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https://github.com/pfloos/quack
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fix bug in dSigmaC
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1b839647e3
commit
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@ -9,11 +9,11 @@
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# CIS* CIS(D) CID CISD FCI
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F F F F F
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# phRPA* phRPAx* crRPA ppRPA
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F F T F
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F F F F
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# G0F2* evGF2* qsGF2* G0F3 evGF3
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F F F F F
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# G0W0* evGW* qsGW* SRG-qsGW ufG0W0 ufGW
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F F F F F F
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T T T F F F
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# G0T0pp evGTpp qsGTpp G0T0eh evGTeh qsGTeh
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F F F F F F
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# * unrestricted version available
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@ -1,4 +1,4 @@
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double precision function dSigmaC(x,w,eta,nBas,nC,nO,nV,nR,nS,e,Omega,rho,regularize)
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double precision function dSigmaC(p,w,eta,nBas,nC,nO,nV,nR,nS,e,Omega,rho,regularize)
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! Compute the derivative of the correlation part of the self-energy
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@ -7,7 +7,7 @@ double precision function dSigmaC(x,w,eta,nBas,nC,nO,nV,nR,nS,e,Omega,rho,regula
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! Input variables
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integer,intent(in) :: x
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integer,intent(in) :: p
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double precision,intent(in) :: w
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double precision,intent(in) :: eta
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integer,intent(in) :: nBas
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@ -23,7 +23,7 @@ double precision function dSigmaC(x,w,eta,nBas,nC,nO,nV,nR,nS,e,Omega,rho,regula
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! Local variables
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integer :: i,j,a,b,p,jb
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integer :: i,j,a,b,jb
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double precision :: eps
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double precision :: Dpijb,Dpajb
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@ -57,7 +57,7 @@ double precision function dSigmaC(x,w,eta,nBas,nC,nO,nV,nR,nS,e,Omega,rho,regula
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do b=nO+1,nBas-nR
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jb = jb + 1
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eps = w - e(i) + Omega(jb)
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dSigmaC = dSigmaC - 2d0*rho(x,i,jb)**2*(eps**2 - eta**2)/(eps**2 + eta**2)**2
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dSigmaC = dSigmaC - 2d0*rho(p,i,jb)**2*(eps**2 - eta**2)/(eps**2 + eta**2)**2
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enddo
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enddo
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enddo
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@ -69,7 +69,7 @@ double precision function dSigmaC(x,w,eta,nBas,nC,nO,nV,nR,nS,e,Omega,rho,regula
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do b=nO+1,nBas-nR
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jb = jb + 1
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eps = w - e(a) - Omega(jb)
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dSigmaC = dSigmaC - 2d0*rho(x,a,jb)**2*(eps**2 - eta**2)/(eps**2 + eta**2)**2
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dSigmaC = dSigmaC - 2d0*rho(p,a,jb)**2*(eps**2 - eta**2)/(eps**2 + eta**2)**2
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enddo
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enddo
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enddo
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