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add renormalization factor

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This commit is contained in:
Antoine Marie 2025-03-31 16:18:56 +02:00
parent a45f109a96
commit 014a6adcfe
2 changed files with 19 additions and 3 deletions
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2
src/Parquet/GParquet.f90
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@ -497,7 +497,7 @@ subroutine GParquet(max_it_1b,conv_1b,max_it_2b,conv_2b,nOrb,nC,nO,nV,nR,nS,eHF,
err_1b = maxval(abs(eOld - eQP))
eOld(:) = eQP(:)
write(*,'(A50,1X,F9.5,A8)') 'Error for one-body iteration =', err_1b
call wall_time(end_1b)
t_1b = end_1b - start_1b
write(*,'(A50,1X,F9.3,A8)') 'Wall time for one-body iteration =',t_1b,' seconds'

20
src/Parquet/G_irred_Parquet_self_energy.f90
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@ -47,7 +47,7 @@ subroutine G_Parquet_self_energy(eta,nOrb,nC,nO,nV,nR,nS,nOO,nVV,eQP,ERI,&
eps = eQP(p) + eQP(a) - eQP(i) - eQP(j)
reg = (1d0 - exp(- 2d0 * eta * eps * eps))
num = 0.5d0*(ERI(p,a,i,j) - ERI(p,a,j,i))**2
num = 0.5d0*(ERI(p,a,j,i) - ERI(p,a,i,j))**2
SigC(p) = SigC(p) + num*reg/eps
Z(p) = Z(p) - num*reg/eps**2
@ -62,7 +62,7 @@ subroutine G_Parquet_self_energy(eta,nOrb,nC,nO,nV,nR,nS,nOO,nVV,eQP,ERI,&
eps = eQP(p) + eQP(i) - eQP(a) - eQP(b)
reg = (1d0 - exp(- 2d0 * eta * eps * eps))
num = 0.5d0*(ERI(p,i,a,b) - ERI(p,i,b,a))**2
num = 0.5d0*(ERI(p,i,b,a) - ERI(p,i,a,b))**2
SigC(p) = SigC(p) + num*reg/eps
Z(p) = Z(p) - num*reg/eps**2
@ -93,6 +93,7 @@ subroutine G_Parquet_self_energy(eta,nOrb,nC,nO,nV,nR,nS,nOO,nVV,eQP,ERI,&
reg2 = (1d0 - exp(- 2d0 * eta * dem2 * dem2))
SigC(p) = SigC(p) - num * (reg1/dem1) * (reg2/dem2)
Z(p) = Z(p) + num * (reg1/dem1) * (reg2/dem2/dem2)
num = ERI(p,a,j,i) * &
(eh_rho(j,p,n) * eh_rho(i,a,n) - eh_rho(j,a,n) * eh_rho(i,p,n))
@ -103,6 +104,7 @@ subroutine G_Parquet_self_energy(eta,nOrb,nC,nO,nV,nR,nS,nOO,nVV,eQP,ERI,&
reg2 = (1d0 - exp(- 2d0 * eta * dem2 * dem2))
SigC(p) = SigC(p) + num * (reg1/dem1) * (reg2/dem2)
Z(p) = Z(p) - num * (reg1/dem1) * (reg2/dem2/dem2)
num = ERI(p,i,j,a) * &
(eh_rho(j,p,n) * eh_rho(a,i,n) - eh_rho(j,i,n) * eh_rho(a,p,n))
@ -113,6 +115,7 @@ subroutine G_Parquet_self_energy(eta,nOrb,nC,nO,nV,nR,nS,nOO,nVV,eQP,ERI,&
reg2 = (1d0 - exp(- 2d0 * eta * dem2 * dem2))
SigC(p) = SigC(p) - num * (reg1/dem1) * (reg2/dem2)
Z(p) = Z(p) + num * (reg1/dem1) * (reg2/dem2/dem2)
num = ERI(p,a,j,i) * &
(eh_rho(j,p,n) * eh_rho(i,a,n) - eh_rho(j,a,n) * eh_rho(i,p,n))
@ -123,6 +126,7 @@ subroutine G_Parquet_self_energy(eta,nOrb,nC,nO,nV,nR,nS,nOO,nVV,eQP,ERI,&
reg2 = (1d0 - exp(- 2d0 * eta * dem2 * dem2))
SigC(p) = SigC(p) - num * (reg1/dem1) * (reg2/dem2)
Z(p) = Z(p) + num * (reg1/dem1) * (reg2/dem2/dem2)
end do ! j
!3p2h
@ -136,6 +140,7 @@ subroutine G_Parquet_self_energy(eta,nOrb,nC,nO,nV,nR,nS,nOO,nVV,eQP,ERI,&
reg2 = (1d0 - exp(- 2d0 * eta * dem2 * dem2))
SigC(p) = SigC(p) - num * (reg1/dem1) * (reg2/dem2)
Z(p) = Z(p) + num * (reg1/dem1) * (reg2/dem2/dem2)
num = ERI(p,i,b,a) * &
(eh_rho(b,p,n) * eh_rho(a,i,n) - eh_rho(b,i,n) * eh_rho(a,p,n))
@ -145,6 +150,7 @@ subroutine G_Parquet_self_energy(eta,nOrb,nC,nO,nV,nR,nS,nOO,nVV,eQP,ERI,&
reg2 = (1d0 - exp(- 2d0 * eta * dem2 * dem2))
SigC(p) = SigC(p) - num * (reg1/dem1) * (reg2/dem2)
Z(p) = Z(p) + num * (reg1/dem1) * (reg2/dem2/dem2)
num = ERI(p,i,b,a) * &
(eh_rho(b,p,n) * eh_rho(a,i,n) - eh_rho(b,i,n) * eh_rho(a,p,n))
@ -155,6 +161,7 @@ subroutine G_Parquet_self_energy(eta,nOrb,nC,nO,nV,nR,nS,nOO,nVV,eQP,ERI,&
reg2 = (1d0 - exp(- 2d0 * eta * dem2 * dem2))
SigC(p) = SigC(p) - num * (reg1/dem1) * (reg2/dem2)
Z(p) = Z(p) + num * (reg1/dem1) * (reg2/dem2/dem2)
num = ERI(p,i,b,a) * &
(eh_rho(b,p,n) * eh_rho(a,i,n) - eh_rho(b,i,n) * eh_rho(a,p,n))
@ -165,6 +172,7 @@ subroutine G_Parquet_self_energy(eta,nOrb,nC,nO,nV,nR,nS,nOO,nVV,eQP,ERI,&
reg2 = (1d0 - exp(- 2d0 * eta * dem2 * dem2))
SigC(p) = SigC(p) + num * (reg1/dem1) * (reg2/dem2)
Z(p) = Z(p) - num * (reg1/dem1) * (reg2/dem2/dem2)
end do ! b
@ -193,6 +201,7 @@ subroutine G_Parquet_self_energy(eta,nOrb,nC,nO,nV,nR,nS,nOO,nVV,eQP,ERI,&
reg2 = (1d0 - exp(- 2d0 * eta * dem2 * dem2))
SigC(p) = SigC(p) - num * (reg1/dem1) * (reg2/dem2)
Z(p) = Z(p) + num * (reg1/dem1) * (reg2/dem2/dem2)
end do ! k
! 3h2p
@ -205,6 +214,7 @@ subroutine G_Parquet_self_energy(eta,nOrb,nC,nO,nV,nR,nS,nOO,nVV,eQP,ERI,&
reg2 = (1d0 - exp(- 2d0 * eta * dem2 * dem2))
SigC(p) = SigC(p) - num * (reg1/dem1) * (reg2/dem2)
Z(p) = Z(p) + num * (reg1/dem1) * (reg2/dem2/dem2)
end do ! a
end do ! n
@ -219,6 +229,7 @@ subroutine G_Parquet_self_energy(eta,nOrb,nC,nO,nV,nR,nS,nOO,nVV,eQP,ERI,&
reg2 = (1d0 - exp(- 2d0 * eta * dem2 * dem2))
SigC(p) = SigC(p) - num * (reg1/dem1) * (reg2/dem2)
Z(p) = Z(p) + num * (reg1/dem1) * (reg2/dem2/dem2)
num = ERI(p,c,i,j) * hh_rho(i,j,n) * hh_rho(p,c,n)
dem1 = hh_Om(n) - eQP(i) - eQP(j)
@ -227,6 +238,7 @@ subroutine G_Parquet_self_energy(eta,nOrb,nC,nO,nV,nR,nS,nOO,nVV,eQP,ERI,&
reg2 = (1d0 - exp(- 2d0 * eta * dem2 * dem2))
SigC(p) = SigC(p) + num * (reg1/dem1) * (reg2/dem2)
Z(p) = Z(p) - num * (reg1/dem1) * (reg2/dem2/dem2)
end do ! c
end do ! n
@ -246,6 +258,7 @@ subroutine G_Parquet_self_energy(eta,nOrb,nC,nO,nV,nR,nS,nOO,nVV,eQP,ERI,&
reg2 = (1d0 - exp(- 2d0 * eta * dem2 * dem2))
SigC(p) = SigC(p) - num * (reg1/dem1) * (reg2/dem2)
Z(p) = Z(p) + num * (reg1/dem1) * (reg2/dem2/dem2)
end do ! c
! 3p2h
@ -258,6 +271,7 @@ subroutine G_Parquet_self_energy(eta,nOrb,nC,nO,nV,nR,nS,nOO,nVV,eQP,ERI,&
reg2 = (1d0 - exp(- 2d0 * eta * dem2 * dem2))
SigC(p) = SigC(p) - num * (reg1/dem1) * (reg2/dem2)
Z(p) = Z(p) + num * (reg1/dem1) * (reg2/dem2/dem2)
end do ! k
end do ! n
@ -272,6 +286,7 @@ subroutine G_Parquet_self_energy(eta,nOrb,nC,nO,nV,nR,nS,nOO,nVV,eQP,ERI,&
reg2 = (1d0 - exp(- 2d0 * eta * dem2 * dem2))
SigC(p) = SigC(p) - num * (reg1/dem1) * (reg2/dem2)
Z(p) = Z(p) + num * (reg1/dem1) * (reg2/dem2/dem2)
num = ERI(p,k,a,b) * ee_rho(a,b,n) * ee_rho(p,k,n)
dem1 = ee_Om(n) - eQP(a) - eQP(b)
@ -280,6 +295,7 @@ subroutine G_Parquet_self_energy(eta,nOrb,nC,nO,nV,nR,nS,nOO,nVV,eQP,ERI,&
reg2 = (1d0 - exp(- 2d0 * eta * dem2 * dem2))
SigC(p) = SigC(p) + num * (reg1/dem1) * (reg2/dem2)
Z(p) = Z(p) - num * (reg1/dem1) * (reg2/dem2/dem2)
end do ! c
end do ! n