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samll modifs in GW+C

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Pierre-Francois Loos 2024-02-08 19:21:29 +01:00
parent 0e974dcfdb
commit a40b49fe9e
3 changed files with 18 additions and 10 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,eHF,eGW,Z) call RGWC(dotest,eta,nBas,nC,nO,nV,nR,nS,Om,rho,eHF,eGW,eGW,Z)
! Compute the RPA correlation energy ! Compute the RPA correlation energy

24
src/GW/RGWC.f90
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@ -30,6 +30,7 @@ subroutine RGWC(dotest,eta,nBas,nC,nO,nV,nR,nS,Om,rho,eHF,e,eGW,Z)
integer :: iSat integer :: iSat
double precision :: num,eps double precision :: num,eps
double precision,parameter :: cutoff = 0d-3 double precision,parameter :: cutoff = 0d-3
integer,parameter :: maxS = 50
logical,parameter :: do_hole_branch = .true. logical,parameter :: do_hole_branch = .true.
logical,parameter :: do_electron_branch = .false. logical,parameter :: do_electron_branch = .false.
@ -124,7 +125,8 @@ subroutine RGWC(dotest,eta,nBas,nC,nO,nV,nR,nS,Om,rho,eHF,e,eGW,Z)
if(do_hole_branch) then if(do_hole_branch) then
do p=nC+1,nBas-nR ! do p=nC+1,nBas-nR
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)
@ -141,9 +143,10 @@ subroutine RGWC(dotest,eta,nBas,nC,nO,nV,nR,nS,Om,rho,eHF,e,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(*,*)'-------------------------------------------------------------------------------'
do p=nC+1,nBas-nR ! do p=nC+1,nBas-nR
do p=nC+1,nO
do i=nC+1,nO do i=nC+1,nO
do m=1,nS do m=1,maxS
if(ZSat(p,i,m) > cutoff) & if(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,eSat(p,i,m)*HaToeV,ZSat(p,i,m)
end do end do
@ -177,7 +180,7 @@ subroutine RGWC(dotest,eta,nBas,nC,nO,nV,nR,nS,Om,rho,eHF,e,eGW,Z)
write(*,*)'-------------------------------------------------------------------------------' write(*,*)'-------------------------------------------------------------------------------'
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,maxS
if(ZSat(p,a,m) > cutoff) & if(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,eSat(p,a,m)*HaToeV,ZSat(p,a,m)
end do end do
@ -190,7 +193,7 @@ subroutine RGWC(dotest,eta,nBas,nC,nO,nV,nR,nS,Om,rho,eHF,e,eGW,Z)
! Construct grid ! Construct grid
nGrid = 5000 nGrid = 1000
allocate(w(nGrid),AGWC(nBas,nGrid)) allocate(w(nGrid),AGWC(nBas,nGrid))
! Minimum and maximum frequency values ! Minimum and maximum frequency values
@ -241,9 +244,12 @@ subroutine RGWC(dotest,eta,nBas,nC,nO,nV,nR,nS,Om,rho,eHF,e,eGW,Z)
if(do_hole_branch) then if(do_hole_branch) then
do g=1,nGrid do g=1,nGrid
do p=nC+1,nBas-nR do p=nC+1,nO
! do p=nC+1,nBas-nR
do i=nC+1,nO do i=nC+1,nO
do m=1,nS do m=1,maxS
ReSigC(p,g) = GW_ReSigC(p,eSat(p,i,m),eta,nBas,nC,nO,nV,nR,nS,eHF,Om,rho)
ImSigC(p,g) = GW_ImSigC(p,eSat(p,i,m),eta,nBas,nC,nO,nV,nR,nS,eHF,Om,rho)
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) 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
@ -257,7 +263,9 @@ subroutine RGWC(dotest,eta,nBas,nC,nO,nV,nR,nS,Om,rho,eHF,e,eGW,Z)
do g=1,nGrid do g=1,nGrid
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,maxS
ReSigC(p,g) = GW_ReSigC(p,eSat(p,a,m),eta,nBas,nC,nO,nV,nR,nS,eHF,Om,rho)
ImSigC(p,g) = GW_ImSigC(p,eSat(p,a,m),eta,nBas,nC,nO,nV,nR,nS,eHF,Om,rho)
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) 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

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,0.01d0,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,eHF,eGW,Z)
! Deallocate memory ! Deallocate memory