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https://github.com/pfloos/quack
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fix problem with individual energies
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cd781a1e11
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input/dft
20
input/dft
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@ -1,25 +1,25 @@
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# Restricted or unrestricted KS calculation
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eDFT-UKS
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# exchange rung:
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# Hartree = 0
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# LDA = 1: RS51,RMFL20
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# GGA = 2: RB88
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# Hybrid = 4
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# Hartree-Fock = 666
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666 HF
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# Hartree = 0: H
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# LDA = 1: S51,CC
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# GGA = 2: B88
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# Hybrid = 4:
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# Hartree-Fock = 666: HF
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1 S51
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# correlation rung:
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# Hartree = 0
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# LDA = 1: RVWN5,RMFL20
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# Hartree = 0: H
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# LDA = 1: VWN5,MFL20
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# GGA = 2:
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# Hybrid = 4:
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# Hartree-Fock = 666
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# Hartree-Fock = 666: HF
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0 H
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# quadrature grid SG-n
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1
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# Number of states in ensemble (nEns)
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3
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# Ensemble weights: wEns(1),...,wEns(nEns-1)
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0.0 0.0
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0.000000 0.0
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# Parameters for CC weight-dependent exchange functional
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0.000000 0.0000000 0.000000
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0.000000 0.0000000 0.0000000
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@ -1,13 +1,13 @@
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# Debuggin mode?
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F
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# Chemist notation for two-electron integral?
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F
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T
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# Exposant of the Slater geminal
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0.5
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1.0
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# One-electron integrals: Ov Kin Nuc
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T T T
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# Two-electron integrals: ERI F12 Yuk Erf
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T F F T
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T F F F
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# Three-electron integrals: Type1 Type2 Type3
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F F F
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# Four-electron integrals: Type1 Type2 Type3
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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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256 0.00001 T 5 T 0.00367493 3
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# GW/GT: maxSCF thresh DIIS n_diis lin eta COHSEX SOSEX TDA_W G0W GW0
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256 0.00001 T 5 T 0.00367493 F F T F F
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256 0.00001 T 5 T 0.00367493 F F F F F
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# ACFDT: AC Kx XBS
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F F T
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# BSE: BSE dBSE dTDA evDyn
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@ -104,6 +104,8 @@ subroutine G0W0(doACFDT,exchange_kernel,doXBS,COHSEX,SOSEX,BSE,TDA_W,TDA,
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call linear_response(ispin,.true.,TDA_W,.false.,eta,nBas,nC,nO,nV,nR,nS,1d0,eHF,ERI, &
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rho(:,:,:,ispin),EcRPA(ispin),Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
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if(print_W) call print_excitation('RPA@HF ',ispin,nS,Omega(:,ispin))
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! Compute correlation part of the self-energy
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call excitation_density(nBas,nC,nO,nR,nS,ERI,XpY(:,:,ispin),rho(:,:,:,ispin))
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@ -143,8 +145,6 @@ subroutine G0W0(doACFDT,exchange_kernel,doXBS,COHSEX,SOSEX,BSE,TDA_W,TDA,
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! Dump results
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if(print_W) call print_excitation('RPA@G0W0 ',ispin,nS,Omega(:,ispin))
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call print_G0W0(nBas,nO,eHF,ENuc,ERHF,SigC,Z,eGW,EcRPA(ispin),EcGM)
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! Compute the RPA correlation energy
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@ -86,11 +86,18 @@ subroutine UCC_lda_exchange_individual_energy(nEns,wEns,aCC_w1,aCC_w2,nGrid,weig
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r = max(0d0,rhow(iG))
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rI = max(0d0,rho(iG))
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if(r > threshold .and. rI > threshold) then
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if(r > threshold) then
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e_p = Cx*r**(1d0/3d0)
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dedr = 1d0/3d0*Cx*r**(-2d0/3d0)
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Ex = Ex + weight(iG)*(e_p*rI + dedr*r*rI - dedr*r*r)
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Ex = Ex - weight(iG)*dedr*r*r
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if(rI > threshold) then
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Ex = Ex + weight(iG)*(e_p*rI + dedr*r*rI)
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endif
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endif
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@ -61,7 +61,7 @@ subroutine UVWN5_lda_correlation_individual_energy(nGrid,weight,rhow,rho,Ec)
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! spin-up contribution
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if(ra > threshold .and. raI > threshold) then
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if(ra > threshold .or. raI > threshold) then
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r = ra + rb
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rI = raI + rbI
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@ -131,7 +131,7 @@ subroutine UVWN5_lda_correlation_individual_energy(nGrid,weight,rhow,rho,Ec)
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! spin-down contribution
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if(rb > threshold .and. rbI > threshold) then
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if(rb > threshold .or. rbI > threshold) then
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r = ra + rb
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rI = raI + rbI
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@ -17,18 +17,31 @@ subroutine print_UKS(nBas,nO,eps,c,ENuc,ET,EV,EJ,Ex,Ec,Ew)
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double precision,intent(in) :: Ec(nsp)
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double precision,intent(in) :: Ew
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integer :: ispin
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integer :: HOMO(nspin)
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integer :: LUMO(nspin)
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double precision :: Gap(nspin)
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! HOMO and LUMO
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HOMO(:) = nO(:)
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LUMO(:) = HOMO(:) + 1
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do ispin=1,nspin
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Gap(1) = eps(LUMO(1),1) - eps(HOMO(1),1)
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Gap(2) = eps(LUMO(2),2) - eps(HOMO(2),2)
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if(nO(ispin) > 0) then
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HOMO(ispin) = nO(ispin)
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LUMO(ispin) = HOMO(ispin) + 1
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Gap(ispin) = eps(LUMO(ispin),ispin) - eps(HOMO(ispin),ispin)
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else
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HOMO(ispin) = 0
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LUMO(ispin) = 0
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Gap(ispin) = 0d0
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end if
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end do
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! Dump results
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@ -137,7 +137,7 @@ subroutine print_unrestricted_individual_energy(nEns,ENuc,Ew,ET,EV,EJ,Ex,Ec,Exc,
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!------------------------------------------------------------------------
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write(*,'(A60)') '-------------------------------------------------'
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write(*,'(A60)') ' IP and EA FROM AUXILIARY ENERGIES '
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write(*,'(A60)') ' IP AND EA FROM AUXILIARY ENERGIES '
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write(*,'(A60)') '-------------------------------------------------'
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write(*,'(A43,F16.10,A4)') ' Ionization Potential 1 -> 2:',Omaux(2)+OmxcDD(2),' au'
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