0559
    2     -0.0682    0.0192    0.0000    0.0000   -0.0000   -0.0037
    3      0.0000    0.0000    0.1256   -0.0000    0.0000   -0.0064
    4      0.0000    0.0000   -0.0000    0.1256   -0.0000   -0.0064
    5     -0.0000   -0.0000    0.0000   -0.0000    0.1256   -0.0064
    6     -0.0559   -0.0037   -0.0064   -0.0064   -0.0064    0.6599

V(Γ) nuclear-attraction (Ewald gauge)  (6x6)
                 1         2         3         4         5         6
    1     -6.0896   -1.9400   -0.0039    0.0115   -0.0039   -0.3051
    2     -1.9400    0.1406   -0.0001   -0.0000   -0.0001   -0.0551
    3     -0.0039   -0.0001   -0.0461    0.0001   -0.0000   -0.0005
    4      0.0115   -0.0000    0.0001   -0.0481    0.0001    0.0014
    5     -0.0039   -0.0001   -0.0000    0.0001   -0.0461   -0.0005
    6     -0.3051   -0.0551   -0.0005    0.0014   -0.0005   -0.3421

Hcore(Γ) = T + V  (6x6)
                 1         2         3         4         5         6
    1     -2.5130   -2.0082   -0.0039    0.0115   -0.0039   -0.3610
    2     -2.0082    0.1597   -0.0001   -0.0000   -0.0001   -0.0588
    3     -0.0039   -0.0001    0.0795    0.0001   -0.0000   -0.0068
    4      0.0115   -0.0000    0.0001    0.0775    0.0001   -0.0050
    5     -0.0039   -0.0001   -0.0000    0.0001    0.0795   -0.0068
    6     -0.3610   -0.0588   -0.0068   -0.0050   -0.0068    0.3178

J(Γ) Coulomb  (6x6)
                 1         2         3         4         5         6
    1      2.4981    1.1794    0.0028    0.0017    0.0028    0.1953
    2      1.1794    2.9105    0.0027   -0.0001    0.0027    0.7768
    3      0.0028    0.0027    0.0904    0.0007    0.0007    0.0063
    4      0.0017   -0.0001    0.0007    0.0905    0.0007    0.0058
    5      0.0028    0.0027    0.0007    0.0007    0.0904    0.0063
    6      0.1953    0.7768    0.0063    0.0058    0.0063    0.3439

K(Γ) exchange  (6x6)
                 1         2         3         4         5         6
    1      3.4428    2.0741   -0.0085   -0.0205   -0.0085    0.3693
    2      2.0741    6.0606    0.0367    0.0272    0.0367    2.2135
    3     -0.0085    0.0367    0.0846   -0.0034   -0.0026    0.0451
    4     -0.0205    0.0272   -0.0034    0.0769   -0.0034    0.0408
    5     -0.0085    0.0367   -0.0026   -0.0034    0.0846    0.0451
    6      0.3693    2.2135    0.0451    0.0408    0.0451    0.9781

F(Γ) = Hcore + J - 0.5 K (converged Fock)  (6x6)
                 1         2         3         4         5         6
    1     -1.7362   -1.8659    0.0031    0.0235    0.0031   -0.3503
    2     -1.8659    0.0399   -0.0158   -0.0138   -0.0158   -0.3887
    3      0.0031   -0.0158    0.1276    0.0025    0.0020   -0.0230
    4      0.0235   -0.0138    0.0025    0.1295    0.0025   -0.0196
    5      0.0031   -0.0158    0.0020    0.0025    0.1276   -0.0230
    6     -0.3503   -0.3887   -0.0230   -0.0196   -0.0230    0.1726

P(Γ) converged density  (6x6)
                 1         2         3         4         5         6
    1      2.0553   -0.0338   -0.0875   -0.1863   -0.0875   -0.2921
    2     -0.0338    0.0465    0.0443    0.0504    0.0443    0.1572
    3     -0.0875    0.0443    0.0437    0.0521    0.0437    0.1547
    4     -0.1863    0.0504    0.0521    0.0656    0.0521    0.1835
    5     -0.0875    0.0443    0.0437    0.0521    0.0437    0.1547
    6     -0.2921    0.1572    0.1547    0.1835    0.1547    0.5475

=== energy components (from matrices, this Γ run) ===
  E_kin  = tr(D·T)/1  = 7.762296
  E_ne   = tr(D·V)/1  = -12.414557
  E_J    = tr(D·J)/2  = 2.763662
  E_K    = -tr(D·K)/4 = -2.076846  (note: convention check)
  E_ee   = E_J + E_K  = 0.686817
  E_nuc  =              -3.393978
  sum    =              -7.359422
  res.energy = -7.359422  (Δ = +1.15e-14)
