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https://github.com/pfloos/quack
synced 2024-08-26 06:01:45 +02:00
problem minus sign solved
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503cd430ae
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96207d9c58
@ -9,11 +9,11 @@
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# CIS CID CISD
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F F F
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# RPA RPAx ppRPA
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F F F
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F T F
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# G0F2 evGF2 G0F3 evGF3
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F F F F
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T F F F
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# G0W0 evGW qsGW
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T F F
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F F F
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# G0T0 evGT qsGT
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F F F
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# MCMP2
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@ -1,5 +1,5 @@
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subroutine Bethe_Salpeter(TDA,singlet_manifold,triplet_manifold,eta, &
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nBas,nC,nO,nV,nR,nS,ERI,eW,eGW,OmRPA,XpY_RPA,XmY_RPA,rho_RPA,EcRPA,EcBSE)
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nBas,nC,nO,nV,nR,nS,ERI,eW,eGW,OmRPA,XpY_RPA,XmY_RPA,rho_RPA,EcRPA,EcBSE)
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! Compute the Bethe-Salpeter excitation energies
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@ -76,24 +76,24 @@ subroutine Bethe_Salpeter_AB_matrix_dynamic(eta,nBas,nC,nO,nV,nR,nS,lambda,eGW,O
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do kc=1,maxS
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eps_Ap = (+ OmBSE - OmRPA(kc) - (eGW(a) - eGW(j)))**2 + eta**2
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eps_Am = (+ OmBSE - OmRPA(kc) - (eGW(a) - eGW(j)))**2 + eta**2
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eps_Am = (- OmBSE - OmRPA(kc) - (eGW(a) - eGW(j)))**2 + eta**2
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chi_Ap = chi_Ap + rho(i,j,kc)*rho(a,b,kc)*(+ OmBSE - OmRPA(kc) - (eGW(a) - eGW(j)))/eps_Ap
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chi_Am = chi_Am + rho(i,j,kc)*rho(a,b,kc)*(+ OmBSE - OmRPA(kc) - (eGW(a) - eGW(j)))/eps_Am
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chi_Am = chi_Am + rho(i,j,kc)*rho(a,b,kc)*(- OmBSE - OmRPA(kc) - (eGW(a) - eGW(j)))/eps_Am
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eps_Ap = (+ OmBSE - OmRPA(kc) - (eGW(b) - eGW(i)))**2 + eta**2
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eps_Am = (+ OmBSE - OmRPA(kc) - (eGW(b) - eGW(i)))**2 + eta**2
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eps_Am = (- OmBSE - OmRPA(kc) - (eGW(b) - eGW(i)))**2 + eta**2
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chi_Ap = chi_Ap + rho(i,j,kc)*rho(a,b,kc)*(+ OmBSE - OmRPA(kc) - (eGW(b) - eGW(i)))/eps_Ap
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chi_Am = chi_Am + rho(i,j,kc)*rho(a,b,kc)*(+ OmBSE - OmRPA(kc) - (eGW(b) - eGW(i)))/eps_Am
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chi_Am = chi_Am + rho(i,j,kc)*rho(a,b,kc)*(- OmBSE - OmRPA(kc) - (eGW(b) - eGW(i)))/eps_Am
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eps_Bp = (+ OmBSE - OmRPA(kc) - (eGW(a) - eGW(b)))**2 + eta**2
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eps_Bm = (+ OmBSE - OmRPA(kc) - (eGW(a) - eGW(b)))**2 + eta**2
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eps_Bm = (- OmBSE - OmRPA(kc) - (eGW(a) - eGW(b)))**2 + eta**2
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chi_Bp = chi_Bp + rho(i,b,kc)*rho(a,j,kc)*(+ OmBSE - OmRPA(kc) - (eGW(a) - eGW(b)))/eps_Bp
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chi_Bm = chi_Bm + rho(i,b,kc)*rho(a,j,kc)*(+ OmBSE - OmRPA(kc) - (eGW(a) - eGW(b)))/eps_Bm
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chi_Bm = chi_Bm + rho(i,b,kc)*rho(a,j,kc)*(- OmBSE - OmRPA(kc) - (eGW(a) - eGW(b)))/eps_Bm
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eps_Bp = (+ OmBSE - OmRPA(kc) - (eGW(j) - eGW(i)))**2 + eta**2
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eps_Bm = (+ OmBSE - OmRPA(kc) - (eGW(j) - eGW(i)))**2 + eta**2
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eps_Bm = (- OmBSE - OmRPA(kc) - (eGW(j) - eGW(i)))**2 + eta**2
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chi_Bp = chi_Bp + rho(i,b,kc)*rho(a,j,kc)*(+ OmBSE - OmRPA(kc) - (eGW(j) - eGW(i)))/eps_Bp
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chi_Bm = chi_Bm + rho(i,b,kc)*rho(a,j,kc)*(+ OmBSE - OmRPA(kc) - (eGW(j) - eGW(i)))/eps_Bm
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chi_Bm = chi_Bm + rho(i,b,kc)*rho(a,j,kc)*(- OmBSE - OmRPA(kc) - (eGW(j) - eGW(i)))/eps_Bm
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enddo
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@ -59,32 +59,32 @@ subroutine Bethe_Salpeter_ZAB_matrix_dynamic(eta,nBas,nC,nO,nV,nR,nS,lambda,eGW,
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do kc=1,maxS
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eps_Ap = (+ OmBSE - OmRPA(kc) - (eGW(a) - eGW(j)))**2 + eta**2
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eps_Am = (+ OmBSE - OmRPA(kc) - (eGW(a) - eGW(j)))**2 + eta**2
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eps_Am = (- OmBSE - OmRPA(kc) - (eGW(a) - eGW(j)))**2 + eta**2
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chi_Ap = chi_Ap + rho(i,j,kc)*rho(a,b,kc)*((+ OmBSE - OmRPA(kc) - (eGW(a) - eGW(j)))/eps_Ap)**2
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chi_Am = chi_Am + rho(i,j,kc)*rho(a,b,kc)*((+ OmBSE - OmRPA(kc) - (eGW(a) - eGW(j)))/eps_Am)**2
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chi_Am = chi_Am + rho(i,j,kc)*rho(a,b,kc)*((- OmBSE - OmRPA(kc) - (eGW(a) - eGW(j)))/eps_Am)**2
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eps_Ap = (+ OmBSE - OmRPA(kc) - (eGW(b) - eGW(i)))**2 + eta**2
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eps_Am = (+ OmBSE - OmRPA(kc) - (eGW(b) - eGW(i)))**2 + eta**2
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eps_Am = (- OmBSE - OmRPA(kc) - (eGW(b) - eGW(i)))**2 + eta**2
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chi_Ap = chi_Ap + rho(i,j,kc)*rho(a,b,kc)*((+ OmBSE - OmRPA(kc) - (eGW(b) - eGW(i)))/eps_Ap)**2
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chi_Am = chi_Am + rho(i,j,kc)*rho(a,b,kc)*((+ OmBSE - OmRPA(kc) - (eGW(b) - eGW(i)))/eps_Am)**2
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chi_Am = chi_Am + rho(i,j,kc)*rho(a,b,kc)*((- OmBSE - OmRPA(kc) - (eGW(b) - eGW(i)))/eps_Am)**2
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eps_Bp = (+ OmBSE - OmRPA(kc) - (eGW(a) - eGW(b)))**2 + eta**2
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eps_Bm = (+ OmBSE - OmRPA(kc) - (eGW(a) - eGW(b)))**2 + eta**2
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eps_Bm = (- OmBSE - OmRPA(kc) - (eGW(a) - eGW(b)))**2 + eta**2
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chi_Bp = chi_Bp + rho(i,b,kc)*rho(a,j,kc)*((+ OmBSE - OmRPA(kc) - (eGW(a) - eGW(b)))/eps_Bp)**2
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chi_Bm = chi_Bm + rho(i,b,kc)*rho(a,j,kc)*((+ OmBSE - OmRPA(kc) - (eGW(a) - eGW(b)))/eps_Bm)**2
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chi_Bm = chi_Bm + rho(i,b,kc)*rho(a,j,kc)*((- OmBSE - OmRPA(kc) - (eGW(a) - eGW(b)))/eps_Bm)**2
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eps_Bp = (+ OmBSE - OmRPA(kc) - (eGW(j) - eGW(i)))**2 + eta**2
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eps_Bm = (+ OmBSE - OmRPA(kc) - (eGW(j) - eGW(i)))**2 + eta**2
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eps_Bm = (- OmBSE - OmRPA(kc) - (eGW(j) - eGW(i)))**2 + eta**2
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chi_Bp = chi_Bp + rho(i,b,kc)*rho(a,j,kc)*((+ OmBSE - OmRPA(kc) - (eGW(j) - eGW(i)))/eps_Bp)**2
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chi_Bm = chi_Bm + rho(i,b,kc)*rho(a,j,kc)*((+ OmBSE - OmRPA(kc) - (eGW(j) - eGW(i)))/eps_Bm)**2
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chi_Bm = chi_Bm + rho(i,b,kc)*rho(a,j,kc)*((- OmBSE - OmRPA(kc) - (eGW(j) - eGW(i)))/eps_Bm)**2
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enddo
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ZAp(ia,jb) = ZAp(ia,jb) + 2d0*lambda*chi_Ap
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ZAm(ia,jb) = ZAm(ia,jb) + 2d0*lambda*chi_Am
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ZAm(ia,jb) = ZAm(ia,jb) - 2d0*lambda*chi_Am
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ZBp(ia,jb) = ZBp(ia,jb) + 2d0*lambda*chi_Bp
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ZBm(ia,jb) = ZBm(ia,jb) + 2d0*lambda*chi_Bm
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ZBm(ia,jb) = ZBm(ia,jb) - 2d0*lambda*chi_Bm
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enddo
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enddo
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@ -1,4 +1,4 @@
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subroutine G0F2(linearize,nBas,nC,nO,nV,nR,V,e0)
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subroutine G0F2(BSE,TDA,singlet_manifold,triplet_manifold,linearize,eta,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF)
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! Perform a one-shot second-order Green function calculation
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@ -7,19 +7,28 @@ subroutine G0F2(linearize,nBas,nC,nO,nV,nR,V,e0)
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! Input variables
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logical,intent(in) :: BSE
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logical,intent(in) :: TDA
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logical,intent(in) :: singlet_manifold
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logical,intent(in) :: triplet_manifold
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logical,intent(in) :: linearize
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double precision,intent(in) :: eta
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integer,intent(in) :: nBas
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integer,intent(in) :: nO
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integer,intent(in) :: nC
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integer,intent(in) :: nV
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integer,intent(in) :: nR
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double precision,intent(in) :: e0(nBas)
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double precision,intent(in) :: V(nBas,nBas,nBas,nBas)
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integer,intent(in) :: nS
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double precision,intent(in) :: ENuc
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double precision,intent(in) :: ERHF
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double precision,intent(in) :: eHF(nBas)
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double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
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! Local variables
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double precision :: eps
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double precision :: VV
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double precision :: V
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double precision :: EcBSE(nspin)
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double precision,allocatable :: eGF2(:)
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double precision,allocatable :: Sig(:)
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double precision,allocatable :: Z(:)
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@ -55,10 +64,10 @@ subroutine G0F2(linearize,nBas,nC,nO,nV,nR,V,e0)
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do j=nC+1,nO
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do a=nO+1,nBas-nR
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eps = e0(p) + e0(a) - e0(i) - e0(j)
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VV = (2d0*V(p,a,i,j) - V(p,a,j,i))*V(p,a,i,j)
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Sig(p) = Sig(p) + VV/eps
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Z(p) = Z(p) + VV/eps**2
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eps = eHF(p) + eHF(a) - eHF(i) - eHF(j)
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V = (2d0*ERI(p,a,i,j) - ERI(p,a,j,i))*ERI(p,a,i,j)
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Sig(p) = Sig(p) + V/eps
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Z(p) = Z(p) + V/eps**2
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end do
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end do
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@ -70,10 +79,10 @@ subroutine G0F2(linearize,nBas,nC,nO,nV,nR,V,e0)
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do a=nO+1,nBas-nR
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do b=nO+1,nBas-nR
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eps = e0(p) + e0(i) - e0(a) - e0(b)
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VV = (2d0*V(p,i,a,b) - V(p,i,b,a))*V(p,i,a,b)
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Sig(p) = Sig(p) + VV/eps
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Z(p) = Z(p) + VV/eps**2
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eps = eHF(p) + eHF(i) - eHF(a) - eHF(b)
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V = (2d0*ERI(p,i,a,b) - ERI(p,i,b,a))*ERI(p,i,a,b)
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Sig(p) = Sig(p) + V/eps
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Z(p) = Z(p) + V/eps**2
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end do
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end do
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@ -84,16 +93,69 @@ subroutine G0F2(linearize,nBas,nC,nO,nV,nR,V,e0)
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if(linearize) then
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eGF2(:) = e0(:) + Z(:)*Sig(:)
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eGF2(:) = eHF(:) + Z(:)*Sig(:)
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else
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eGF2(:) = e0(:) + Sig(:)
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eGF2(:) = eHF(:) + Sig(:)
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end if
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! Print results
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call print_G0F2(nBas,nO,e0,Sig,eGF2,Z)
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call print_G0F2(nBas,nO,eHF,Sig,eGF2,Z)
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! Perform BSE2 calculation
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if(BSE) then
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call BSE2(TDA,singlet_manifold,triplet_manifold,eta,nBas,nC,nO,nV,nR,nS,ERI,eHF,eGF2,EcBSE)
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write(*,*)
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write(*,*)'-------------------------------------------------------------------------------'
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write(*,'(2X,A50,F20.10)') 'Tr@BSE2@G0F correlation energy (singlet) =',EcBSE(1)
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write(*,'(2X,A50,F20.10)') 'Tr@BSE2@G0F correlation energy (triplet) =',EcBSE(2)
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write(*,'(2X,A50,F20.10)') 'Tr@BSE2@G0F correlation energy =',EcBSE(1) + EcBSE(2)
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write(*,'(2X,A50,F20.10)') 'Tr@BSE2@G0F total energy =',ENuc + ERHF + EcBSE(1) + EcBSE(2)
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write(*,*)'-------------------------------------------------------------------------------'
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write(*,*)
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! Compute the BSE correlation energy via the adiabatic connection
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! if(doACFDT) then
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! write(*,*) '------------------------------------------------------'
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! write(*,*) 'Adiabatic connection version of BSE correlation energy'
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! write(*,*) '------------------------------------------------------'
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! write(*,*)
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! if(doXBS) then
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! write(*,*) '*** scaled screening version (XBS) ***'
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! write(*,*)
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! end if
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! call ACFDT(exchange_kernel,doXBS,.true.,TDA,BSE,singlet_manifold,triplet_manifold,eta, &
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! nBas,nC,nO,nV,nR,nS,ERI,eHF,eGW,Omega,XpY,XmY,rho,EcAC)
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! if(exchange_kernel) then
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!
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! EcAC(1) = 0.5d0*EcAC(1)
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! EcAC(2) = 1.5d0*EcAC(1)
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!
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! end if
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! write(*,*)
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! write(*,*)'-------------------------------------------------------------------------------'
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! write(*,'(2X,A50,F20.10)') 'AC@BSE@G0W0 correlation energy (singlet) =',EcAC(1)
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! write(*,'(2X,A50,F20.10)') 'AC@BSE@G0W0 correlation energy (triplet) =',EcAC(2)
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! write(*,'(2X,A50,F20.10)') 'AC@BSE@G0W0 correlation energy =',EcAC(1) + EcAC(2)
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! write(*,'(2X,A50,F20.10)') 'AC@BSE@G0W0 total energy =',ENuc + ERHF + EcAC(1) + EcAC(2)
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! write(*,*)'-------------------------------------------------------------------------------'
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! write(*,*)
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! end if
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end if
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end subroutine G0F2
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@ -601,7 +601,8 @@ program QuAcK
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if(doG0F2) then
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call cpu_time(start_GF2)
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call G0F2(linGF,nBas,nC(1),nO(1),nV(1),nR(1),ERI_MO,eHF)
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call G0F2(BSE,TDA,singlet_manifold,triplet_manifold,linGF, &
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eta,nBas,nC(1),nO(1),nV(1),nR(1),nS(1),ENuc,ERHF,ERI_MO,eHF)
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call cpu_time(end_GF2)
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t_GF2 = end_GF2 - start_GF2
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@ -617,7 +618,8 @@ program QuAcK
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if(doevGF2) then
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call cpu_time(start_GF2)
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call evGF2(maxSCF_GF,thresh_GF,n_diis_GF,linGF,nBas,nC(1),nO(1),nV(1),nR(1),ERI_MO,eHF)
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call evGF2(BSE,TDA,maxSCF_GF,thresh_GF,n_diis_GF,singlet_manifold,triplet_manifold,linGF, &
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eta,nBas,nC(1),nO(1),nV(1),nR(1),nS(1),ENuc,ERHF,ERI_MO,eHF)
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call cpu_time(end_GF2)
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t_GF2 = end_GF2 - start_GF2
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@ -1,4 +1,5 @@
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subroutine evGF2(maxSCF,thresh,max_diis,linearize,nBas,nC,nO,nV,nR,V,e0)
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subroutine evGF2(BSE,TDA,maxSCF,thresh,max_diis,singlet_manifold,triplet_manifold,linearize, &
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eta,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,V,e0)
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! Perform eigenvalue self-consistent second-order Green function calculation
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@ -7,15 +8,23 @@ subroutine evGF2(maxSCF,thresh,max_diis,linearize,nBas,nC,nO,nV,nR,V,e0)
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! Input variables
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logical,intent(in) :: BSE
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logical,intent(in) :: TDA
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integer,intent(in) :: maxSCF
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double precision,intent(in) :: thresh
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integer,intent(in) :: max_diis
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logical,intent(in) :: singlet_manifold
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logical,intent(in) :: triplet_manifold
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logical,intent(in) :: linearize
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double precision,intent(in) :: eta
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integer,intent(in) :: nBas
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integer,intent(in) :: nO
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integer,intent(in) :: nC
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integer,intent(in) :: nV
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integer,intent(in) :: nR
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integer,intent(in) :: nS
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double precision,intent(in) :: ENuc
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double precision,intent(in) :: ERHF
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double precision,intent(in) :: e0(nBas)
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double precision,intent(in) :: V(nBas,nBas,nBas,nBas)
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