diff --git a/mol/LiF.xyz b/mol/LiF.xyz index b41b2e2..ebbfdec 100644 --- a/mol/LiF.xyz +++ b/mol/LiF.xyz @@ -1,4 +1,4 @@ 2 Li 0.0000 0.0000 0.0000 -F 0.0000 0.0000 1.5732438 +F 0.0000 0.0000 1.57688442817 diff --git a/src/GW/RGW_phBSE_static_kernel_A.f90 b/src/GW/RGW_phBSE_static_kernel_A.f90 index dc7434e..cea3754 100644 --- a/src/GW/RGW_phBSE_static_kernel_A.f90 +++ b/src/GW/RGW_phBSE_static_kernel_A.f90 @@ -46,8 +46,7 @@ subroutine RGW_phBSE_static_kernel_A(eta,nBas,nC,nO,nV,nR,nS,lambda,ERI,Om,rho,K chi = chi + rho(i,j,kc)*rho(a,b,kc)*Om(kc)/eps end do -! KA(ia,jb) = 4d0*chi - KA(ia,jb) = 4d0*lambda*chi + KA(ia,jb) = 4d0*lambda**2*chi end do end do diff --git a/src/GW/RGW_phBSE_static_kernel_B.f90 b/src/GW/RGW_phBSE_static_kernel_B.f90 index e98c790..708741d 100644 --- a/src/GW/RGW_phBSE_static_kernel_B.f90 +++ b/src/GW/RGW_phBSE_static_kernel_B.f90 @@ -46,8 +46,7 @@ subroutine RGW_phBSE_static_kernel_B(eta,nBas,nC,nO,nV,nR,nS,lambda,ERI,Om,rho,K chi = chi + rho(i,b,kc)*rho(a,j,kc)*Om(kc)/eps end do -! KB(ia,jb) = 4d0*chi - KB(ia,jb) = 4d0*lambda*chi + KB(ia,jb) = 4d0*lambda**2*chi end do end do