From de2c45ab708beded73ced2c01d32d39ad6d13d58 Mon Sep 17 00:00:00 2001 From: Pierre-Francois Loos Date: Fri, 17 Dec 2021 15:42:16 +0100 Subject: [PATCH] fix bug --- input/options | 2 +- src/GW/regularized_renormalization_factor.f90 | 2 +- 2 files changed, 2 insertions(+), 2 deletions(-) diff --git a/input/options b/input/options index e8d2643..066d10c 100644 --- a/input/options +++ b/input/options @@ -1,5 +1,5 @@ # 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: # CC: maxSCF thresh DIIS n_diis diff --git a/src/GW/regularized_renormalization_factor.f90 b/src/GW/regularized_renormalization_factor.f90 index 98f3084..dea118f 100644 --- a/src/GW/regularized_renormalization_factor.f90 +++ b/src/GW/regularized_renormalization_factor.f90 @@ -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 dfk = - 1d0/eps + 2d0*kappa*exp(-kappa*abs(eps))/(1d0 - exp(-kappa*abs(eps))) 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