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commit b4 indiv energy
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input/dft
20
input/dft
@ -13,17 +13,17 @@
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# GGA = 2: LYP,PBE
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# MGGA = 3:
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# Hybrid = 4: HF,B3LYP,PBE
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0 H
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1 VWN5
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# quadrature grid SG-n
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1
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0
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# Number of states in ensemble (nEns)
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4
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2
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# occupation numbers
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1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
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1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
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1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
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1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
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1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
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0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
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1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
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1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
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@ -31,13 +31,13 @@
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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
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# Ensemble weights: wEns(1),...,wEns(nEns-1)
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1 0.0 0.0
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0.75 0.0 0.0
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# Ncentered ?
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F
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# Parameters for CC weight-dependent exchange functional
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4
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0.60601 -0.0631565 -0.0289751 0.00244785
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-1.28839 -0.179261 0.105627 -0.0215269
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0.0 0.0 0.0 0.0
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0.0 0.0 0.0 0.0
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0.0 0.0 0.0 0.0
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# choice of UCC exchange coefficient : 1 for Cx1, 2 for Cx2, 3 for Cx1*Cx2
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1
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@ -73,6 +73,8 @@ subroutine UCC_lda_exchange_potential(nEns,wEns,nCC,aCC,nGrid,weight,nBas,AO,rho
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w1 = wEns(2)
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Fx1 = 1d0 - w1*(1d0 - w1)*(a1 + b1*(w1 - 0.5d0) + c1*(w1 - 0.5d0)**2)
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w2 = wEns(3)
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Fx2 = 1d0 - w2*(1d0 - w2)*(a2 + b2*(w2 - 0.5d0) + c2*(w2 - 0.5d0)**2)
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endif
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@ -175,9 +175,9 @@ subroutine UVWN5_lda_correlation_individual_energy(nGrid,weight,rhow,rho,doNcent
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decdrb = decdr_p + decdr_a*fz/d2fz*(1d0-z**4) + ec_a*dfzdrb/d2fz*(1d0-z**4) - 4d0*ec_a*fz/d2fz*dzdrb*z**3 &
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+ (decdr_f - decdr_p)*fz*z**4 + (ec_f - ec_p)*dfzdrb*z**4 + 4d0*(ec_f - ec_p)*fz*dzdrb*z**3
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decdr = 0d0
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decdr = 0d0
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if(ra > threshold) decdr = decdr + decdra
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if(rb > threshold) decdr = decdr + decdrb
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! if(rb > threshold) decdr = decdr + decdrb
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Ecrr(2) = Ecrr(2) - weight(iG)*decdr*r*r
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@ -149,39 +149,38 @@ subroutine print_unrestricted_individual_energy(nEns,ENuc,Ew,ET,EV,EJ,Ex,Ec,Exc,
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! Total Energy and IP and EA
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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)') '-------------------------------------------------'
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write(*,'(A60)') '-------------------------------------------------'
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write(*,'(A60)') ' ENERGY DIFFERENCES FROM AUXILIARY ENERGIES '
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write(*,'(A60)') '-------------------------------------------------'
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! do iEns=2,nEns
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! write(*,'(A40,I2,A1,F16.10,A3)') ' Energy difference 1 -> ',iEns,':',Omaux(iEns)+OmxcDD(iEns),' au'
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! write(*,*)
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! write(*,'(A44, F16.10,A3)') ' auxiliary energy contribution : ',Omaux(iEns), ' au'
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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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! write(*,*)
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do iEns=2,nEns
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write(*,'(A40,I2,A1,F16.10,A3)') ' Energy difference 1 -> ',iEns,':',Omaux(iEns)+OmxcDD(iEns),' au'
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write(*,*)
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write(*,'(A44, F16.10,A3)') ' auxiliary energy contribution : ',Omaux(iEns), ' au'
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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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write(*,*)
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! write(*,'(A60)') '-------------------------------------------------'
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! write(*,*)
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write(*,'(A60)') '-------------------------------------------------'
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! write(*,'(A40,I2,A1,F16.10,A3)') ' Energy difference 1 -> ',iEns,':',(Omaux(iEns)+OmxcDD(iEns))*HaToeV,' eV'
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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)') ' 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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! write(*,*)
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! end do
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write(*,'(A40,I2,A1,F16.10,A3)') ' Energy difference 1 -> ',iEns,':',(Omaux(iEns)+OmxcDD(iEns))*HaToeV,' eV'
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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)') ' 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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write(*,*)
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end do
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! write(*,'(A60)') '-------------------------------------------------'
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! write(*,*)
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write(*,'(A60)') '-------------------------------------------------'
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write(*,*)
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write(*,'(A60)') '-------------------------------------------------'
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write(*,'(A60)') ' IP and EA FROM INDIVIDUAL ENERGIES '
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write(*,'(A60)') ' ENERGY DIFFERENCES FROM INDIVIDUAL 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)') ' Individual energy state ',iEns,': ',E(iEns) + ENuc,' au'
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write(*,'(A40,I2,A2,F16.10,A3)') ' Individual energy state ',iEns,': ',E(iEns) + ENuc,' au'
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end do
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write(*,'(A60)') '-------------------------------------------------'
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@ -400,7 +400,7 @@ subroutine read_options_dft(nBas,method,x_rung,x_DFA,c_rung,c_DFA,SGn,nEns,wEns,
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! Read parameters for weight-dependent functional
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read(1,*)
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read(1,*) nCC
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do iEns=2,nEns
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do iEns=2,maxEns
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read(1,*) (aCC(iCC,iEns-1),iCC=1,nCC)
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end do
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@ -410,12 +410,13 @@ subroutine read_options_dft(nBas,method,x_rung,x_DFA,c_rung,c_DFA,SGn,nEns,wEns,
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write(*,*)'----------------------------------------------------------'
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write(*,*)' Parameters for weight-dependent exchange functional '
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write(*,*)'----------------------------------------------------------'
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do iEns=2,nEns
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write(*,'(A6,I2,A2)') 'State ',iEns,':'
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do iCC=1,nCC
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write(*,'(I2,F10.6)') iCC,aCC(iCC,iEns-1)
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end do
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do iEns=2,maxEns
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write(*,*)'----------------------------------------------------------'
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write(*,'(A10,I2,A2)') ' State ',iEns,':'
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write(*,*)'----------------------------------------------------------'
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write(*,*)
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call matout(nCC,1,acc(:,iEns-1))
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write(*,*)
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end do
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write(*,*)
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@ -26,7 +26,12 @@ subroutine unrestricted_auxiliary_energy(nBas,nEns,eps,occnum,doNcentered,Eaux)
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double precision,intent(out) :: Eaux(nspin,nEns)
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! Memory allocation
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allocate(nEl(nEns))
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! Compute the number of electrons
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nEl(:) = 0d0
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do iEns=1,nEns
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do iBas=1,nBas
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