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https://github.com/pfloos/quack
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minor bug
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bbc121c992
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@ -6,19 +6,19 @@
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# GGA = 2: RB88
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# GGA = 2: RB88
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# Hybrid = 4
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# Hybrid = 4
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# Hartree-Fock = 666
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# Hartree-Fock = 666
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666 HF
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1 RMFL20
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# correlation rung:
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# correlation rung:
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# Hartree = 0
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# Hartree = 0
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# LDA = 1: RVWN5,RMFL20
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# LDA = 1: RVWN5,RMFL20
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# GGA = 2:
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# GGA = 2:
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# Hybrid = 4:
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# Hybrid = 4:
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# Hartree-Fock = 666
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# Hartree-Fock = 666
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666 HF
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1 RMFL20
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# quadrature grid SG-n
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# quadrature grid SG-n
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1
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1
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# Number of states in ensemble (nEns)
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# Number of states in ensemble (nEns)
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2
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2
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# Ensemble weights: wEns(1),...,wEns(nEns-1)
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# Ensemble weights: wEns(1),...,wEns(nEns-1)
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0.0000
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0.5000
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# GOK-DFT: maxSCF thresh DIIS n_diis guess_type ortho_type
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# GOK-DFT: maxSCF thresh DIIS n_diis guess_type ortho_type
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32 0.00001 T 5 1 1
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32 0.00001 T 5 1 1
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@ -32,9 +32,7 @@ subroutine RMFL20_lda_exchange_derivative_discontinuity(nEns,wEns,nGrid,weight,r
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! Compute correlation energy for ground- and doubly-excited states
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! Compute correlation energy for ground- and doubly-excited states
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do iEns=1,nEns
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do iEns=1,nEns
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call restricted_elda_exchange_energy(nEns,Cx(iEns),nGrid,weight(:),rhow(:),dExdw(iEns))
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call restricted_elda_exchange_energy(nEns,Cx(iEns),nGrid,weight(:),rhow(:),dExdw(iEns))
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end do
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end do
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ExDD(:) = 0d0
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ExDD(:) = 0d0
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@ -42,9 +40,7 @@ subroutine RMFL20_lda_exchange_derivative_discontinuity(nEns,wEns,nGrid,weight,r
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do iEns=1,nEns
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do iEns=1,nEns
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do jEns=1,nEns
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do jEns=1,nEns
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ExDD(iEns) = ExDD(iEns) + (Kronecker_delta(iEns,jEns) - wEns(jEns))* &
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ExDD(iEns) = ExDD(iEns) + (Kronecker_delta(iEns,jEns) - wEns(jEns))*(dExdw(jEns) - dExdw(1))
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(dExdw(jEns) - dExdw(1))
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! (cos(2d0*pi*wEns(jEns)) + 1d0)
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end do
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end do
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end do
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end do
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@ -66,7 +66,7 @@ subroutine RVWN5_lda_correlation_individual_energy(nGrid,weight,rhow,rho,Ec)
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decdra_p = drsdra*dxdrs*decdx_p
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decdra_p = drsdra*dxdrs*decdx_p
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Ec = Ec + weight(iG)*(ec_p*rI + decdra_p*r*rI - decdra_p*r*r)
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Ec = Ec + weight(iG)*(ec_p*rI + decdra_p*r*rI - decdra_p*r*r)
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end if
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end if
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@ -153,7 +153,7 @@ subroutine print_restricted_individual_energy(nEns,ENuc,Ew,EwGIC,ET,EV,EJ,Ex,Ec,
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write(*,'(A60)') '-------------------------------------------------'
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write(*,'(A60)') '-------------------------------------------------'
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do iEns=2,nEns
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do iEns=2,nEns
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write(*,'(A40,I2,A2,F16.10,A3)') ' Auxiliary excitation energy 1 ->',iEns,': ',(Om(iEns)+OmxcDD(iEns))*HaToeV,' eV'
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write(*,'(A40,I2,A2,F16.10,A3)') ' Auxiliary excitation energy 1 ->',iEns,': ',(Omaux(iEns)+OmxcDD(iEns))*HaToeV,' eV'
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write(*,*)
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write(*,*)
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write(*,'(A44, F16.10,A3)') ' auxiliary energy contribution : ',Omaux(iEns)*HaToeV, ' eV'
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write(*,'(A44, F16.10,A3)') ' auxiliary energy contribution : ',Omaux(iEns)*HaToeV, ' eV'
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write(*,'(A44, F16.10,A3)') ' x ensemble derivative : ',OmxDD(iEns)*HaToeV, ' eV'
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write(*,'(A44, F16.10,A3)') ' x ensemble derivative : ',OmxDD(iEns)*HaToeV, ' eV'
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@ -43,7 +43,7 @@ subroutine restricted_elda_correlation_individual_energy(nEns,aLF,nGrid,weight,r
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dFcdr = ec_p*dFcdr/(6d0*r)
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dFcdr = ec_p*dFcdr/(6d0*r)
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dFcdr = ec_p + dFcdr*r
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dFcdr = ec_p + dFcdr*r
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Ec = Ec + weight(iG)*(ec_p*rI + dFcdr*r*rI - dFcdr*r*r)
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Ec = Ec + weight(iG)*(ec_p*rI + dFcdr*r*rI - dFcdr*r*r)
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end if
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end if
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