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debugging GW+C

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This commit is contained in:
Pierre-Francois Loos 2024-02-21 16:32:13 +01:00
parent 6027b12ce2
commit 6cff335591
3 changed files with 71 additions and 42 deletions
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2
src/GW/RG0W0.f90
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@ -154,7 +154,7 @@ subroutine RG0W0(dotest,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA
! Cumulant expansion ! ! Cumulant expansion !
!--------------------! !--------------------!
call RGWC(dotest,eta,nBas,nC,nO,nV,nR,nS,Om,rho,eHF,eGW,eGW,Z) call RGWC(dotest,eta,nBas,nC,nO,nV,nR,nS,Om,rho,eHF,eHF,eGW,Z)
! Compute the RPA correlation energy ! Compute the RPA correlation energy

109
src/GW/RGWC.f90
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@ -36,18 +36,17 @@ subroutine RGWC(dotest,eta,nBas,nC,nO,nV,nR,nS,Om,rho,eHF,e,eGW,Z)
logical,parameter :: do_electron_branch = .false. logical,parameter :: do_electron_branch = .false.
double precision,allocatable :: de(:,:,:) double precision,allocatable :: de(:,:,:)
double precision,allocatable :: eQP(:) double precision,allocatable :: Re_eQP(:),Im_eQP(:)
double precision,allocatable :: ZQP(:) double precision,allocatable :: Re_ZQP(:),Im_ZQP(:)
double precision,allocatable :: ZSat(:,:,:) double precision,allocatable :: Re_ZSat(:,:,:),Im_ZSat(:,:,:)
double precision,allocatable :: eSat(:,:,:) double precision,allocatable :: Re_eSat(:,:,:),Im_eSat(:,:,:)
double precision :: Re_dSig,Im_dSig
double precision :: Re_zeta,Im_zeta
integer :: g integer :: g
integer :: nGrid integer :: nGrid
double precision :: wmin,wmax,dw double precision :: wmin,wmax,dw
double precision,external :: GW_ReSigC,GW_ImSigC,GW_RedSigC,GW_ImdSigC
double precision,allocatable :: w(:) double precision,allocatable :: w(:)
double precision,allocatable :: ReSigC(:,:),ImSigC(:,:)
double precision,allocatable :: RedSigC(:,:),ImdSigC(:,:)
double precision,allocatable :: AGWC(:,:) double precision,allocatable :: AGWC(:,:)
! Output variables ! Output variables
@ -62,7 +61,9 @@ subroutine RGWC(dotest,eta,nBas,nC,nO,nV,nR,nS,Om,rho,eHF,e,eGW,Z)
! Memory allocation ! Memory allocation
allocate(eQP(nBas),ZQP(nBas),eSat(nBas,nBas,nS),ZSat(nBas,nBas,nS)) allocate(Re_eQP(nBas),Im_eQP(nBas),Re_ZQP(nBas),Im_ZQP(nBas), &
Re_eSat(nBas,nBas,nS),Im_eSat(nBas,nBas,nS), &
Re_ZSat(nBas,nBas,nS),Im_ZSat(nBas,nBas,nS))
! Useful quantities ! Useful quantities
@ -86,21 +87,35 @@ subroutine RGWC(dotest,eta,nBas,nC,nO,nV,nR,nS,Om,rho,eHF,e,eGW,Z)
! GW+C quasiparticle energies and weights ! GW+C quasiparticle energies and weights
eQP(:) = eHF(:) Re_eQP(:) = eHF(:)
ZQP(:) = 0d0 Im_eQP(:) = 0d0
Re_ZQP(:) = 0d0
Im_ZQP(:) = 0d0
do p=nC+1,nBas-nR do p=nC+1,nBas-nR
Re_dSig = 0d0
Im_dSig = 0d0
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)
eQP(p) = eQP(p) - num*eps/(eps**2 + eta**2)
ZQP(p) = ZQP(p) - num*(eps**2 - eta**2)/(eps**2 + eta**2)**2 Re_eQP(p) = Re_eQP(p) - eps*num/(eps**2 + eta**2)
end do Im_eQP(p) = Im_eQP(p) - eta*num/(eps**2 + eta**2)
Re_dSig = Re_dSig - (eps**2 - eta**2)*num/(eps**2 + eta**2)**2
Im_dSig = Im_dSig - 2d0*eta*eps*num/(eps**2 + eta**2)**2
end do end do
end do end do
ZQP(:) = exp(ZQP(:)) Re_ZQP(p) = exp(Re_dSig)*cos(Im_dSig)
Im_ZQP(p) = exp(Re_dSig)*sin(Im_dSig)
end do
! Dump results ! Dump results
@ -113,7 +128,7 @@ subroutine RGWC(dotest,eta,nBas,nC,nO,nV,nR,nS,Om,rho,eHF,e,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,'|',eQP(p)*HaToeV,'|',Z(p),'|',ZQP(p),'|' '|',p,'|',eGW(p)*HaToeV,'|',Re_eQP(p)*HaToeV,'|',Z(p),'|',Re_ZQP(p),'|'
end do end do
write(*,*)'-------------------------------------------------------------------------------' write(*,*)'-------------------------------------------------------------------------------'
@ -129,10 +144,19 @@ subroutine RGWC(dotest,eta,nBas,nC,nO,nV,nR,nS,Om,rho,eHF,e,eGW,Z)
do p=nC+1,nO do p=nC+1,nO
do i=nC+1,nO do i=nC+1,nO
do m=1,nS do m=1,nS
eps = de(p,i,m) eps = de(p,i,m)
num = ZQP(p)*2d0*rho(p,i,m)**2 num = 2d0*rho(p,i,m)**2
eSat(p,i,m) = eQP(p) + eps
ZSat(p,i,m) = num*(eps**2 - eta**2)/(eps**2 + eta**2)**2 Re_eSat(p,i,m) = Re_eQP(p) + eps
Im_eSat(p,i,m) = Im_eQP(p)
Re_zeta = (eps**2 - eta**2)*num/(eps**2 + eta**2)**2
Im_zeta = 2d0*eta*eps*num/(eps**2 + eta**2)**2
Re_ZSat(p,i,m) = Re_ZQP(p)*Re_zeta - Im_ZQP(p)*Im_zeta
Im_ZSat(p,i,m) = Re_ZQP(p)*Im_zeta + Im_ZQP(p)*Re_zeta
end do end do
end do end do
end do end do
@ -147,8 +171,8 @@ subroutine RGWC(dotest,eta,nBas,nC,nO,nV,nR,nS,Om,rho,eHF,e,eGW,Z)
do p=nC+1,nO do p=nC+1,nO
do i=nC+1,nO do i=nC+1,nO
do m=1,maxS do m=1,maxS
if(ZSat(p,i,m) > cutoff) & if(Re_ZSat(p,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)') p,i,m,Re_eSat(p,i,m)*HaToeV,Re_ZSat(p,i,m)
end do end do
end do end do
end do end do
@ -164,10 +188,19 @@ 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,nS do m=1,nS
eps = de(p,a,m) eps = de(p,a,m)
num = ZQP(a)*2d0*rho(p,a,m)**2 num = 2d0*rho(p,a,m)**2
eSat(p,a,m) = eQP(p) + eps
ZSat(p,a,m) = num*(eps**2 - eta**2)/(eps**2 + eta**2)**2 Re_eSat(p,a,m) = Re_eQP(p) + eps
Im_eSat(p,a,m) = Im_eQP(p)
Re_zeta = (eps**2 - eta**2)*num/(eps**2 + eta**2)**2
Im_zeta = 2d0*eta*eps*num/(eps**2 + eta**2)**2
Re_ZSat(p,a,m) = Re_ZQP(p)*Re_zeta - Im_ZQP(p)*Im_zeta
Im_ZSat(p,a,m) = Re_ZQP(p)*Im_zeta + Re_ZQP(p)*Re_zeta
end do end do
end do end do
end do end do
@ -181,8 +214,8 @@ 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 a=nO+1,nBas-nR do a=nO+1,nBas-nR
do m=1,maxS do m=1,maxS
if(ZSat(p,a,m) > cutoff) & if(Re_ZSat(p,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)') p,a,m,Re_eSat(p,a,m)*HaToeV,Re_ZSat(p,a,m)
end do end do
end do end do
end do end do
@ -208,21 +241,15 @@ subroutine RGWC(dotest,eta,nBas,nC,nO,nV,nR,nS,Om,rho,eHF,e,eGW,Z)
! Compute QP part of the spectral function ! Compute QP part of the spectral function
allocate(ReSigC(nBas,nGrid),ImSigC(nBas,nGrid))
do g=1,nGrid do g=1,nGrid
do p=nC+1,nBas-nR do p=nC+1,nBas-nR
ImSigC(p,g) = GW_ImSigC(p,eQP(p),eta,nBas,nC,nO,nV,nR,nS,eHF,Om,rho)
AGWC(p,g) = (Re_ZQP(p)*Im_eQP(p) + Im_ZQP(p)*(w(g) - Re_eQP(p)))/((w(g) - Re_eQP(p))**2 + Im_eQP(p)**2)
end do end do
end do end do
do g=1,nGrid AGWC(:,:) = - AGWC(:,:)/pi
do p=nC+1,nBas-nR
AGWC(p,g) = abs(ImSigC(p,g))/((w(g) - eQP(p))**2 + ImSigC(p,g)**2)
end do
end do
AGWC(:,:) = AGWC(:,:)/pi
! Dump quantities in files as a function of w ! Dump quantities in files as a function of w
@ -247,8 +274,9 @@ 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
ImSigC(p,g) = GW_ImSigC(p,eSat(p,i,m),eta,nBas,nC,nO,nV,nR,nS,eHF,Om,rho) num = Re_ZSat(p,i,m)*Im_eSat(p,i,m) + Im_ZSat(p,i,m)*(w(g) - Re_eSat(p,i,m))
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) eps = (w(g) - Re_eSat(p,i,m))**2 + (Im_eSat(p,i,m))**2
AGWC(p,g) = AGWC(p,g) + num/eps
end do end do
end do end do
end do end do
@ -262,8 +290,9 @@ 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
ImSigC(p,g) = GW_ImSigC(p,eSat(p,a,m),eta,nBas,nC,nO,nV,nR,nS,eHF,Om,rho) num = Re_ZSat(p,a,m)*Im_eSat(p,a,m) + Im_ZSat(p,a,m)*(w(g) - Re_eSat(p,a,m))
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) eps = (w(g) - Re_eSat(p,a,m))**2 + Im_eSat(p,a,m)**2
AGWC(p,g) = AGWC(p,g) + num/eps
end do end do
end do end do
end do end do
@ -271,7 +300,7 @@ subroutine RGWC(dotest,eta,nBas,nC,nO,nV,nR,nS,Om,rho,eHF,e,eGW,Z)
end if end if
AGWC(:,:) = AGWC(:,:)/pi AGWC(:,:) = - AGWC(:,:)/pi
! Dump quantities in files as a function of w ! Dump quantities in files as a function of w

2
src/GW/SRG_qsGW.f90
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@ -311,7 +311,7 @@ subroutine SRG_qsGW(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,
! Cumulant expansion ! Cumulant expansion
call RGWC(dotest,0.001d0,nBas,nC,nO,nV,nR,nS,Om,rho,eHF,eHF,eGW,Z) call RGWC(dotest,0.001d0,nBas,nC,nO,nV,nR,nS,Om,rho,eHF,eGW,eGW,Z)
! Deallocate memory ! Deallocate memory