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quack
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add GW+C in evGW

This commit is contained in:
Pierre-Francois Loos 2024-01-18 17:38:05 +01:00
parent 26afce35ca
commit ff14632ddc
2 changed files with 10 additions and 2 deletions
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6
src/GW/RG0W0.f90
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@ -146,9 +146,11 @@ subroutine RG0W0(dotest,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA
end if
! Cumulant expansion
!--------------------!
! Cumulant expansion !
!--------------------!
call RGWC(dotest,nBas,nC,nO,nR,nS,Om,rho,eHF,eGW,Z)
call RGWC(dotest,nBas,nC,nO,nR,nS,Om,rho,eGW,Z)
! call GW_plot_self_energy(nBas,nC,nO,nV,nR,nS,eHF,eHF,Om,rho)

6
src/GW/evRGW.f90
View File

@ -205,6 +205,12 @@ subroutine evRGW(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dop
end if
!--------------------!
! Cumulant expansion !
!--------------------!
call RGWC(dotest,nBas,nC,nO,nR,nS,Om,rho,eGW,Z)
! Deallocate memory
deallocate(Aph,Bph,eOld,Z,SigC,Om,XpY,XmY,rho,error_diis,e_diis)