diff --git a/src/GT/RG0T0eh.f90 b/src/GT/RG0T0eh.f90 index c6b7ec2..694017f 100644 --- a/src/GT/RG0T0eh.f90 +++ b/src/GT/RG0T0eh.f90 @@ -119,7 +119,7 @@ subroutine RG0T0eh(dotest,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_T,T ! Compute spectral weights ! !--------------------------! - call GTeh_excitation_density(nBas,nC,nO,nR,nS,ERI,XpY,XmY,rhoL,rhoR) + call RGTeh_excitation_density(nBas,nC,nO,nR,nS,ERI,XpY,XmY,rhoL,rhoR) !------------------------! ! Compute GW self-energy ! @@ -127,7 +127,7 @@ subroutine RG0T0eh(dotest,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_T,T if(regularize) call GTeh_regularization(nBas,nC,nO,nV,nR,nS,eHF,Om,rhoL,rhoR) - call GTeh_self_energy_diag(eta,nBas,nC,nO,nV,nR,nS,eHF,Om,rhoL,rhoR,EcGM,Sig,Z) + call RGTeh_self_energy_diag(eta,nBas,nC,nO,nV,nR,nS,eHF,Om,rhoL,rhoR,EcGM,Sig,Z) !-----------------------------------! ! Solve the quasi-particle equation ! @@ -149,11 +149,11 @@ subroutine RG0T0eh(dotest,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_T,T write(*,*) ' *** Quasiparticle energies obtained by root search *** ' write(*,*) - call GTeh_QP_graph(eta,nBas,nC,nO,nV,nR,nS,eHF,Om,rhoL,rhoR,eGTlin,eHF,eGT,Z) + call RGTeh_QP_graph(eta,nBas,nC,nO,nV,nR,nS,eHF,Om,rhoL,rhoR,eGTlin,eHF,eGT,Z) end if -! call GTeh_plot_self_energy(nBas,nC,nO,nV,nR,nS,eHF,eHF,Om,rhoL,rhoR) +! call RGTeh_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/RG0T0pp.f90 b/src/GT/RG0T0pp.f90 index 5954adf..07ab335 100644 --- a/src/GT/RG0T0pp.f90 +++ b/src/GT/RG0T0pp.f90 @@ -164,12 +164,12 @@ subroutine RG0T0pp(dotest,doACFDT,exchange_kernel,doXBS,dophBSE,TDA_T,TDA,dBSE,d ! iblock = 1 iblock = 3 - call GTpp_excitation_density(iblock,nBas,nC,nO,nV,nR,nOOs,nVVs,ERI,X1s,Y1s,rho1s,X2s,Y2s,rho2s) + call RGTpp_excitation_density(iblock,nBas,nC,nO,nV,nR,nOOs,nVVs,ERI,X1s,Y1s,rho1s,X2s,Y2s,rho2s) ! iblock = 2 iblock = 4 - call GTpp_excitation_density(iblock,nBas,nC,nO,nV,nR,nOOt,nVVt,ERI,X1t,Y1t,rho1t,X2t,Y2t,rho2t) + call RGTpp_excitation_density(iblock,nBas,nC,nO,nV,nR,nOOt,nVVt,ERI,X1t,Y1t,rho1t,X2t,Y2t,rho2t) !---------------------------------------------- ! Compute T-matrix version of the self-energy @@ -180,7 +180,7 @@ subroutine RG0T0pp(dotest,doACFDT,exchange_kernel,doXBS,dophBSE,TDA_T,TDA,dBSE,d call GTpp_regularization(nBas,nC,nO,nV,nR,nOOt,nVVt,eHF,Om1t,rho1t,Om2t,rho2t) end if - call GTpp_self_energy_diag(eta,nBas,nC,nO,nV,nR,nOOs,nVVs,nOOt,nVVt,eHF,Om1s,rho1s,Om2s,rho2s, & + call RGTpp_self_energy_diag(eta,nBas,nC,nO,nV,nR,nOOs,nVVs,nOOt,nVVt,eHF,Om1s,rho1s,Om2s,rho2s, & Om1t,rho1t,Om2t,rho2t,EcGM,Sig,Z) !---------------------------------------------- @@ -201,12 +201,12 @@ subroutine RG0T0pp(dotest,doACFDT,exchange_kernel,doXBS,dophBSE,TDA_T,TDA,dBSE,d write(*,*) ' *** Quasiparticle energies obtained by root search *** ' write(*,*) - call GTpp_QP_graph(eta,nBas,nC,nO,nV,nR,nOOs,nVVs,nOOt,nVVt,eHF,Om1s,rho1s,Om2s,rho2s, & + call RGTpp_QP_graph(eta,nBas,nC,nO,nV,nR,nOOs,nVVs,nOOt,nVVt,eHF,Om1s,rho1s,Om2s,rho2s, & Om1t,rho1t,Om2t,rho2t,eGTlin,eHF,eGT,Z) end if -! call GTpp_plot_self_energy(nBas,nC,nO,nV,nR,nOOs,nVVs,nOOt,nVVt,eHF,eGT,Om1s,rho1s,Om2s,rho2s, & +! call RGTpp_plot_self_energy(nBas,nC,nO,nV,nR,nOOs,nVVs,nOOt,nVVt,eHF,eGT,Om1s,rho1s,Om2s,rho2s, & ! Om1t,rho1t,Om2t,rho2t) !---------------------------------------------- @@ -252,7 +252,7 @@ subroutine RG0T0pp(dotest,doACFDT,exchange_kernel,doXBS,dophBSE,TDA_T,TDA,dBSE,d if(dophBSE) then - call GTpp_phBSE(TDA_T,TDA,dBSE,dTDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,nOOs,nVVs,nOOt,nVVt, & + call RGTpp_phBSE(TDA_T,TDA,dBSE,dTDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,nOOs,nVVs,nOOt,nVVt, & Om1s,X1s,Y1s,Om2s,X2s,Y2s,rho1s,rho2s,Om1t,X1t,Y1t,Om2t,X2t,Y2t,rho1t,rho2t, & ERI,dipole_int,eHF,eGT,EcBSE) @@ -288,7 +288,7 @@ subroutine RG0T0pp(dotest,doACFDT,exchange_kernel,doXBS,dophBSE,TDA_T,TDA,dBSE,d end if - call GTpp_phACFDT(exchange_kernel,doXBS,.false.,TDA_T,TDA,dophBSE,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS, & + call RGTpp_phACFDT(exchange_kernel,doXBS,.false.,TDA_T,TDA,dophBSE,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS, & nOOs,nVVs,nOOt,nVVt,Om1s,X1s,Y1s,Om2s,X2s,Y2s,rho1s,rho2s,Om1t,X1t,Y1t, & Om2t,X2t,Y2t,rho1t,rho2t,ERI,eHF,eGT,EcBSE) @@ -314,7 +314,7 @@ subroutine RG0T0pp(dotest,doACFDT,exchange_kernel,doXBS,dophBSE,TDA_T,TDA,dBSE,d if(doppBSE) then - call GTpp_ppBSE(TDA_T,TDA,dBSE,dTDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,nOOs,nVVs,nOOt,nVVt, & + call RGTpp_ppBSE(TDA_T,TDA,dBSE,dTDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,nOOs,nVVs,nOOt,nVVt, & Om1s,X1s,Y1s,Om2s,X2s,Y2s,rho1s,rho2s,Om1t,X1t,Y1t,Om2t,X2t,Y2t,rho1t,rho2t, & ERI,dipole_int,eHF,eGT,EcBSE) diff --git a/src/GT/RGT.f90 b/src/GT/RGT.f90 index 74d1d12..e194cac 100644 --- a/src/GT/RGT.f90 +++ b/src/GT/RGT.f90 @@ -133,7 +133,7 @@ subroutine RGT(dotest, doG0T0pp, doevGTpp, doqsGTpp, doufG0T0pp, doG0T0eh, doevG if(doufG0T0pp) then call wall_time(start_GT) - call ufG0T0pp(dotest,TDA_T,nOrb,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,eHF) + call ufRG0T0pp(dotest,TDA_T,nOrb,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,eHF) call wall_time(end_GT) t_GT = end_GT - start_GT diff --git a/src/GT/GTeh_QP_graph.f90 b/src/GT/RGTeh_QP_graph.f90 similarity index 87% rename from src/GT/GTeh_QP_graph.f90 rename to src/GT/RGTeh_QP_graph.f90 index 25cd38a..2bfc163 100644 --- a/src/GT/GTeh_QP_graph.f90 +++ b/src/GT/RGTeh_QP_graph.f90 @@ -1,4 +1,4 @@ -subroutine GTeh_QP_graph(eta,nBas,nC,nO,nV,nR,nS,eHF,Om,rhoL,rhoR,eGTlin,eOld,eGT,Z) +subroutine RGTeh_QP_graph(eta,nBas,nC,nO,nV,nR,nS,eHF,Om,rhoL,rhoR,eGTlin,eOld,eGT,Z) ! Compute the graphical solution of the QP equation @@ -29,7 +29,7 @@ subroutine GTeh_QP_graph(eta,nBas,nC,nO,nV,nR,nS,eHF,Om,rhoL,rhoR,eGTlin,eOld,eG integer :: nIt integer,parameter :: maxIt = 64 double precision,parameter :: thresh = 1d-6 - double precision,external :: GTeh_SigC,GTeh_dSigC + double precision,external :: RGTeh_SigC,RGTeh_dSigC double precision :: SigC,dSigC double precision :: f,df double precision :: w @@ -55,8 +55,8 @@ subroutine GTeh_QP_graph(eta,nBas,nC,nO,nV,nR,nS,eHF,Om,rhoL,rhoR,eGTlin,eOld,eG nIt = nIt + 1 - SigC = GTeh_SigC(p,w,eta,nBas,nC,nO,nV,nR,nS,eOld,Om,rhoL,rhoR) - dSigC = GTeh_dSigC(p,w,eta,nBas,nC,nO,nV,nR,nS,eOld,Om,rhoL,rhoR) + SigC = RGTeh_SigC(p,w,eta,nBas,nC,nO,nV,nR,nS,eOld,Om,rhoL,rhoR) + dSigC = RGTeh_dSigC(p,w,eta,nBas,nC,nO,nV,nR,nS,eOld,Om,rhoL,rhoR) f = w - eHF(p) - SigC df = 1d0/(1d0 - dSigC) w = w - df*f diff --git a/src/GT/GTeh_SigC.f90 b/src/GT/RGTeh_SigC.f90 similarity index 83% rename from src/GT/GTeh_SigC.f90 rename to src/GT/RGTeh_SigC.f90 index e616939..2f59db3 100644 --- a/src/GT/GTeh_SigC.f90 +++ b/src/GT/RGTeh_SigC.f90 @@ -1,4 +1,4 @@ -double precision function GTeh_SigC(p,w,eta,nBas,nC,nO,nV,nR,nS,e,Om,rhoL,rhoR) +double precision function RGTeh_SigC(p,w,eta,nBas,nC,nO,nV,nR,nS,e,Om,rhoL,rhoR) ! Compute diagonal of the correlation part of the self-energy @@ -28,7 +28,7 @@ double precision function GTeh_SigC(p,w,eta,nBas,nC,nO,nV,nR,nS,e,Om,rhoL,rhoR) ! Initialize - GTeh_SigC = 0d0 + RGTeh_SigC = 0d0 ! Occupied part of the correlation self-energy @@ -36,7 +36,7 @@ double precision function GTeh_SigC(p,w,eta,nBas,nC,nO,nV,nR,nS,e,Om,rhoL,rhoR) do m=1,nS eps = w - e(i) + Om(m) num = rhoL(i,p,m)*rhoR(i,p,m) - GTeh_SigC = GTeh_SigC + num*eps/(eps**2 + eta**2) + RGTeh_SigC = RGTeh_SigC + num*eps/(eps**2 + eta**2) end do end do @@ -46,7 +46,7 @@ double precision function GTeh_SigC(p,w,eta,nBas,nC,nO,nV,nR,nS,e,Om,rhoL,rhoR) do m=1,nS eps = w - e(a) - Om(m) num = rhoL(p,a,m)*rhoR(p,a,m) - GTeh_SigC = GTeh_SigC + num*eps/(eps**2 + eta**2) + RGTeh_SigC = RGTeh_SigC + num*eps/(eps**2 + eta**2) end do end do diff --git a/src/GT/GTeh_dSigC.f90 b/src/GT/RGTeh_dSigC.f90 similarity index 81% rename from src/GT/GTeh_dSigC.f90 rename to src/GT/RGTeh_dSigC.f90 index 1bc8afc..850ab38 100644 --- a/src/GT/GTeh_dSigC.f90 +++ b/src/GT/RGTeh_dSigC.f90 @@ -1,4 +1,4 @@ -double precision function GTeh_dSigC(p,w,eta,nBas,nC,nO,nV,nR,nS,e,Om,rhoL,rhoR) +double precision function RGTeh_dSigC(p,w,eta,nBas,nC,nO,nV,nR,nS,e,Om,rhoL,rhoR) ! Compute the derivative of the correlation part of the self-energy @@ -28,7 +28,7 @@ double precision function GTeh_dSigC(p,w,eta,nBas,nC,nO,nV,nR,nS,e,Om,rhoL,rhoR) ! Initialize - GTeh_dSigC = 0d0 + RGTeh_dSigC = 0d0 ! Occupied part of the correlation self-energy @@ -36,7 +36,7 @@ double precision function GTeh_dSigC(p,w,eta,nBas,nC,nO,nV,nR,nS,e,Om,rhoL,rhoR) do m=1,nS eps = w - e(i) + Om(m) num = rhoL(i,p,m)*rhoR(i,p,m) - GTeh_dSigC = GTeh_dSigC - num*(eps**2 - eta**2)/(eps**2 + eta**2)**2 + RGTeh_dSigC = RGTeh_dSigC - num*(eps**2 - eta**2)/(eps**2 + eta**2)**2 end do end do @@ -46,7 +46,7 @@ double precision function GTeh_dSigC(p,w,eta,nBas,nC,nO,nV,nR,nS,e,Om,rhoL,rhoR) do m=1,nS eps = w - e(a) - Om(m) num = rhoL(p,a,m)*rhoR(p,a,m) - GTeh_dSigC = GTeh_dSigC - num*(eps**2 - eta**2)/(eps**2 + eta**2)**2 + RGTeh_dSigC = RGTeh_dSigC - num*(eps**2 - eta**2)/(eps**2 + eta**2)**2 end do end do diff --git a/src/GT/GTeh_excitation_density.f90 b/src/GT/RGTeh_excitation_density.f90 similarity index 94% rename from src/GT/GTeh_excitation_density.f90 rename to src/GT/RGTeh_excitation_density.f90 index 8c0916c..8552972 100644 --- a/src/GT/GTeh_excitation_density.f90 +++ b/src/GT/RGTeh_excitation_density.f90 @@ -1,4 +1,4 @@ -subroutine GTeh_excitation_density(nBas,nC,nO,nR,nS,ERI,XpY,XmY,rhoL,rhoR) +subroutine RGTeh_excitation_density(nBas,nC,nO,nR,nS,ERI,XpY,XmY,rhoL,rhoR) ! Compute excitation densities diff --git a/src/GT/GTeh_plot_self_energy.f90 b/src/GT/RGTeh_plot_self_energy.f90 similarity index 82% rename from src/GT/GTeh_plot_self_energy.f90 rename to src/GT/RGTeh_plot_self_energy.f90 index 25b5c9c..0689671 100644 --- a/src/GT/GTeh_plot_self_energy.f90 +++ b/src/GT/RGTeh_plot_self_energy.f90 @@ -1,4 +1,4 @@ -subroutine GTeh_plot_self_energy(nBas,nC,nO,nV,nR,nS,eHF,eGT,Om,rhoL,rhoR) +subroutine RGTeh_plot_self_energy(nBas,nC,nO,nV,nR,nS,eHF,eGT,Om,rhoL,rhoR) ! Dump several GTeh quantities for external plotting @@ -25,7 +25,7 @@ subroutine GTeh_plot_self_energy(nBas,nC,nO,nV,nR,nS,eHF,eGT,Om,rhoL,rhoR) integer :: p,g integer :: nGrid double precision :: wmin,wmax,dw - double precision,external :: GTeh_SigC,GTeh_dSigC + double precision,external :: RGTeh_SigC,RGTeh_dSigC double precision,allocatable :: w(:) double precision,allocatable :: SigC(:,:) double precision,allocatable :: Z(:,:) @@ -60,8 +60,8 @@ subroutine GTeh_plot_self_energy(nBas,nC,nO,nV,nR,nS,eHF,eGT,Om,rhoL,rhoR) do g=1,nGrid do p=nC+1,nBas-nR - SigC(p,g) = GTeh_SigC(p,w(g),eta,nBas,nC,nO,nV,nR,nS,eGT,Om,rhoL,rhoR) - Z(p,g) = GTeh_dSigC(p,w(g),eta,nBas,nC,nO,nV,nR,nS,eGT,Om,rhoL,rhoR) + SigC(p,g) = RGTeh_SigC(p,w(g),eta,nBas,nC,nO,nV,nR,nS,eGT,Om,rhoL,rhoR) + Z(p,g) = RGTeh_dSigC(p,w(g),eta,nBas,nC,nO,nV,nR,nS,eGT,Om,rhoL,rhoR) end do end do @@ -80,10 +80,10 @@ subroutine GTeh_plot_self_energy(nBas,nC,nO,nV,nR,nS,eHF,eGT,Om,rhoL,rhoR) ! Dump quantities in files as a function of w - open(unit=8 ,file='GTeh_SigC.dat') - open(unit=9 ,file='GTeh_freq.dat') - open(unit=10 ,file='GTeh_Z.dat') - open(unit=11 ,file='GTeh_A.dat') + open(unit=8 ,file='RGTeh_SigC.dat') + open(unit=9 ,file='RGTeh_freq.dat') + open(unit=10 ,file='RGTeh_Z.dat') + open(unit=11 ,file='RGTeh_A.dat') do g=1,nGrid write(8 ,*) w(g)*HaToeV,(SigC(p,g)*HaToeV,p=nC+1,nBas-nR) diff --git a/src/GT/GTeh_self_energy.f90 b/src/GT/RGTeh_self_energy.f90 similarity index 97% rename from src/GT/GTeh_self_energy.f90 rename to src/GT/RGTeh_self_energy.f90 index ddb36c4..9004723 100644 --- a/src/GT/GTeh_self_energy.f90 +++ b/src/GT/RGTeh_self_energy.f90 @@ -1,4 +1,4 @@ -subroutine GTeh_self_energy(eta,nBas,nC,nO,nV,nR,nS,e,Om,rhoL,rhoR,EcGM,Sig,Z) +subroutine RGTeh_self_energy(eta,nBas,nC,nO,nV,nR,nS,e,Om,rhoL,rhoR,EcGM,Sig,Z) ! Compute correlation part of the self-energy for GTeh and the renormalization factor diff --git a/src/GT/GTeh_self_energy_diag.f90 b/src/GT/RGTeh_self_energy_diag.f90 similarity index 95% rename from src/GT/GTeh_self_energy_diag.f90 rename to src/GT/RGTeh_self_energy_diag.f90 index 1fcb612..14e0055 100644 --- a/src/GT/GTeh_self_energy_diag.f90 +++ b/src/GT/RGTeh_self_energy_diag.f90 @@ -1,4 +1,4 @@ -subroutine GTeh_self_energy_diag(eta,nBas,nC,nO,nV,nR,nS,e,Om,rhoL,rhoR,EcGM,Sig,Z) +subroutine RGTeh_self_energy_diag(eta,nBas,nC,nO,nV,nR,nS,e,Om,rhoL,rhoR,EcGM,Sig,Z) ! Compute diagonal of the correlation part of the self-energy and the renormalization factor diff --git a/src/GT/GTpp_QP_graph.f90 b/src/GT/RGTpp_QP_graph.f90 similarity index 87% rename from src/GT/GTpp_QP_graph.f90 rename to src/GT/RGTpp_QP_graph.f90 index ff36fb0..29d3387 100644 --- a/src/GT/GTpp_QP_graph.f90 +++ b/src/GT/RGTpp_QP_graph.f90 @@ -1,4 +1,4 @@ -subroutine GTpp_QP_graph(eta,nBas,nC,nO,nV,nR,nOOs,nVVs,nOOt,nVVt,eHF,Om1s,rho1s,Om2s,rho2s, & +subroutine RGTpp_QP_graph(eta,nBas,nC,nO,nV,nR,nOOs,nVVs,nOOt,nVVt,eHF,Om1s,rho1s,Om2s,rho2s, & Om1t,rho1t,Om2t,rho2t,eGTlin,eOld,eGT,Z) ! Compute the graphical solution of the QP equation @@ -32,7 +32,7 @@ subroutine GTpp_QP_graph(eta,nBas,nC,nO,nV,nR,nOOs,nVVs,nOOt,nVVt,eHF,Om1s,rho1s integer :: nIt integer,parameter :: maxIt = 64 double precision,parameter :: thresh = 1d-6 - double precision,external :: GTpp_SigC,GTpp_dSigC + double precision,external :: RGTpp_SigC,RGTpp_dSigC double precision :: SigC,dSigC double precision :: f,df double precision :: w @@ -58,8 +58,8 @@ subroutine GTpp_QP_graph(eta,nBas,nC,nO,nV,nR,nOOs,nVVs,nOOt,nVVt,eHF,Om1s,rho1s nIt = nIt + 1 - SigC = GTpp_SigC(p,w,eta,nBas,nC,nO,nV,nR,nOOs,nVVs,nOOt,nVVt,eOld,Om1s,rho1s,Om2s,rho2s,Om1t,rho1t,Om2t,rho2t) - dSigC = GTpp_dSigC(p,w,eta,nBas,nC,nO,nV,nR,nOOs,nVVs,nOOt,nVVt,eOld,Om1s,rho1s,Om2s,rho2s,Om1t,rho1t,Om2t,rho2t) + SigC = RGTpp_SigC(p,w,eta,nBas,nC,nO,nV,nR,nOOs,nVVs,nOOt,nVVt,eOld,Om1s,rho1s,Om2s,rho2s,Om1t,rho1t,Om2t,rho2t) + dSigC = RGTpp_dSigC(p,w,eta,nBas,nC,nO,nV,nR,nOOs,nVVs,nOOt,nVVt,eOld,Om1s,rho1s,Om2s,rho2s,Om1t,rho1t,Om2t,rho2t) f = w - eHF(p) - SigC df = 1d0/(1d0 - dSigC) w = w - df*f diff --git a/src/GT/GTpp_SigC.f90 b/src/GT/RGTpp_SigC.f90 similarity index 79% rename from src/GT/GTpp_SigC.f90 rename to src/GT/RGTpp_SigC.f90 index 3616111..5f69f7f 100644 --- a/src/GT/GTpp_SigC.f90 +++ b/src/GT/RGTpp_SigC.f90 @@ -1,4 +1,4 @@ -double precision function GTpp_SigC(p,w,eta,nBas,nC,nO,nV,nR,nOOs,nVVs,nOOt,nVVt,e,Om1s,rho1s,Om2s,rho2s, & +double precision function RGTpp_SigC(p,w,eta,nBas,nC,nO,nV,nR,nOOs,nVVs,nOOt,nVVt,e,Om1s,rho1s,Om2s,rho2s, & Om1t,rho1t,Om2t,rho2t) ! Compute diagonal of the correlation part of the self-energy @@ -32,7 +32,7 @@ double precision function GTpp_SigC(p,w,eta,nBas,nC,nO,nV,nR,nOOs,nVVs,nOOt,nVVt ! Initialize - GTpp_SigC = 0d0 + RGTpp_SigC = 0d0 !---------------------------------------------- ! Occupied part of the T-matrix self-energy @@ -42,12 +42,12 @@ double precision function GTpp_SigC(p,w,eta,nBas,nC,nO,nV,nR,nOOs,nVVs,nOOt,nVVt do cd=1,nVVs eps = w + e(i) - Om1s(cd) - GTpp_SigC = GTpp_SigC + rho1s(p,i,cd)**2*eps/(eps**2 + eta**2) + RGTpp_SigC = RGTpp_SigC + rho1s(p,i,cd)**2*eps/(eps**2 + eta**2) end do do cd=1,nVVt eps = w + e(i) - Om1t(cd) - GTpp_SigC = GTpp_SigC + rho1t(p,i,cd)**2*eps/(eps**2 + eta**2) + RGTpp_SigC = RGTpp_SigC + rho1t(p,i,cd)**2*eps/(eps**2 + eta**2) end do end do @@ -60,12 +60,12 @@ double precision function GTpp_SigC(p,w,eta,nBas,nC,nO,nV,nR,nOOs,nVVs,nOOt,nVVt do kl=1,nOOs eps = w + e(a) - Om2s(kl) - GTpp_SigC = GTpp_SigC + rho2s(p,a,kl)**2*eps/(eps**2 + eta**2) + RGTpp_SigC = RGTpp_SigC + rho2s(p,a,kl)**2*eps/(eps**2 + eta**2) end do do kl=1,nOOt eps = w + e(a) - Om2t(kl) - GTpp_SigC = GTpp_SigC + rho2t(p,a,kl)**2*eps/(eps**2 + eta**2) + RGTpp_SigC = RGTpp_SigC + rho2t(p,a,kl)**2*eps/(eps**2 + eta**2) end do end do diff --git a/src/GT/GTpp_dSigC.f90 b/src/GT/RGTpp_dSigC.f90 similarity index 76% rename from src/GT/GTpp_dSigC.f90 rename to src/GT/RGTpp_dSigC.f90 index a804a3f..7e0404f 100644 --- a/src/GT/GTpp_dSigC.f90 +++ b/src/GT/RGTpp_dSigC.f90 @@ -1,4 +1,4 @@ -double precision function GTpp_dSigC(p,w,eta,nBas,nC,nO,nV,nR,nOOs,nVVs,nOOt,nVVt,e,Om1s,rho1s,Om2s,rho2s, & +double precision function RGTpp_dSigC(p,w,eta,nBas,nC,nO,nV,nR,nOOs,nVVs,nOOt,nVVt,e,Om1s,rho1s,Om2s,rho2s, & Om1t,rho1t,Om2t,rho2t) ! Compute diagonal of the correlation part of the self-energy @@ -32,7 +32,7 @@ double precision function GTpp_dSigC(p,w,eta,nBas,nC,nO,nV,nR,nOOs,nVVs,nOOt,nVV ! Initialize - GTpp_dSigC = 0d0 + RGTpp_dSigC = 0d0 !---------------------------------------------- ! Occupied part of the T-matrix self-energy @@ -42,12 +42,12 @@ double precision function GTpp_dSigC(p,w,eta,nBas,nC,nO,nV,nR,nOOs,nVVs,nOOt,nVV do cd=1,nVVs eps = w + e(i) - Om1s(cd) - GTpp_dSigC = GTpp_dSigC - rho1s(p,i,cd)**2*(eps**2 - eta**2)/(eps**2 + eta**2)**2 + RGTpp_dSigC = RGTpp_dSigC - rho1s(p,i,cd)**2*(eps**2 - eta**2)/(eps**2 + eta**2)**2 end do do cd=1,nVVt eps = w + e(i) - Om1t(cd) - GTpp_dSigC = GTpp_dSigC - rho1t(p,i,cd)**2*(eps**2 - eta**2)/(eps**2 + eta**2)**2 + RGTpp_dSigC = RGTpp_dSigC - rho1t(p,i,cd)**2*(eps**2 - eta**2)/(eps**2 + eta**2)**2 end do end do @@ -61,12 +61,12 @@ double precision function GTpp_dSigC(p,w,eta,nBas,nC,nO,nV,nR,nOOs,nVVs,nOOt,nVV do kl=1,nOOs eps = w + e(a) - Om2s(kl) - GTpp_dSigC = GTpp_dSigC - rho2s(p,a,kl)**2*(eps**2 - eta**2)/(eps**2 + eta**2)**2 + RGTpp_dSigC = RGTpp_dSigC - rho2s(p,a,kl)**2*(eps**2 - eta**2)/(eps**2 + eta**2)**2 end do do kl=1,nOOt eps = w + e(a) - Om2t(kl) - GTpp_dSigC = GTpp_dSigC - rho2t(p,a,kl)**2*(eps**2 - eta**2)/(eps**2 + eta**2)**2 + RGTpp_dSigC = RGTpp_dSigC - rho2t(p,a,kl)**2*(eps**2 - eta**2)/(eps**2 + eta**2)**2 end do end do diff --git a/src/GT/GTpp_excitation_density.f90 b/src/GT/RGTpp_excitation_density.f90 similarity index 99% rename from src/GT/GTpp_excitation_density.f90 rename to src/GT/RGTpp_excitation_density.f90 index 6bfe164..e894d02 100644 --- a/src/GT/GTpp_excitation_density.f90 +++ b/src/GT/RGTpp_excitation_density.f90 @@ -1,4 +1,4 @@ -subroutine GTpp_excitation_density(ispin,nBas,nC,nO,nV,nR,nOO,nVV,ERI,X1,Y1,rho1,X2,Y2,rho2) +subroutine RGTpp_excitation_density(ispin,nBas,nC,nO,nV,nR,nOO,nVV,ERI,X1,Y1,rho1,X2,Y2,rho2) ! Compute excitation densities for T-matrix self-energy diff --git a/src/GT/GTpp_phACFTD.f90 b/src/GT/RGTpp_phACFTD.f90 similarity index 84% rename from src/GT/GTpp_phACFTD.f90 rename to src/GT/RGTpp_phACFTD.f90 index d1f34a2..2bd6c97 100644 --- a/src/GT/GTpp_phACFTD.f90 +++ b/src/GT/RGTpp_phACFTD.f90 @@ -1,4 +1,4 @@ -subroutine GTpp_phACFDT(exchange_kernel,doXBS,dRPA,TDA_T,TDA,BSE,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS, & +subroutine RGTpp_phACFDT(exchange_kernel,doXBS,dRPA,TDA_T,TDA,BSE,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS, & nOOs,nVVs,nOOt,nVVt,Om1s,X1s,Y1s,Om2s,X2s,Y2s,rho1s,rho2s,Om1t,X1t,Y1t, & Om2t,X2t,Y2t,rho1t,rho2t,ERI,eT,eGT,EcAC) @@ -132,10 +132,10 @@ subroutine GTpp_phACFDT(exchange_kernel,doXBS,dRPA,TDA_T,TDA,BSE,singlet,triplet deallocate(Bpp,Cpp,Dpp) - call GTpp_excitation_density(iblock,nBas,nC,nO,nV,nR,nOOs,nVVs,ERI,X1s,Y1s,rho1s,X2s,Y2s,rho2s) + call RGTpp_excitation_density(iblock,nBas,nC,nO,nV,nR,nOOs,nVVs,ERI,X1s,Y1s,rho1s,X2s,Y2s,rho2s) - call GTpp_phBSE_static_kernel_A(eta,nBas,nC,nO,nV,nR,nS,nOOs,nVVs,lambda,Om1s,rho1s,Om2s,rho2s,TAs) - if(.not.TDA) call GTpp_phBSE_static_kernel_B(eta,nBas,nC,nO,nV,nR,nS,nOOs,nVVs,lambda,Om1s,rho1s,Om2s,rho2s,TBs) + call RGTpp_phBSE_static_kernel_A(eta,nBas,nC,nO,nV,nR,nS,nOOs,nVVs,lambda,Om1s,rho1s,Om2s,rho2s,TAs) + if(.not.TDA) call RGTpp_phBSE_static_kernel_B(eta,nBas,nC,nO,nV,nR,nS,nOOs,nVVs,lambda,Om1s,rho1s,Om2s,rho2s,TBs) isp_T = 2 iblock = 4 @@ -150,10 +150,10 @@ subroutine GTpp_phACFDT(exchange_kernel,doXBS,dRPA,TDA_T,TDA,BSE,singlet,triplet deallocate(Bpp,Cpp,Dpp) - call GTpp_excitation_density(iblock,nBas,nC,nO,nV,nR,nOOt,nVVt,ERI,X1t,Y1t,rho1t,X2t,Y2t,rho2t) + call RGTpp_excitation_density(iblock,nBas,nC,nO,nV,nR,nOOt,nVVt,ERI,X1t,Y1t,rho1t,X2t,Y2t,rho2t) - call GTpp_phBSE_static_kernel_A(eta,nBas,nC,nO,nV,nR,nS,nOOt,nVVt,lambda,Om1t,rho1t,Om2t,rho2t,TAt) - if(.not.TDA) call Gtpp_phBSE_static_kernel_B(eta,nBas,nC,nO,nV,nR,nS,nOOt,nVVt,lambda,Om1t,rho1t,Om2t,rho2t,TBt) + call RGTpp_phBSE_static_kernel_A(eta,nBas,nC,nO,nV,nR,nS,nOOt,nVVt,lambda,Om1t,rho1t,Om2t,rho2t,TAt) + if(.not.TDA) call RGtpp_phBSE_static_kernel_B(eta,nBas,nC,nO,nV,nR,nS,nOOt,nVVt,lambda,Om1t,rho1t,Om2t,rho2t,TBt) end if @@ -216,10 +216,10 @@ subroutine GTpp_phACFDT(exchange_kernel,doXBS,dRPA,TDA_T,TDA,BSE,singlet,triplet deallocate(Bpp,Cpp,Dpp) - call GTpp_excitation_density(iblock,nBas,nC,nO,nV,nR,nOOs,nVVs,ERI,X1s,Y1s,rho1s,X2s,Y2s,rho2s) + call RGTpp_excitation_density(iblock,nBas,nC,nO,nV,nR,nOOs,nVVs,ERI,X1s,Y1s,rho1s,X2s,Y2s,rho2s) - call GTpp_phBSE_static_kernel_A(eta,nBas,nC,nO,nV,nR,nS,nOOs,nVVs,lambda,Om1s,rho1s,Om2s,rho2s,TAs) - if(.not.TDA) call GTpp_phBSE_static_kernel_B(eta,nBas,nC,nO,nV,nR,nS,nOOs,nVVs,lambda,Om1s,rho1s,Om2s,rho2s,TBs) + call RGTpp_phBSE_static_kernel_A(eta,nBas,nC,nO,nV,nR,nS,nOOs,nVVs,lambda,Om1s,rho1s,Om2s,rho2s,TAs) + if(.not.TDA) call RGTpp_phBSE_static_kernel_B(eta,nBas,nC,nO,nV,nR,nS,nOOs,nVVs,lambda,Om1s,rho1s,Om2s,rho2s,TBs) isp_T = 2 iblock = 4 @@ -234,10 +234,10 @@ subroutine GTpp_phACFDT(exchange_kernel,doXBS,dRPA,TDA_T,TDA,BSE,singlet,triplet deallocate(Bpp,Cpp,Dpp) - call GTpp_excitation_density(iblock,nBas,nC,nO,nV,nR,nOOt,nVVt,ERI,X1t,Y1t,rho1t,X2t,Y2t,rho2t) + call RGTpp_excitation_density(iblock,nBas,nC,nO,nV,nR,nOOt,nVVt,ERI,X1t,Y1t,rho1t,X2t,Y2t,rho2t) - call GTpp_phBSE_static_kernel_A(eta,nBas,nC,nO,nV,nR,nS,nOOt,nVVt,lambda,Om1t,rho1t,Om2t,rho2t,TAt) - if(.not.TDA) call GTpp_phBSE_static_kernel_B(eta,nBas,nC,nO,nV,nR,nS,nOOt,nVVt,lambda,Om1t,rho1t,Om2t,rho2t,TBt) + call RGTpp_phBSE_static_kernel_A(eta,nBas,nC,nO,nV,nR,nS,nOOt,nVVt,lambda,Om1t,rho1t,Om2t,rho2t,TAt) + if(.not.TDA) call RGTpp_phBSE_static_kernel_B(eta,nBas,nC,nO,nV,nR,nS,nOOt,nVVt,lambda,Om1t,rho1t,Om2t,rho2t,TBt) end if diff --git a/src/GT/GTpp_phBSE.f90 b/src/GT/RGTpp_phBSE.f90 similarity index 88% rename from src/GT/GTpp_phBSE.f90 rename to src/GT/RGTpp_phBSE.f90 index a0eac9d..778cd8c 100644 --- a/src/GT/GTpp_phBSE.f90 +++ b/src/GT/RGTpp_phBSE.f90 @@ -1,4 +1,4 @@ -subroutine GTpp_phBSE(TDA_T,TDA,dBSE,dTDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,nOOab,nVVab,nOOaa,nVVaa, & +subroutine RGTpp_phBSE(TDA_T,TDA,dBSE,dTDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,nOOab,nVVab,nOOaa,nVVaa, & Om1ab,X1ab,Y1ab,Om2ab,X2ab,Y2ab,rho1ab,rho2ab,Om1aa,X1aa,Y1aa,Om2aa,X2aa,Y2aa,rho1aa,rho2aa, & ERI,dipole_int,eT,eGT,EcBSE) @@ -98,8 +98,8 @@ subroutine GTpp_phBSE(TDA_T,TDA,dBSE,dTDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,n deallocate(Bpp,Cpp,Dpp) - call GTpp_phBSE_static_kernel_A(eta,nBas,nC,nO,nV,nR,nS,nOOab,nVVab,1d0,Om1ab,rho1ab,Om2ab,rho2ab,TAab) - if(.not.TDA) call GTpp_phBSE_static_kernel_B(eta,nBas,nC,nO,nV,nR,nS,nOOab,nVVab,1d0,Om1ab,rho1ab,Om2ab,rho2ab,TBab) + call RGTpp_phBSE_static_kernel_A(eta,nBas,nC,nO,nV,nR,nS,nOOab,nVVab,1d0,Om1ab,rho1ab,Om2ab,rho2ab,TAab) + if(.not.TDA) call RGTpp_phBSE_static_kernel_B(eta,nBas,nC,nO,nV,nR,nS,nOOab,nVVab,1d0,Om1ab,rho1ab,Om2ab,rho2ab,TBab) !----------------------------------------! ! Compute T-matrix for alpha-alpha block ! @@ -118,8 +118,8 @@ subroutine GTpp_phBSE(TDA_T,TDA,dBSE,dTDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,n deallocate(Bpp,Cpp,Dpp) - call GTpp_phBSE_static_kernel_A(eta,nBas,nC,nO,nV,nR,nS,nOOaa,nVVaa,1d0,Om1aa,rho1aa,Om2aa,rho2aa,TAaa) - if(.not.TDA) call GTpp_phBSE_static_kernel_B(eta,nBas,nC,nO,nV,nR,nS,nOOaa,nVVaa,1d0,Om1aa,rho1aa,Om2aa,rho2aa,TBaa) + call RGTpp_phBSE_static_kernel_A(eta,nBas,nC,nO,nV,nR,nS,nOOaa,nVVaa,1d0,Om1aa,rho1aa,Om2aa,rho2aa,TAaa) + if(.not.TDA) call RGTpp_phBSE_static_kernel_B(eta,nBas,nC,nO,nV,nR,nS,nOOaa,nVVaa,1d0,Om1aa,rho1aa,Om2aa,rho2aa,TBaa) !------------------! ! Singlet manifold ! @@ -145,7 +145,7 @@ subroutine GTpp_phBSE(TDA_T,TDA,dBSE,dTDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,n ! Compute dynamic correction for BSE via renormalized perturbation theory if(dBSE) & - call GTpp_phBSE_dynamic_perturbation(ispin,dTDA,eta,nBas,nC,nO,nV,nR,nS,nOOab,nVVab,nOOaa,nVVaa, & + call RGTpp_phBSE_dynamic_perturbation(ispin,dTDA,eta,nBas,nC,nO,nV,nR,nS,nOOab,nVVab,nOOaa,nVVaa, & Om1ab,Om2ab,Om1aa,Om2aa,rho1ab,rho2ab,rho1aa,rho2aa,eT,eGT, & dipole_int,OmBSE,XpY_BSE,XmY_BSE,TAab,TAaa) @@ -175,7 +175,7 @@ subroutine GTpp_phBSE(TDA_T,TDA,dBSE,dTDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,n ! Compute dynamic correction for BSE via renormalized perturbation theory if(dBSE) & - call GTpp_phBSE_dynamic_perturbation(ispin,dTDA,eta,nBas,nC,nO,nV,nR,nS,nOOab,nVVab,nOOaa,nVVaa, & + call RGTpp_phBSE_dynamic_perturbation(ispin,dTDA,eta,nBas,nC,nO,nV,nR,nS,nOOab,nVVab,nOOaa,nVVaa, & Om1ab,Om2ab,Om1aa,Om2aa,rho1ab,rho2ab,rho1aa,rho2aa,eT,eGT, & dipole_int,OmBSE,XpY_BSE,XmY_BSE,TAab,TAaa) end if diff --git a/src/GT/GTpp_phBSE_dynamical_kernel_A.f90 b/src/GT/RGTpp_phBSE_dynamic_kernel_A.f90 similarity index 95% rename from src/GT/GTpp_phBSE_dynamical_kernel_A.f90 rename to src/GT/RGTpp_phBSE_dynamic_kernel_A.f90 index d1649f7..8d26132 100644 --- a/src/GT/GTpp_phBSE_dynamical_kernel_A.f90 +++ b/src/GT/RGTpp_phBSE_dynamic_kernel_A.f90 @@ -1,4 +1,4 @@ -subroutine GTpp_phBSE_dynamic_kernel_A(eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,lambda,eGT,Om1,Om2,rho1,rho2,OmBSE,TA,ZA) +subroutine RGTpp_phBSE_dynamic_kernel_A(eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,lambda,eGT,Om1,Om2,rho1,rho2,OmBSE,TA,ZA) ! Compute the dynamic part of the Bethe-Salpeter equation matrices for GT diff --git a/src/GT/GTpp_phBSE_dynamical_kernel_B.f90 b/src/GT/RGTpp_phBSE_dynamic_kernel_B.f90 similarity index 94% rename from src/GT/GTpp_phBSE_dynamical_kernel_B.f90 rename to src/GT/RGTpp_phBSE_dynamic_kernel_B.f90 index 39960d2..add3725 100644 --- a/src/GT/GTpp_phBSE_dynamical_kernel_B.f90 +++ b/src/GT/RGTpp_phBSE_dynamic_kernel_B.f90 @@ -1,4 +1,4 @@ -subroutine GTpp_phBSE_dynamic_kernel_B(eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,lambda,eGT,Omega1,Omega2,rho1,rho2,OmBSE,TB,ZB) +subroutine RGTpp_phBSE_dynamic_kernel_B(eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,lambda,eGT,Omega1,Omega2,rho1,rho2,OmBSE,TB,ZB) ! Compute the off-diagonal dynamic part of the Bethe-Salpeter equation matrices for GT diff --git a/src/GT/GTpp_phBSE_dynamic_perturbation.f90 b/src/GT/RGTpp_phBSE_dynamic_perturbation.f90 similarity index 91% rename from src/GT/GTpp_phBSE_dynamic_perturbation.f90 rename to src/GT/RGTpp_phBSE_dynamic_perturbation.f90 index 0baa763..bb8dace 100644 --- a/src/GT/GTpp_phBSE_dynamic_perturbation.f90 +++ b/src/GT/RGTpp_phBSE_dynamic_perturbation.f90 @@ -1,4 +1,4 @@ -subroutine GTpp_phBSE_dynamic_perturbation(ispin,dTDA,eta,nBas,nC,nO,nV,nR,nS,nOOab,nVVab,nOOaa,nVVaa,Om1ab,Om2ab,Om1aa,Om2aa, & +subroutine RGTpp_phBSE_dynamic_perturbation(ispin,dTDA,eta,nBas,nC,nO,nV,nR,nS,nOOab,nVVab,nOOaa,nVVaa,Om1ab,Om2ab,Om1aa,Om2aa, & rho1ab,rho2ab,rho1aa,rho2aa,eT,eGT,dipole_int,OmBSE,XpY,XmY,TAab,TAaa) ! Compute dynamical effects via perturbation theory for BSE@GT @@ -81,11 +81,11 @@ subroutine GTpp_phBSE_dynamic_perturbation(ispin,dTDA,eta,nBas,nC,nO,nV,nR,nS,nO ! Compute dynamical T-matrix for alpha-beta block - call GTpp_phBSE_dynamic_kernel_A(eta,nBas,nC,nO,nV,nR,nS,nOOab,nVVab,1d0,eGT,Om1ab,Om2ab,rho1ab,rho2ab,OmBSE(ia),dTAab,ZAab) + call RGTpp_phBSE_dynamic_kernel_A(eta,nBas,nC,nO,nV,nR,nS,nOOab,nVVab,1d0,eGT,Om1ab,Om2ab,rho1ab,rho2ab,OmBSE(ia),dTAab,ZAab) ! Compute dynamical T-matrix for alpha-beta block - call GTpp_phBSE_dynamic_kernel_A(eta,nBas,nC,nO,nV,nR,nS,nOOaa,nVVaa,1d0,eGT,Om1aa,Om2aa,rho1aa,rho2aa,OmBSE(ia),dTAaa,ZAaa) + call RGTpp_phBSE_dynamic_kernel_A(eta,nBas,nC,nO,nV,nR,nS,nOOaa,nVVaa,1d0,eGT,Om1aa,Om2aa,rho1aa,rho2aa,OmBSE(ia),dTAaa,ZAaa) X(:) = 0.5d0*(XpY(ia,:) + XmY(ia,:)) Y(:) = 0.5d0*(XpY(ia,:) - XmY(ia,:)) diff --git a/src/GT/GTpp_phBSE_static_kernel_A.f90 b/src/GT/RGTpp_phBSE_static_kernel_A.f90 similarity index 94% rename from src/GT/GTpp_phBSE_static_kernel_A.f90 rename to src/GT/RGTpp_phBSE_static_kernel_A.f90 index f3721a3..b56e166 100644 --- a/src/GT/GTpp_phBSE_static_kernel_A.f90 +++ b/src/GT/RGTpp_phBSE_static_kernel_A.f90 @@ -1,4 +1,4 @@ -subroutine GTpp_phBSE_static_kernel_A(eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,lambda,Omega1,rho1,Omega2,rho2,KA) +subroutine RGTpp_phBSE_static_kernel_A(eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,lambda,Omega1,rho1,Omega2,rho2,KA) ! Compute the OOVV block of the static T-matrix diff --git a/src/GT/GTpp_phBSE_static_kernel_B.f90 b/src/GT/RGTpp_phBSE_static_kernel_B.f90 similarity index 93% rename from src/GT/GTpp_phBSE_static_kernel_B.f90 rename to src/GT/RGTpp_phBSE_static_kernel_B.f90 index dbde257..e247e90 100644 --- a/src/GT/GTpp_phBSE_static_kernel_B.f90 +++ b/src/GT/RGTpp_phBSE_static_kernel_B.f90 @@ -1,4 +1,4 @@ -subroutine GTpp_phBSE_static_kernel_B(eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,lambda,Omega1,rho1,Omega2,rho2,KB) +subroutine RGTpp_phBSE_static_kernel_B(eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,lambda,Omega1,rho1,Omega2,rho2,KB) ! Compute the OVVO block of the static T-matrix diff --git a/src/GT/GTpp_plot_self_energy.f90 b/src/GT/RGTpp_plot_self_energy.f90 similarity index 82% rename from src/GT/GTpp_plot_self_energy.f90 rename to src/GT/RGTpp_plot_self_energy.f90 index 5672e3b..10216e2 100644 --- a/src/GT/GTpp_plot_self_energy.f90 +++ b/src/GT/RGTpp_plot_self_energy.f90 @@ -1,4 +1,4 @@ -subroutine GTpp_plot_self_energy(nBas,nC,nO,nV,nR,nOOs,nVVs,nOOt,nVVt,eHF,eGT,Om1s,rho1s,Om2s,rho2s, & +subroutine RGTpp_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 @@ -29,7 +29,7 @@ subroutine GTpp_plot_self_energy(nBas,nC,nO,nV,nR,nOOs,nVVs,nOOt,nVVt,eHF,eGT,Om integer :: p,g integer :: nGrid double precision :: wmin,wmax,dw - double precision,external :: GTpp_SigC,GTpp_dSigC + double precision,external :: RGTpp_SigC,RGTpp_dSigC double precision,allocatable :: w(:) double precision,allocatable :: SigC(:,:) double precision,allocatable :: Z(:,:) @@ -64,8 +64,8 @@ subroutine GTpp_plot_self_energy(nBas,nC,nO,nV,nR,nOOs,nVVs,nOOt,nVVt,eHF,eGT,Om do g=1,nGrid do p=nC+1,nBas-nR - SigC(p,g) = GTpp_SigC(p,w(g),eta,nBas,nC,nO,nV,nR,nOOs,nVVs,nOOt,nVVt,eGT,Om1s,rho1s,Om2s,rho2s,Om1t,rho1t,Om2t,rho2t) - Z(p,g) = GTpp_dSigC(p,w(g),eta,nBas,nC,nO,nV,nR,nOOs,nVVs,nOOt,nVVt,eGT,Om1s,rho1s,Om2s,rho2s,Om1t,rho1t,Om2t,rho2t) + SigC(p,g) = RGTpp_SigC(p,w(g),eta,nBas,nC,nO,nV,nR,nOOs,nVVs,nOOt,nVVt,eGT,Om1s,rho1s,Om2s,rho2s,Om1t,rho1t,Om2t,rho2t) + Z(p,g) = RGTpp_dSigC(p,w(g),eta,nBas,nC,nO,nV,nR,nOOs,nVVs,nOOt,nVVt,eGT,Om1s,rho1s,Om2s,rho2s,Om1t,rho1t,Om2t,rho2t) end do end do @@ -84,10 +84,10 @@ subroutine GTpp_plot_self_energy(nBas,nC,nO,nV,nR,nOOs,nVVs,nOOt,nVVt,eHF,eGT,Om ! Dump quantities in files as a function of w - open(unit=8 ,file='GTpp_SigC.dat') - open(unit=9 ,file='GTpp_freq.dat') - open(unit=10 ,file='GTpp_Z.dat') - open(unit=11 ,file='GTpp_A.dat') + open(unit=8 ,file='RGTpp_SigC.dat') + open(unit=9 ,file='RGTpp_freq.dat') + open(unit=10 ,file='RGTpp_Z.dat') + open(unit=11 ,file='RGTpp_A.dat') do g=1,nGrid write(8 ,*) w(g)*HaToeV,(SigC(p,g)*HaToeV,p=nC+1,nBas-nR) diff --git a/src/GT/GTpp_ppBSE.f90 b/src/GT/RGTpp_ppBSE.f90 similarity index 85% rename from src/GT/GTpp_ppBSE.f90 rename to src/GT/RGTpp_ppBSE.f90 index cedaa1d..e3a6f6a 100644 --- a/src/GT/GTpp_ppBSE.f90 +++ b/src/GT/RGTpp_ppBSE.f90 @@ -1,4 +1,4 @@ -subroutine GTpp_ppBSE(TDA_T,TDA,dBSE,dTDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,nOOab,nVVab,nOOaa,nVVaa, & +subroutine RGTpp_ppBSE(TDA_T,TDA,dBSE,dTDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,nOOab,nVVab,nOOaa,nVVaa, & Om1ab,X1ab,Y1ab,Om2ab,X2ab,Y2ab,rho1ab,rho2ab,Om1aa,X1aa,Y1aa,Om2aa,X2aa,Y2aa,rho1aa,rho2aa, & ERI,dipole_int,eT,eGT,EcBSE) @@ -105,11 +105,11 @@ subroutine GTpp_ppBSE(TDA_T,TDA,dBSE,dTDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,n deallocate(Bpp,Cpp,Dpp) allocate(TBab(nVVs,nOOs),TCab(nVVs,nVVs),TDab(nOOs,nOOs)) - if(.not.TDA_T) call GTpp_ppBSE_static_kernel_B(ispin,eta,nBas,nC,nO,nV,nR,nOOab,nVVab,nOOs,nVVs,1d0, & + if(.not.TDA_T) call RGTpp_ppBSE_static_kernel_B(ispin,eta,nBas,nC,nO,nV,nR,nOOab,nVVab,nOOs,nVVs,1d0, & Om1ab,rho1ab,Om2ab,rho2ab,TBab) - call GTpp_ppBSE_static_kernel_C(ispin,eta,nBas,nC,nO,nV,nR,nOOab,nVVab,nOOs,nVVs,1d0, & + call RGTpp_ppBSE_static_kernel_C(ispin,eta,nBas,nC,nO,nV,nR,nOOab,nVVab,nOOs,nVVs,1d0, & Om1ab,rho1ab,Om2ab,rho2ab,TCab) - call GTpp_ppBSE_static_kernel_D(ispin,eta,nBas,nC,nO,nV,nR,nOOab,nVVab,nOOs,nVVs,1d0, & + call RGTpp_ppBSE_static_kernel_D(ispin,eta,nBas,nC,nO,nV,nR,nOOab,nVVab,nOOs,nVVs,1d0, & Om1ab,rho1ab,Om2ab,rho2ab,TDab) !----------------------------------------! @@ -129,11 +129,11 @@ subroutine GTpp_ppBSE(TDA_T,TDA,dBSE,dTDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,n deallocate(Bpp,Cpp,Dpp) allocate(TBaa(nVVs,nOOs),TCaa(nVVs,nVVs),TDaa(nOOs,nOOs)) - if(.not.TDA_T) call GTpp_ppBSE_static_kernel_B(ispin,eta,nBas,nC,nO,nV,nR,nOOaa,nVVaa,nOOs,nVVs,1d0, & + if(.not.TDA_T) call RGTpp_ppBSE_static_kernel_B(ispin,eta,nBas,nC,nO,nV,nR,nOOaa,nVVaa,nOOs,nVVs,1d0, & Om1aa,rho1aa,Om2aa,rho2aa,TBaa) - call GTpp_ppBSE_static_kernel_C(ispin,eta,nBas,nC,nO,nV,nR,nOOaa,nVVaa,nOOs,nVVs,1d0, & + call RGTpp_ppBSE_static_kernel_C(ispin,eta,nBas,nC,nO,nV,nR,nOOaa,nVVaa,nOOs,nVVs,1d0, & Om1aa,rho1aa,Om2aa,rho2aa,TCaa) - call GTpp_ppBSE_static_kernel_D(ispin,eta,nBas,nC,nO,nV,nR,nOOaa,nVVaa,nOOs,nVVs,1d0, & + call RGTpp_ppBSE_static_kernel_D(ispin,eta,nBas,nC,nO,nV,nR,nOOaa,nVVaa,nOOs,nVVs,1d0, & Om1aa,rho1aa,Om2aa,rho2aa,TDaa) !----------------------------------! @@ -189,11 +189,11 @@ subroutine GTpp_ppBSE(TDA_T,TDA,dBSE,dTDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,n deallocate(Bpp,Cpp,Dpp) allocate(TBab(nVVt,nOOt),TCab(nVVt,nVVt),TDab(nOOt,nOOt)) - if(.not.TDA_T) call GTpp_ppBSE_static_kernel_B(ispin,eta,nBas,nC,nO,nV,nR,nOOab,nVVab,nOOt,nVVt,1d0, & + if(.not.TDA_T) call RGTpp_ppBSE_static_kernel_B(ispin,eta,nBas,nC,nO,nV,nR,nOOab,nVVab,nOOt,nVVt,1d0, & Om1ab,rho1ab,Om2ab,rho2ab,TBab) - call GTpp_ppBSE_static_kernel_C(ispin,eta,nBas,nC,nO,nV,nR,nOOab,nVVab,nOOt,nVVt,1d0, & + call RGTpp_ppBSE_static_kernel_C(ispin,eta,nBas,nC,nO,nV,nR,nOOab,nVVab,nOOt,nVVt,1d0, & Om1ab,rho1ab,Om2ab,rho2ab,TCab) - call GTpp_ppBSE_static_kernel_D(ispin,eta,nBas,nC,nO,nV,nR,nOOab,nVVab,nOOt,nVVt,1d0, & + call RGTpp_ppBSE_static_kernel_D(ispin,eta,nBas,nC,nO,nV,nR,nOOab,nVVab,nOOt,nVVt,1d0, & Om1ab,rho1ab,Om2ab,rho2ab,TDab) !----------------------------------------! @@ -213,11 +213,11 @@ subroutine GTpp_ppBSE(TDA_T,TDA,dBSE,dTDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,n deallocate(Bpp,Cpp,Dpp) allocate(TBaa(nVVt,nOOt),TCaa(nVVt,nVVt),TDaa(nOOt,nOOt)) - if(.not.TDA_T) call GTpp_ppBSE_static_kernel_B(ispin,eta,nBas,nC,nO,nV,nR,nOOaa,nVVaa,nOOt,nVVt,1d0, & + if(.not.TDA_T) call RGTpp_ppBSE_static_kernel_B(ispin,eta,nBas,nC,nO,nV,nR,nOOaa,nVVaa,nOOt,nVVt,1d0, & Om1aa,rho1aa,Om2aa,rho2aa,TBaa) - call GTpp_ppBSE_static_kernel_C(ispin,eta,nBas,nC,nO,nV,nR,nOOaa,nVVaa,nOOt,nVVt,1d0, & + call RGTpp_ppBSE_static_kernel_C(ispin,eta,nBas,nC,nO,nV,nR,nOOaa,nVVaa,nOOt,nVVt,1d0, & Om1aa,rho1aa,Om2aa,rho2aa,TCaa) - call GTpp_ppBSE_static_kernel_D(ispin,eta,nBas,nC,nO,nV,nR,nOOaa,nVVaa,nOOt,nVVt,1d0, & + call RGTpp_ppBSE_static_kernel_D(ispin,eta,nBas,nC,nO,nV,nR,nOOaa,nVVaa,nOOt,nVVt,1d0, & Om1aa,rho1aa,Om2aa,rho2aa,TDaa) !----------------------------------! diff --git a/src/GT/GTpp_ppBSE_static_kernel_B.f90 b/src/GT/RGTpp_ppBSE_static_kernel_B.f90 similarity index 96% rename from src/GT/GTpp_ppBSE_static_kernel_B.f90 rename to src/GT/RGTpp_ppBSE_static_kernel_B.f90 index 4478184..21a16ce 100644 --- a/src/GT/GTpp_ppBSE_static_kernel_B.f90 +++ b/src/GT/RGTpp_ppBSE_static_kernel_B.f90 @@ -1,4 +1,4 @@ -subroutine GTpp_ppBSE_static_kernel_B(ispin,eta,nBas,nC,nO,nV,nR,nOO,nVV,nOOx,nVVx,lambda,Om1,rho1,Om2,rho2,TB) +subroutine RGTpp_ppBSE_static_kernel_B(ispin,eta,nBas,nC,nO,nV,nR,nOO,nVV,nOOx,nVVx,lambda,Om1,rho1,Om2,rho2,TB) ! Compute the VVOO block of the static T-matrix diff --git a/src/GT/GTpp_ppBSE_static_kernel_C.f90 b/src/GT/RGTpp_ppBSE_static_kernel_C.f90 similarity index 96% rename from src/GT/GTpp_ppBSE_static_kernel_C.f90 rename to src/GT/RGTpp_ppBSE_static_kernel_C.f90 index c807f70..c94360f 100644 --- a/src/GT/GTpp_ppBSE_static_kernel_C.f90 +++ b/src/GT/RGTpp_ppBSE_static_kernel_C.f90 @@ -1,4 +1,4 @@ -subroutine GTpp_ppBSE_static_kernel_C(ispin,eta,nBas,nC,nO,nV,nR,nOO,nVV,nOOx,nVVx,lambda,Om1,rho1,Om2,rho2,TC) +subroutine RGTpp_ppBSE_static_kernel_C(ispin,eta,nBas,nC,nO,nV,nR,nOO,nVV,nOOx,nVVx,lambda,Om1,rho1,Om2,rho2,TC) ! Compute the VVVV block of the static T-matrix diff --git a/src/GT/GTpp_ppBSE_static_kernel_D.f90 b/src/GT/RGTpp_ppBSE_static_kernel_D.f90 similarity index 96% rename from src/GT/GTpp_ppBSE_static_kernel_D.f90 rename to src/GT/RGTpp_ppBSE_static_kernel_D.f90 index 0bf993f..d349ee3 100644 --- a/src/GT/GTpp_ppBSE_static_kernel_D.f90 +++ b/src/GT/RGTpp_ppBSE_static_kernel_D.f90 @@ -1,4 +1,4 @@ -subroutine GTpp_ppBSE_static_kernel_D(ispin,eta,nBas,nC,nO,nV,nR,nOO,nVV,nOOx,nVVx,lambda,Om1,rho1,Om2,rho2,TD) +subroutine RGTpp_ppBSE_static_kernel_D(ispin,eta,nBas,nC,nO,nV,nR,nOO,nVV,nOOx,nVVx,lambda,Om1,rho1,Om2,rho2,TD) ! Compute the OOOO block of the static T-matrix diff --git a/src/GT/GTpp_self_energy.f90 b/src/GT/RGTpp_self_energy.f90 similarity index 96% rename from src/GT/GTpp_self_energy.f90 rename to src/GT/RGTpp_self_energy.f90 index 45e940c..12f5d1e 100644 --- a/src/GT/GTpp_self_energy.f90 +++ b/src/GT/RGTpp_self_energy.f90 @@ -1,4 +1,4 @@ -subroutine GTpp_self_energy(eta,nBas,nC,nO,nV,nR,nOOs,nVVs,nOOt,nVVt,e,Om1s,rho1s,Om2s,rho2s,Om1t,rho1t,Om2t,rho2t,EcGM,Sig,Z) +subroutine RGTpp_self_energy(eta,nBas,nC,nO,nV,nR,nOOs,nVVs,nOOt,nVVt,e,Om1s,rho1s,Om2s,rho2s,Om1t,rho1t,Om2t,rho2t,EcGM,Sig,Z) ! Compute the correlation part of the T-matrix self-energy and the renormalization factor diff --git a/src/GT/GTpp_self_energy_diag.f90 b/src/GT/RGTpp_self_energy_diag.f90 similarity index 96% rename from src/GT/GTpp_self_energy_diag.f90 rename to src/GT/RGTpp_self_energy_diag.f90 index 8675f52..d2c0c1c 100644 --- a/src/GT/GTpp_self_energy_diag.f90 +++ b/src/GT/RGTpp_self_energy_diag.f90 @@ -1,4 +1,4 @@ -subroutine GTpp_self_energy_diag(eta,nBas,nC,nO,nV,nR,nOOs,nVVs,nOOt,nVVt,e,Om1s,rho1s,Om2s,rho2s,Om1t,rho1t,Om2t,rho2t, & +subroutine RGTpp_self_energy_diag(eta,nBas,nC,nO,nV,nR,nOOs,nVVs,nOOt,nVVt,e,Om1s,rho1s,Om2s,rho2s,Om1t,rho1t,Om2t,rho2t, & EcGM,Sig,Z) ! Compute diagonal of the correlation part of the T-matrix self-energy diff --git a/src/GT/evRGTeh.f90 b/src/GT/evRGTeh.f90 index 508cb63..6a71e98 100644 --- a/src/GT/evRGTeh.f90 +++ b/src/GT/evRGTeh.f90 @@ -131,13 +131,13 @@ subroutine evRGTeh(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,d ! Compute spectral weights - call GTeh_excitation_density(nBas,nC,nO,nR,nS,ERI,XpY,XmY,rhoL,rhoR) + call RGTeh_excitation_density(nBas,nC,nO,nR,nS,ERI,XpY,XmY,rhoL,rhoR) ! Compute correlation part of the self-energy if(regularize) call GTeh_regularization(nBas,nC,nO,nV,nR,nS,eGT,Om,rhoL,rhoR) - call GTeh_self_energy_diag(eta,nBas,nC,nO,nV,nR,nS,eGT,Om,rhoL,rhoR,EcGM,Sig,Z) + call RGTeh_self_energy_diag(eta,nBas,nC,nO,nV,nR,nS,eGT,Om,rhoL,rhoR,EcGM,Sig,Z) ! Solve the quasi-particle equation @@ -155,7 +155,7 @@ subroutine evRGTeh(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,d write(*,*) ' *** Quasiparticle energies obtained by root search *** ' write(*,*) - call GTeh_QP_graph(eta,nBas,nC,nO,nV,nR,nS,eHF,Om,rhoL,rhoR,eOld,eOld,eGT,Z) + call RGTeh_QP_graph(eta,nBas,nC,nO,nV,nR,nS,eHF,Om,rhoL,rhoR,eOld,eOld,eGT,Z) end if diff --git a/src/GT/evRGTpp.f90 b/src/GT/evRGTpp.f90 index 4df94b4..cd2ea89 100644 --- a/src/GT/evRGTpp.f90 +++ b/src/GT/evRGTpp.f90 @@ -178,10 +178,10 @@ subroutine evRGTpp(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,B !---------------------------------------------- iblock = 3 - call GTpp_excitation_density(iblock,nBas,nC,nO,nV,nR,nOOs,nVVs,ERI,X1s,Y1s,rho1s,X2s,Y2s,rho2s) + call RGTpp_excitation_density(iblock,nBas,nC,nO,nV,nR,nOOs,nVVs,ERI,X1s,Y1s,rho1s,X2s,Y2s,rho2s) iblock = 4 - call GTpp_excitation_density(iblock,nBas,nC,nO,nV,nR,nOOt,nVVt,ERI,X1t,Y1t,rho1t,X2t,Y2t,rho2t) + call RGTpp_excitation_density(iblock,nBas,nC,nO,nV,nR,nOOt,nVVt,ERI,X1t,Y1t,rho1t,X2t,Y2t,rho2t) !---------------------------------------------- ! Compute T-matrix version of the self-energy @@ -192,7 +192,7 @@ subroutine evRGTpp(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,B call GTpp_regularization(eta,nBas,nC,nO,nV,nR,nOOt,nVVt,eGT,Om1t,rho1t,Om2t,rho2t) end if - call GTpp_self_energy_diag(eta,nBas,nC,nO,nV,nR,nooS,nVVt,nOOt,nVVt,eGT,Om1s,rho1s,Om2s,rho2s, & + call RGTpp_self_energy_diag(eta,nBas,nC,nO,nV,nR,nooS,nVVt,nOOt,nVVt,eGT,Om1s,rho1s,Om2s,rho2s, & Om1t,rho1t,Om2t,rho2t,EcGM,Sig,Z) !---------------------------------------------- @@ -211,7 +211,7 @@ subroutine evRGTpp(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,B write(*,*) ' *** Quasiparticle energies obtained by root search *** ' write(*,*) - call GTpp_QP_graph(eta,nBas,nC,nO,nV,nR,nOOs,nVVs,nOOt,nVVt,eHF,Om1s,rho1s,Om2s,rho2s, & + call RGTpp_QP_graph(eta,nBas,nC,nO,nV,nR,nOOs,nVVs,nOOt,nVVt,eHF,Om1s,rho1s,Om2s,rho2s, & Om1t,rho1t,Om2t,rho2t,eOld,eOld,eGT,Z) end if @@ -252,7 +252,7 @@ subroutine evRGTpp(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,B if(BSE) then - call GTpp_phBSE(TDA_T,TDA,dBSE,dTDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,nOOs,nVVs,nOOt,nVVt, & + call RGTpp_phBSE(TDA_T,TDA,dBSE,dTDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,nOOs,nVVs,nOOt,nVVt, & Om1s,X1s,Y1s,Om2s,X2s,Y2s,rho1s,rho2s,Om1t,X1t,Y1t,Om2t,X2t,Y2t,rho1t,rho2t, & ERI,dipole_int,eGT,eGT,EcBSE) @@ -288,7 +288,7 @@ subroutine evRGTpp(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,B end if - call GTpp_phACFDT(exchange_kernel,doXBS,.false.,TDA_T,TDA,BSE,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS, & + call RGTpp_phACFDT(exchange_kernel,doXBS,.false.,TDA_T,TDA,BSE,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS, & nOOs,nVVs,nOOt,nVVt,Om1s,X1s,Y1s,Om2s,X2s,Y2s,rho1s,rho2s,Om1t,X1t,Y1t, & Om2t,X2t,Y2t,rho1t,rho2t,ERI,eGT,eGT,EcBSE) diff --git a/src/GT/qsRGTeh.f90 b/src/GT/qsRGTeh.f90 index 3cb9f94..5e0263e 100644 --- a/src/GT/qsRGTeh.f90 +++ b/src/GT/qsRGTeh.f90 @@ -206,11 +206,11 @@ subroutine qsRGTeh(dotest, maxSCF, thresh, max_diis, doACFDT, exchange_kernel, d ! Compute correlation part of the self-energy - call GTeh_excitation_density(nOrb,nC,nO,nR,nS,ERI_MO,XpY,XmY,rhoL,rhoR) + call RGTeh_excitation_density(nOrb,nC,nO,nR,nS,ERI_MO,XpY,XmY,rhoL,rhoR) if(regularize) call GTeh_regularization(nOrb,nC,nO,nV,nR,nS,eGT,Om,rhoL,rhoR) - call GTeh_self_energy(eta,nOrb,nC,nO,nV,nR,nS,eGT,Om,rhoL,rhoR,EcGM,Sig,Z) + call RGTeh_self_energy(eta,nOrb,nC,nO,nV,nR,nS,eGT,Om,rhoL,rhoR,EcGM,Sig,Z) ! Make correlation self-energy Hermitian and transform it back to AO basis diff --git a/src/GT/qsRGTpp.f90 b/src/GT/qsRGTpp.f90 index 43c861d..89841bf 100644 --- a/src/GT/qsRGTpp.f90 +++ b/src/GT/qsRGTpp.f90 @@ -236,17 +236,17 @@ subroutine qsRGTpp(dotest, maxSCF, thresh, max_diis, doACFDT, exchange_kernel, d ! Compute correlation part of the self-energy iblock = 3 - call GTpp_excitation_density(iblock,nOrb,nC,nO,nV,nR,nOOs,nVVs,ERI_MO,X1s,Y1s,rho1s,X2s,Y2s,rho2s) + call RGTpp_excitation_density(iblock,nOrb,nC,nO,nV,nR,nOOs,nVVs,ERI_MO,X1s,Y1s,rho1s,X2s,Y2s,rho2s) iblock = 4 - call GTpp_excitation_density(iblock,nOrb,nC,nO,nV,nR,nOOt,nVVt,ERI_MO,X1t,Y1t,rho1t,X2t,Y2t,rho2t) + call RGTpp_excitation_density(iblock,nOrb,nC,nO,nV,nR,nOOt,nVVt,ERI_MO,X1t,Y1t,rho1t,X2t,Y2t,rho2t) if(regularize) then call GTpp_regularization(eta,nOrb,nC,nO,nV,nR,nOOs,nVVs,eGT,Om1s,rho1s,Om2s,rho2s) call GTpp_regularization(eta,nOrb,nC,nO,nV,nR,nOOt,nVVt,eGT,Om1t,rho1t,Om2t,rho2t) end if - call GTpp_self_energy(eta,nOrb,nC,nO,nV,nR,nOOs,nVVs,nOOt,nVVt,eGT,Om1s,rho1s,Om2s,rho2s, & + call RGTpp_self_energy(eta,nOrb,nC,nO,nV,nR,nOOs,nVVs,nOOt,nVVt,eGT,Om1s,rho1s,Om2s,rho2s, & Om1t,rho1t,Om2t,rho2t,EcGM,Sig,Z) ! Make correlation self-energy Hermitian and transform it back to AO basis @@ -362,7 +362,7 @@ subroutine qsRGTpp(dotest, maxSCF, thresh, max_diis, doACFDT, exchange_kernel, d if(dophBSE) then - call GTpp_phBSE(TDA_T,TDA,dBSE,dTDA,singlet,triplet,eta,nOrb,nC,nO,nV,nR,nS,nOOs,nVVs,nOOt,nVVt, & + call RGTpp_phBSE(TDA_T,TDA,dBSE,dTDA,singlet,triplet,eta,nOrb,nC,nO,nV,nR,nS,nOOs,nVVs,nOOt,nVVt, & Om1s,X1s,Y1s,Om2s,X2s,Y2s,rho1s,rho2s,Om1t,X1t,Y1t,Om2t,X2t,Y2t,rho1t,rho2t, & ERI_MO,dipole_int_MO,eGT,eGT,EcBSE) @@ -398,7 +398,7 @@ subroutine qsRGTpp(dotest, maxSCF, thresh, max_diis, doACFDT, exchange_kernel, d end if - call GTpp_phACFDT(exchange_kernel,doXBS,.false.,TDA_T,TDA,dophBSE,singlet,triplet,eta,nOrb,nC,nO,nV,nR,nS, & + call RGTpp_phACFDT(exchange_kernel,doXBS,.false.,TDA_T,TDA,dophBSE,singlet,triplet,eta,nOrb,nC,nO,nV,nR,nS, & nOOs,nVVs,nOOt,nVVt,Om1s,X1s,Y1s,Om2s,X2s,Y2s,rho1s,rho2s,Om1t,X1t,Y1t, & Om2t,X2t,Y2t,rho1t,rho2t,ERI_MO,eGT,eGT,EcBSE) diff --git a/src/GT/ufG0T0pp.f90 b/src/GT/ufRG0T0pp.f90 similarity index 98% rename from src/GT/ufG0T0pp.f90 rename to src/GT/ufRG0T0pp.f90 index deacece..1e398f9 100644 --- a/src/GT/ufG0T0pp.f90 +++ b/src/GT/ufRG0T0pp.f90 @@ -1,4 +1,4 @@ -subroutine ufG0T0pp(dotest,TDA_T,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF) +subroutine ufRG0T0pp(dotest,TDA_T,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF) ! Upfolded G0T0pp equations @@ -135,7 +135,7 @@ subroutine ufG0T0pp(dotest,TDA_T,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF) ! Compute excitation densities - call GTpp_excitation_density(iblock,nBas,nC,nO,nV,nR,nOOs,nVVs,ERI,X1s,Y1s,rho1s,X2s,Y2s,rho2s) + call RGTpp_excitation_density(iblock,nBas,nC,nO,nV,nR,nOOs,nVVs,ERI,X1s,Y1s,rho1s,X2s,Y2s,rho2s) deallocate(Bpp,Cpp,Dpp,X1s,Y1s,X2s,Y2s) @@ -160,7 +160,7 @@ subroutine ufG0T0pp(dotest,TDA_T,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF) ! Compute excitation densities - call GTpp_excitation_density(iblock,nBas,nC,nO,nV,nR,nOOt,nVVt,ERI,X1t,Y1t,rho1t,X2t,Y2t,rho2t) + call RGTpp_excitation_density(iblock,nBas,nC,nO,nV,nR,nOOt,nVVt,ERI,X1t,Y1t,rho1t,X2t,Y2t,rho2t) deallocate(Bpp,Cpp,Dpp,X1t,Y1t,X2t,Y2t)