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small changes in cumulant

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This commit is contained in:
Pierre-Francois Loos 2024-01-31 23:15:13 +01:00
parent 990cf8462b
commit 5b704e91ea
3 changed files with 36 additions and 41 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 !
!--------------------!
call RGWC(dotest,eta,nBas,nC,nO,nV,nR,nS,Om,rho,eHF,eGW,Z)
call RGWC(dotest,eta,nBas,nC,nO,nV,nR,nS,Om,rho,eHF,eHF,eGW,Z)
! Compute the RPA correlation energy

73
src/GW/RGWC.f90
View File

@ -1,4 +1,4 @@
subroutine RGWC(dotest,eta,nBas,nC,nO,nV,nR,nS,Om,rho,eHF,eGW,Z)
subroutine RGWC(dotest,eta,nBas,nC,nO,nV,nR,nS,Om,rho,eHF,eW,eGW,Z)
! Perform GW+C calculation
@ -20,6 +20,7 @@ subroutine RGWC(dotest,eta,nBas,nC,nO,nV,nR,nS,Om,rho,eHF,eGW,Z)
double precision,intent(in) :: Om(nS)
double precision,intent(in) :: rho(nBas,nBas,nS)
double precision,intent(in) :: eHF(nBas)
double precision,intent(in) :: eW(nBas)
double precision,intent(in) :: eGW(nBas)
double precision,intent(in) :: Z(nBas)
@ -28,15 +29,15 @@ subroutine RGWC(dotest,eta,nBas,nC,nO,nV,nR,nS,Om,rho,eHF,eGW,Z)
integer :: p,q,i,a,m
integer :: iSat
double precision :: num,eps
double precision,parameter :: cutoff = 1d-2
double precision,parameter :: cutoff = 0d-2
logical,parameter :: do_hole_branch = .true.
logical,parameter :: do_electron_branch = .false.
double precision,allocatable :: de(:,:,:)
double precision,allocatable :: ZC(:)
double precision,allocatable :: ZSat(:,:,:)
double precision,allocatable :: eSat(:,:,:)
double precision,allocatable :: ZSat(:,:)
double precision,allocatable :: eSat(:,:)
integer :: g
integer :: nGrid
@ -59,7 +60,7 @@ subroutine RGWC(dotest,eta,nBas,nC,nO,nV,nR,nS,Om,rho,eHF,eGW,Z)
! Memory allocation
allocate(ZC(nBas),eSat(nBas,nBas,nS),ZSat(nBas,nBas,nS))
allocate(ZC(nBas),eSat(nBas,nS),ZSat(nBas,nS))
! Useful quantities
@ -68,7 +69,7 @@ subroutine RGWC(dotest,eta,nBas,nC,nO,nV,nR,nS,Om,rho,eHF,eGW,Z)
do p=nC+1,nBas-nR
do i=nC+1,nO
do m=1,nS
de(p,i,m) = eHF(p) - eGW(i) + Om(m)
de(p,i,m) = eHF(p) - eW(i) + Om(m)
end do
end do
end do
@ -76,7 +77,7 @@ subroutine RGWC(dotest,eta,nBas,nC,nO,nV,nR,nS,Om,rho,eHF,eGW,Z)
do p=nC+1,nBas-nR
do a=nO+1,nBas-nR
do m=1,nS
de(p,a,m) = eHF(p) - eGW(a) - Om(m)
de(p,a,m) = eHF(p) - eW(a) - Om(m)
end do
end do
end do
@ -114,17 +115,21 @@ subroutine RGWC(dotest,eta,nBas,nC,nO,nV,nR,nS,Om,rho,eHF,eGW,Z)
write(*,*)'-------------------------------------------------------------------------------'
write(*,*)
! Initializatio
ZSat(:,:) = 0d0
! GW+C satellites on hole branch
if(do_hole_branch) then
do i=nC+1,nO
do q=nC+1,nBas-nR
do m=1,nS
do m=1,nS
eSat(i,m) = eW(i) - Om(m)
do q=nC+1,nBas-nR
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
ZSat(i,m) = ZSat(i,m) + num*(eps**2 - eta**2)/(eps**2 + eta**2)**2
end do
end do
end do
@ -137,12 +142,10 @@ subroutine RGWC(dotest,eta,nBas,nC,nO,nV,nR,nS,Om,rho,eHF,eGW,Z)
write(*,*)'-------------------------------------------------------------------------------'
iSat = 0
do i=nC+1,nO
do q=nC+1,nBas-nR
do m=1,nS
iSat = iSat + 1
if(ZSat(i,q,m) > cutoff) &
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
do m=1,nS
iSat = iSat + 1
if(ZSat(i,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)
end do
end do
write(*,*)'-------------------------------------------------------------------------------'
@ -155,12 +158,12 @@ subroutine RGWC(dotest,eta,nBas,nC,nO,nV,nR,nS,Om,rho,eHF,eGW,Z)
if(do_electron_branch) then
do a=nO+1,nBas-nR
do q=nC+1,nBas-nR
do m=1,nS
do m=1,nS
eSat(a,m) = eW(a) + Om(m)
do q=nC+1,nBas-nR
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
ZSat(a,m) = ZSat(a,m) + num*(eps**2 - eta**2)/(eps**2 + eta**2)**2
end do
end do
end do
@ -173,12 +176,10 @@ subroutine RGWC(dotest,eta,nBas,nC,nO,nV,nR,nS,Om,rho,eHF,eGW,Z)
write(*,*)'-------------------------------------------------------------------------------'
iSat = 0
do a=nO+1,nBas-nR
do q=nC+1,nBas-nR
do m=1,nS
iSat = iSat + 1
if(ZSat(a,q,m) > cutoff) &
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
do m=1,nS
iSat = iSat + 1
if(ZSat(a,m) > cutoff) &
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
write(*,*)'-------------------------------------------------------------------------------'
@ -193,8 +194,8 @@ subroutine RGWC(dotest,eta,nBas,nC,nO,nV,nR,nS,Om,rho,eHF,eGW,Z)
! Minimum and maximum frequency values
wmin = -5d0
wmax = +5d0
wmin = -10d0
wmax = 0d0
dw = (wmax - wmin)/dble(ngrid)
do g=1,nGrid
@ -240,10 +241,8 @@ subroutine RGWC(dotest,eta,nBas,nC,nO,nV,nR,nS,Om,rho,eHF,eGW,Z)
do g=1,nGrid
do i=nC+1,nO
do q=nC+1,nBas-nR
do m=1,nS
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
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)
end do
end do
end do
@ -254,10 +253,8 @@ subroutine RGWC(dotest,eta,nBas,nC,nO,nV,nR,nS,Om,rho,eHF,eGW,Z)
do g=1,nGrid
do a=nO+1,nBas-nR
do q=nC+1,nBas-nR
do m=1,nS
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
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)
end do
end do
end do
@ -283,8 +280,6 @@ subroutine RGWC(dotest,eta,nBas,nC,nO,nV,nR,nS,Om,rho,eHF,eGW,Z)
! if(dotest) then
! call dump_test_value('R','G0W0 correlation energy',EcRPA)
! call dump_test_value('R','G0W0 HOMO energy',eGW(nO))
! call dump_test_value('R','G0W0 LUMO energy',eGW(nO+1))
! end if

2
src/GW/SRG_qsGW.f90
View File

@ -311,7 +311,7 @@ subroutine SRG_qsGW(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,
! Cumulant expansion
call RGWC(dotest,nBas,nC,nO,nR,nS,Om,rho,eGW,Z)
call RGWC(dotest,0.01d0,nBas,nC,nO,nV,nR,nS,Om,rho,eHF,eHF,eGW,Z)
! Deallocate memory