diff --git a/src/QuAcK/self_energy_correlation.f90 b/src/QuAcK/self_energy_correlation.f90 index 8f78d68..8d42b70 100644 --- a/src/QuAcK/self_energy_correlation.f90 +++ b/src/QuAcK/self_energy_correlation.f90 @@ -13,7 +13,7 @@ subroutine self_energy_correlation(COHSEX,SOSEX,nBas,nC,nO,nV,nR,nS,e,Omega,rho, ! Local variables - integer :: i,j,a,b,x,y,jb + integer :: i,j,a,b,p,x,y,jb double precision :: eps,eta ! Output variables @@ -34,7 +34,7 @@ subroutine self_energy_correlation(COHSEX,SOSEX,nBas,nC,nO,nV,nR,nS,e,Omega,rho, if(COHSEX) then - ! COHSEX: occupied part of the correlation self-energy + ! COHSEX: SEX of the COHSEX correlation self-energy do x=nC+1,nBas-nR do y=nC+1,nBas-nR @@ -43,24 +43,23 @@ subroutine self_energy_correlation(COHSEX,SOSEX,nBas,nC,nO,nV,nR,nS,e,Omega,rho, do j=nC+1,nO do b=nO+1,nBas-nR jb = jb + 1 -! SigC(x,y) = SigC(x,y) + 4d0*rho(x,i,jb)*rho(y,i,jb)/Omega(jb) - SigC(x,y) = SigC(x,y) + 2d0*rho(x,i,jb)*rho(y,i,jb)/Omega(jb) + SigC(x,y) = SigC(x,y) + 4d0*rho(x,i,jb)*rho(y,i,jb)/Omega(jb) enddo enddo enddo enddo enddo - ! COHSEX: virtual part of the correlation self-energy + ! COHSEX: COH part of the COHSEX correlation self-energy do x=nC+1,nBas-nR do y=nC+1,nBas-nR - do a=nO+1,nBas-nR + do p=nC+1,nBas-nR jb = 0 do j=nC+1,nO do b=nO+1,nBas-nR jb = jb + 1 - SigC(x,y) = SigC(x,y) - 2d0*rho(x,a,jb)*rho(y,a,jb)/Omega(jb) + SigC(x,y) = SigC(x,y) - 2d0*rho(x,p,jb)*rho(y,p,jb)/Omega(jb) enddo enddo enddo diff --git a/src/QuAcK/self_energy_correlation_diag.f90 b/src/QuAcK/self_energy_correlation_diag.f90 index ad3f6ef..0430057 100644 --- a/src/QuAcK/self_energy_correlation_diag.f90 +++ b/src/QuAcK/self_energy_correlation_diag.f90 @@ -13,7 +13,7 @@ subroutine self_energy_correlation_diag(COHSEX,SOSEX,nBas,nC,nO,nV,nR,nS,e,Omega ! Local variables - integer :: i,j,a,b,x,jb + integer :: i,j,a,b,p,x,jb double precision :: eps,eta double precision,external :: SigC_dcgw @@ -35,7 +35,7 @@ subroutine self_energy_correlation_diag(COHSEX,SOSEX,nBas,nC,nO,nV,nR,nS,e,Omega if(COHSEX) then - ! COHSEX: occupied part of the correlation self-energy + ! COHSEX: SEX part of the COHSEX correlation self-energy do x=nC+1,nBas-nR do i=nC+1,nO @@ -43,22 +43,21 @@ subroutine self_energy_correlation_diag(COHSEX,SOSEX,nBas,nC,nO,nV,nR,nS,e,Omega do j=nC+1,nO do b=nO+1,nBas-nR jb = jb + 1 -! SigC(x) = SigC(x) + 4d0*rho(x,i,jb)**2/Omega(jb) - SigC(x) = SigC(x) + 2d0*rho(x,i,jb)**2/Omega(jb) + SigC(x) = SigC(x) + 4d0*rho(x,i,jb)**2/Omega(jb) enddo enddo enddo enddo - ! COHSEX: virtual part of the correlation self-energy + ! COHSEX: COH part of the COHSEX correlation self-energy do x=nC+1,nBas-nR - do a=nO+1,nBas-nR + do p=nC+1,nBas-nR jb = 0 do j=nC+1,nO do b=nO+1,nBas-nR jb = jb + 1 - SigC(x) = SigC(x) - 2d0*rho(x,a,jb)**2/Omega(jb) + SigC(x) = SigC(x) - 2d0*rho(x,p,jb)**2/Omega(jb) enddo enddo enddo