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https://github.com/pfloos/quack
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Merge branch 'master' of https://github.com/pfloos/QuAcK
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commit
60e12c091a
14
input/dft
14
input/dft
@ -17,13 +17,13 @@
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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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4
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# occupation numbers
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1 1 1 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
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1 1 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
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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 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
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1 1 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
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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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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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@ -36,8 +36,8 @@
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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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0.642674 -0.07818 -0.0280307 0.00144198
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0.254939 -0.0893405 0.00765581 0.
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-0.718713,-0.133321,0.226288,-0.250718
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-0.525899,0.687216,-0.13866,-0.0226579
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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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@ -1,4 +1,6 @@
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subroutine CC_lda_exchange_derivative_discontinuity(nEns,wEns,nCC,aCC,nGrid,weight,rhow,Cx_choice,doNcentered,ExDD)
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subroutine CC_lda_exchange_derivative_discontinuity(nEns,wEns,nCC,aCC,nGrid,weight,rhow,Cx_choice,&
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doNcentered,kappa,ExDD)
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! Compute the unrestricted version of the curvature-corrected exchange ensemble derivative
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@ -16,6 +18,7 @@ subroutine CC_lda_exchange_derivative_discontinuity(nEns,wEns,nCC,aCC,nGrid,weig
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double precision,intent(in) :: rhow(nGrid)
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integer,intent(in) :: Cx_choice
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logical,intent(in) :: doNcentered
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double precision,intent(in) :: kappa(nEns)
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! Local variables
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@ -153,7 +156,13 @@ subroutine CC_lda_exchange_derivative_discontinuity(nEns,wEns,nCC,aCC,nGrid,weig
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do iEns=1,nEns
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do jEns=2,nEns
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ExDD(iEns) = ExDD(iEns) + (Kronecker_delta(iEns,jEns) - wEns(jEns))*dExdw(jEns)
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if(doNcentered) then
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ExDD(iEns) = ExDD(iEns) + (Kronecker_delta(iEns,jEns) - kappa(iEns)*wEns(jEns))*dExdw(jEns)
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else
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ExDD(iEns) = ExDD(iEns) + (Kronecker_delta(iEns,jEns) - wEns(jEns))*dExdw(jEns)
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end if
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end do
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end do
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@ -352,6 +352,9 @@ subroutine UKS(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,nCC,aCC,nGrid,weight,maxSCF,t
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end do
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write(*,*)'------------------------------------------------------------------------------------------'
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! print*,'Ensemble energy:',Ew + ENuc,'au'
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!------------------------------------------------------------------------
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! End of SCF loop
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!------------------------------------------------------------------------
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@ -1,5 +1,5 @@
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subroutine exchange_derivative_discontinuity(rung,DFA,nEns,wEns,nCC,aCC,nGrid,weight,rhow,drhow,&
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Cx_choice,doNcentered,ExDD)
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Cx_choice,doNcentered,kappa,ExDD)
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! Compute the exchange part of the derivative discontinuity
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@ -20,11 +20,12 @@ subroutine exchange_derivative_discontinuity(rung,DFA,nEns,wEns,nCC,aCC,nGrid,we
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double precision,intent(in) :: drhow(ncart,nGrid)
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integer,intent(in) :: Cx_choice
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logical,intent(in) :: doNcentered
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double precision,intent(in) :: kappa(nEns)
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! Local variables
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!Local variables
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! Output variables
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!Output variables
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double precision,intent(out) :: ExDD(nEns)
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@ -41,7 +42,7 @@ subroutine exchange_derivative_discontinuity(rung,DFA,nEns,wEns,nCC,aCC,nGrid,we
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case(1)
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call lda_exchange_derivative_discontinuity(DFA,nEns,wEns(:),nCC,aCC,nGrid,weight(:),&
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rhow(:),Cx_choice,doNcentered,ExDD(:))
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rhow(:),Cx_choice,doNcentered,kappa,ExDD(:))
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! GGA functionals
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case(2)
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@ -49,7 +49,7 @@ subroutine exchange_energy(rung,DFA,LDA_centered,nEns,wEns,nCC,aCC,nGrid,weight,
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case(2)
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call gga_exchange_energy(DFA,nEns,wEns,nGrid,weight,rho,drho,Ex)
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call gga_exchange_energy(DFA,nEns,wEns,nCC,aCC,nGrid,weight,rho,drho,Cx_choice,Ex)
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! MGGA functionals
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@ -59,7 +59,8 @@ subroutine exchange_potential(rung,DFA,LDA_centered,nEns,wEns,nCC,aCC,nGrid,weig
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case(2)
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call gga_exchange_potential(DFA,nEns,wEns,nGrid,weight,nBas,AO,dAO,rho,drho,Fx)
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call gga_exchange_potential(DFA,nEns,wEns,nCC,aCC,nGrid,weight,nBas,AO,dAO,rho,drho,&
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Cx_choice,Fx)
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! MGGA functionals
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@ -1,4 +1,4 @@
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subroutine gga_exchange_energy(DFA,nEns,wEns,nGrid,weight,rho,drho,Ex)
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subroutine gga_exchange_energy(DFA,nEns,wEns,nCC,aCC,nGrid,weight,rho,drho,Cx_choice,Ex)
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! Select GGA exchange functional for energy calculation
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@ -11,11 +11,15 @@ subroutine gga_exchange_energy(DFA,nEns,wEns,nGrid,weight,rho,drho,Ex)
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integer,intent(in) :: DFA
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integer,intent(in) :: nEns
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double precision,intent(in) :: wEns(nEns)
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integer,intent(in) :: nCC
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double precision,intent(in) :: aCC(nCC,nEns-1)
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integer,intent(in) :: nGrid
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double precision,intent(in) :: weight(nGrid)
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double precision,intent(in) :: rho(nGrid)
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integer,intent(in) :: Cx_choice
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double precision,intent(in) :: drho(ncart,nGrid)
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! Output variables
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double precision :: Ex
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@ -34,6 +38,11 @@ subroutine gga_exchange_energy(DFA,nEns,wEns,nGrid,weight,rho,drho,Ex)
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call PBE_gga_exchange_energy(nGrid,weight,rho,drho,Ex)
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case (4)
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call CC_B88_gga_exchange_energy(nEns,wEns,nCC,aCC,nGrid,weight,rho,drho,&
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Cx_choice,Ex)
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case default
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call print_warning('!!! GGA exchange energy not available !!!')
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@ -1,4 +1,5 @@
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subroutine gga_exchange_potential(DFA,nEns,wEns,nGrid,weight,nBas,AO,dAO,rho,drho,Fx)
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subroutine gga_exchange_potential(DFA,nEns,wEns,nCC,aCC,nGrid,weight,nBas,AO,dAO,&
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rho,drho,Cx_choice,Fx)
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! Select GGA exchange functional for potential calculation
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@ -10,6 +11,8 @@ subroutine gga_exchange_potential(DFA,nEns,wEns,nGrid,weight,nBas,AO,dAO,rho,drh
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integer,intent(in) :: DFA
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integer,intent(in) :: nEns
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double precision,intent(in) :: wEns(nEns)
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integer,intent(in) :: nCC
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double precision,intent(in) :: aCC(nCC,nEns-1)
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integer,intent(in) :: nGrid
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double precision,intent(in) :: weight(nGrid)
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integer,intent(in) :: nBas
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@ -17,6 +20,7 @@ subroutine gga_exchange_potential(DFA,nEns,wEns,nGrid,weight,nBas,AO,dAO,rho,drh
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double precision,intent(in) :: dAO(3,nBas,nGrid)
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double precision,intent(in) :: rho(nGrid)
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double precision,intent(in) :: drho(3,nGrid)
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integer,intent(in) :: Cx_choice
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! Output variables
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@ -38,6 +42,11 @@ subroutine gga_exchange_potential(DFA,nEns,wEns,nGrid,weight,nBas,AO,dAO,rho,drh
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call PBE_gga_exchange_potential(nGrid,weight,nBas,AO,dAO,rho,drho,Fx)
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case (4)
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call CC_B88_gga_exchange_potential(nEns,wEns,nCC,aCC,nGrid,weight,nBas,AO,dAO,rho,drho,&
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Cx_choice,Fx)
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case default
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call print_warning('!!! GGA exchange potential not available !!!')
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@ -150,21 +150,22 @@ subroutine individual_energy(x_rung,x_DFA,c_rung,c_DFA,LDA_centered,nEns,wEns,nC
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do ispin=1,nspin
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call exchange_derivative_discontinuity(x_rung,x_DFA,nEns,wEns,nCC,aCC,nGrid,weight, &
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rhow(:,ispin),drhow(:,:,ispin),Cx_choice,doNcentered,ExDD(ispin,:))
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rhow(:,ispin),drhow(:,:,ispin),Cx_choice,&
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doNcentered,kappa,ExDD(ispin,:))
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end do
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call correlation_derivative_discontinuity(c_rung,c_DFA,nEns,wEns,nGrid,weight,rhow,drhow,EcDD)
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! Scaling derivative discontinuity for N-centered ensembles
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if(doNcentered) then
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! if(doNcentered) then
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do iEns=1,nEns
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ExDD(:,iEns) = (1d0 - kappa(iEns))*ExDD(:,iEns)
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EcDD(:,iEns) = (1d0 - kappa(iEns))*EcDD(:,iEns)
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end do
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! do iEns=1,nEns
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! ExDD(:,iEns) = (1d0 - kappa(iEns))*ExDD(:,iEns)
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! EcDD(:,iEns) = (1d0 - kappa(iEns))*EcDD(:,iEns)
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! end do
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end if
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! end if
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!------------------------------------------------------------------------
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! Total energy
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@ -188,6 +189,8 @@ subroutine individual_energy(x_rung,x_DFA,c_rung,c_DFA,LDA_centered,nEns,wEns,nC
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end if
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print*,'LZshift=',sum(LZH(:)) + sum(LZx(:)) + sum(LZc(:))
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! do iEns=1,nEns
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! E(iEns) = sum(ET(:,iEns)) + sum(EV(:,iEns)) &
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! + sum(EH(:,iEns)) + sum(Ex(:,iEns)) + sum(Ec(:,iEns)) &
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@ -1,5 +1,5 @@
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subroutine lda_exchange_derivative_discontinuity(DFA,nEns,wEns,nCC,aCC,nGrid,weight,rhow,&
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Cx_choice,doNcentered,ExDD)
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Cx_choice,doNcentered,kappa,ExDD)
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! Compute the exchange LDA part of the derivative discontinuity
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@ -19,6 +19,7 @@ subroutine lda_exchange_derivative_discontinuity(DFA,nEns,wEns,nCC,aCC,nGrid,wei
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double precision,intent(in) :: rhow(nGrid)
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integer,intent(in) :: Cx_choice
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logical,intent(in) :: doNcentered
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double precision,intent(in) :: kappa(nEns)
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! Local variables
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@ -38,7 +39,7 @@ subroutine lda_exchange_derivative_discontinuity(DFA,nEns,wEns,nCC,aCC,nGrid,wei
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case (2)
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call CC_lda_exchange_derivative_discontinuity(nEns,wEns,nCC,aCC,nGrid,weight,rhow,&
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Cx_choice,doNcentered,ExDD)
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Cx_choice,doNcentered,kappa,ExDD)
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case default
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@ -118,6 +118,10 @@ subroutine read_options_dft(nBas,method,x_rung,x_DFA,c_rung,c_DFA,SGn,nEns,wEns,
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x_DFA = 3
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case ('CC-B88')
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x_DFA = 4
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case default
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call print_warning('!!! GGA exchange functional not available !!!')
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