PTEROSOR/QuAcK
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ispinloop

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This commit is contained in:
Pierre-Francois Loos 2021-10-12 14:40:40 +02:00
parent b24950b706
commit ba0e0c1731
3 changed files with 6 additions and 4 deletions
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4
input/dft
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@ -17,10 +17,10 @@
# quadrature grid SG-n # quadrature grid SG-n
1 1
# Number of states in ensemble (nEns) # Number of states in ensemble (nEns)
2 1
# occupation numbers # occupation numbers
1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0

2
input/options
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@ -1,5 +1,5 @@
# HF: maxSCF thresh DIIS n_diis guess_type ortho_type mix_guess stability # HF: maxSCF thresh DIIS n_diis guess_type ortho_type mix_guess stability
1024 0.000000001 T 5 1 1 F F 1024 0.00001 F 5 1 1 F F
# MP: # MP:
# CC: maxSCF thresh DIIS n_diis # CC: maxSCF thresh DIIS n_diis

4
src/eDFT/unrestricted_individual_energy.f90
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@ -84,7 +84,9 @@ subroutine unrestricted_individual_energy(x_rung,x_DFA,c_rung,c_DFA,LDA_centered
nEl(:) = 0d0 nEl(:) = 0d0
do iEns=1,nEns do iEns=1,nEns
do iBas=1,nBas do iBas=1,nBas
nEl(iEns) = nEl(iEns) + occnum(iBas,1,iEns) + occnum(iBas,2,iEns) do ispin=1,nspin
nEl(iEns) = nEl(iEns) + occnum(iBas,ispin,iEns)
end do
end do end do
kappa(iEns) = nEl(iEns)/nEl(1) kappa(iEns) = nEl(iEns)/nEl(1)
end do end do