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save GWC

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This commit is contained in:
Pierre-Francois Loos 2024-02-08 23:04:27 +01:00
parent a40b49fe9e
commit 940544b16f
1 changed files with 2 additions and 5 deletions
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7
src/GW/RGWC.f90
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@ -212,14 +212,13 @@ subroutine RGWC(dotest,eta,nBas,nC,nO,nV,nR,nS,Om,rho,eHF,e,eGW,Z)
do g=1,nGrid do g=1,nGrid
do p=nC+1,nBas-nR do p=nC+1,nBas-nR
ReSigC(p,g) = GW_ReSigC(p,eQP(p),eta,nBas,nC,nO,nV,nR,nS,eHF,Om,rho)
ImSigC(p,g) = GW_ImSigC(p,eQP(p),eta,nBas,nC,nO,nV,nR,nS,eHF,Om,rho) ImSigC(p,g) = GW_ImSigC(p,eQP(p),eta,nBas,nC,nO,nV,nR,nS,eHF,Om,rho)
end do end do
end do end do
do g=1,nGrid do g=1,nGrid
do p=nC+1,nBas-nR do p=nC+1,nBas-nR
AGWC(p,g) = ZQP(p)*abs(ImSigC(p,g))/((w(g) - eQP(p))**2 + ImSigC(p,g)**2) AGWC(p,g) = abs(ImSigC(p,g))/((w(g) - eQP(p))**2 + ImSigC(p,g)**2)
end do end do
end do end do
@ -248,9 +247,8 @@ subroutine RGWC(dotest,eta,nBas,nC,nO,nV,nR,nS,Om,rho,eHF,e,eGW,Z)
! do p=nC+1,nBas-nR ! do p=nC+1,nBas-nR
do i=nC+1,nO do i=nC+1,nO
do m=1,maxS do m=1,maxS
ReSigC(p,g) = GW_ReSigC(p,eSat(p,i,m),eta,nBas,nC,nO,nV,nR,nS,eHF,Om,rho)
ImSigC(p,g) = GW_ImSigC(p,eSat(p,i,m),eta,nBas,nC,nO,nV,nR,nS,eHF,Om,rho) ImSigC(p,g) = GW_ImSigC(p,eSat(p,i,m),eta,nBas,nC,nO,nV,nR,nS,eHF,Om,rho)
AGWC(p,g) = AGWC(p,g) + ZSat(p,i,m)*abs(ImSigC(p,g))/((w(g) - eSat(p,i,m))**2 + ImSigC(p,g)**2) AGWC(p,g) = AGWC(p,g) + ZSat(p,i,m)/ZQP(p)*abs(ImSigC(p,g))/((w(g) - eSat(p,i,m))**2 + ImSigC(p,g)**2)
end do end do
end do end do
end do end do
@ -264,7 +262,6 @@ subroutine RGWC(dotest,eta,nBas,nC,nO,nV,nR,nS,Om,rho,eHF,e,eGW,Z)
do p=nC+1,nBas-nR do p=nC+1,nBas-nR
do a=nO+1,nBas-nR do a=nO+1,nBas-nR
do m=1,maxS do m=1,maxS
ReSigC(p,g) = GW_ReSigC(p,eSat(p,a,m),eta,nBas,nC,nO,nV,nR,nS,eHF,Om,rho)
ImSigC(p,g) = GW_ImSigC(p,eSat(p,a,m),eta,nBas,nC,nO,nV,nR,nS,eHF,Om,rho) ImSigC(p,g) = GW_ImSigC(p,eSat(p,a,m),eta,nBas,nC,nO,nV,nR,nS,eHF,Om,rho)
AGWC(p,g) = AGWC(p,g) + ZSat(p,a,m)*abs(ImSigC(p,g))/((w(g) - eSat(p,a,m))**2 + ImSigC(p,g)**2) AGWC(p,g) = AGWC(p,g) + ZSat(p,a,m)*abs(ImSigC(p,g))/((w(g) - eSat(p,a,m))**2 + ImSigC(p,g)**2)
end do end do