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https://github.com/pfloos/quack
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print qsUGW
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@ -9,7 +9,7 @@
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# GF: maxSCF thresh DIIS n_diis lin eta renorm
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# GF: maxSCF thresh DIIS n_diis lin eta renorm
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256 0.00001 T 5 T 0.0 3
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256 0.00001 T 5 T 0.0 3
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# GW/GT: maxSCF thresh DIIS n_diis lin eta COHSEX SOSEX TDA_W G0W GW0
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# GW/GT: maxSCF thresh DIIS n_diis lin eta COHSEX SOSEX TDA_W G0W GW0
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128 0.00001 T 5 T 0.00367493 F F F F F
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128 0.00001 T 5 T 0.00367493 F F T F F
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# ACFDT: AC Kx XBS
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# ACFDT: AC Kx XBS
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F F T
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F F T
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# BSE: BSE dBSE dTDA evDyn
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# BSE: BSE dBSE dTDA evDyn
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@ -1,4 +1,5 @@
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subroutine print_qsUGW(nBas,nO,Ov,nSCF,Conv,thresh,eGW,cGW,PGW,T,V,J,K,ENuc,EHF,SigC,Z,EcRPA,dipole)
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subroutine print_qsUGW(nBas,nO,nSCF,Conv,thresh,eGW,cGW,PGW,Ov,T,V,J,K, &
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ENuc,ET,EV,EJ,Ex,Ec,EcRPA,EqsGW,SigC,Z,dipole)
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! Print one-electron energies and other stuff for qsUGW
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! Print one-electron energies and other stuff for qsUGW
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@ -9,16 +10,21 @@ subroutine print_qsUGW(nBas,nO,Ov,nSCF,Conv,thresh,eGW,cGW,PGW,T,V,J,K,ENuc,EHF,
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integer,intent(in) :: nBas
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integer,intent(in) :: nBas
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integer,intent(in) :: nO(nspin)
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integer,intent(in) :: nO(nspin)
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double precision,intent(in) :: Ov(nBas,nBas)
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integer,intent(in) :: nSCF
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integer,intent(in) :: nSCF
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double precision,intent(in) :: ENuc
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double precision,intent(in) :: ENuc
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double precision,intent(in) :: EHF
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double precision,intent(in) :: ET(nspin)
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double precision,intent(in) :: EV(nspin)
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double precision,intent(in) :: EJ(nsp)
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double precision,intent(in) :: Ex(nspin)
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double precision,intent(in) :: Ec(nsp)
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double precision,intent(in) :: EcRPA
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double precision,intent(in) :: EcRPA
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double precision,intent(in) :: EqsGW
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double precision,intent(in) :: Conv
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double precision,intent(in) :: Conv
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double precision,intent(in) :: thresh
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double precision,intent(in) :: thresh
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double precision,intent(in) :: eGW(nBas,nspin)
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double precision,intent(in) :: eGW(nBas,nspin)
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double precision,intent(in) :: cGW(nBas,nBas,nspin)
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double precision,intent(in) :: cGW(nBas,nBas,nspin)
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double precision,intent(in) :: PGW(nBas,nBas,nspin)
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double precision,intent(in) :: PGW(nBas,nBas,nspin)
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double precision,intent(in) :: Ov(nBas,nBas)
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double precision,intent(in) :: T(nBas,nBas)
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double precision,intent(in) :: T(nBas,nBas)
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double precision,intent(in) :: V(nBas,nBas)
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double precision,intent(in) :: V(nBas,nBas)
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double precision,intent(in) :: J(nBas,nBas,nspin)
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double precision,intent(in) :: J(nBas,nBas,nspin)
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@ -34,12 +40,6 @@ subroutine print_qsUGW(nBas,nO,Ov,nSCF,Conv,thresh,eGW,cGW,PGW,T,V,J,K,ENuc,EHF,
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double precision :: HOMO(nspin)
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double precision :: HOMO(nspin)
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double precision :: LUMO(nspin)
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double precision :: LUMO(nspin)
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double precision :: Gap(nspin)
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double precision :: Gap(nspin)
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double precision :: ET(nspin)
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double precision :: EV(nspin)
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double precision :: EJ(nsp)
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double precision :: Ex(nspin)
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double precision :: Ec(nsp)
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double precision :: EqsGW
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double precision :: S_exact,S2_exact
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double precision :: S_exact,S2_exact
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double precision :: S,S2
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double precision :: S,S2
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double precision,external :: trace_matrix
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double precision,external :: trace_matrix
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@ -64,44 +64,6 @@ subroutine print_qsUGW(nBas,nO,Ov,nSCF,Conv,thresh,eGW,cGW,PGW,T,V,J,K,ENuc,EHF,
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S_exact = 0.5d0*dble(nO(1) - nO(2))
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S_exact = 0.5d0*dble(nO(1) - nO(2))
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S = -0.5d0 + 0.5d0*sqrt(1d0 + 4d0*S2)
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S = -0.5d0 + 0.5d0*sqrt(1d0 + 4d0*S2)
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!------------------------------------------------------------------------
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! Compute total energy
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!------------------------------------------------------------------------
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! Kinetic energy
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do ispin=1,nspin
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ET(ispin) = trace_matrix(nBas,matmul(PGW(:,:,ispin),T(:,:)))
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end do
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! Potential energy
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do ispin=1,nspin
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EV(ispin) = trace_matrix(nBas,matmul(PGW(:,:,ispin),V(:,:)))
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end do
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! Coulomb energy
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EJ(1) = 0.5d0*trace_matrix(nBas,matmul(PGW(:,:,1),J(:,:,1)))
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EJ(2) = trace_matrix(nBas,matmul(PGW(:,:,1),J(:,:,2)))
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EJ(3) = 0.5d0*trace_matrix(nBas,matmul(PGW(:,:,2),J(:,:,2)))
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! Exchange energy
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do ispin=1,nspin
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Ex(ispin) = 0.5d0*trace_matrix(nBas,matmul(PGW(:,:,ispin),K(:,:,ispin)))
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end do
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! Correlation energy
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Ec(1) = 0.5d0*trace_matrix(nBas,matmul(PGW(:,:,1),SigC(:,:,1)))
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Ec(2) = trace_matrix(nBas,matmul(PGW(:,:,1),SigC(:,:,2)))
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Ec(3) = 0.5d0*trace_matrix(nBas,matmul(PGW(:,:,2),SigC(:,:,2)))
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! Total energy
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EqsGW = sum(ET(:)) + sum(EV(:)) + sum(EJ(:)) + sum(Ex(:)) + sum(Ec(:))
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! Dump results
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! Dump results
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write(*,*)'-------------------------------------------------------------------------------&
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write(*,*)'-------------------------------------------------------------------------------&
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@ -71,7 +71,13 @@ subroutine qsUGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,SOS
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integer :: nS_aa,nS_bb,nS_sc
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integer :: nS_aa,nS_bb,nS_sc
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double precision :: dipole(ncart)
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double precision :: dipole(ncart)
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double precision :: ET(nspin)
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double precision :: EV(nspin)
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double precision :: EJ(nsp)
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double precision :: Ex(nspin)
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double precision :: Ec(nsp)
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double precision :: EcRPA
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double precision :: EcRPA
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double precision :: EqsGW
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double precision :: EcBSE(nspin)
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double precision :: EcBSE(nspin)
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double precision :: EcAC(nspin)
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double precision :: EcAC(nspin)
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double precision :: Conv
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double precision :: Conv
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@ -296,10 +302,50 @@ subroutine qsUGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,SOS
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P(:,:,is) = matmul(c(:,1:nO(is),is),transpose(c(:,1:nO(is),is)))
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P(:,:,is) = matmul(c(:,1:nO(is),is),transpose(c(:,1:nO(is),is)))
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end do
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end do
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!------------------------------------------------------------------------
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! Compute total energy
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!------------------------------------------------------------------------
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! Kinetic energy
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do ispin=1,nspin
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ET(ispin) = trace_matrix(nBas,matmul(P(:,:,ispin),T(:,:)))
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end do
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! Potential energy
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do ispin=1,nspin
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EV(ispin) = trace_matrix(nBas,matmul(P(:,:,ispin),V(:,:)))
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end do
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! Coulomb energy
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EJ(1) = 0.5d0*trace_matrix(nBas,matmul(P(:,:,1),J(:,:,1)))
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EJ(2) = trace_matrix(nBas,matmul(P(:,:,1),J(:,:,2)))
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EJ(3) = 0.5d0*trace_matrix(nBas,matmul(P(:,:,2),J(:,:,2)))
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! Exchange energy
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do ispin=1,nspin
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Ex(ispin) = 0.5d0*trace_matrix(nBas,matmul(P(:,:,ispin),K(:,:,ispin)))
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end do
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! Correlation energy
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Ec(1) = 0.5d0*trace_matrix(nBas,matmul(P(:,:,1),SigC(:,:,1)))
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Ec(2) = trace_matrix(nBas,matmul(P(:,:,1),SigC(:,:,2)))
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Ec(3) = 0.5d0*trace_matrix(nBas,matmul(P(:,:,2),SigC(:,:,2)))
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! Total energy
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EqsGW = sum(ET(:)) + sum(EV(:)) + sum(EJ(:)) + sum(Ex(:)) + sum(Ec(:))
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!------------------------------------------------------------------------
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! Print results
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! Print results
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!------------------------------------------------------------------------
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call dipole_moment(nBas,P(:,:,1)+P(:,:,2),nNuc,ZNuc,rNuc,dipole_int_AO,dipole)
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call dipole_moment(nBas,P(:,:,1)+P(:,:,2),nNuc,ZNuc,rNuc,dipole_int_AO,dipole)
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call print_qsUGW(nBas,nO,S,nSCF,Conv,thresh,eGW,c,P,T,V,J,K,ENuc,EHF,SigC,Z,EcRPA,dipole)
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call print_qsUGW(nBas,nO,nSCF,Conv,thresh,eGW,c,P,S,T,V,J,K,ENuc,ET,EV,EJ,Ex,Ec,EcRPA,EqsGW,SigC,Z,dipole)
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enddo
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enddo
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!------------------------------------------------------------------------
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!------------------------------------------------------------------------
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