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debugging g0f2

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This commit is contained in:
Loris Burth 2025-04-14 14:07:18 +02:00
parent 8c2effe214
commit 342d3712bb
7 changed files with 7 additions and 7 deletions
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2
src/GF/cRGF2_Im_SigC.f90
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@ -34,7 +34,7 @@ double precision function cRGF2_Im_SigC(p,Re_w,Im_w,eta,nBas,nC,nO,nV,nR,eHF,e_c
do a=nO+1,nBas-nR
eps = Re_w + eHF(a) - eHF(i) - eHF(j)
eta_tilde = eta - Im_w + e_cap(i) + e_cap(a) - e_cap(j)
eta_tilde = eta - Im_w + e_cap(i) -( e_cap(a) - e_cap(j))
num = (2d0*ERI(p,a,i,j) - ERI(p,a,j,i))*ERI(p,a,i,j)
cRGF2_Im_SigC = cRGF2_Im_SigC + num*eta_tilde/(eps**2 + eta_tilde**2)

2
src/GF/cRGF2_Im_dSigC.f90
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@ -33,7 +33,7 @@ double precision function cRGF2_Im_dSigC(p,Re_w,Im_w,eta,nBas,nC,nO,nV,nR,eHF,e_
do j=nC+1,nO
do a=nO+1,nBas-nR
eps = Re_w + eHF(a) - eHF(i) - eHF(j)
eta_tilde = eta - Im_w + e_cap(i) + e_cap(a) - e_cap(j)
eta_tilde = eta - Im_w + e_cap(i) -( e_cap(a) - e_cap(j))
num = (2d0*ERI(p,a,i,j) - ERI(p,a,j,i))*ERI(p,a,i,j)
cRGF2_Im_dSigC = cRGF2_Im_dSigC - 2d0*num*eps*eta_tilde/(eps**2 + eta_tilde**2)**2
end do

2
src/GF/cRGF2_Re_SigC.f90
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@ -34,7 +34,7 @@ double precision function cRGF2_Re_SigC(p,Re_w,Im_w,eta,nBas,nC,nO,nV,nR,eHF,e_c
do a=nO+1,nBas-nR
eps = Re_w + eHF(a) - eHF(i) - eHF(j)
eta_tilde = eta - Im_w + e_cap(i) + e_cap(a) - e_cap(j)
eta_tilde = eta - Im_w + e_cap(i) -(e_cap(a) - e_cap(j))
num = (2d0*ERI(p,a,i,j) - ERI(p,a,j,i))*ERI(p,a,i,j)
cRGF2_Re_SigC = cRGF2_Re_SigC + num*eps/(eps**2 + eta_tilde**2)
end do

2
src/GF/cRGF2_Re_dSigC.f90
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@ -33,7 +33,7 @@ double precision function cRGF2_Re_dSigC(p,Re_w,Im_w,eta,nBas,nC,nO,nV,nR,eHF,e_
do a=nO+1,nBas-nR
eps = Re_w + eHF(a) - eHF(i) - eHF(j)
eta_tilde = eta - Im_w + e_cap(i) + e_cap(a) - e_cap(j)
eta_tilde = eta - Im_w + e_cap(i) - (e_cap(a) - e_cap(j))
cRGF2_Re_dSigC = cRGF2_Re_dSigC -&
(2d0*ERI(p,a,i,j) - ERI(p,a,j,i))*ERI(p,a,i,j)*(eps**2 - eta_tilde**2)/(eps**2 + eta_tilde**2)**2

2
src/GF/cRGF2_self_energy_diag.f90
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@ -50,7 +50,7 @@ subroutine cRGF2_self_energy_diag(eta,nBas,nC,nO,nV,nR,e,ERI,Re_SigC,Im_SigC,Re_
do a=nO+1,nBas-nR
eps = e(p) + e(a) - e(i) - e(j)
eta_tilde = eta - e_cap(p) + e_cap(i) + e_cap(a) - e_cap(j)
eta_tilde = eta - e_cap(p) + e_cap(i) - (e_cap(a) - e_cap(j))
num = (2d0*ERI(p,a,i,j) - ERI(p,a,j,i))*ERI(p,a,i,j)
Re_SigC(p) = Re_SigC(p) + num*eps/(eps**2 + eta_tilde**2)

2
src/GF/complex_cRGF2_self_energy_diag.f90
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@ -52,7 +52,7 @@ write(*,*) "DEBUGGING CHANGE BACK"
do a=nO+1,nBas-nR
eps = Re_e(p) + Re_e(a) - Re_e(i) - Re_e(j)
eta_tilde = eta - Im_e(p) + Im_e(i) + Im_e(a) - Im_e(j)
eta_tilde = eta - Im_e(p) + Im_e(i) - (Im_e(a) - Im_e(j))
num = (2d0*ERI(p,a,i,j) - 0*ERI(p,a,j,i))*ERI(p,a,i,j)
z_dummy = num*cmplx(eps/(eps**2 + eta_tilde**2),eta_tilde/(eps**2 + eta_tilde**2),kind=8)
Re_SigC(p) = Re_SigC(p) + real(z_dummy)

2
src/GF/complex_cRGF_SigC_dSigC.f90
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@ -49,7 +49,7 @@ write(*,*) "DEbugging change back"
do a=nO+1,nBas-nR
eps = Re_w + Re_e(a) - Re_e(i) - Re_e(j)
eta_tilde = eta - Im_w + Im_e(i) + Im_e(a) - Im_e(j)
eta_tilde = eta - Im_w + Im_e(i) - (Im_e(a) - Im_e(j))
num = (2d0*ERI(p,a,i,j) - 0*ERI(p,a,j,i))*ERI(p,a,i,j)
z_dummy = num*cmplx(eps/(eps**2 + eta_tilde**2),eta_tilde/(eps**2 + eta_tilde**2),kind=8)
Re_SigC = Re_SigC + real(z_dummy)