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fix GW+C

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This commit is contained in:
Pierre-Francois Loos 2024-02-02 17:23:26 +01:00
parent 5b704e91ea
commit 959cc22535
1 changed files with 56 additions and 51 deletions
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107
src/GW/RGWC.f90
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@ -1,4 +1,4 @@
subroutine RGWC(dotest,eta,nBas,nC,nO,nV,nR,nS,Om,rho,eHF,eW,eGW,Z) subroutine RGWC(dotest,eta,nBas,nC,nO,nV,nR,nS,Om,rho,eHF,e,eGW,Z)
! Perform GW+C calculation ! Perform GW+C calculation
@ -20,7 +20,7 @@ subroutine RGWC(dotest,eta,nBas,nC,nO,nV,nR,nS,Om,rho,eHF,eW,eGW,Z)
double precision,intent(in) :: Om(nS) double precision,intent(in) :: Om(nS)
double precision,intent(in) :: rho(nBas,nBas,nS) double precision,intent(in) :: rho(nBas,nBas,nS)
double precision,intent(in) :: eHF(nBas) double precision,intent(in) :: eHF(nBas)
double precision,intent(in) :: eW(nBas) double precision,intent(in) :: e(nBas)
double precision,intent(in) :: eGW(nBas) double precision,intent(in) :: eGW(nBas)
double precision,intent(in) :: Z(nBas) double precision,intent(in) :: Z(nBas)
@ -29,15 +29,16 @@ subroutine RGWC(dotest,eta,nBas,nC,nO,nV,nR,nS,Om,rho,eHF,eW,eGW,Z)
integer :: p,q,i,a,m integer :: p,q,i,a,m
integer :: iSat integer :: iSat
double precision :: num,eps double precision :: num,eps
double precision,parameter :: cutoff = 0d-2 double precision,parameter :: cutoff = 1d-2
logical,parameter :: do_hole_branch = .true. logical,parameter :: do_hole_branch = .true.
logical,parameter :: do_electron_branch = .false. logical,parameter :: do_electron_branch = .false.
double precision,allocatable :: de(:,:,:) double precision,allocatable :: de(:,:,:)
double precision,allocatable :: ZC(:) double precision,allocatable :: eQP(:)
double precision,allocatable :: ZSat(:,:) double precision,allocatable :: ZQP(:)
double precision,allocatable :: eSat(:,:) double precision,allocatable :: ZSat(:,:,:)
double precision,allocatable :: eSat(:,:,:)
integer :: g integer :: g
integer :: nGrid integer :: nGrid
@ -60,7 +61,7 @@ subroutine RGWC(dotest,eta,nBas,nC,nO,nV,nR,nS,Om,rho,eHF,eW,eGW,Z)
! Memory allocation ! Memory allocation
allocate(ZC(nBas),eSat(nBas,nS),ZSat(nBas,nS)) allocate(eQP(nBas),ZQP(nBas),eSat(nBas,nBas,nS),ZSat(nBas,nBas,nS))
! Useful quantities ! Useful quantities
@ -69,7 +70,7 @@ subroutine RGWC(dotest,eta,nBas,nC,nO,nV,nR,nS,Om,rho,eHF,eW,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,nS do m=1,nS
de(p,i,m) = eHF(p) - eW(i) + Om(m) de(p,i,m) = e(i) - eHF(p) - Om(m)
end do end do
end do end do
end do end do
@ -77,26 +78,28 @@ subroutine RGWC(dotest,eta,nBas,nC,nO,nV,nR,nS,Om,rho,eHF,eW,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,nS do m=1,nS
de(p,a,m) = eHF(p) - eW(a) - Om(m) de(p,a,m) = e(a) - eHF(p) + Om(m)
end do end do
end do end do
end do end do
! GW+C weights ! GW+C quasiparticle energies and weights
ZC(:) = 0d0 eQP(:) = eHF(:)
ZQP(:) = 0d0
do p=nC+1,nBas-nR do p=nC+1,nBas-nR
do q=nC+1,nBas-nR do q=nC+1,nBas-nR
do m=1,nS do m=1,nS
num = 2d0*rho(p,q,m)**2 num = 2d0*rho(p,q,m)**2
eps = de(p,q,m) eps = de(p,q,m)
ZC(p) = ZC(p) - num*(eps**2 - eta**2)/(eps**2 + eta**2)**2 eQP(p) = eQP(p) - num*eps/(eps**2 + eta**2)
ZQP(p) = ZQP(p) - num*(eps**2 - eta**2)/(eps**2 + eta**2)**2
end do end do
end do end do
end do end do
ZC(:) = exp(ZC(:)) ZQP(:) = exp(ZQP(:))
! Dump results ! Dump results
@ -109,7 +112,7 @@ subroutine RGWC(dotest,eta,nBas,nC,nO,nV,nR,nS,Om,rho,eHF,eW,eGW,Z)
do p=1,nBas do p=1,nBas
write(*,'(1X,A1,1X,I3,1X,A1,1X,F15.6,1X,A1,1X,F15.6,1X,A1,1X,F15.6,1X,A1,1X,F15.6,1X,A1,1X)') & write(*,'(1X,A1,1X,I3,1X,A1,1X,F15.6,1X,A1,1X,F15.6,1X,A1,1X,F15.6,1X,A1,1X,F15.6,1X,A1,1X)') &
'|',p,'|',eGW(p)*HaToeV,'|',eGW(p)*HaToeV,'|',Z(p),'|',ZC(p),'|' '|',p,'|',eGW(p)*HaToeV,'|',eQP(p)*HaToeV,'|',Z(p),'|',ZQP(p),'|'
end do end do
write(*,*)'-------------------------------------------------------------------------------' write(*,*)'-------------------------------------------------------------------------------'
@ -117,19 +120,17 @@ subroutine RGWC(dotest,eta,nBas,nC,nO,nV,nR,nS,Om,rho,eHF,eW,eGW,Z)
! Initializatio ! Initializatio
ZSat(:,:) = 0d0
! GW+C satellites on hole branch ! GW+C satellites on hole branch
if(do_hole_branch) then if(do_hole_branch) then
do i=nC+1,nO do p=nC+1,nBas-nR
do m=1,nS do i=nC+1,nO
eSat(i,m) = eW(i) - Om(m) do m=1,nS
do q=nC+1,nBas-nR eps = de(p,i,m)
eps = de(i,q,m) num = ZQP(p)*2d0*rho(p,i,m)**2
num = ZC(i)*2d0*rho(i,q,m)**2 eSat(p,i,m) = eQP(p) + eps
ZSat(i,m) = ZSat(i,m) + num*(eps**2 - eta**2)/(eps**2 + eta**2)**2 ZSat(p,i,m) = num*(eps**2 - eta**2)/(eps**2 + eta**2)**2
end do end do
end do end do
end do end do
@ -140,12 +141,12 @@ subroutine RGWC(dotest,eta,nBas,nC,nO,nV,nR,nS,Om,rho,eHF,eW,eGW,Z)
write(*,'(1X,A5,1X,A5,1X,A5,1X,A15,1X,A15,1X)') '#','i','m','e_Sat (eV)','Z_Sat' write(*,'(1X,A5,1X,A5,1X,A5,1X,A15,1X,A15,1X)') '#','i','m','e_Sat (eV)','Z_Sat'
write(*,*)'-------------------------------------------------------------------------------' write(*,*)'-------------------------------------------------------------------------------'
iSat = 0 do p=nC+1,nBas-nR
do i=nC+1,nO do i=nC+1,nO
do m=1,nS do m=1,nS
iSat = iSat + 1 if(ZSat(p,i,m) > cutoff) &
if(ZSat(i,m) > cutoff) & write(*,'(1X,I5,1X,I5,1X,I5,F15.6,1X,F15.6,1X)') p,i,m,eSat(p,i,m)*HaToeV,ZSat(p,i,m)
write(*,'(1X,I5,1X,I5,1X,I5,F15.6,1X,F15.6,1X)') iSat,i,m,eSat(i,m)*HaToeV,ZSat(i,m) end do
end do end do
end do end do
write(*,*)'-------------------------------------------------------------------------------' write(*,*)'-------------------------------------------------------------------------------'
@ -157,13 +158,13 @@ subroutine RGWC(dotest,eta,nBas,nC,nO,nV,nR,nS,Om,rho,eHF,eW,eGW,Z)
if(do_electron_branch) then if(do_electron_branch) then
do a=nO+1,nBas-nR do p=nC+1,nBas-nR
do m=1,nS do a=nO+1,nBas-nR
eSat(a,m) = eW(a) + Om(m) do m=1,nS
do q=nC+1,nBas-nR eps = de(p,a,m)
eps = de(a,q,m) num = ZQP(a)*2d0*rho(p,a,m)**2
num = ZC(a)*2d0*rho(a,q,m)**2 eSat(p,a,m) = eQP(p) + eps
ZSat(a,m) = ZSat(a,m) + num*(eps**2 - eta**2)/(eps**2 + eta**2)**2 ZSat(p,a,m) = num*(eps**2 - eta**2)/(eps**2 + eta**2)**2
end do end do
end do end do
end do end do
@ -174,12 +175,12 @@ subroutine RGWC(dotest,eta,nBas,nC,nO,nV,nR,nS,Om,rho,eHF,eW,eGW,Z)
write(*,'(1X,A5,1X,A5,1X,A5,1X,A15,1X,A15,1X)') '#','a','m','e_Sat (eV)','Z_Sat' write(*,'(1X,A5,1X,A5,1X,A5,1X,A15,1X,A15,1X)') '#','a','m','e_Sat (eV)','Z_Sat'
write(*,*)'-------------------------------------------------------------------------------' write(*,*)'-------------------------------------------------------------------------------'
iSat = 0 do p=nC+1,nBas-nR
do a=nO+1,nBas-nR do a=nO+1,nBas-nR
do m=1,nS do m=1,nS
iSat = iSat + 1 if(ZSat(p,a,m) > cutoff) &
if(ZSat(a,m) > cutoff) & write(*,'(1X,I5,I5,1X,1X,I5,F15.6,1X,F15.6,1X)') p,a,m,eSat(p,a,m)*HaToeV,ZSat(p,a,m)
write(*,'(1X,I5,I5,1X,1X,I5,F15.6,1X,F15.6,1X)') iSat,a,m,eSat(a,m)*HaToeV,ZSat(a,m) end do
end do end do
end do end do
write(*,*)'-------------------------------------------------------------------------------' write(*,*)'-------------------------------------------------------------------------------'
@ -208,14 +209,14 @@ subroutine RGWC(dotest,eta,nBas,nC,nO,nV,nR,nS,Om,rho,eHF,eW,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,eGW(p),eta,nBas,nC,nO,nV,nR,nS,eHF,Om,rho) ReSigC(p,g) = GW_ReSigC(p,eQP(p),eta,nBas,nC,nO,nV,nR,nS,eHF,Om,rho)
ImSigC(p,g) = GW_ImSigC(p,eGW(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) = ZC(p)*abs(ImSigC(p,g))/((w(g) - eGW(p))**2 + ImSigC(p,g)**2) AGWC(p,g) = ZQP(p)*abs(ImSigC(p,g))/((w(g) - eQP(p))**2 + ImSigC(p,g)**2)
end do end do
end do end do
@ -240,9 +241,11 @@ subroutine RGWC(dotest,eta,nBas,nC,nO,nV,nR,nS,Om,rho,eHF,eW,eGW,Z)
if(do_hole_branch) then if(do_hole_branch) then
do g=1,nGrid do g=1,nGrid
do i=nC+1,nO do p=nC+1,nBas-nR
do m=1,nS do i=nC+1,nO
AGWC(i,g) = AGWC(i,g) + ZSat(i,m)*abs(ImSigC(i,g))/((w(g) - eSat(i,m))**2 + ImSigC(i,g)**2) do m=1,nS
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)
end do
end do end do
end do end do
end do end do
@ -252,9 +255,11 @@ subroutine RGWC(dotest,eta,nBas,nC,nO,nV,nR,nS,Om,rho,eHF,eW,eGW,Z)
if(do_electron_branch) then if(do_electron_branch) then
do g=1,nGrid do g=1,nGrid
do a=nO+1,nBas-nR do p=nC+1,nBas-nR
do m=1,nS do a=nO+1,nBas-nR
AGWC(a,g) = AGWC(a,g) + ZSat(a,m)*abs(ImSigC(a,g))/((w(g) - eSat(a,m))**2 + ImSigC(a,g)**2) do m=1,nS
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 end do
end do end do
end do end do