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mirror of https://github.com/pfloos/quack synced 2025-05-06 15:14:55 +02:00
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debugged g0f2

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Loris Burth 2025-04-14 14:30:55 +02:00
parent 342d3712bb
commit 9f12b41723
3 changed files with 6 additions and 9 deletions
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5
src/GF/complex_cRGF2_self_energy_diag.f90
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@ -44,7 +44,6 @@ subroutine complex_cRGF2_self_energy_diag(eta,nBas,nC,nO,nV,nR,Re_e,Im_e,ERI,Re_
! Compute GF2 self-energy ! Compute GF2 self-energy
write(*,*) "DEBUGGING CHANGE BACK"
do p=nC+1,nBas-nR do p=nC+1,nBas-nR
do i=nC+1,nO do i=nC+1,nO
@ -53,7 +52,7 @@ write(*,*) "DEBUGGING CHANGE BACK"
eps = Re_e(p) + Re_e(a) - Re_e(i) - Re_e(j) 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) num = (2d0*ERI(p,a,i,j) - 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) 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) Re_SigC(p) = Re_SigC(p) + real(z_dummy)
Im_SigC(p) = Im_SigC(p) + aimag(z_dummy) Im_SigC(p) = Im_SigC(p) + aimag(z_dummy)
@ -74,7 +73,7 @@ write(*,*) "DEBUGGING CHANGE BACK"
eps = Re_e(p) + Re_e(i) - Re_e(a) - Re_e(b) eps = Re_e(p) + Re_e(i) - Re_e(a) - Re_e(b)
eta_tilde = eta + Im_e(p) - Im_e(a) - Im_e(b) + Im_e(i) eta_tilde = eta + Im_e(p) - Im_e(a) - Im_e(b) + Im_e(i)
num = (2d0*ERI(p,i,a,b) - 0*ERI(p,i,b,a))*ERI(p,i,a,b) num = (2d0*ERI(p,i,a,b) - ERI(p,i,b,a))*ERI(p,i,a,b)
z_dummy = num*cmplx(eps/(eps**2 + eta_tilde**2),-eta_tilde/(eps**2 + eta_tilde**2),kind=8) 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) Re_SigC(p) = Re_SigC(p) + real(z_dummy)

5
src/GF/complex_cRGF_SigC_dSigC.f90
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@ -42,7 +42,6 @@ subroutine complex_cRGF_SigC_dSigC(p,eta,nBas,nC,nO,nV,nR,Re_w,Im_w,Re_e,Im_e,ER
! Compute GF2 self-energy ! Compute GF2 self-energy
write(*,*) "DEbugging change back"
do i=nC+1,nO do i=nC+1,nO
do j=nC+1,nO do j=nC+1,nO
@ -50,7 +49,7 @@ write(*,*) "DEbugging change back"
eps = Re_w + Re_e(a) - Re_e(i) - Re_e(j) 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) num = (2d0*ERI(p,a,i,j) - 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) 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) Re_SigC = Re_SigC + real(z_dummy)
Im_SigC = Im_SigC + aimag(z_dummy) Im_SigC = Im_SigC + aimag(z_dummy)
@ -69,7 +68,7 @@ write(*,*) "DEbugging change back"
eps = Re_w + Re_e(i) - Re_e(a) - Re_e(b) eps = Re_w + Re_e(i) - Re_e(a) - Re_e(b)
eta_tilde = eta + Im_w - Im_e(a) - Im_e(b) + Im_e(i) eta_tilde = eta + Im_w - Im_e(a) - Im_e(b) + Im_e(i)
num = (2d0*ERI(p,i,a,b) - 0*ERI(p,i,b,a))*ERI(p,i,a,b) num = (2d0*ERI(p,i,a,b) - ERI(p,i,b,a))*ERI(p,i,a,b)
z_dummy = num*cmplx(eps/(eps**2 + eta_tilde**2),-eta_tilde/(eps**2 + eta_tilde**2),kind=8) 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) Re_SigC = Re_SigC + real(z_dummy)

5
src/GW/complex_cRG0W0.f90
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@ -113,9 +113,8 @@ subroutine complex_cRG0W0(dotest,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,
! Compute screening ! ! Compute screening !
!-------------------! !-------------------!
write(*,*) "DEBUGGING CHANGE CODE BACK" call complex_phRLR_A(isp_W,dRPA_W,nOrb,nC,nO,nV,nR,nS,1d0,eHF,ERI,Aph)
call complex_phRLR_A(isp_W,dRPA_W,nOrb,nC,nO,nV,nR,nS,0d0,eHF,ERI,Aph) if(.not.TDA_W) call complex_phRLR_B(isp_W,dRPA_W,nOrb,nC,nO,nV,nR,nS,1d0,ERI,Bph)
if(.not.TDA_W) call complex_phRLR_B(isp_W,dRPA_W,nOrb,nC,nO,nV,nR,nS,0d0,ERI,Bph)
call complex_phRLR(TDA_W,nS,Aph,Bph,EcRPA,Om,XpY,XmY) call complex_phRLR(TDA_W,nS,Aph,Bph,EcRPA,Om,XpY,XmY)
Re_Om(:) = real(Om(:)) Re_Om(:) = real(Om(:))