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karlsruhe XBS version

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This commit is contained in:
Pierre-Francois Loos 2024-09-10 14:35:45 +02:00
parent 826d80d594
commit 055fd3712a
3 changed files with 3 additions and 5 deletions
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2
mol/LiF.xyz
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@ -1,4 +1,4 @@
2 2
Li 0.0000 0.0000 0.0000 Li 0.0000 0.0000 0.0000
F 0.0000 0.0000 1.5732438 F 0.0000 0.0000 1.57688442817

3
src/GW/RGW_phBSE_static_kernel_A.f90
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@ -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 chi = chi + rho(i,j,kc)*rho(a,b,kc)*Om(kc)/eps
end do end do
! KA(ia,jb) = 4d0*chi KA(ia,jb) = 4d0*lambda**2*chi
KA(ia,jb) = 4d0*lambda*chi
end do end do
end do end do

3
src/GW/RGW_phBSE_static_kernel_B.f90
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@ -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 chi = chi + rho(i,b,kc)*rho(a,j,kc)*Om(kc)/eps
end do end do
! KB(ia,jb) = 4d0*chi KB(ia,jb) = 4d0*lambda**2*chi
KB(ia,jb) = 4d0*lambda*chi
end do end do
end do end do