diff --git a/input/methods b/input/methods index 6f03458..cc87fea 100644 --- a/input/methods +++ b/input/methods @@ -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 diff --git a/src/GT/G0T0eh.f90 b/src/GT/G0T0eh.f90 index ee6ce17..055144e 100644 --- a/src/GT/G0T0eh.f90 +++ b/src/GT/G0T0eh.f90 @@ -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 diff --git a/src/GT/G0T0pp.f90 b/src/GT/G0T0pp.f90 index 648b1f1..5c28f4d 100644 --- a/src/GT/G0T0pp.f90 +++ b/src/GT/G0T0pp.f90 @@ -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) !---------------------------------------------- diff --git a/src/GT/GTeh_plot_self_energy.f90 b/src/GT/GTeh_plot_self_energy.f90 index 54d6bca..da9f9c6 100644 --- a/src/GT/GTeh_plot_self_energy.f90 +++ b/src/GT/GTeh_plot_self_energy.f90 @@ -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 diff --git a/src/GT/GTpp_plot_self_energy.f90 b/src/GT/GTpp_plot_self_energy.f90 index 668a7a3..87c4039 100644 --- a/src/GT/GTpp_plot_self_energy.f90 +++ b/src/GT/GTpp_plot_self_energy.f90 @@ -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 diff --git a/src/GW/G0W0.f90 b/src/GW/G0W0.f90 index c2f4b60..e08f3c8 100644 --- a/src/GW/G0W0.f90 +++ b/src/GW/G0W0.f90 @@ -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 diff --git a/src/GW/GW_plot_self_energy.f90 b/src/GW/GW_plot_self_energy.f90 index 9574a73..7a35911 100644 --- a/src/GW/GW_plot_self_energy.f90 +++ b/src/GW/GW_plot_self_energy.f90 @@ -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