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debugging

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This commit is contained in:
Loris Burth 2025-04-14 11:37:34 +02:00
parent 275de5f98e
commit 8c2effe214
3 changed files with 9 additions and 6 deletions
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5
src/GF/complex_cRGF2_self_energy_diag.f90
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@ -44,6 +44,7 @@ subroutine complex_cRGF2_self_energy_diag(eta,nBas,nC,nO,nV,nR,Re_e,Im_e,ERI,Re_
! Compute GF2 self-energy
write(*,*) "DEBUGGING CHANGE BACK"
do p=nC+1,nBas-nR
do i=nC+1,nO
@ -52,7 +53,7 @@ subroutine complex_cRGF2_self_energy_diag(eta,nBas,nC,nO,nV,nR,Re_e,Im_e,ERI,Re_
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)
num = (2d0*ERI(p,a,i,j) - ERI(p,a,j,i))*ERI(p,a,i,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)
Im_SigC(p) = Im_SigC(p) + aimag(z_dummy)
@ -73,7 +74,7 @@ subroutine complex_cRGF2_self_energy_diag(eta,nBas,nC,nO,nV,nR,Re_e,Im_e,ERI,Re_
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)
num = (2d0*ERI(p,i,a,b) - ERI(p,i,b,a))*ERI(p,i,a,b)
num = (2d0*ERI(p,i,a,b) - 0*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)
Re_SigC(p) = Re_SigC(p) + real(z_dummy)

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

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