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DD eLDA
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input/dft
22
input/dft
@ -1,14 +1,24 @@
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# Restricted or unrestricted KS calculation
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GOK-RKS
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# exchange rung: Hartree = 0, LDA = 1 (RS51,S51), GGA = 2(G96,B88), hybrid = 4, Hartree-Fock = 666
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1 RS51
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# correlation rung: Hartree = 0, LDA = 1 (W38,VWN5,C16,LF19), GGA = 2(LYP), hybrid = 4(B3LYP), Hartree-Fock = 666
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# exchange rung:
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# Hartree = 0
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# LDA = 1: RS51,S51,RMFL20
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# GGA = 2: G96,B88
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# Hybrid = 4
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# Hartree-Fock = 666
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1 RMFL20
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# correlation rung:
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# Hartree = 0
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# LDA = 1: W38,VWN5,C16,RMFL20
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# GGA = 2: LYP
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# Hybrid = 4: B3LYP
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# Hartree-Fock = 666
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1 RVWN5
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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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2
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# Ensemble weights: wEns(1),...,wEns(nEns-1)
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0.00000 0.00000
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# eKS: maxSCF thresh DIIS n_diis guess_type ortho_type
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64 0.0000001 T 5 1 1
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0.50000 0.00000
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# GOK-DFT: maxSCF thresh DIIS n_diis guess_type ortho_type
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64 0.0000001 T 5 1 1
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@ -29,11 +29,11 @@ subroutine RMFL20_lda_exchange_energy(nEns,wEns,nGrid,weight,rho,Ex)
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! Cx coefficient for Slater LDA exchange
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Cx0 = -(4d0/3d0)*(1d0/pi)**(1d0/3d0)
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Cx1 = -(176d0/105d0)*(1d0/pi)**(1d0/3d0)
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CxLDA = -(3d0/4d0)*(3d0/pi)**(1d0/3d0)
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Cx0 = - (4d0/3d0)*(1d0/pi)**(1d0/3d0)
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Cx1 = - (176d0/105d0)*(1d0/pi)**(1d0/3d0)
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CxLDA = - (3d0/4d0)*(3d0/pi)**(1d0/3d0)
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Cxw = CxLDA + wEns(1)*(Cx1 - Cx0)
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Cxw = CxLDA + wEns(2)*(Cx1 - Cx0)
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! Compute LDA exchange energy
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@ -28,13 +28,13 @@ subroutine RMFL20_lda_exchange_potential(nEns,wEns,nGrid,weight,nBas,AO,rho,Fx)
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double precision,intent(out) :: Fx(nBas,nBas)
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! Cx coefficient for Slater LDA exchange
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! Weight-dependent Cx coefficient for RMFL20 exchange functional
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Cx0 = -(4d0/3d0)*(1d0/pi)**(1d0/3d0)
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Cx1 = -(176d0/105d0)*(1d0/pi)**(1d0/3d0)
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CxLDA = -(3d0/4d0)*(3d0/pi)**(1d0/3d0)
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Cxw = CxLDA + wEns(1)*(Cx1 - Cx0)
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Cxw = CxLDA + wEns(2)*(Cx1 - Cx0)
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! Compute LDA exchange matrix in the AO basis
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@ -34,7 +34,7 @@ subroutine RS51_lda_exchange_energy(nGrid,weight,rho,Ex)
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if(r > threshold) then
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Ex = Ex + weight(iG)*Cx*r**(4d0/3d0)
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Ex = Ex + weight(iG)*Cx*r**(4d0/3d0)
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endif
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@ -35,8 +35,7 @@ subroutine lda_exchange_derivative_discontinuity(DFA,nEns,wEns,nGrid,weight,rhow
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case ('RMFL20')
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! call MFL20_lda_exchange_derivative_discontinuity(nEns,wEns,nGrid,weight(:),rhow(:),ExDD(:))
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ExDD(:) = 0d0
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call RMFL20_lda_exchange_derivative_discontinuity(nEns,wEns,nGrid,weight(:),rhow(:),ExDD(:))
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case default
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@ -29,7 +29,7 @@ subroutine lda_exchange_individual_energy(DFA,nEns,wEns,nGrid,weight,rhow,rho,Ex
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case ('RMFL20')
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! call RMFL20_lda_exchange_individual_energy(nEns,wEns,nGrid,weight(:),rhow(:),rho(:),Ex)
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call RMFL20_lda_exchange_individual_energy(nEns,wEns,nGrid,weight(:),rhow(:),rho(:),Ex)
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case default
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@ -1,4 +1,5 @@
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subroutine print_restricted_individual_energy(nEns,ET,EV,EJ,Ex,Ec,Exc,ExDD,EcDD,ExcDD,E,Om)
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subroutine print_restricted_individual_energy(nEns,ET,EV,EJ,Ex,Ec,Exc,ExDD,EcDD,ExcDD,E, &
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Om,Omx,Omc,Omxc,OmxDD,OmcDD,OmxcDD)
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! Print individual energies for eDFT calculation
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@ -11,8 +12,10 @@ subroutine print_restricted_individual_energy(nEns,ET,EV,EJ,Ex,Ec,Exc,ExDD,EcDD,
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double precision,intent(in) :: ET(nEns)
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double precision,intent(in) :: EV(nEns)
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double precision,intent(in) :: EJ(nEns)
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double precision,intent(in) :: Ex(nEns),Ec(nEns),Exc(nEns)
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double precision,intent(in) :: ExDD(nEns),EcDD(nEns),ExcDD(nEns)
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double precision,intent(in) :: Ex(nEns), Ec(nEns), Exc(nEns)
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double precision,intent(in) :: ExDD(nEns), EcDD(nEns), ExcDD(nEns)
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double precision,intent(in) :: Omx(nEns), Omc(nEns), Omxc(nEns)
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double precision,intent(in) :: OmxDD(nEns),OmcDD(nEns),OmxcDD(nEns)
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double precision,intent(in) :: E(nEns)
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double precision,intent(in) :: Om(nEns)
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@ -25,7 +28,7 @@ subroutine print_restricted_individual_energy(nEns,ET,EV,EJ,Ex,Ec,Exc,ExDD,EcDD,
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!------------------------------------------------------------------------
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write(*,'(A60)') '-------------------------------------------------'
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write(*,'(A50)') ' Individual Kinetic energies'
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write(*,'(A50)') ' Individual kinetic energies'
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write(*,'(A60)') '-------------------------------------------------'
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do iEns=1,nEns
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write(*,'(A40,I2,A2,F16.10,A3)') ' Kinetic energy state ',iEns,': ',ET(iEns),' au'
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@ -38,7 +41,7 @@ subroutine print_restricted_individual_energy(nEns,ET,EV,EJ,Ex,Ec,Exc,ExDD,EcDD,
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!------------------------------------------------------------------------
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write(*,'(A60)') '-------------------------------------------------'
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write(*,'(A50)') ' Individual Potential energies'
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write(*,'(A50)') ' Individual potential energies'
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write(*,'(A60)') '-------------------------------------------------'
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do iEns=1,nEns
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write(*,'(A40,I2,A2,F16.10,A3)') ' Potential energy state ',iEns,': ',EV(iEns),' au'
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@ -93,12 +96,12 @@ subroutine print_restricted_individual_energy(nEns,ET,EV,EJ,Ex,Ec,Exc,ExDD,EcDD,
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write(*,'(A50)') ' Derivative discontinuities (DD) '
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write(*,'(A60)') '-------------------------------------------------'
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do iEns=1,nEns
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write(*,'(A40,I2,A2,F16.10,A3)') ' x ensemble derivative ',iEns,': ',ExDD(iEns), ' au'
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write(*,'(A40,I2,A2,F16.10,A3)') ' c ensemble derivative ',iEns,': ',EcDD(iEns), ' au'
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write(*,'(A40,I2,A2,F16.10,A3)') ' xc ensemble derivative ',iEns,': ',ExcDD(iEns),' au'
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write(*,'(A40,I2,A2,F16.10,A3)') ' x ensemble derivative state ',iEns,': ',ExDD(iEns), ' au'
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write(*,'(A40,I2,A2,F16.10,A3)') ' c ensemble derivative state ',iEns,': ',EcDD(iEns), ' au'
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write(*,'(A40,I2,A2,F16.10,A3)') ' xc ensemble derivative state ',iEns,': ',ExcDD(iEns),' au'
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write(*,*)
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end do
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write(*,'(A60)') '-------------------------------------------------'
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write(*,*)
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!------------------------------------------------------------------------
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! Total and Excitation energies
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@ -111,12 +114,30 @@ subroutine print_restricted_individual_energy(nEns,ET,EV,EJ,Ex,Ec,Exc,ExDD,EcDD,
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write(*,'(A40,I2,A2,F16.10,A3)') ' Individual energy state ',iEns,': ',E(iEns),' au'
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end do
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write(*,'(A60)') '-------------------------------------------------'
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do iEns=2,nEns
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write(*,'(A40,I2,A2,F16.10,A3)') ' Excitation energy 1 ->',iEns,': ',Om(iEns),' au'
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write(*,'(A40,I2,A2,F16.10,A3)') ' Excitation energy 1 ->',iEns,': ',Om(iEns), ' au'
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write(*,*)
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write(*,'(A44, F16.10,A3)') ' x energy contribution : ',Omx(iEns), ' au'
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write(*,'(A44, F16.10,A3)') ' c energy contribution : ',Omc(iEns), ' au'
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write(*,'(A44, F16.10,A3)') ' xc energy contribution : ',Omxc(iEns), ' au'
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write(*,*)
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write(*,'(A44, F16.10,A3)') ' x ensemble derivative : ',OmxDD(iEns), ' au'
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write(*,'(A44, F16.10,A3)') ' c ensemble derivative : ',OmcDD(iEns), ' au'
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write(*,'(A44, F16.10,A3)') ' xc ensemble derivative : ',OmxcDD(iEns),' au'
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end do
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write(*,'(A60)') '-------------------------------------------------'
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do iEns=2,nEns
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write(*,'(A40,I2,A2,F16.10,A3)') ' Excitation energy 1 ->',iEns,': ',Om(iEns)*HaToeV,' eV'
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write(*,'(A40,I2,A2,F16.10,A3)') ' Excitation energy 1 ->',iEns,': ',Om(iEns)*HaToeV, ' eV'
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write(*,*)
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write(*,'(A44, F16.10,A3)') ' x energy contribution : ',Omx(iEns)*HaToeV, ' eV'
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write(*,'(A44, F16.10,A3)') ' c energy contribution : ',Omc(iEns)*HaToeV, ' eV'
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write(*,'(A44, F16.10,A3)') ' xc energy contribution : ',Omxc(iEns)*HaToeV, ' eV'
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write(*,*)
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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)') ' c ensemble derivative : ',OmcDD(iEns)*HaToeV, ' eV'
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write(*,'(A44, F16.10,A3)') ' xc ensemble derivative : ',OmxcDD(iEns)*HaToeV,' eV'
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end do
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write(*,'(A60)') '-------------------------------------------------'
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write(*,*)
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@ -51,11 +51,21 @@ subroutine read_options(method,x_rung,x_DFA,c_rung,c_DFA,SGn,nEns,wEns,maxSCF,th
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! EXCHANGE: read rung of Jacob's ladder
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read(1,*)
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read(1,*)
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read(1,*)
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read(1,*)
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read(1,*)
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read(1,*)
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read(1,*) x_rung,x_DFA
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! CORRELATION: read rung of Jacob's ladder
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read(1,*)
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read(1,*)
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read(1,*)
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read(1,*)
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read(1,*)
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read(1,*)
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read(1,*) c_rung,c_DFA
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@ -42,8 +42,10 @@ subroutine restricted_individual_energy(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,nGri
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double precision :: ET(nEns)
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double precision :: EV(nEns)
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double precision :: EJ(nEns)
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double precision :: Ex(nEns),Ec(nEns),Exc(nEns)
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double precision :: ExDD(nEns),EcDD(nEns),ExcDD(nEns)
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double precision :: Ex(nEns), Ec(nEns), Exc(nEns)
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double precision :: ExDD(nEns), EcDD(nEns), ExcDD(nEns)
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double precision :: Omx(nEns), Omc(nEns), Omxc(nEns)
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double precision :: OmxDD(nEns),OmcDD(nEns),OmxcDD(nEns)
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double precision,external :: trace_matrix
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@ -126,7 +128,17 @@ subroutine restricted_individual_energy(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,nGri
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!------------------------------------------------------------------------
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do iEns=1,nEns
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Om(iEns) = E(iEns) - E(1)
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Om(iEns) = E(iEns) - E(1)
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Omx(iEns) = Ex(iEns) - Ex(1)
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Omc(iEns) = Ec(iEns) - Ec(1)
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Omxc(iEns) = Exc(iEns) - Exc(1)
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OmxDD(iEns) = ExDD(iEns) - ExDD(1)
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OmcDD(iEns) = EcDD(iEns) - EcDD(1)
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OmxcDD(iEns) = ExcDD(iEns) - ExcDD(1)
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end do
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!------------------------------------------------------------------------
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@ -134,6 +146,7 @@ subroutine restricted_individual_energy(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,nGri
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!------------------------------------------------------------------------
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call print_restricted_individual_energy(nEns,ET(:),EV(:),EJ(:),Ex(:),Ec(:),Exc(:), &
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ExDD(:),EcDD(:),ExcDD(:),E(:),Om(:))
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ExDD(:),EcDD(:),ExcDD(:),E(:), &
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Om(:),Omx(:),Omc(:),Omxc(:),OmxDD(:),OmcDD(:),OmxcDD(:))
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end subroutine restricted_individual_energy
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@ -30,7 +30,7 @@ subroutine restricted_lda_correlation_derivative_discontinuity(DFA,nEns,wEns,nGr
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Ec(:) = 0d0
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case ('VWN5')
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case ('RVWN5')
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Ec(:) = 0d0
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