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fix bug

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This commit is contained in:
Pierre-Francois Loos 2021-12-17 15:42:16 +01:00
parent cdf7148606
commit de2c45ab70
2 changed files with 2 additions and 2 deletions
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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 0.00001 T 5 1 1 T F 1024 0.00001 T 5 1 1 F F
# MP: # MP:
# CC: maxSCF thresh DIIS n_diis # CC: maxSCF thresh DIIS n_diis

2
src/GW/regularized_renormalization_factor.f90
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@ -73,7 +73,7 @@ subroutine regularized_renormalization_factor(COHSEX,eta,nBas,nC,nO,nV,nR,nS,e,O
fk = (1d0 - exp(-kappa*abs(eps)))**2/eps fk = (1d0 - exp(-kappa*abs(eps)))**2/eps
dfk = - 1d0/eps + 2d0*kappa*exp(-kappa*abs(eps))/(1d0 - exp(-kappa*abs(eps))) dfk = - 1d0/eps + 2d0*kappa*exp(-kappa*abs(eps))/(1d0 - exp(-kappa*abs(eps)))
dfk = dfk*fk dfk = dfk*fk
Z(p) = Z(p) - 2d0*rho(p,a,jb)**2*(eps/(eps**2 + eta**2))**2 Z(p) = Z(p) - 2d0*rho(p,a,jb)**2*dfk
end do end do
end do end do
end do end do