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renaming in GT

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This commit is contained in:
Pierre-Francois Loos 2024-09-03 16:44:57 +02:00
parent 85393db27f
commit 4ca7fff02f
33 changed files with 125 additions and 125 deletions
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8
src/GT/RG0T0eh.f90
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@ -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

16
src/GT/RG0T0pp.f90
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@ -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)

2
src/GT/RGT.f90
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@ -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

8
src/GT/GTeh_QP_graph.f90 → src/GT/RGTeh_QP_graph.f90
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@ -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

8
src/GT/GTeh_SigC.f90 → src/GT/RGTeh_SigC.f90
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@ -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

8
src/GT/GTeh_dSigC.f90 → src/GT/RGTeh_dSigC.f90
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@ -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

2
src/GT/GTeh_excitation_density.f90 → src/GT/RGTeh_excitation_density.f90
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@ -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

16
src/GT/GTeh_plot_self_energy.f90 → src/GT/RGTeh_plot_self_energy.f90
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@ -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)

2
src/GT/GTeh_self_energy.f90 → src/GT/RGTeh_self_energy.f90
View File

@ -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

2
src/GT/GTeh_self_energy_diag.f90 → src/GT/RGTeh_self_energy_diag.f90
View File

@ -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

8
src/GT/GTpp_QP_graph.f90 → src/GT/RGTpp_QP_graph.f90
View File

@ -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

12
src/GT/GTpp_SigC.f90 → src/GT/RGTpp_SigC.f90
View File

@ -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

12
src/GT/GTpp_dSigC.f90 → src/GT/RGTpp_dSigC.f90
View File

@ -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

2
src/GT/GTpp_excitation_density.f90 → src/GT/RGTpp_excitation_density.f90
View File

@ -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

26
src/GT/GTpp_phACFTD.f90 → src/GT/RGTpp_phACFTD.f90
View File

@ -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

14
src/GT/GTpp_phBSE.f90 → src/GT/RGTpp_phBSE.f90
View File

@ -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

2
src/GT/GTpp_phBSE_dynamical_kernel_A.f90 → src/GT/RGTpp_phBSE_dynamic_kernel_A.f90
View File

@ -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

2
src/GT/GTpp_phBSE_dynamical_kernel_B.f90 → src/GT/RGTpp_phBSE_dynamic_kernel_B.f90
View File

@ -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

6
src/GT/GTpp_phBSE_dynamic_perturbation.f90 → src/GT/RGTpp_phBSE_dynamic_perturbation.f90
View File

@ -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,:))

2
src/GT/GTpp_phBSE_static_kernel_A.f90 → src/GT/RGTpp_phBSE_static_kernel_A.f90
View File

@ -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

2
src/GT/GTpp_phBSE_static_kernel_B.f90 → src/GT/RGTpp_phBSE_static_kernel_B.f90
View File

@ -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

16
src/GT/GTpp_plot_self_energy.f90 → src/GT/RGTpp_plot_self_energy.f90
View File

@ -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)

26
src/GT/GTpp_ppBSE.f90 → src/GT/RGTpp_ppBSE.f90
View File

@ -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)
!----------------------------------!

2
src/GT/GTpp_ppBSE_static_kernel_B.f90 → src/GT/RGTpp_ppBSE_static_kernel_B.f90
View File

@ -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

2
src/GT/GTpp_ppBSE_static_kernel_C.f90 → src/GT/RGTpp_ppBSE_static_kernel_C.f90
View File

@ -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

2
src/GT/GTpp_ppBSE_static_kernel_D.f90 → src/GT/RGTpp_ppBSE_static_kernel_D.f90
View File

@ -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

2
src/GT/GTpp_self_energy.f90 → src/GT/RGTpp_self_energy.f90
View File

@ -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

2
src/GT/GTpp_self_energy_diag.f90 → src/GT/RGTpp_self_energy_diag.f90
View File

@ -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

6
src/GT/evRGTeh.f90
View File

@ -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

12
src/GT/evRGTpp.f90
View File

@ -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)

4
src/GT/qsRGTeh.f90
View File

@ -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

10
src/GT/qsRGTpp.f90
View File

@ -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)

6
src/GT/ufG0T0pp.f90 → src/GT/ufRG0T0pp.f90
View File

@ -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)