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https://github.com/pfloos/quack
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eta is internal parameter in plots
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@ -11,9 +11,9 @@
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# phRPA* phRPAx* crRPA ppRPA
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F F F F
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# G0F2* evGF2* qsGF2* G0F3 evGF3
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T F F F F
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F F F F F
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# G0W0* evGW* qsGW* SRG-qsGW ufG0W0 ufGW
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F F F F F F
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# G0T0pp* evGTpp* qsGTpp* G0T0eh evGTeh qsGTeh
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F F F F F F
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T F F F F F
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# * unrestricted version available
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@ -152,7 +152,7 @@ subroutine G0T0eh(doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_T,TDA,dBSE,
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end if
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! call GTeh_plot_self_energy(eta,nBas,nC,nO,nV,nR,nS,eHF,eHF,Om,rhoL,rhoR)
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! call GTeh_plot_self_energy(nBas,nC,nO,nV,nR,nS,eHF,eHF,Om,rhoL,rhoR)
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! Compute the RPA correlation energy based on the G0T0eh quasiparticle energies
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@ -199,7 +199,7 @@ subroutine G0T0pp(doACFDT,exchange_kernel,doXBS,dophBSE,TDA_T,TDA,dBSE,dTDA,dopp
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end if
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! call GTpp_plot_self_energy(eta,nBas,nC,nO,nV,nR,nOOs,nVVs,nOOt,nVVt,eHF,eGT,Om1s,rho1s,Om2s,rho2s, &
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! call GTpp_plot_self_energy(nBas,nC,nO,nV,nR,nOOs,nVVs,nOOt,nVVt,eHF,eGT,Om1s,rho1s,Om2s,rho2s, &
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! Om1t,rho1t,Om2t,rho2t)
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!----------------------------------------------
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@ -1,4 +1,4 @@
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subroutine GTeh_plot_self_energy(eta,nBas,nC,nO,nV,nR,nS,eHF,eGT,Om,rhoL,rhoR)
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subroutine GTeh_plot_self_energy(nBas,nC,nO,nV,nR,nS,eHF,eGT,Om,rhoL,rhoR)
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! Dump several GTeh quantities for external plotting
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@ -13,7 +13,6 @@ subroutine GTeh_plot_self_energy(eta,nBas,nC,nO,nV,nR,nS,eHF,eGT,Om,rhoL,rhoR)
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integer,intent(in) :: nV
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integer,intent(in) :: nR
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integer,intent(in) :: nS
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double precision,intent(in) :: eta
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double precision,intent(in) :: eHF(nBas)
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double precision,intent(in) :: eGT(nBas)
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double precision,intent(in) :: Om(nS)
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@ -22,6 +21,7 @@ subroutine GTeh_plot_self_energy(eta,nBas,nC,nO,nV,nR,nS,eHF,eGT,Om,rhoL,rhoR)
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! Local variables
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double precision :: eta
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integer :: p,g
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integer :: nGrid
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double precision :: wmin,wmax,dw
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@ -31,6 +31,10 @@ subroutine GTeh_plot_self_energy(eta,nBas,nC,nO,nV,nR,nS,eHF,eGT,Om,rhoL,rhoR)
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double precision,allocatable :: Z(:,:)
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double precision,allocatable :: S(:,:)
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! Broadening parameter
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eta = 0.1d0
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! Construct grid
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nGrid = 5000
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@ -1,4 +1,4 @@
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subroutine GTpp_plot_self_energy(eta,nBas,nC,nO,nV,nR,nOOs,nVVs,nOOt,nVVt,eHF,eGT,Om1s,rho1s,Om2s,rho2s, &
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subroutine GTpp_plot_self_energy(nBas,nC,nO,nV,nR,nOOs,nVVs,nOOt,nVVt,eHF,eGT,Om1s,rho1s,Om2s,rho2s, &
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Om1t,rho1t,Om2t,rho2t)
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! Dump several GTpp quantities for external plotting
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@ -16,7 +16,6 @@ subroutine GTpp_plot_self_energy(eta,nBas,nC,nO,nV,nR,nOOs,nVVs,nOOt,nVVt,eHF,eG
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integer,intent(in) :: nOOs,nOOt
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integer,intent(in) :: nVVs,nVVt
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double precision,intent(in) :: eta
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double precision,intent(in) :: eHF(nBas)
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double precision,intent(in) :: eGT(nBas)
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double precision,intent(in) :: Om1s(nVVs),Om1t(nVVt)
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@ -26,6 +25,7 @@ subroutine GTpp_plot_self_energy(eta,nBas,nC,nO,nV,nR,nOOs,nVVs,nOOt,nVVt,eHF,eG
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! Local variables
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double precision :: eta
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integer :: p,g
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integer :: nGrid
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double precision :: wmin,wmax,dw
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@ -35,6 +35,10 @@ subroutine GTpp_plot_self_energy(eta,nBas,nC,nO,nV,nR,nOOs,nVVs,nOOt,nVVt,eHF,eG
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double precision,allocatable :: Z(:,:)
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double precision,allocatable :: S(:,:)
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! Broadening parameter
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eta = 0.1d0
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! Construct grid
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nGrid = 5000
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@ -144,7 +144,7 @@ subroutine G0W0(doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA,dBSE,dT
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end if
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! call GW_plot_self_energy(eta,nBas,nC,nO,nV,nR,nS,eHF,eHF,Om,rho)
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call GW_plot_self_energy(nBas,nC,nO,nV,nR,nS,eHF,eHF,Om,rho)
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! Compute the RPA correlation energy
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@ -1,4 +1,4 @@
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subroutine GW_plot_self_energy(eta,nBas,nC,nO,nV,nR,nS,eHF,eGW,Om,rho)
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subroutine GW_plot_self_energy(nBas,nC,nO,nV,nR,nS,eHF,eGW,Om,rho)
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! Dump several GW quantities for external plotting
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@ -13,7 +13,6 @@ subroutine GW_plot_self_energy(eta,nBas,nC,nO,nV,nR,nS,eHF,eGW,Om,rho)
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integer,intent(in) :: nV
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integer,intent(in) :: nR
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integer,intent(in) :: nS
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double precision,intent(in) :: eta
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double precision,intent(in) :: eHF(nBas)
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double precision,intent(in) :: eGW(nBas)
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double precision,intent(in) :: Om(nS)
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@ -21,6 +20,7 @@ subroutine GW_plot_self_energy(eta,nBas,nC,nO,nV,nR,nS,eHF,eGW,Om,rho)
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! Local variables
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double precision :: eta
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integer :: p,g
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integer :: nGrid
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double precision :: wmin,wmax,dw
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@ -30,6 +30,10 @@ subroutine GW_plot_self_energy(eta,nBas,nC,nO,nV,nR,nS,eHF,eGW,Om,rho)
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double precision,allocatable :: Z(:,:)
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double precision,allocatable :: S(:,:)
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! Broadening parameter
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eta = 0.1d0
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! Construct grid
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nGrid = 5000
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