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cleanup a bit for SRGGW

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This commit is contained in:
Pierre-Francois Loos 2023-11-02 16:57:45 +01:00
parent ffe8065339
commit 7d9e68287c
3 changed files with 1 additions and 170 deletions
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3
src/GW/SRG_qsGW.f90
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@ -199,8 +199,7 @@ subroutine SRG_qsGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE,BSE
tex=tex+tex2-tex1
call wall_time(tsrg1)
call self_energy_correlation_SRG(eta,nBas,nC,nO,nV,nR,nS,eGW,OmRPA,rho_RPA,EcGM,SigC)
call renormalization_factor_SRG(eta,nBas,nC,nO,nV,nR,nS,eGW,OmRPA,rho_RPA,Z)
call SRG_self_energy(eta,nBas,nC,nO,nV,nR,nS,eGW,OmRPA,rho_RPA,EcGM,SigC,Z)
call wall_time(tsrg2)

60
src/GW/renormalization_factor_SRG.f90
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@ -1,60 +0,0 @@
subroutine renormalization_factor_SRG(eta,nBas,nC,nO,nV,nR,nS,e,Omega,rho,Z)
! Compute renormalization factor for GW
implicit none
include 'parameters.h'
! Input variables
double precision,intent(in) :: eta
integer,intent(in) :: nBas
integer,intent(in) :: nC
integer,intent(in) :: nO
integer,intent(in) :: nV
integer,intent(in) :: nR
integer,intent(in) :: nS
double precision,intent(in) :: e(nBas)
double precision,intent(in) :: Omega(nS)
double precision,intent(in) :: rho(nBas,nBas,nS)
! Local variables
integer :: p,i,a,m
double precision :: Dpim,Dpam
! Output variables
double precision,intent(out) :: Z(nBas)
! Initialize
Z(:) = 0d0
do p=nC+1,nBas-nR
do i=nC+1,nO
do m=1,nS
Dpim = e(p) - e(i) + Omega(m)
Z(p) = Z(p) - 2d0*rho(p,i,m)**2*(1d0-dexp(-2d0*eta*Dpim*Dpim))/Dpim**2
end do
end do
end do
! Virtual part of the correlation self-energy
do p=nC+1,nBas-nR
do a=nO+1,nBas-nR
do m=1,nS
Dpam = e(p) - e(a) - Omega(m)
Z(p) = Z(p) - 2d0*rho(p,a,m)**2*(1d0-dexp(-2d0*eta*Dpam*Dpam))/Dpam**2
end do
end do
end do
! Compute renormalization factor from derivative of SigC
Z(:) = 1d0/(1d0 - Z(:))
end subroutine renormalization_factor_SRG

108
src/GW/self_energy_correlation_SRG.f90
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@ -1,108 +0,0 @@
subroutine self_energy_correlation_SRG(eta,nBas,nC,nO,nV,nR,nS,e,Om,rho,EcGM,SigC)
! Compute correlation part of the self-energy
implicit none
include 'parameters.h'
! Input variables
double precision,intent(in) :: eta
integer,intent(in) :: nBas
integer,intent(in) :: nC
integer,intent(in) :: nO
integer,intent(in) :: nV
integer,intent(in) :: nR
integer,intent(in) :: nS
double precision,intent(in) :: e(nBas)
double precision,intent(in) :: Om(nS)
double precision,intent(in) :: rho(nBas,nBas,nS)
! Local variables
integer :: i,j,a,b
integer :: p,q,r
integer :: m
double precision :: Dpim,Dqim,Dpam,Dqam,Diam
double precision :: t1,t2
! Output variables
double precision,intent(out) :: EcGM
double precision,intent(out) :: SigC(nBas,nBas)
! Initialize
SigC(:,:) = 0d0
!--------------------!
! SRG-GW self-energy !
!--------------------!
! Occupied part of the correlation self-energy
call wall_time(t1)
!$OMP PARALLEL &
!$OMP SHARED(SigC,rho,eta,nS,nC,nO,nBas,nR,e,Om) &
!$OMP PRIVATE(m,i,q,p,Dpim,Dqim) &
!$OMP DEFAULT(NONE)
!$OMP DO
do q=nC+1,nBas-nR
do p=nC+1,nBas-nR
do m=1,nS
do i=nC+1,nO
Dpim = e(p) - e(i) + Om(m)
Dqim = e(q) - e(i) + Om(m)
SigC(p,q) = SigC(p,q) + 2d0*rho(p,i,m)*rho(q,i,m)*(1d0-dexp(-eta*Dpim*Dpim)*dexp(-eta*Dqim*Dqim)) &
*(Dpim + Dqim)/(Dpim*Dpim + Dqim*Dqim)
end do
end do
end do
end do
!$OMP END DO
!$OMP END PARALLEL
call wall_time(t2)
print *, "first loop", (t2-t1)
! Virtual part of the correlation self-energy
call wall_time(t1)
!$OMP PARALLEL &
!$OMP SHARED(SigC,rho,eta,nS,nC,nO,nR,nBas,e,Om) &
!$OMP PRIVATE(m,a,q,p,Dpam,Dqam) &
!$OMP DEFAULT(NONE)
!$OMP DO
do q=nC+1,nBas-nR
do p=nC+1,nBas-nR
do m=1,nS
do a=nO+1,nBas-nR
Dpam = e(p) - e(a) - Om(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)) &
*(Dpam + Dqam)/(Dpam*Dpam + Dqam*Dqam)
end do
end do
end do
end do
!$OMP END DO
!$OMP END PARALLEL
call wall_time(t2)
print *, "second loop", (t2-t1)
! Galitskii-Migdal correlation energy
EcGM = 0d0
do i=nC+1,nO
do a=nO+1,nBas-nR
do m=1,nS
Diam = e(a) - e(i) + Om(m)
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 subroutine