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fix GM correlation energy in SRG

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This commit is contained in:
Pierre-Francois Loos 2023-11-02 16:53:07 +01:00
parent 4c9841c5cd
commit ffe8065339
3 changed files with 25 additions and 24 deletions
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8
input/methods
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@ -1,7 +1,7 @@
# RHF UHF GHF ROHF # RHF UHF GHF ROHF
F F T F T F F F
# MP2 MP3 # MP2 MP3
T T F F
# CCD pCCD DCD CCSD CCSD(T) # CCD pCCD DCD CCSD CCSD(T)
F F F F F F F F F F
# drCCD rCCD crCCD lCCD # drCCD rCCD crCCD lCCD
@ -11,8 +11,8 @@
# phRPA phRPAx crRPA ppRPA # phRPA phRPAx crRPA ppRPA
F F F F F F F F
# G0F2 evGF2 qsGF2 G0F3 evGF3 # G0F2 evGF2 qsGF2 G0F3 evGF3
F T F F F F F F F F
# G0W0 evGW qsGW SRG-qsGW ufG0W0 ufGW # G0W0 evGW qsGW SRG-qsGW ufG0W0 ufGW
F F F F F F T F F F F F
# G0T0pp evGTpp qsGTpp G0T0eh evGTeh qsGTeh # G0T0pp evGTpp qsGTpp G0T0eh evGTeh qsGTeh
F F F F F F F F F F F F

2
input/options
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@ -1,5 +1,5 @@
# HF: maxSCF thresh DIIS guess mix_guess level_shift stability # HF: maxSCF thresh DIIS guess mix_guess level_shift stability
1000 0.0000001 5 3 0.0 0.0 F 1000 0.00001 5 1 0.0 0.0 T
# MP: reg # MP: reg
F F
# CC: maxSCF thresh DIIS # CC: maxSCF thresh DIIS

33
src/GW/self_energy_correlation_SRG.f90
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@ -1,4 +1,4 @@
subroutine self_energy_correlation_SRG(eta,nBas,nC,nO,nV,nR,nS,e,Omega,rho,EcGM,SigC) subroutine self_energy_correlation_SRG(eta,nBas,nC,nO,nV,nR,nS,e,Om,rho,EcGM,SigC)
! Compute correlation part of the self-energy ! Compute correlation part of the self-energy
@ -15,7 +15,7 @@ subroutine self_energy_correlation_SRG(eta,nBas,nC,nO,nV,nR,nS,e,Omega,rho,EcGM,
integer,intent(in) :: nR integer,intent(in) :: nR
integer,intent(in) :: nS integer,intent(in) :: nS
double precision,intent(in) :: e(nBas) double precision,intent(in) :: e(nBas)
double precision,intent(in) :: Omega(nS) double precision,intent(in) :: Om(nS)
double precision,intent(in) :: rho(nBas,nBas,nS) double precision,intent(in) :: rho(nBas,nBas,nS)
! Local variables ! Local variables
@ -23,7 +23,7 @@ subroutine self_energy_correlation_SRG(eta,nBas,nC,nO,nV,nR,nS,e,Omega,rho,EcGM,
integer :: i,j,a,b integer :: i,j,a,b
integer :: p,q,r integer :: p,q,r
integer :: m integer :: m
double precision :: Dpim,Dqim,Dpam,Dqam double precision :: Dpim,Dqim,Dpam,Dqam,Diam
double precision :: t1,t2 double precision :: t1,t2
! Output variables ! Output variables
@ -44,7 +44,7 @@ subroutine self_energy_correlation_SRG(eta,nBas,nC,nO,nV,nR,nS,e,Omega,rho,EcGM,
call wall_time(t1) call wall_time(t1)
!$OMP PARALLEL & !$OMP PARALLEL &
!$OMP SHARED(SigC,rho,eta,nS,nC,nO,nBas,nR,e,Omega) & !$OMP SHARED(SigC,rho,eta,nS,nC,nO,nBas,nR,e,Om) &
!$OMP PRIVATE(m,i,q,p,Dpim,Dqim) & !$OMP PRIVATE(m,i,q,p,Dpim,Dqim) &
!$OMP DEFAULT(NONE) !$OMP DEFAULT(NONE)
!$OMP DO !$OMP DO
@ -52,8 +52,8 @@ subroutine self_energy_correlation_SRG(eta,nBas,nC,nO,nV,nR,nS,e,Omega,rho,EcGM,
do p=nC+1,nBas-nR do p=nC+1,nBas-nR
do m=1,nS do m=1,nS
do i=nC+1,nO do i=nC+1,nO
Dpim = e(p) - e(i) + Omega(m) Dpim = e(p) - e(i) + Om(m)
Dqim = e(q) - e(i) + Omega(m) Dqim = e(q) - e(i) + Om(m)
SigC(p,q) = SigC(p,q) + 2d0*rho(p,i,m)*rho(q,i,m)*(1d0-dexp(-eta*Dpim*Dpim)*dexp(-eta*Dqim*Dqim)) & SigC(p,q) = SigC(p,q) + 2d0*rho(p,i,m)*rho(q,i,m)*(1d0-dexp(-eta*Dpim*Dpim)*dexp(-eta*Dqim*Dqim)) &
*(Dpim + Dqim)/(Dpim*Dpim + Dqim*Dqim) *(Dpim + Dqim)/(Dpim*Dpim + Dqim*Dqim)
end do end do
@ -70,7 +70,7 @@ subroutine self_energy_correlation_SRG(eta,nBas,nC,nO,nV,nR,nS,e,Omega,rho,EcGM,
call wall_time(t1) call wall_time(t1)
!$OMP PARALLEL & !$OMP PARALLEL &
!$OMP SHARED(SigC,rho,eta,nS,nC,nO,nR,nBas,e,Omega) & !$OMP SHARED(SigC,rho,eta,nS,nC,nO,nR,nBas,e,Om) &
!$OMP PRIVATE(m,a,q,p,Dpam,Dqam) & !$OMP PRIVATE(m,a,q,p,Dpam,Dqam) &
!$OMP DEFAULT(NONE) !$OMP DEFAULT(NONE)
!$OMP DO !$OMP DO
@ -78,8 +78,8 @@ subroutine self_energy_correlation_SRG(eta,nBas,nC,nO,nV,nR,nS,e,Omega,rho,EcGM,
do p=nC+1,nBas-nR do p=nC+1,nBas-nR
do m=1,nS do m=1,nS
do a=nO+1,nBas-nR do a=nO+1,nBas-nR
Dpam = e(p) - e(a) - Omega(m) Dpam = e(p) - e(a) - Om(m)
Dqam = e(q) - e(a)- Omega(m) Dqam = e(q) - e(a) - Om(m)
SigC(p,q) = SigC(p,q) + 2d0*rho(p,a,m)*rho(q,a,m)*(1d0-exp(-eta*Dpam*Dpam)*exp(-eta*Dqam*Dqam)) & SigC(p,q) = SigC(p,q) + 2d0*rho(p,a,m)*rho(q,a,m)*(1d0-exp(-eta*Dpam*Dpam)*exp(-eta*Dqam*Dqam)) &
*(Dpam + Dqam)/(Dpam*Dpam + Dqam*Dqam) *(Dpam + Dqam)/(Dpam*Dpam + Dqam*Dqam)
end do end do
@ -96,12 +96,13 @@ subroutine self_energy_correlation_SRG(eta,nBas,nC,nO,nV,nR,nS,e,Omega,rho,EcGM,
! Galitskii-Migdal correlation energy ! Galitskii-Migdal correlation energy
EcGM = 0d0 EcGM = 0d0
! do i=nC+1,nO do i=nC+1,nO
! do a=nO+1,nBas-nR do a=nO+1,nBas-nR
! do m=1,nS do m=1,nS
! EcGM = EcGM - 4d0*rho(a,i,jb)*rho(a,i,jb)*eps/(eps**2 + eta**2) Diam = e(a) - e(i) + Om(m)
! end do EcGM = EcGM - 4d0*rho(a,i,m)*rho(a,i,m)*(1d0-exp(-2d0*eta*Diam*Diam))/Diam
! end do end do
! end do end do
end do
end subroutine end subroutine