diff --git a/src/GF/complex_cRGF2_self_energy_diag.f90 b/src/GF/complex_cRGF2_self_energy_diag.f90 index e743abd..98a263e 100644 --- a/src/GF/complex_cRGF2_self_energy_diag.f90 +++ b/src/GF/complex_cRGF2_self_energy_diag.f90 @@ -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 -write(*,*) "DEBUGGING CHANGE BACK" do p=nC+1,nBas-nR 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) 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) Re_SigC(p) = Re_SigC(p) + real(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) 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) Re_SigC(p) = Re_SigC(p) + real(z_dummy) diff --git a/src/GF/complex_cRGF_SigC_dSigC.f90 b/src/GF/complex_cRGF_SigC_dSigC.f90 index 396cab5..a9c2864 100644 --- a/src/GF/complex_cRGF_SigC_dSigC.f90 +++ b/src/GF/complex_cRGF_SigC_dSigC.f90 @@ -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 -write(*,*) "DEbugging change back" do i=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) 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) Re_SigC = Re_SigC + real(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) 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) Re_SigC = Re_SigC + real(z_dummy) diff --git a/src/GW/complex_cRG0W0.f90 b/src/GW/complex_cRG0W0.f90 index 4050d36..54aaa6f 100644 --- a/src/GW/complex_cRG0W0.f90 +++ b/src/GW/complex_cRG0W0.f90 @@ -113,9 +113,8 @@ subroutine complex_cRG0W0(dotest,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2, ! Compute screening ! !-------------------! - 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_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) call complex_phRLR(TDA_W,nS,Aph,Bph,EcRPA,Om,XpY,XmY) Re_Om(:) = real(Om(:))