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CC functional
This commit is contained in:
Clotilde Marut
parent
83a4e2f68b
commit
73f1ffaad3
48
input/dft
48
input/dft
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@ -4,38 +4,40 @@
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# Hartree = 0: H
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# LDA = 1: S51,CC-S51
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# GGA = 2: B88,G96,PBE
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# MGGA = 3:
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# Hybrid = 4: HF,B3LYP,PBE
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1 S51
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# MGGA = 3:
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# Hybrid = 4 HF,B3LYP,PBE
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1 S51
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# correlation rung:
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# Hartree = 0: H
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# LDA = 1: PW92,VWN3,VWN5,eVWN5
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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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1 VWN5
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# Hybrid = 4: HF,B3LYP,PBE
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0 H
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# quadrature grid SG-n
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0
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1
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# Number of states in ensemble (nEns)
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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
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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
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4
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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 0 0 0 0 0 0 0 0 0 0 0 0 0 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
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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
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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
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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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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
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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
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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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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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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0.95 0.00 0.00
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# N-centered?
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F
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1 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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3
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0.0 0.0 0.0
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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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# choice of UCC exchange coefficient : 1 for Cx1, 2 for Cx2, 3 for Cx1*Cx2
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2
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1
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@ -26,8 +26,8 @@ subroutine UCC_lda_exchange_derivative_discontinuity(nEns,wEns,nCC,aCC,nGrid,wei
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double precision,allocatable :: dExdw(:)
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double precision,external :: Kronecker_delta
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double precision :: a1,b1,c1,w1
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double precision :: a2,b2,c2,w2
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double precision :: a1,b1,c1,d1,w1
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double precision :: a2,b2,c2,d2,w2
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double precision :: dCxdw1,dCxdw2
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! Output variables
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@ -44,41 +44,43 @@ subroutine UCC_lda_exchange_derivative_discontinuity(nEns,wEns,nCC,aCC,nGrid,wei
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allocate(dExdw(nEns))
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! Parameters for first state
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a1 = aCC(1,1)
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b1 = aCC(2,1)
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c1 = aCC(3,1)
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! Parameters for second state
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a2 = aCC(1,2)
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b2 = aCC(2,2)
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c2 = aCC(3,2)
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w1 = wEns(2)
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w2 = wEns(3)
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! Defining enhancements factor for weight-dependent functionals
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if (doNcentered) then
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! Parameters for first state
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a1 = aCC(1,1)
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b1 = aCC(2,1)
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c1 = aCC(3,1)
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d1 = aCC(4,1)
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! Parameters for second state
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a2 = aCC(1,2)
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b2 = aCC(2,2)
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c2 = aCC(3,2)
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d2 = aCC(4,2)
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w1 = wEns(2)
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w2 = wEns(3)
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select case (Cx_choice)
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case(1)
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dCxdw1 = 2.d0*a1*(w1-1.d0)+(2.d0+3.d0*(w1-2.d0)*w1)*b1+2.d0*(w1-1.d0)*(1.d0+2.d0*(w1-2.d0)*w1)*c1
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dCxdw1 = a1 + 2.d0*b1*w1 + 3.d0*c1*w1**2 + 4.d0*d1*w1**3
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dCxdw2 = 0.d0
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case(2)
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dCxdw1 = 0.d0
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dCxdw2 = 2.d0*a2*(w2-1.d0)+(2.d0+3.d0*(w2-2.d0)*w2)*b2+2.d0*(w2-1.d0)*(1.d0+2.d0*(w2-2.d0)*w2)*c2
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dCxdw2 = a2 + 2.d0*b2*w2 + 3.d0*c2*w2**2 + 4.d0*d2*w2**3
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case(3)
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dCxdw1 = (2.d0*a1*(w1-1.d0)+(2.d0+3.d0*(w1-2.d0)*w1)*b1+2.d0*(w1-1.d0)*(1.d0+2.d0*(w1-2.d0)*w1)*c1) &
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* (1d0 - w2*(2d0 - w2)*(a2 + b2*(w2 - 1d0) + c2*(w2 - 1d0)**2))
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dCxdw1 = (a1 + 2.d0*b1*w1 + 3.d0*c1*w1**2 + 4.d0*d1*w1**3) &
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* (1d0 + a2*w2 + b2*w2**2 + c2*w2**3 + d2*w2**4)
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dCxdw2 = (1d0 - w1*(2d0 - w1)*(a1 + b1*(w1 - 1.d0) + c1*(w1 - 1.d0)**2)) &
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* (2.d0*a2*(w2-1.d0)+(2.d0+3.d0*(w2-2.d0)*w2)*b2+2.d0*(w2-1.d0)*(1.d0+2.d0*(w2-2.d0)*w2)*c2)
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dCxdw2 = (1d0 + a1*w1 + b1*w1**2 + c1*w1**3 + d1*w1**4) &
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* (a2 + 2.d0*b2*w2 + 3.d0*c2*w2**2 + 4.d0*d2*w2**3)
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case default
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dCxdw1 = 0d0
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@ -88,6 +90,21 @@ subroutine UCC_lda_exchange_derivative_discontinuity(nEns,wEns,nCC,aCC,nGrid,wei
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else
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! Parameters for first state
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a1 = aCC(1,1)
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b1 = aCC(2,1)
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c1 = aCC(3,1)
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! Parameters for second state
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a2 = aCC(1,2)
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b2 = aCC(2,2)
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c2 = aCC(3,2)
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w1 = wEns(2)
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w2 = wEns(3)
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select case (Cx_choice)
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case(1)
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@ -22,43 +22,60 @@ subroutine UCC_lda_exchange_energy(nEns,wEns,nCC,aCC,nGrid,weight,rho,Cx_choice,
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integer :: iG
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double precision :: r
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double precision :: a1,b1,c1,w1
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double precision :: a2,b2,c2,w2
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double precision :: a1,b1,c1,d1,w1
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double precision :: a2,b2,c2,d2,w2
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double precision :: Fx1,Fx2,Cx
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! Output variables
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double precision :: Ex
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! Parameters for first state
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a1 = aCC(1,1)
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b1 = aCC(2,1)
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c1 = aCC(3,1)
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! Parameters for second state
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a2 = aCC(1,2)
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b2 = aCC(2,2)
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c2 = aCC(3,2)
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! Defining enhancements factor for weight-dependent functionals
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if(doNcentered) then
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! Parameters for first state
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a1 = aCC(1,1)
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b1 = aCC(2,1)
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c1 = aCC(3,1)
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d1 = aCC(4,1)
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! Parameters for second state
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a2 = aCC(1,2)
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b2 = aCC(2,2)
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c2 = aCC(3,2)
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d2 = aCC(4,2)
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w1 = wEns(2)
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Fx1 = 1d0 - w1*(2d0 - w1)*(a1 + b1*(w1 - 1d0) + c1*(w1 - 1d0)**2)
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Fx1 = 1d0 + a1*w1 + b1*w1**2 + c1*w1**3 + d1*w1**4
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w2 = wEns(3)
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Fx2 = 1d0 - w2*(2d0 - w2)*(a2 + b2*(w2 - 1d0) + c2*(w2 - 1d0)**2)
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Fx2 = 1d0 + a2*w2 + b2*w2**2 + c2*w2**3 + d2*w2**4
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else
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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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! Parameters for first state
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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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a1 = aCC(1,1)
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b1 = aCC(2,1)
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c1 = aCC(3,1)
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! Parameters for second state
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a2 = aCC(1,2)
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b2 = aCC(2,2)
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c2 = aCC(3,2)
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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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@ -26,8 +26,8 @@ subroutine UCC_lda_exchange_individual_energy(nEns,wEns,nCC,aCC,nGrid,weight,rho
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double precision :: e_p,dedr
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double precision :: Exrr,ExrI,ExrrI
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double precision :: a1,b1,c1,w1
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double precision :: a2,b2,c2,w2
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double precision :: a1,b1,c1,d1,w1
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double precision :: a2,b2,c2,d2,w2
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double precision :: Fx1,Fx2,Cx
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! Output variables
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@ -39,30 +39,45 @@ subroutine UCC_lda_exchange_individual_energy(nEns,wEns,nCC,aCC,nGrid,weight,rho
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double precision,external :: electron_number
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! Parameters for first state
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a1 = aCC(1,1)
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b1 = aCC(2,1)
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c1 = aCC(3,1)
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! Parameters for second state
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a2 = aCC(1,2)
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b2 = aCC(2,2)
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c2 = aCC(3,2)
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! Defining enhancements factor for weight-dependent functionals
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if(doNcentered) then
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w1 = wEns(2)
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Fx1 = 1d0 - w1*(2d0 - w1)*(a1 + b1*(w1 - 1d0) + c1*(w1 - 1d0)**2)
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! Parameters for first state
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w2 = wEns(3)
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Fx2 = 1d0 - w2*(2d0 - w2)*(a2 + b2*(w2 - 1d0) + c2*(w2 - 1d0)**2)
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a1 = aCC(1,1)
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b1 = aCC(2,1)
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c1 = aCC(3,1)
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d1 = aCC(4,1)
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! Parameters for second state
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a2 = aCC(1,2)
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b2 = aCC(2,2)
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c2 = aCC(3,2)
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d2 = aCC(4,2)
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w1 = wEns(2)
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Fx1 = 1d0 + a1*w1 + b1*w1**2 + c1*w1**3 + d1*w1**4
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w2 = wEns(3)
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Fx2 = 1d0 + a2*w2 + b2*w2**2 + c2*w2**3 + d2*w2**4
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else
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! Parameters for first state
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a1 = aCC(1,1)
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b1 = aCC(2,1)
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c1 = aCC(3,1)
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! Parameters for second state
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a2 = aCC(1,2)
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b2 = aCC(2,2)
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c2 = aCC(3,2)
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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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@ -24,44 +24,57 @@ subroutine UCC_lda_exchange_potential(nEns,wEns,nCC,aCC,nGrid,weight,nBas,AO,rho
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integer :: mu,nu,iG
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double precision :: r,vAO
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double precision :: a1,b1,c1,w1
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double precision :: a2,b2,c2,w2
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double precision :: a1,b1,c1,d1,w1
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double precision :: a2,b2,c2,d2,w2
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double precision :: Fx1,Fx2,Cx
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! Output variables
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double precision,intent(out) :: Fx(nBas,nBas)
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! Parameters for first state
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a1 = aCC(1,1)
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b1 = aCC(2,1)
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c1 = aCC(3,1)
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! Parameters for second state
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a2 = aCC(1,2)
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b2 = aCC(2,2)
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c2 = aCC(3,2)
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! Defining enhancements factor for weight-dependent functionals
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if(doNcentered) then
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if(doNcentered) then
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! Parameters for first state
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a1 = aCC(1,1)
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b1 = aCC(2,1)
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c1 = aCC(3,1)
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d1 = aCC(4,1)
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! Parameters for second state
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a2 = aCC(1,2)
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b2 = aCC(2,2)
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c2 = aCC(3,2)
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d2 = aCC(4,2)
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w1 = wEns(2)
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Fx1 = 1d0 - w1*(2d0 - w1)*(a1 + b1*(w1 - 1d0) + c1*(w1 - 1d0)**2)
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Fx1 = 1d0 + a1*w1 + b1*w1**2 + c1*w1**3 + d1*w1**4
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w2 = wEns(3)
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Fx2 = 1d0 - w2*(2d0 - w2)*(a2 + b2*(w2 - 1d0) + c2*(w2 - 1d0)**2)
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Fx2 = 1d0 + a2*w2 + b2*w2**2 + c2*w2**3 + d2*w2**4
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else
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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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! Parameters for first state
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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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a1 = aCC(1,1)
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b1 = aCC(2,1)
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c1 = aCC(3,1)
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! Parameters for second state
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a2 = aCC(1,2)
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b2 = aCC(2,2)
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c2 = aCC(3,2)
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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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Fx2 = 1d0 - w2*(1d0 - w2)*(a2 + b2*(w2 - 0.5d0) + c2*(w2 - 0.5d0)**2)
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endif
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||||
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select case (Cx_choice)
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|
|
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|||
|
|
@ -149,39 +149,39 @@ 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)') ' IP AND EA FROM AUXILIARY ENERGIES '
|
||||
! write(*,'(A60)') '-------------------------------------------------'
|
||||
|
||||
do iEns=2,nEns
|
||||
write(*,'(A40,I2,A1,F16.10,A3)') ' Energy difference 1 -> ',iEns,':',Omaux(iEns)+OmxcDD(iEns),' au'
|
||||
write(*,*)
|
||||
write(*,'(A44, F16.10,A3)') ' auxiliary energy contribution : ',Omaux(iEns), ' au'
|
||||
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'
|
||||
write(*,*)
|
||||
! do iEns=2,nEns
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||||
! write(*,'(A40,I2,A1,F16.10,A3)') ' Energy difference 1 -> ',iEns,':',Omaux(iEns)+OmxcDD(iEns),' au'
|
||||
! write(*,*)
|
||||
! write(*,'(A44, F16.10,A3)') ' auxiliary energy contribution : ',Omaux(iEns), ' au'
|
||||
! write(*,'(A44, F16.10,A3)') ' x ensemble derivative : ',OmxDD(iEns), ' au'
|
||||
! write(*,'(A44, F16.10,A3)') ' c ensemble derivative : ',OmcDD(iEns), ' au'
|
||||
! write(*,'(A44, F16.10,A3)') ' xc ensemble derivative : ',OmxcDD(iEns),' au'
|
||||
! write(*,*)
|
||||
|
||||
write(*,'(A60)') '-------------------------------------------------'
|
||||
write(*,*)
|
||||
! write(*,'(A60)') '-------------------------------------------------'
|
||||
! write(*,*)
|
||||
|
||||
write(*,'(A40,I2,A1,F16.10,A3)') ' Energy difference 1 -> ',iEns,':',(Omaux(iEns)+OmxcDD(iEns))*HaToeV,' eV'
|
||||
write(*,*)
|
||||
write(*,'(A44, F16.10,A3)') ' auxiliary energy contribution : ',Omaux(iEns)*HaToeV, ' eV'
|
||||
write(*,'(A44, F16.10,A3)') ' x ensemble derivative : ',OmxDD(iEns)*HaToeV, ' eV'
|
||||
write(*,'(A44, F16.10,A3)') ' c ensemble derivative : ',OmcDD(iEns)*HaToeV, ' eV'
|
||||
write(*,'(A44, F16.10,A3)') ' xc ensemble derivative : ',OmxcDD(iEns)*HaToeV,' eV'
|
||||
write(*,*)
|
||||
end do
|
||||
! write(*,'(A40,I2,A1,F16.10,A3)') ' Energy difference 1 -> ',iEns,':',(Omaux(iEns)+OmxcDD(iEns))*HaToeV,' eV'
|
||||
! write(*,*)
|
||||
! write(*,'(A44, F16.10,A3)') ' auxiliary energy contribution : ',Omaux(iEns)*HaToeV, ' eV'
|
||||
! write(*,'(A44, F16.10,A3)') ' x ensemble derivative : ',OmxDD(iEns)*HaToeV, ' eV'
|
||||
! write(*,'(A44, F16.10,A3)') ' c ensemble derivative : ',OmcDD(iEns)*HaToeV, ' eV'
|
||||
! write(*,'(A44, F16.10,A3)') ' xc ensemble derivative : ',OmxcDD(iEns)*HaToeV,' eV'
|
||||
! write(*,*)
|
||||
! end do
|
||||
|
||||
write(*,'(A60)') '-------------------------------------------------'
|
||||
write(*,*)
|
||||
! write(*,'(A60)') '-------------------------------------------------'
|
||||
! write(*,*)
|
||||
|
||||
write(*,'(A60)') '-------------------------------------------------'
|
||||
write(*,'(A60)') '-------------------------------------------------'
|
||||
write(*,'(A60)') ' IP and EA FROM INDIVIDUAL ENERGIES '
|
||||
write(*,'(A60)') '-------------------------------------------------'
|
||||
do iEns=1,nEns
|
||||
write(*,'(A40,I2,A2,F16.10,A3)') ' Individual energy state ',iEns,': ',E(iEns) + ENuc,' au'
|
||||
! write(*,'(A40,I2,A2,F16.10,A3)') ' Individual energy state ',iEns,': ',E(iEns) + ENuc,' au'
|
||||
end do
|
||||
write(*,'(A60)') '-------------------------------------------------'
|
||||
|
||||
|
|
@ -208,7 +208,7 @@ subroutine print_unrestricted_individual_energy(nEns,ENuc,Ew,ET,EV,EJ,Ex,Ec,Exc,
|
|||
write(*,'(A44, F16.10,A3)') ' x ensemble derivative : ',OmxDD(iEns)*HaToeV, ' eV'
|
||||
write(*,'(A44, F16.10,A3)') ' c ensemble derivative : ',OmcDD(iEns)*HaToeV, ' eV'
|
||||
write(*,'(A44, F16.10,A3)') ' xc ensemble derivative : ',OmxcDD(iEns)*HaToeV,' eV'
|
||||
write(*,*)
|
||||
write(*,*)
|
||||
end do
|
||||
write(*,'(A60)') '-------------------------------------------------'
|
||||
write(*,*)
|
||||
|
|
|
|||
Loading…
Reference in New Issue
Block a user