mirror of
https://github.com/pfloos/quack
synced 2024-12-31 08:36:05 +01:00
add GW+C in evGW
This commit is contained in:
parent
26afce35ca
commit
ff14632ddc
@ -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)
|
||||
|
||||
|
@ -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)
|
||||
|
Loading…
Reference in New Issue
Block a user