PTEROSOR/QuAcK
10
1
Fork 0
mirror of https://github.com/pfloos/quack synced 2025-05-06 23:24:58 +02:00
Code Releases Activity

bug fix in complex evGW

Browse Source
This commit is contained in:
Loris Burth 2025-04-15 15:05:22 +02:00
parent 0130c68d4e
commit 78dea2819a
1 changed files with 4 additions and 4 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

6
src/GW/complex_evRGW.f90
View File

@ -147,7 +147,7 @@ subroutine complex_evRGW(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,d
call complex_RGW_excitation_density(nOrb,nC,nO,nR,nS,ERI,XpY,rho) call complex_RGW_excitation_density(nOrb,nC,nO,nR,nS,ERI,XpY,rho)
! Compute correlation part of the self-energy ! Compute correlation part of the self-energy
! Implement here the srg version if(doSRG) .. complex_RGW_SRG_self_energy_diag
call complex_RGW_self_energy_diag(eta,nBas,nOrb,nC,nO,nV,nR,nS,Re_eGW,Im_eGW,Om,rho,& call complex_RGW_self_energy_diag(eta,nBas,nOrb,nC,nO,nV,nR,nS,Re_eGW,Im_eGW,Om,rho,&
EcGM,Re_SigC,Im_SigC,Re_Z,Im_Z) EcGM,Re_SigC,Im_SigC,Re_Z,Im_Z)
@ -160,7 +160,7 @@ subroutine complex_evRGW(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,d
Re_eGW(:) = Re_eHF(:) + Re_SigC(:) Re_eGW(:) = Re_eHF(:) + Re_SigC(:)
Im_eGW(:) = Im_eHF(:) + Im_SigC(:) Im_eGW(:) = Im_eHF(:) + Im_SigC(:)
eGW = cmplx(Re_eGW + Im_eGW,kind=8) eGW = cmplx(Re_eGW,Im_eGW,kind=8)
else else
write(*,*) ' *** Quasiparticle energies obtained by root search *** ' write(*,*) ' *** Quasiparticle energies obtained by root search *** '
@ -169,7 +169,7 @@ subroutine complex_evRGW(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,d
call complex_RGW_QP_graph(doSRG,eta,flow,nOrb,nC,nO,nV,nR,nS,Re_eHF,Im_eHF,Om,& call complex_RGW_QP_graph(doSRG,eta,flow,nOrb,nC,nO,nV,nR,nS,Re_eHF,Im_eHF,Om,&
rho,Re_eOld,Im_eOld,Re_eOld,Im_eOld,Re_eGW,Im_eGW,Re_Z,Im_Z) rho,Re_eOld,Im_eOld,Re_eOld,Im_eOld,Re_eGW,Im_eGW,Re_Z,Im_Z)
eGW = cmplx(Re_eGW + Im_eGW,kind=8) eGW = cmplx(Re_eGW,Im_eGW,kind=8)
end if end if
! Convergence criteria ! Convergence criteria