mirror of
https://github.com/pfloos/quack
synced 2024-11-03 20:53:53 +01:00
more clean up
This commit is contained in:
parent
a3bff66372
commit
76db32142b
@ -11,9 +11,9 @@
|
||||
# phRPA* phRPAx* crRPA ppRPA
|
||||
F F F F
|
||||
# G0F2* evGF2* qsGF2* G0F3 evGF3
|
||||
F T F F F
|
||||
F F F F F
|
||||
# G0W0* evGW* qsGW* SRG-qsGW ufG0W0 ufGW
|
||||
F F F F F F
|
||||
T F F F F F
|
||||
# G0T0pp* evGTpp* qsGTpp* G0T0eh evGTeh qsGTeh
|
||||
F F F F F F
|
||||
# * unrestricted version available
|
||||
|
@ -9,9 +9,9 @@
|
||||
# GF: maxSCF thresh DIIS n_diis lin eta renorm reg
|
||||
256 0.00001 T 5 F 0.0 0 F
|
||||
# GW: maxSCF thresh DIIS n_diis lin eta TDA_W reg
|
||||
256 0.00001 T 5 F 0.1 F F
|
||||
256 0.00001 T 5 F 0.0 F F
|
||||
# GT: maxSCF thresh DIIS n_diis lin eta TDA_T reg
|
||||
256 0.00001 T 5 F 0.1 F F
|
||||
256 0.00001 T 5 F 0.0 F F
|
||||
# ACFDT: AC Kx XBS
|
||||
F F T
|
||||
# BSE: phBSE phBSE2 ppBSE dBSE dTDA
|
||||
|
@ -152,7 +152,7 @@ subroutine G0T0eh(doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_T,TDA,dBSE,
|
||||
|
||||
end if
|
||||
|
||||
call GTeh_plot_self_energy(eta,nBas,nC,nO,nV,nR,nS,eHF,eHF,Om,rhoL,rhoR)
|
||||
! call GTeh_plot_self_energy(eta,nBas,nC,nO,nV,nR,nS,eHF,eHF,Om,rhoL,rhoR)
|
||||
|
||||
! Compute the RPA correlation energy based on the G0T0eh quasiparticle energies
|
||||
|
||||
|
@ -199,8 +199,8 @@ subroutine G0T0pp(doACFDT,exchange_kernel,doXBS,dophBSE,TDA_T,TDA,dBSE,dTDA,dopp
|
||||
|
||||
end if
|
||||
|
||||
call GTpp_plot_self_energy(eta,nBas,nC,nO,nV,nR,nOOs,nVVs,nOOt,nVVt,eHF,eGT,Om1s,rho1s,Om2s,rho2s, &
|
||||
Om1t,rho1t,Om2t,rho2t)
|
||||
! call GTpp_plot_self_energy(eta,nBas,nC,nO,nV,nR,nOOs,nVVs,nOOt,nVVt,eHF,eGT,Om1s,rho1s,Om2s,rho2s, &
|
||||
! Om1t,rho1t,Om2t,rho2t)
|
||||
|
||||
!----------------------------------------------
|
||||
! Dump results
|
||||
|
@ -144,7 +144,7 @@ subroutine G0W0(doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA,dBSE,dT
|
||||
|
||||
end if
|
||||
|
||||
call GW_plot_self_energy(eta,nBas,nC,nO,nV,nR,nS,eHF,eHF,Om,rho)
|
||||
! call GW_plot_self_energy(eta,nBas,nC,nO,nV,nR,nS,eHF,eHF,Om,rho)
|
||||
|
||||
! Compute the RPA correlation energy
|
||||
|
||||
|
Loading…
Reference in New Issue
Block a user