mirror of
https://github.com/pfloos/quack
synced 2025-01-03 18:16:18 +01:00
adding SRG-qsGW+C
This commit is contained in:
parent
87245a33e2
commit
26afce35ca
100
src/GW/RGWC.f90
100
src/GW/RGWC.f90
@ -1,4 +1,4 @@
|
||||
subroutine RGWC(dotest,nBas,nC,nO,nR,nS,Om,rho,e,eGW,Z)
|
||||
subroutine RGWC(dotest,nBas,nC,nO,nR,nS,Om,rho,eGW,Z)
|
||||
|
||||
! Perform GW+C calculation
|
||||
|
||||
@ -17,7 +17,6 @@ subroutine RGWC(dotest,nBas,nC,nO,nR,nS,Om,rho,e,eGW,Z)
|
||||
|
||||
double precision,intent(in) :: Om(nS)
|
||||
double precision,intent(in) :: rho(nBas,nBas,nS)
|
||||
double precision,intent(in) :: e(nBas)
|
||||
double precision,intent(in) :: eGW(nBas)
|
||||
double precision,intent(in) :: Z(nBas)
|
||||
|
||||
@ -25,7 +24,10 @@ subroutine RGWC(dotest,nBas,nC,nO,nR,nS,Om,rho,e,eGW,Z)
|
||||
|
||||
integer :: p,q,i,a,m
|
||||
integer :: iSat
|
||||
double precision,parameter :: cutoff = 1d-3
|
||||
double precision,parameter :: cutoff = 1d-6
|
||||
|
||||
logical,parameter :: do_hole_branch = .true.
|
||||
logical,parameter :: do_electron_branch = .false.
|
||||
|
||||
double precision,allocatable :: de(:,:,:)
|
||||
double precision,allocatable :: ZC(:)
|
||||
@ -99,61 +101,69 @@ subroutine RGWC(dotest,nBas,nC,nO,nR,nS,Om,rho,e,eGW,Z)
|
||||
|
||||
! GW+C satellites on hole branch
|
||||
|
||||
ZSat(:,:) = 0d0
|
||||
do i=nC+1,nO
|
||||
do m=1,nS
|
||||
eSat(i,m) = eGW(i) - Om(m)
|
||||
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
|
||||
if(do_hole_branch) then
|
||||
|
||||
ZSat(:,:) = 0d0
|
||||
do i=nC+1,nO
|
||||
do m=1,nS
|
||||
eSat(i,m) = eGW(i) - Om(m)
|
||||
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
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
|
||||
write(*,*)'-------------------------------------------------------------------------------'
|
||||
write(*,*)' Satellite series from GW+C on hole branch'
|
||||
write(*,*)'-------------------------------------------------------------------------------'
|
||||
write(*,'(1X,A5,1X,A5,1X,A5,1X,A15,1X,A15,1X)') '#','i','m','e_Sat (eV)','Z_Sat'
|
||||
write(*,*)'-------------------------------------------------------------------------------'
|
||||
write(*,*)' Satellite series from GW+C on hole branch'
|
||||
write(*,*)'-------------------------------------------------------------------------------'
|
||||
write(*,'(1X,A5,1X,A5,1X,A5,1X,A15,1X,A15,1X)') '#','i','m','e_Sat (eV)','Z_Sat'
|
||||
|
||||
write(*,*)'-------------------------------------------------------------------------------'
|
||||
iSat = 0
|
||||
do i=nC+1,nO
|
||||
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)
|
||||
write(*,*)'-------------------------------------------------------------------------------'
|
||||
iSat = 0
|
||||
do i=nC+1,nO
|
||||
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
|
||||
end do
|
||||
write(*,*)'-------------------------------------------------------------------------------'
|
||||
write(*,*)
|
||||
write(*,*)'-------------------------------------------------------------------------------'
|
||||
write(*,*)
|
||||
|
||||
end if
|
||||
|
||||
! GW+C satellites on electron branch
|
||||
|
||||
ZSat(:,:) = 0d0
|
||||
do a=nO+1,nBas-nR
|
||||
do m=1,nS
|
||||
eSat(a,m) = eGW(a) + Om(m)
|
||||
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
|
||||
if(do_electron_branch) then
|
||||
|
||||
ZSat(:,:) = 0d0
|
||||
do a=nO+1,nBas-nR
|
||||
do m=1,nS
|
||||
eSat(a,m) = eGW(a) + Om(m)
|
||||
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
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
|
||||
write(*,*)'-------------------------------------------------------------------------------'
|
||||
write(*,*)' Satellite series from GW+C on electron branch'
|
||||
write(*,*)'-------------------------------------------------------------------------------'
|
||||
write(*,'(1X,A5,1X,A5,1X,A5,1X,A15,1X,A15,1X)') '#','a','m','e_Sat (eV)','Z_Sat'
|
||||
write(*,*)'-------------------------------------------------------------------------------'
|
||||
write(*,*)' Satellite series from GW+C on electron branch'
|
||||
write(*,*)'-------------------------------------------------------------------------------'
|
||||
write(*,'(1X,A5,1X,A5,1X,A5,1X,A15,1X,A15,1X)') '#','a','m','e_Sat (eV)','Z_Sat'
|
||||
|
||||
write(*,*)'-------------------------------------------------------------------------------'
|
||||
iSat = 0
|
||||
do a=nO+1,nBas-nR
|
||||
do m=1,nS
|
||||
iSat = iSat + 1
|
||||
if(ZSat(a,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(*,*)'-------------------------------------------------------------------------------'
|
||||
iSat = 0
|
||||
do a=nO+1,nBas-nR
|
||||
do m=1,nS
|
||||
iSat = iSat + 1
|
||||
if(ZSat(a,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)
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
write(*,*)'-------------------------------------------------------------------------------'
|
||||
write(*,*)
|
||||
write(*,*)'-------------------------------------------------------------------------------'
|
||||
write(*,*)
|
||||
|
||||
end if
|
||||
|
||||
! Testing zone
|
||||
|
||||
|
||||
@ -309,6 +309,10 @@ subroutine SRG_qsGW(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,
|
||||
print *, "Wall Time for SRG", tsrg
|
||||
print *, "Wall time MO to AO Sigma", tmo
|
||||
|
||||
! Cumulant expansion
|
||||
|
||||
call RGWC(dotest,nBas,nC,nO,nR,nS,Om,rho,eGW,Z)
|
||||
|
||||
! Deallocate memory
|
||||
|
||||
deallocate(c,cp,P,F,Fp,J,K,SigC,Z,Om,XpY,XmY,rho,error,error_diis,F_diis)
|
||||
|
||||
Loading…
Reference in New Issue
Block a user