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cleaning up GW+C

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This commit is contained in:
Pierre-Francois Loos 2024-01-30 12:06:21 +01:00
parent 437c5d19c1
commit 990cf8462b
3 changed files with 49 additions and 46 deletions
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8
src/GW/GW_plot_self_energy.f90
View File

@ -1,4 +1,4 @@
subroutine GW_plot_self_energy(nBas,nC,nO,nV,nR,nS,eHF,eGW,Om,rho) subroutine GW_plot_self_energy(nBas,eta,nC,nO,nV,nR,nS,eHF,eGW,Om,rho)
! Dump several GW quantities for external plotting ! Dump several GW quantities for external plotting
@ -7,6 +7,7 @@ subroutine GW_plot_self_energy(nBas,nC,nO,nV,nR,nS,eHF,eGW,Om,rho)
! Input variables ! Input variables
double precision,intent(in) :: eta
integer,intent(in) :: nBas integer,intent(in) :: nBas
integer,intent(in) :: nC integer,intent(in) :: nC
integer,intent(in) :: nO integer,intent(in) :: nO
@ -20,7 +21,6 @@ subroutine GW_plot_self_energy(nBas,nC,nO,nV,nR,nS,eHF,eGW,Om,rho)
! Local variables ! Local variables
double precision :: eta
integer :: p,g integer :: p,g
integer :: nGrid integer :: nGrid
double precision :: wmin,wmax,dw double precision :: wmin,wmax,dw
@ -30,10 +30,6 @@ subroutine GW_plot_self_energy(nBas,nC,nO,nV,nR,nS,eHF,eGW,Om,rho)
double precision,allocatable :: Z(:,:) double precision,allocatable :: Z(:,:)
double precision,allocatable :: A(:,:) double precision,allocatable :: A(:,:)
! Broadening parameter
eta = 0.01d0
! Construct grid ! Construct grid
nGrid = 5000 nGrid = 5000

4
src/GW/RG0W0.f90
View File

@ -148,13 +148,13 @@ subroutine RG0W0(dotest,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA
! Plot self-energy, renormalization factor, and spectral function ! Plot self-energy, renormalization factor, and spectral function
call GW_plot_self_energy(nBas,nC,nO,nV,nR,nS,eHF,eHF,Om,rho) call GW_plot_self_energy(nBas,eta,nC,nO,nV,nR,nS,eHF,eHF,Om,rho)
!--------------------! !--------------------!
! Cumulant expansion ! ! Cumulant expansion !
!--------------------! !--------------------!
call RGWC(dotest,nBas,nC,nO,nV,nR,nS,Om,rho,eHF,eGW,Z) call RGWC(dotest,eta,nBas,nC,nO,nV,nR,nS,Om,rho,eHF,eGW,Z)
! Compute the RPA correlation energy ! Compute the RPA correlation energy

67
src/GW/RGWC.f90
View File

@ -1,4 +1,4 @@
subroutine RGWC(dotest,nBas,nC,nO,nV,nR,nS,Om,rho,eHF,eGW,Z) subroutine RGWC(dotest,eta,nBas,nC,nO,nV,nR,nS,Om,rho,eHF,eGW,Z)
! Perform GW+C calculation ! Perform GW+C calculation
@ -9,6 +9,7 @@ subroutine RGWC(dotest,nBas,nC,nO,nV,nR,nS,Om,rho,eHF,eGW,Z)
logical,intent(in) :: dotest logical,intent(in) :: dotest
double precision,intent(in) :: eta
integer,intent(in) :: nBas integer,intent(in) :: nBas
integer,intent(in) :: nC integer,intent(in) :: nC
integer,intent(in) :: nO integer,intent(in) :: nO
@ -26,17 +27,17 @@ subroutine RGWC(dotest,nBas,nC,nO,nV,nR,nS,Om,rho,eHF,eGW,Z)
integer :: p,q,i,a,m integer :: p,q,i,a,m
integer :: iSat integer :: iSat
double precision,parameter :: cutoff = 0d0 double precision :: num,eps
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 :: ZC(:)
double precision,allocatable :: ZSat(:,:) double precision,allocatable :: ZSat(:,:,:)
double precision,allocatable :: eSat(:,:) double precision,allocatable :: eSat(:,:,:)
double precision :: eta
integer :: g integer :: g
integer :: nGrid integer :: nGrid
double precision :: wmin,wmax,dw double precision :: wmin,wmax,dw
@ -58,7 +59,7 @@ subroutine RGWC(dotest,nBas,nC,nO,nV,nR,nS,Om,rho,eHF,eGW,Z)
! Memory allocation ! Memory allocation
allocate(ZC(nBas),eSat(nBas,nS),ZSat(nBas,nS)) allocate(ZC(nBas),eSat(nBas,nBas,nS),ZSat(nBas,nBas,nS))
! Useful quantities ! Useful quantities
@ -67,7 +68,7 @@ subroutine RGWC(dotest,nBas,nC,nO,nV,nR,nS,Om,rho,eHF,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) = eGW(p) - eGW(i) + Om(m) de(p,i,m) = eHF(p) - eGW(i) + Om(m)
end do end do
end do end do
end do end do
@ -75,7 +76,7 @@ subroutine RGWC(dotest,nBas,nC,nO,nV,nR,nS,Om,rho,eHF,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) = eGW(p) - eGW(a) - Om(m) de(p,a,m) = eHF(p) - eGW(a) - Om(m)
end do end do
end do end do
end do end do
@ -87,12 +88,14 @@ subroutine RGWC(dotest,nBas,nC,nO,nV,nR,nS,Om,rho,eHF,eGW,Z)
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
ZC(p) = ZC(p) + 2d0*rho(p,q,m)**2/de(p,q,m)**2 num = 2d0*rho(p,q,m)**2
eps = de(p,q,m)
ZC(p) = ZC(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(:)) ZC(:) = exp(ZC(:))
! Dump results ! Dump results
@ -115,12 +118,13 @@ subroutine RGWC(dotest,nBas,nC,nO,nV,nR,nS,Om,rho,eHF,eGW,Z)
if(do_hole_branch) then if(do_hole_branch) then
ZSat(:,:) = 0d0
do i=nC+1,nO do i=nC+1,nO
do m=1,nS
eSat(i,m) = eGW(i) - Om(m)
do q=nC+1,nBas-nR do q=nC+1,nBas-nR
ZSat(i,m) = ZSat(i,m) + ZC(i)*2d0*rho(i,q,m)**2/de(i,q,m)**2 do m=1,nS
eps = de(i,q,m)
num = ZC(i)*2d0*rho(i,q,m)**2
eSat(i,q,m) = eGW(i) + eps
ZSat(i,q,m) = num*(eps**2 - eta**2)/(eps**2 + eta**2)**2
end do end do
end do end do
end do end do
@ -133,10 +137,12 @@ subroutine RGWC(dotest,nBas,nC,nO,nV,nR,nS,Om,rho,eHF,eGW,Z)
write(*,*)'-------------------------------------------------------------------------------' write(*,*)'-------------------------------------------------------------------------------'
iSat = 0 iSat = 0
do i=nC+1,nO do i=nC+1,nO
do q=nC+1,nBas-nR
do m=1,nS do m=1,nS
iSat = iSat + 1 iSat = iSat + 1
if(ZSat(i,m) > cutoff) & if(ZSat(i,q,m) > cutoff) &
write(*,'(1X,I5,1X,I5,1X,I5,F15.6,1X,F15.6,1X)') iSat,i,m,eSat(i,m)*HaToeV,ZSat(i,m) write(*,'(1X,I5,1X,I5,1X,I5,1X,I5,F15.6,1X,F15.6,1X)') iSat,i,q,m,eSat(i,q,m)*HaToeV,ZSat(i,q,m)
end do
end do end do
end do end do
write(*,*)'-------------------------------------------------------------------------------' write(*,*)'-------------------------------------------------------------------------------'
@ -148,12 +154,13 @@ subroutine RGWC(dotest,nBas,nC,nO,nV,nR,nS,Om,rho,eHF,eGW,Z)
if(do_electron_branch) then if(do_electron_branch) then
ZSat(:,:) = 0d0
do a=nO+1,nBas-nR do a=nO+1,nBas-nR
do m=1,nS
eSat(a,m) = eGW(a) + Om(m)
do q=nC+1,nBas-nR do q=nC+1,nBas-nR
ZSat(a,m) = ZSat(a,m) + ZC(a)*2d0*rho(a,q,m)**2/de(a,q,m)**2 do m=1,nS
eps = de(a,q,m)
num = ZC(a)*2d0*rho(a,q,m)**2
eSat(a,q,m) = eGW(a) + eps
ZSat(a,q,m) = num*(eps**2 - eta**2)/(eps**2 + eta**2)**2
end do end do
end do end do
end do end do
@ -166,10 +173,12 @@ subroutine RGWC(dotest,nBas,nC,nO,nV,nR,nS,Om,rho,eHF,eGW,Z)
write(*,*)'-------------------------------------------------------------------------------' write(*,*)'-------------------------------------------------------------------------------'
iSat = 0 iSat = 0
do a=nO+1,nBas-nR do a=nO+1,nBas-nR
do q=nC+1,nBas-nR
do m=1,nS do m=1,nS
iSat = iSat + 1 iSat = iSat + 1
if(ZSat(a,m) > cutoff) & if(ZSat(a,q,m) > cutoff) &
write(*,'(1X,I5,1X,I5,1X,I5,F15.6,1X,F15.6,1X)') iSat,a,m,eSat(a,m)*HaToeV,ZSat(a,m) write(*,'(1X,I5,1X,I5,I5,1X,1X,I5,F15.6,1X,F15.6,1X)') iSat,a,m,eSat(a,q,m)*HaToeV,ZSat(a,q,m)
end do
end do end do
end do end do
write(*,*)'-------------------------------------------------------------------------------' write(*,*)'-------------------------------------------------------------------------------'
@ -177,10 +186,6 @@ subroutine RGWC(dotest,nBas,nC,nO,nV,nR,nS,Om,rho,eHF,eGW,Z)
end if end if
! Broadening parameter
eta = 0.01d0
! Construct grid ! Construct grid
nGrid = 1000 nGrid = 1000
@ -202,10 +207,8 @@ subroutine RGWC(dotest,nBas,nC,nO,nV,nR,nS,Om,rho,eHF,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,eGW(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,eGW(p),eta,nBas,nC,nO,nV,nR,nS,eHF,Om,rho)
end do end do
end do end do
@ -237,8 +240,10 @@ subroutine RGWC(dotest,nBas,nC,nO,nV,nR,nS,Om,rho,eHF,eGW,Z)
do g=1,nGrid do g=1,nGrid
do i=nC+1,nO do i=nC+1,nO
do q=nC+1,nBas-nR
do m=1,nS do m=1,nS
AGWC(i,g) = AGWC(i,g) + ZSat(i,m)*abs(ImSigC(i,g))/((w(g) - eSat(i,m))**2 + ImSigC(i,g)**2) AGWC(i,g) = AGWC(i,g) + ZSat(i,q,m)*abs(ImSigC(i,g))/((w(g) - eSat(i,q,m))**2 + ImSigC(i,g)**2)
end do
end do end do
end do end do
end do end do
@ -249,8 +254,10 @@ subroutine RGWC(dotest,nBas,nC,nO,nV,nR,nS,Om,rho,eHF,eGW,Z)
do g=1,nGrid do g=1,nGrid
do a=nO+1,nBas-nR do a=nO+1,nBas-nR
do q=nC+1,nBas-nR
do m=1,nS do m=1,nS
AGWC(a,g) = AGWC(a,g) + ZSat(a,m)*abs(ImSigC(a,g))/((w(g) - eSat(a,m))**2 + ImSigC(a,g)**2) AGWC(a,g) = AGWC(a,g) + ZSat(a,q,m)*abs(ImSigC(a,g))/((w(g) - eSat(a,q,m))**2 + ImSigC(a,g)**2)
end do
end do end do
end do end do
end do end do