LCPQ
/
quack
mirror of https://github.com/pfloos/quack
4
1
Fork 0
Code Releases Activity

eta is internal parameter in plots

This commit is contained in:
Pierre-Francois Loos 2023-10-04 08:41:54 +02:00
parent 28e8b5c2cc
commit be16946f90
7 changed files with 23 additions and 11 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

4
input/methods
View File

@ -11,9 +11,9 @@
# phRPA* phRPAx* crRPA ppRPA
F F F F
# G0F2* evGF2* qsGF2* G0F3 evGF3
T F F F F
F F F F F
# G0W0* evGW* qsGW* SRG-qsGW ufG0W0 ufGW
F F F F F F
# G0T0pp* evGTpp* qsGTpp* G0T0eh evGTeh qsGTeh
F F F F F F
T F F F F F
# * unrestricted version available

2
src/GT/G0T0eh.f90
View File

@ -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(nBas,nC,nO,nV,nR,nS,eHF,eHF,Om,rhoL,rhoR)
! Compute the RPA correlation energy based on the G0T0eh quasiparticle energies

2
src/GT/G0T0pp.f90
View File

@ -199,7 +199,7 @@ 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, &
! call GTpp_plot_self_energy(nBas,nC,nO,nV,nR,nOOs,nVVs,nOOt,nVVt,eHF,eGT,Om1s,rho1s,Om2s,rho2s, &
! Om1t,rho1t,Om2t,rho2t)
!----------------------------------------------

8
src/GT/GTeh_plot_self_energy.f90
View File

@ -1,4 +1,4 @@
subroutine GTeh_plot_self_energy(eta,nBas,nC,nO,nV,nR,nS,eHF,eGT,Om,rhoL,rhoR)
subroutine GTeh_plot_self_energy(nBas,nC,nO,nV,nR,nS,eHF,eGT,Om,rhoL,rhoR)
! Dump several GTeh quantities for external plotting
@ -13,7 +13,6 @@ subroutine GTeh_plot_self_energy(eta,nBas,nC,nO,nV,nR,nS,eHF,eGT,Om,rhoL,rhoR)
integer,intent(in) :: nV
integer,intent(in) :: nR
integer,intent(in) :: nS
double precision,intent(in) :: eta
double precision,intent(in) :: eHF(nBas)
double precision,intent(in) :: eGT(nBas)
double precision,intent(in) :: Om(nS)
@ -22,6 +21,7 @@ subroutine GTeh_plot_self_energy(eta,nBas,nC,nO,nV,nR,nS,eHF,eGT,Om,rhoL,rhoR)
! Local variables
double precision :: eta
integer :: p,g
integer :: nGrid
double precision :: wmin,wmax,dw
@ -31,6 +31,10 @@ subroutine GTeh_plot_self_energy(eta,nBas,nC,nO,nV,nR,nS,eHF,eGT,Om,rhoL,rhoR)
double precision,allocatable :: Z(:,:)
double precision,allocatable :: S(:,:)
! Broadening parameter
eta = 0.1d0
! Construct grid
nGrid = 5000

8
src/GT/GTpp_plot_self_energy.f90
View File

@ -1,4 +1,4 @@
subroutine GTpp_plot_self_energy(eta,nBas,nC,nO,nV,nR,nOOs,nVVs,nOOt,nVVt,eHF,eGT,Om1s,rho1s,Om2s,rho2s, &
subroutine GTpp_plot_self_energy(nBas,nC,nO,nV,nR,nOOs,nVVs,nOOt,nVVt,eHF,eGT,Om1s,rho1s,Om2s,rho2s, &
Om1t,rho1t,Om2t,rho2t)
! Dump several GTpp quantities for external plotting
@ -16,7 +16,6 @@ subroutine GTpp_plot_self_energy(eta,nBas,nC,nO,nV,nR,nOOs,nVVs,nOOt,nVVt,eHF,eG
integer,intent(in) :: nOOs,nOOt
integer,intent(in) :: nVVs,nVVt
double precision,intent(in) :: eta
double precision,intent(in) :: eHF(nBas)
double precision,intent(in) :: eGT(nBas)
double precision,intent(in) :: Om1s(nVVs),Om1t(nVVt)
@ -26,6 +25,7 @@ subroutine GTpp_plot_self_energy(eta,nBas,nC,nO,nV,nR,nOOs,nVVs,nOOt,nVVt,eHF,eG
! Local variables
double precision :: eta
integer :: p,g
integer :: nGrid
double precision :: wmin,wmax,dw
@ -35,6 +35,10 @@ subroutine GTpp_plot_self_energy(eta,nBas,nC,nO,nV,nR,nOOs,nVVs,nOOt,nVVt,eHF,eG
double precision,allocatable :: Z(:,:)
double precision,allocatable :: S(:,:)
! Broadening parameter
eta = 0.1d0
! Construct grid
nGrid = 5000

2
src/GW/G0W0.f90
View File

@ -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(nBas,nC,nO,nV,nR,nS,eHF,eHF,Om,rho)
! Compute the RPA correlation energy

8
src/GW/GW_plot_self_energy.f90
View File

@ -1,4 +1,4 @@
subroutine GW_plot_self_energy(eta,nBas,nC,nO,nV,nR,nS,eHF,eGW,Om,rho)
subroutine GW_plot_self_energy(nBas,nC,nO,nV,nR,nS,eHF,eGW,Om,rho)
! Dump several GW quantities for external plotting
@ -13,7 +13,6 @@ subroutine GW_plot_self_energy(eta,nBas,nC,nO,nV,nR,nS,eHF,eGW,Om,rho)
integer,intent(in) :: nV
integer,intent(in) :: nR
integer,intent(in) :: nS
double precision,intent(in) :: eta
double precision,intent(in) :: eHF(nBas)
double precision,intent(in) :: eGW(nBas)
double precision,intent(in) :: Om(nS)
@ -21,6 +20,7 @@ subroutine GW_plot_self_energy(eta,nBas,nC,nO,nV,nR,nS,eHF,eGW,Om,rho)
! Local variables
double precision :: eta
integer :: p,g
integer :: nGrid
double precision :: wmin,wmax,dw
@ -30,6 +30,10 @@ subroutine GW_plot_self_energy(eta,nBas,nC,nO,nV,nR,nS,eHF,eGW,Om,rho)
double precision,allocatable :: Z(:,:)
double precision,allocatable :: S(:,:)
! Broadening parameter
eta = 0.1d0
! Construct grid
nGrid = 5000