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mirror of https://github.com/pfloos/quack synced 2025-05-06 15:14:55 +02:00
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fixed root real part in complex root search of G0W0

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This commit is contained in:
Loris Burth 2025-04-03 20:56:58 +02:00
parent 99f26ceca3
commit 8e057060e6
2 changed files with 4 additions and 3 deletions
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2
src/GW/complex_RGW_QP_graph.f90
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@ -68,7 +68,7 @@ subroutine complex_RGW_QP_graph(doSRG,eta,flow,nBas,nC,nO,nV,nR,nS,Re_eHF,Im_eHF
call complex_RGW_SigC_dSigC(p,eta,nBas,nC,nO,nV,nR,nS,&
Re_w,Im_w,Re_eOld,Im_eOld,Om,rho,&
Re_SigC,Im_SigC,Re_dSigC,Im_dSigC)
Re_f = Re_w - Re_eHF(p) - Re_SigC
Im_f = Im_w - Im_eHF(p) - Im_SigC
Re_df = (1d0 - Re_dSigC)/((1d0 - Re_dSigC)**2 + Im_dSigC**2)

5
src/GW/complex_RGW_SigC_dSigC.f90
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@ -54,7 +54,8 @@ subroutine complex_RGW_SigC_dSigC(p,eta,nBas,nC,nO,nV,nR,nS,Re_w,Im_w,Re_e,Im_e,
eta_tilde = eta - Im_w + Im_e(i) - aimag(Om(m))
num = 2d0*rho(p,i,m)**2
tmp = num*cmplx(eps/(eps**2 + eta_tilde**2),eta_tilde/(eps**2 + eta_tilde**2),kind=8)
tmp = num*cmplx(eps/(eps**2 + eta_tilde**2),&
eta_tilde/(eps**2 + eta_tilde**2),kind=8)
Re_SigC = Re_SigC + real(tmp)
Im_SigC = Im_SigC + aimag(tmp)
@ -69,7 +70,7 @@ subroutine complex_RGW_SigC_dSigC(p,eta,nBas,nC,nO,nV,nR,nS,Re_w,Im_w,Re_e,Im_e,
do a=nO+1,nBas-nR
do m=1,nS
eps = Re_w + Re_e(a) - real(Om(m))
eps = Re_w - Re_e(a) - real(Om(m))
eta_tilde = eta + Im_w - Im_e(a) - aimag(Om(m))
num = 2d0*rho(p,a,m)**2