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bug fix evGF2

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This commit is contained in:
Pierre-Francois Loos 2020-06-03 12:24:38 +02:00
parent 4b3bb88b84
commit 8fd57515cc
3 changed files with 24 additions and 88 deletions
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2
input/methods
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@ -11,7 +11,7 @@
# RPA RPAx ppRPA
F F F
# G0F2 evGF2 G0F3 evGF3
T F F F
F T F F
# G0W0 evGW qsGW
F F F
# G0T0 evGT qsGT

49
src/QuAcK/G0F2.f90
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@ -66,6 +66,7 @@ subroutine G0F2(BSE,TDA,singlet_manifold,triplet_manifold,linearize,eta,nBas,nC,
eps = eHF(p) + eHF(a) - eHF(i) - eHF(j)
V = (2d0*ERI(p,a,i,j) - ERI(p,a,j,i))*ERI(p,a,i,j)
Sig(p) = Sig(p) + V*eps/(eps**2 + eta**2)
Z(p) = Z(p) - V*(eps**2 - eta**2)/(eps**2 + eta**2)**2
@ -81,6 +82,7 @@ subroutine G0F2(BSE,TDA,singlet_manifold,triplet_manifold,linearize,eta,nBas,nC,
eps = eHF(p) + eHF(i) - eHF(a) - eHF(b)
V = (2d0*ERI(p,i,a,b) - ERI(p,i,b,a))*ERI(p,i,a,b)
Sig(p) = Sig(p) + V*eps/(eps**2 + eta**2)
Z(p) = Z(p) - V*(eps**2 - eta**2)/(eps**2 + eta**2)**2
@ -111,51 +113,6 @@ subroutine G0F2(BSE,TDA,singlet_manifold,triplet_manifold,linearize,eta,nBas,nC,
call BSE2(TDA,singlet_manifold,triplet_manifold,eta,nBas,nC,nO,nV,nR,nS,ERI,eHF,eGF2,EcBSE)
write(*,*)
write(*,*)'-------------------------------------------------------------------------------'
write(*,'(2X,A50,F20.10)') 'Tr@BSE2@G0F correlation energy (singlet) =',EcBSE(1)
write(*,'(2X,A50,F20.10)') 'Tr@BSE2@G0F correlation energy (triplet) =',EcBSE(2)
write(*,'(2X,A50,F20.10)') 'Tr@BSE2@G0F correlation energy =',EcBSE(1) + EcBSE(2)
write(*,'(2X,A50,F20.10)') 'Tr@BSE2@G0F total energy =',ENuc + ERHF + EcBSE(1) + EcBSE(2)
write(*,*)'-------------------------------------------------------------------------------'
write(*,*)
! Compute the BSE correlation energy via the adiabatic connection
! if(doACFDT) then
! write(*,*) '------------------------------------------------------'
! write(*,*) 'Adiabatic connection version of BSE correlation energy'
! write(*,*) '------------------------------------------------------'
! write(*,*)
! if(doXBS) then
! write(*,*) '*** scaled screening version (XBS) ***'
! write(*,*)
! end if
! call ACFDT(exchange_kernel,doXBS,.true.,TDA,BSE,singlet_manifold,triplet_manifold,eta, &
! nBas,nC,nO,nV,nR,nS,ERI,eHF,eGW,Omega,XpY,XmY,rho,EcAC)
! if(exchange_kernel) then
!
! EcAC(1) = 0.5d0*EcAC(1)
! EcAC(2) = 1.5d0*EcAC(1)
!
! end if
! write(*,*)
! write(*,*)'-------------------------------------------------------------------------------'
! write(*,'(2X,A50,F20.10)') 'AC@BSE@G0W0 correlation energy (singlet) =',EcAC(1)
! write(*,'(2X,A50,F20.10)') 'AC@BSE@G0W0 correlation energy (triplet) =',EcAC(2)
! write(*,'(2X,A50,F20.10)') 'AC@BSE@G0W0 correlation energy =',EcAC(1) + EcAC(2)
! write(*,'(2X,A50,F20.10)') 'AC@BSE@G0W0 total energy =',ENuc + ERHF + EcAC(1) + EcAC(2)
! write(*,*)'-------------------------------------------------------------------------------'
! write(*,*)
! end if
end if
end subroutine G0F2

59
src/QuAcK/evGF2.f90
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@ -1,5 +1,5 @@
subroutine evGF2(BSE,TDA,maxSCF,thresh,max_diis,singlet_manifold,triplet_manifold,linearize, &
eta,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,V,eHF)
eta,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF)
! Perform eigenvalue self-consistent second-order Green function calculation
@ -26,12 +26,14 @@ subroutine evGF2(BSE,TDA,maxSCF,thresh,max_diis,singlet_manifold,triplet_manifol
double precision,intent(in) :: ENuc
double precision,intent(in) :: ERHF
double precision,intent(in) :: eHF(nBas)
double precision,intent(in) :: V(nBas,nBas,nBas,nBas)
double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
! Local variables
integer :: nSCF
integer :: n_diis
double precision :: EcBSE(nspin)
double precision :: num
double precision :: eps
double precision :: Conv
double precision :: rcond
@ -75,39 +77,6 @@ subroutine evGF2(BSE,TDA,maxSCF,thresh,max_diis,singlet_manifold,triplet_manifol
! Frequency-dependent second-order contribution
Sig(:) = 0d0
do p=nC+1,nBas-nR
do i=nC+1,nO
do j=nC+1,nO
do a=nO+1,nBas-nR
eps = eGF2(p) + eHF(a) - eHF(i) - eHF(j)
Sig(p) = Sig(p) &
+ (2d0*V(p,a,i,j) - V(p,a,j,i))*V(p,a,i,j)*eps/(eps**2 + eta**2)
end do
end do
end do
end do
do p=nC+1,nBas-nR
do i=nC+1,nO
do a=nO+1,nBas-nR
do b=nO+1,nBas-nR
eps = eGF2(p) + eHF(i) - eHF(a) - eHF(b)
Sig(p) = Sig(p) &
+ (2d0*V(p,i,a,b) - V(p,i,b,a))*V(p,i,a,b)*eps/(eps**2 + eta**2)
end do
end do
end do
end do
! Compute the renormalization factor
Z(:) = 0d0
do p=nC+1,nBas-nR
@ -116,9 +85,10 @@ subroutine evGF2(BSE,TDA,maxSCF,thresh,max_diis,singlet_manifold,triplet_manifol
do a=nO+1,nBas-nR
eps = eGF2(p) + eHF(a) - eHF(i) - eHF(j)
num = (2d0*ERI(p,a,i,j) - ERI(p,a,j,i))*ERI(p,a,i,j)
Z(p) = Z(p) &
- (2d0*V(p,a,i,j) - V(p,a,j,i))*V(p,a,i,j)*(eps**2 - eta**2)/(eps**2 + eta**2)**2
Sig(p) = Sig(p) + num*eps/(eps**2 + eta**2)
Z(p) = Z(p) - num*(eps**2 - eta**2)/(eps**2 + eta**2)**2
end do
end do
@ -131,9 +101,10 @@ subroutine evGF2(BSE,TDA,maxSCF,thresh,max_diis,singlet_manifold,triplet_manifol
do b=nO+1,nBas-nR
eps = eGF2(p) + eHF(i) - eHF(a) - eHF(b)
num = (2d0*ERI(p,i,a,b) - ERI(p,i,b,a))*ERI(p,i,a,b)
Z(p) = Z(p) &
- (2d0*V(p,i,a,b) - V(p,i,b,a))*V(p,i,a,b)*(eps**2 - eta**2)/(eps**2 + eta**2)**2
Sig(p) = Sig(p) + num*eps/(eps**2 + eta**2)
Z(p) = Z(p) - num*(eps**2 - eta**2)/(eps**2 + eta**2)**2
end do
end do
@ -156,7 +127,7 @@ subroutine evGF2(BSE,TDA,maxSCF,thresh,max_diis,singlet_manifold,triplet_manifol
! Print results
call print_evGF2(nBas,nO,nSCF,Conv,eHF,eGF2)
call print_evGF2(nBas,nO,nSCF,Conv,eHF,Sig,Z,eGF2)
! DIIS extrapolation
@ -188,4 +159,12 @@ subroutine evGF2(BSE,TDA,maxSCF,thresh,max_diis,singlet_manifold,triplet_manifol
end if
! Perform BSE2 calculation
if(BSE) then
call BSE2(TDA,singlet_manifold,triplet_manifold,eta,nBas,nC,nO,nV,nR,nS,ERI,eHF,eGF2,EcBSE)
end if
end subroutine evGF2