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commit for clotilde weight-dependent functionals
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input/dft
54
input/dft
@ -4,38 +4,38 @@
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# Hartree = 0: H
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# Hartree = 0: H
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# LDA = 1: S51,CC-S51
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# LDA = 1: S51,CC-S51
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# GGA = 2: B88,G96,PBE
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# GGA = 2: B88,G96,PBE
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# MGGA = 3:
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# MGGA = 3:
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# Hybrid = 4: HF,B3LYP,PBE
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# Hybrid = 4 HF,B3LYP,PBE
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4 HF
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1 CC-S51
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# correlation rung:
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# correlation rung:
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# Hartree = 0: H
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# Hartree = 0: H
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# LDA = 1: PW92,VWN3,VWN5,eVWN5
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# LDA = 1: PW92,VWN3,VWN5,eVWN5
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# GGA = 2: LYP,PBE
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# GGA = 2: LYP,PBE
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# MGGA = 3:
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# MGGA = 3:
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# Hybrid = 4: HF,B3LYP,PBE
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# Hybrid = 4: HF,B3LYP,PBE
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4 HF
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1 VWN5
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# quadrature grid SG-n
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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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# Number of states in ensemble (nEns)
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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
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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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0 0 0 0 0 0 0 0 0 0 0 0 0 0 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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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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# Ensemble weights: wEns(1),...,wEns(nEns-1)
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0.00 0.00 1.00
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# N-centered?
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F
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# Parameters for CC weight-dependent exchange functional
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0.0 0.0 0.0
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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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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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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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0.0 0.0 0.0
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# Ncentered ?
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T
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# Parameters for CC weight-dependent exchange functional
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-0.766201 -0.155585 0.00130104
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0.00 0.00 0.00 0.00
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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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@ -60,28 +60,59 @@ subroutine UCC_lda_exchange_derivative_discontinuity(nEns,wEns,aCC_w1,aCC_w2,nGr
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w1 = wEns(2)
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w1 = wEns(2)
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w2 = wEns(3)
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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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if (doNcentered) then
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dCxdw1 = (0.5d0*b1 + (2d0*a1 + 0.5d0*c1)*(w1 - 0.5d0) - (1d0 - w1)*w1*(3d0*b1 + 4d0*c1*(w1 - 0.5d0)))
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dCxdw2 = 0.d0
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select case (Cx_choice)
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case(2)
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case(1)
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dCxdw1 = 0.d0
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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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dCxdw2 =(0.5d0*b2 + (2d0*a2 + 0.5d0*c2)*(w2 - 0.5d0) - (1d0 - w2)*w2*(3d0*b2 + 4d0*c2*(w2 - 0.5d0)))
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dCxdw2 = 0.d0
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case(3)
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case(2)
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dCxdw1 = (0.5d0*b1 + (2d0*a1 + 0.5d0*c1)*(w1 - 0.5d0) - (1d0 - w1)*w1*(3d0*b1 + 4d0*c1*(w1 - 0.5d0))) &
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dCxdw1 = 0.d0
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* (1d0 - w2*(1d0 - w2)*(a2 + b2*(w2 - 0.5d0) + c2*(w2 - 0.5d0)**2))
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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 = (1d0 - w1*(1d0 - w1)*(a1 + b1*(w1 - 0.5d0) + c1*(w1 - 0.5d0)**2)) &
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case(3)
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* (0.5d0*b2 + (2d0*a2 + 0.5d0*c2)*(w2 - 0.5d0) - (1d0 - w2)*w2*(3d0*b2 + 4d0*c2*(w2 - 0.5d0)))
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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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case default
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dCxdw2 = (1d0 - w1*(2d0 - w1)*(a1 + b1*(w1 - 1.d0) + c1*(w1 - 1.d0)**2)) &
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dCxdw1 = 0d0
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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 = 0d0
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case default
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dCxdw1 = 0d0
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dCxdw2 = 0d0
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end select
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else
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select case (Cx_choice)
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case(1)
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dCxdw1 = (0.5d0*b1 + (2d0*a1 + 0.5d0*c1)*(w1 - 0.5d0) - (1d0 - w1)*w1*(3d0*b1 + 4d0*c1*(w1 - 0.5d0)))
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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 =(0.5d0*b2 + (2d0*a2 + 0.5d0*c2)*(w2 - 0.5d0) - (1d0 - w2)*w2*(3d0*b2 + 4d0*c2*(w2 - 0.5d0)))
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case(3)
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dCxdw1 = (0.5d0*b1 + (2d0*a1 + 0.5d0*c1)*(w1 - 0.5d0) - (1d0 - w1)*w1*(3d0*b1 + 4d0*c1*(w1 - 0.5d0))) &
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* (1d0 - w2*(1d0 - w2)*(a2 + b2*(w2 - 0.5d0) + c2*(w2 - 0.5d0)**2))
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dCxdw2 = (1d0 - w1*(1d0 - w1)*(a1 + b1*(w1 - 0.5d0) + c1*(w1 - 0.5d0)**2)) &
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* (0.5d0*b2 + (2d0*a2 + 0.5d0*c2)*(w2 - 0.5d0) - (1d0 - w2)*w2*(3d0*b2 + 4d0*c2*(w2 - 0.5d0)))
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case default
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dCxdw1 = 0d0
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dCxdw2 = 0d0
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end select
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end if
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end select
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dCxdw1 = CxLSDA*dCxdw1
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dCxdw1 = CxLSDA*dCxdw1
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dCxdw2 = CxLSDA*dCxdw2
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dCxdw2 = CxLSDA*dCxdw2
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@ -1,4 +1,4 @@
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subroutine UCC_lda_exchange_energy(nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,rho,Ex,Cx_choice)
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subroutine UCC_lda_exchange_energy(nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,rho,Cx_choice,doNcentered,Ex)
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! Compute the unrestricted version of the curvature-corrected exchange functional
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! Compute the unrestricted version of the curvature-corrected exchange functional
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@ -15,6 +15,7 @@ subroutine UCC_lda_exchange_energy(nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,rho,Ex,C
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double precision,intent(in) :: weight(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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double precision,intent(in) :: rho(nGrid)
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integer,intent(in) :: Cx_choice
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integer,intent(in) :: Cx_choice
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logical,intent(in) :: doNcentered
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! Local variables
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! Local variables
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@ -68,11 +69,24 @@ subroutine UCC_lda_exchange_energy(nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,rho,Ex,C
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! Fx1 for states N and N-1
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! Fx1 for states N and N-1
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! Fx2 for states N and N+1
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! Fx2 for states N and N+1
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w1 = wEns(2)
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if(doNcentered) then
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Fx1 = 1d0 - w1*(1d0 - w1)*(a1 + b1*(w1 - 0.5d0) + c1*(w1 - 0.5d0)**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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w2 = wEns(3)
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Fx2 = 1d0 - w2*(2d0 - w2)*(a2 + b2*(w2 - 1d0) + c2*(w2 - 1d0)**2)
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w2 = wEns(3)
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else
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Fx2 = 1d0 - w2*(1d0 - w2)*(a2 + b2*(w2 - 0.5d0) + c2*(w2 - 0.5d0)**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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select case (Cx_choice)
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select case (Cx_choice)
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@ -17,13 +17,14 @@ subroutine UCC_lda_exchange_individual_energy(nEns,wEns,aCC_w1,aCC_w2,nGrid,weig
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double precision,intent(in) :: rho(nGrid)
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double precision,intent(in) :: rho(nGrid)
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integer,intent(in) :: Cx_choice
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integer,intent(in) :: Cx_choice
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logical,intent(in) :: doNcentered
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logical,intent(in) :: doNcentered
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double precision,intent(in) :: kappa(nEns)
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double precision,intent(in) :: kappa
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! Local variables
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! Local variables
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integer :: iG
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integer :: iG
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double precision :: r,rI
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double precision :: r,rI
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double precision :: e_p,dedr
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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 :: a1,b1,c1,w1
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double precision :: a2,b2,c2,w2
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double precision :: a2,b2,c2,w2
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@ -50,11 +51,24 @@ subroutine UCC_lda_exchange_individual_energy(nEns,wEns,aCC_w1,aCC_w2,nGrid,weig
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b2 = aCC_w2(2)
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b2 = aCC_w2(2)
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c2 = aCC_w2(3)
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c2 = aCC_w2(3)
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w1 = wEns(2)
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if(doNcentered) then
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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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w1 = wEns(2)
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Fx2 = 1d0 - w2*(1d0 - w2)*(a2 + b2*(w2 - 0.5d0) + c2*(w2 - 0.5d0)**2)
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Fx1 = 1d0 - w1*(2d0 - w1)*(a1 + b1*(w1 - 1d0) + c1*(w1 - 1d0)**2)
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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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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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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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select case (Cx_choice)
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select case (Cx_choice)
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@ -75,6 +89,11 @@ subroutine UCC_lda_exchange_individual_energy(nEns,wEns,aCC_w1,aCC_w2,nGrid,weig
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! Compute LDA exchange matrix in the AO basis
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! Compute LDA exchange matrix in the AO basis
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Ex = 0d0
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Ex = 0d0
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Exrr = 0d0
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ExrI = 0d0
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ExrrI = 0d0
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do iG=1,nGrid
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do iG=1,nGrid
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r = max(0d0,rhow(iG))
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r = max(0d0,rhow(iG))
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@ -85,11 +104,12 @@ subroutine UCC_lda_exchange_individual_energy(nEns,wEns,aCC_w1,aCC_w2,nGrid,weig
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e_p = Cx*r**(1d0/3d0)
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e_p = Cx*r**(1d0/3d0)
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dedr = 1d0/3d0*Cx*r**(-2d0/3d0)
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dedr = 1d0/3d0*Cx*r**(-2d0/3d0)
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Ex = Ex - weight(iG)*dedr*r*r
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Exrr = Exrr - weight(iG)*dedr*r*r
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if(rI > threshold) then
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if(rI > threshold) then
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Ex = Ex + weight(iG)*(e_p*rI + dedr*r*rI)
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ExrI = ExrI + weight(iG)*e_p*rI
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ExrrI = ExrrI + weight(iG)*dedr*r*rI
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endif
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endif
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@ -97,4 +117,16 @@ subroutine UCC_lda_exchange_individual_energy(nEns,wEns,aCC_w1,aCC_w2,nGrid,weig
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enddo
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enddo
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! De-scaling for N-centered ensemble
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if(doNcentered) then
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Exrr = kappa*Exrr
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ExrI = kappa*ExrI
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endif
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Ex = Exrr + ExrI + ExrrI
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end subroutine UCC_lda_exchange_individual_energy
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end subroutine UCC_lda_exchange_individual_energy
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@ -1,4 +1,4 @@
|
|||||||
subroutine UCC_lda_exchange_potential(nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,nBas,AO,rho,Fx,Cx_choice)
|
subroutine UCC_lda_exchange_potential(nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,nBas,AO,rho,Fx,Cx_choice,doNcentered)
|
||||||
|
|
||||||
! Compute the unrestricted version of the curvature-corrected exchange potential
|
! Compute the unrestricted version of the curvature-corrected exchange potential
|
||||||
|
|
||||||
@ -17,6 +17,7 @@ subroutine UCC_lda_exchange_potential(nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,nBas,
|
|||||||
double precision,intent(in) :: AO(nBas,nGrid)
|
double precision,intent(in) :: AO(nBas,nGrid)
|
||||||
double precision,intent(in) :: rho(nGrid)
|
double precision,intent(in) :: rho(nGrid)
|
||||||
integer,intent(in) :: Cx_choice
|
integer,intent(in) :: Cx_choice
|
||||||
|
logical,intent(in) :: doNcentered
|
||||||
|
|
||||||
! Local variables
|
! Local variables
|
||||||
|
|
||||||
@ -70,11 +71,23 @@ subroutine UCC_lda_exchange_potential(nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,nBas,
|
|||||||
! Fx1 for states N and N-1
|
! Fx1 for states N and N-1
|
||||||
! Fx2 for states N and N+1
|
! Fx2 for states N and N+1
|
||||||
|
|
||||||
w1 = wEns(2)
|
if(doNcentered) then
|
||||||
Fx1 = 1d0 - w1*(1d0 - w1)*(a1 + b1*(w1 - 0.5d0) + c1*(w1 - 0.5d0)**2)
|
|
||||||
|
|
||||||
w2 = wEns(3)
|
w1 = wEns(2)
|
||||||
Fx2 = 1d0 - w2*(1d0 - w2)*(a2 + b2*(w2 - 0.5d0) + c2*(w2 - 0.5d0)**2)
|
Fx1 = 1d0 - w1*(2d0 - w1)*(a1 + b1*(w1 - 1d0) + c1*(w1 - 1d0)**2)
|
||||||
|
|
||||||
|
w2 = wEns(3)
|
||||||
|
Fx2 = 1d0 - w2*(2d0 - w2)*(a2 + b2*(w2 - 1d0) + c2*(w2 - 1d0)**2)
|
||||||
|
|
||||||
|
else
|
||||||
|
|
||||||
|
w1 = wEns(2)
|
||||||
|
Fx1 = 1d0 - w1*(1d0 - w1)*(a1 + b1*(w1 - 0.5d0) + c1*(w1 - 0.5d0)**2)
|
||||||
|
|
||||||
|
w2 = wEns(3)
|
||||||
|
Fx2 = 1d0 - w2*(1d0 - w2)*(a2 + b2*(w2 - 0.5d0) + c2*(w2 - 0.5d0)**2)
|
||||||
|
|
||||||
|
endif
|
||||||
|
|
||||||
select case (Cx_choice)
|
select case (Cx_choice)
|
||||||
|
|
||||||
|
@ -261,7 +261,7 @@ subroutine eDFT_UKS(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,aCC_w1,aCC_w2,nGrid,weig
|
|||||||
do ispin=1,nspin
|
do ispin=1,nspin
|
||||||
call unrestricted_exchange_potential(x_rung,x_DFA,LDA_centered,nEns,wEns(:),aCC_w1,aCC_w2,nGrid,weight(:),nBas, &
|
call unrestricted_exchange_potential(x_rung,x_DFA,LDA_centered,nEns,wEns(:),aCC_w1,aCC_w2,nGrid,weight(:),nBas, &
|
||||||
Pw(:,:,ispin),ERI(:,:,:,:),AO(:,:),dAO(:,:,:),rhow(:,ispin),drhow(:,:,ispin), &
|
Pw(:,:,ispin),ERI(:,:,:,:),AO(:,:),dAO(:,:,:),rhow(:,ispin),drhow(:,:,ispin), &
|
||||||
Fx(:,:,ispin),FxHF(:,:,ispin),Cx_choice)
|
Fx(:,:,ispin),FxHF(:,:,ispin),Cx_choice,doNcentered)
|
||||||
end do
|
end do
|
||||||
|
|
||||||
! Compute correlation potential
|
! Compute correlation potential
|
||||||
@ -339,7 +339,8 @@ subroutine eDFT_UKS(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,aCC_w1,aCC_w2,nGrid,weig
|
|||||||
|
|
||||||
do ispin=1,nspin
|
do ispin=1,nspin
|
||||||
call unrestricted_exchange_energy(x_rung,x_DFA,LDA_centered,nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,nBas, &
|
call unrestricted_exchange_energy(x_rung,x_DFA,LDA_centered,nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,nBas, &
|
||||||
Pw(:,:,ispin),FxHF(:,:,ispin),rhow(:,ispin),drhow(:,:,ispin),Ex(ispin),Cx_choice)
|
Pw(:,:,ispin),FxHF(:,:,ispin),rhow(:,ispin),drhow(:,:,ispin),Ex(ispin)&
|
||||||
|
,Cx_choice,doNcentered)
|
||||||
end do
|
end do
|
||||||
|
|
||||||
! Correlation energy
|
! Correlation energy
|
||||||
|
@ -149,134 +149,134 @@ subroutine print_unrestricted_individual_energy(nEns,ENuc,Ew,ET,EV,EJ,Ex,Ec,Exc,
|
|||||||
! Total Energy and IP and EA
|
! Total Energy and IP and EA
|
||||||
!------------------------------------------------------------------------
|
!------------------------------------------------------------------------
|
||||||
|
|
||||||
! write(*,'(A60)') '-------------------------------------------------'
|
write(*,'(A60)') '-------------------------------------------------'
|
||||||
! write(*,'(A60)') ' IP AND EA FROM AUXILIARY ENERGIES '
|
write(*,'(A60)') ' IP AND EA FROM AUXILIARY ENERGIES '
|
||||||
! write(*,'(A60)') '-------------------------------------------------'
|
write(*,'(A60)') '-------------------------------------------------'
|
||||||
|
|
||||||
! write(*,'(A43,F16.10,A4)') ' Ionization Potential 1 -> 2:',Omaux(2)+OmxcDD(2),' au'
|
write(*,'(A43,F16.10,A4)') ' Ionization Potential 1 -> 2:',Omaux(2)+OmxcDD(2),' au'
|
||||||
! write(*,*)
|
write(*,*)
|
||||||
! write(*,'(A44, F16.10,A3)') ' auxiliary energy contribution : ',Omaux(2), ' au'
|
write(*,'(A44, F16.10,A3)') ' auxiliary energy contribution : ',Omaux(2), ' au'
|
||||||
! write(*,'(A44, F16.10,A3)') ' x ensemble derivative : ',OmxDD(2), ' au'
|
write(*,'(A44, F16.10,A3)') ' x ensemble derivative : ',OmxDD(2), ' au'
|
||||||
! write(*,'(A44, F16.10,A3)') ' c ensemble derivative : ',OmcDD(2), ' au'
|
write(*,'(A44, F16.10,A3)') ' c ensemble derivative : ',OmcDD(2), ' au'
|
||||||
! write(*,'(A44, F16.10,A3)') ' xc ensemble derivative : ',OmxcDD(2),' au'
|
write(*,'(A44, F16.10,A3)') ' xc ensemble derivative : ',OmxcDD(2),' au'
|
||||||
! write(*,*)
|
write(*,*)
|
||||||
! write(*,'(A43,F16.10,A4)') ' Electronic Affinity 1 -> 3:',-(Omaux(3)+OmxcDD(3)),' au'
|
write(*,'(A43,F16.10,A4)') ' Electronic Affinity 1 -> 3:',-(Omaux(3)+OmxcDD(3)),' au'
|
||||||
! write(*,*)
|
write(*,*)
|
||||||
! write(*,'(A44, F16.10,A3)') ' auxiliary energy contribution : ',-Omaux(3), ' au'
|
write(*,'(A44, F16.10,A3)') ' auxiliary energy contribution : ',-Omaux(3), ' au'
|
||||||
! write(*,'(A44, F16.10,A3)') ' x ensemble derivative : ',-OmxDD(3), ' au'
|
write(*,'(A44, F16.10,A3)') ' x ensemble derivative : ',-OmxDD(3), ' au'
|
||||||
! write(*,'(A44, F16.10,A3)') ' c ensemble derivative : ',-OmcDD(3), ' au'
|
write(*,'(A44, F16.10,A3)') ' c ensemble derivative : ',-OmcDD(3), ' au'
|
||||||
! write(*,'(A44, F16.10,A3)') ' xc ensemble derivative : ',-OmxcDD(3),' au'
|
write(*,'(A44, F16.10,A3)') ' xc ensemble derivative : ',-OmxcDD(3),' au'
|
||||||
! write(*,*)
|
write(*,*)
|
||||||
! write(*,'(A43,F16.10,A4)') ' Fundamental Gap :',Omaux(2)+OmxcDD(2)+(Omaux(3)+OmxcDD(3)),' au'
|
write(*,'(A43,F16.10,A4)') ' Fundamental Gap :',Omaux(2)+OmxcDD(2)+(Omaux(3)+OmxcDD(3)),' au'
|
||||||
! write(*,*)
|
write(*,*)
|
||||||
! write(*,'(A44, F16.10,A3)') ' auxiliary energy contribution : ',Omaux(2)+Omaux(3), ' au'
|
write(*,'(A44, F16.10,A3)') ' auxiliary energy contribution : ',Omaux(2)+Omaux(3), ' au'
|
||||||
! write(*,'(A44, F16.10,A3)') ' x ensemble derivative : ',OmxDD(2)+OmxDD(3), ' au'
|
write(*,'(A44, F16.10,A3)') ' x ensemble derivative : ',OmxDD(2)+OmxDD(3), ' au'
|
||||||
! write(*,'(A44, F16.10,A3)') ' c ensemble derivative : ',OmcDD(2)+OmcDD(3), ' au'
|
write(*,'(A44, F16.10,A3)') ' c ensemble derivative : ',OmcDD(2)+OmcDD(3), ' au'
|
||||||
! write(*,'(A44, F16.10,A3)') ' xc ensemble derivative : ',OmxcDD(2)+OmxcDD(3),' au'
|
write(*,'(A44, F16.10,A3)') ' xc ensemble derivative : ',OmxcDD(2)+OmxcDD(3),' au'
|
||||||
! write(*,*)
|
write(*,*)
|
||||||
|
|
||||||
! write(*,'(A60)') '-------------------------------------------------'
|
write(*,'(A60)') '-------------------------------------------------'
|
||||||
! write(*,*)
|
write(*,*)
|
||||||
|
|
||||||
! write(*,'(A40,F16.10,A3)') ' Ionization Potential 1 -> 2:',(Omaux(2)+OmxcDD(2))*HaToeV,' eV'
|
write(*,'(A40,F16.10,A3)') ' Ionization Potential 1 -> 2:',(Omaux(2)+OmxcDD(2))*HaToeV,' eV'
|
||||||
! write(*,*)
|
write(*,*)
|
||||||
! write(*,'(A44, F16.10,A3)') ' auxiliary energy contribution : ',Omaux(2)*HaToeV, ' eV'
|
write(*,'(A44, F16.10,A3)') ' auxiliary energy contribution : ',Omaux(2)*HaToeV, ' eV'
|
||||||
! write(*,'(A44, F16.10,A3)') ' x ensemble derivative : ',OmxDD(2)*HaToeV, ' eV'
|
write(*,'(A44, F16.10,A3)') ' x ensemble derivative : ',OmxDD(2)*HaToeV, ' eV'
|
||||||
! write(*,'(A44, F16.10,A3)') ' c ensemble derivative : ',OmcDD(2)*HaToeV, ' eV'
|
write(*,'(A44, F16.10,A3)') ' c ensemble derivative : ',OmcDD(2)*HaToeV, ' eV'
|
||||||
! write(*,'(A44, F16.10,A3)') ' xc ensemble derivative : ',OmxcDD(2)*HaToeV,' eV'
|
write(*,'(A44, F16.10,A3)') ' xc ensemble derivative : ',OmxcDD(2)*HaToeV,' eV'
|
||||||
! write(*,*)
|
write(*,*)
|
||||||
! write(*,'(A40,F16.10,A3)') ' Electronic Affinity 1 -> 3:',-(Omaux(3)+OmxcDD(3))*HaToeV,' eV'
|
write(*,'(A40,F16.10,A3)') ' Electronic Affinity 1 -> 3:',-(Omaux(3)+OmxcDD(3))*HaToeV,' eV'
|
||||||
! write(*,*)
|
write(*,*)
|
||||||
! write(*,'(A44, F16.10,A3)') ' auxiliary energy contribution : ',-Omaux(3)*HaToeV, ' eV'
|
write(*,'(A44, F16.10,A3)') ' auxiliary energy contribution : ',-Omaux(3)*HaToeV, ' eV'
|
||||||
! write(*,'(A44, F16.10,A3)') ' x ensemble derivative : ',-OmxDD(3)*HaToeV, ' eV'
|
write(*,'(A44, F16.10,A3)') ' x ensemble derivative : ',-OmxDD(3)*HaToeV, ' eV'
|
||||||
! write(*,'(A44, F16.10,A3)') ' c ensemble derivative : ',-OmcDD(3)*HaToeV, ' eV'
|
write(*,'(A44, F16.10,A3)') ' c ensemble derivative : ',-OmcDD(3)*HaToeV, ' eV'
|
||||||
! write(*,'(A44, F16.10,A3)') ' xc ensemble derivative : ',-OmxcDD(3)*HaToeV,' eV'
|
write(*,'(A44, F16.10,A3)') ' xc ensemble derivative : ',-OmxcDD(3)*HaToeV,' eV'
|
||||||
! write(*,*)
|
write(*,*)
|
||||||
! write(*,'(A43,F16.10,A4)') ' Fundamental Gap :',(Omaux(2)+OmxcDD(2)+(Omaux(3)+OmxcDD(3)))*HaToeV,' eV'
|
write(*,'(A43,F16.10,A4)') ' Fundamental Gap :',(Omaux(2)+OmxcDD(2)+(Omaux(3)+OmxcDD(3)))*HaToeV,' eV'
|
||||||
! write(*,*)
|
write(*,*)
|
||||||
! write(*,'(A44, F16.10,A3)') ' auxiliary energy contribution : ',(Omaux(2)+Omaux(3))*HaToeV, ' eV'
|
write(*,'(A44, F16.10,A3)') ' auxiliary energy contribution : ',(Omaux(2)+Omaux(3))*HaToeV, ' eV'
|
||||||
! write(*,'(A44, F16.10,A3)') ' x ensemble derivative : ',(OmxDD(2)+OmxDD(3))*HaToeV, ' eV'
|
write(*,'(A44, F16.10,A3)') ' x ensemble derivative : ',(OmxDD(2)+OmxDD(3))*HaToeV, ' eV'
|
||||||
! write(*,'(A44, F16.10,A3)') ' c ensemble derivative : ',(OmcDD(2)+OmcDD(3))*HaToeV, ' eV'
|
write(*,'(A44, F16.10,A3)') ' c ensemble derivative : ',(OmcDD(2)+OmcDD(3))*HaToeV, ' eV'
|
||||||
! write(*,'(A44, F16.10,A3)') ' xc ensemble derivative : ',(OmxcDD(2)+OmxcDD(3))*HaToeV,' eV'
|
write(*,'(A44, F16.10,A3)') ' xc ensemble derivative : ',(OmxcDD(2)+OmxcDD(3))*HaToeV,' eV'
|
||||||
! write(*,*)
|
write(*,*)
|
||||||
|
|
||||||
! write(*,'(A60)') '-------------------------------------------------'
|
write(*,'(A60)') '-------------------------------------------------'
|
||||||
! write(*,*)
|
write(*,*)
|
||||||
|
|
||||||
! write(*,'(A60)') '-------------------------------------------------'
|
write(*,'(A60)') '-------------------------------------------------'
|
||||||
! write(*,'(A60)') ' IP and EA FROM INDIVIDUAL ENERGIES '
|
write(*,'(A60)') ' IP and EA FROM INDIVIDUAL ENERGIES '
|
||||||
! write(*,'(A60)') '-------------------------------------------------'
|
write(*,'(A60)') '-------------------------------------------------'
|
||||||
! do iEns=1,nEns
|
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
|
end do
|
||||||
! write(*,'(A60)') '-------------------------------------------------'
|
write(*,'(A60)') '-------------------------------------------------'
|
||||||
|
|
||||||
! write(*,'(A43,F16.10,A4)') ' Ionization Potential 1 -> 2:',Om(2), ' au'
|
write(*,'(A43,F16.10,A4)') ' Ionization Potential 1 -> 2:',Om(2), ' au'
|
||||||
! write(*,*)
|
write(*,*)
|
||||||
! write(*,'(A44, F16.10,A3)') ' x energy contribution : ',Omx(2), ' au'
|
write(*,'(A44, F16.10,A3)') ' x energy contribution : ',Omx(2), ' au'
|
||||||
! write(*,'(A44, F16.10,A3)') ' c energy contribution : ',Omc(2), ' au'
|
write(*,'(A44, F16.10,A3)') ' c energy contribution : ',Omc(2), ' au'
|
||||||
! write(*,'(A44, F16.10,A3)') ' xc energy contribution : ',Omxc(2), ' au'
|
write(*,'(A44, F16.10,A3)') ' xc energy contribution : ',Omxc(2), ' au'
|
||||||
! write(*,*)
|
write(*,*)
|
||||||
! write(*,'(A44, F16.10,A3)') ' x ensemble derivative : ',OmxDD(2), ' au'
|
write(*,'(A44, F16.10,A3)') ' x ensemble derivative : ',OmxDD(2), ' au'
|
||||||
! write(*,'(A44, F16.10,A3)') ' c ensemble derivative : ',OmcDD(2), ' au'
|
write(*,'(A44, F16.10,A3)') ' c ensemble derivative : ',OmcDD(2), ' au'
|
||||||
! write(*,'(A44, F16.10,A3)') ' xc ensemble derivative : ',OmxcDD(2),' au'
|
write(*,'(A44, F16.10,A3)') ' xc ensemble derivative : ',OmxcDD(2),' au'
|
||||||
! write(*,*)
|
write(*,*)
|
||||||
! write(*,'(A43,F16.10,A4)') ' Electronic Affinity 1 -> 3:',-Om(3), ' au'
|
write(*,'(A43,F16.10,A4)') ' Electronic Affinity 1 -> 3:',-Om(3), ' au'
|
||||||
! write(*,*)
|
write(*,*)
|
||||||
! write(*,'(A44, F16.10,A3)') ' x energy contribution : ',-Omx(3), ' au'
|
write(*,'(A44, F16.10,A3)') ' x energy contribution : ',-Omx(3), ' au'
|
||||||
! write(*,'(A44, F16.10,A3)') ' c energy contribution : ',-Omc(3), ' au'
|
write(*,'(A44, F16.10,A3)') ' c energy contribution : ',-Omc(3), ' au'
|
||||||
! write(*,'(A44, F16.10,A3)') ' xc energy contribution : ',-Omxc(3), ' au'
|
write(*,'(A44, F16.10,A3)') ' xc energy contribution : ',-Omxc(3), ' au'
|
||||||
! write(*,*)
|
write(*,*)
|
||||||
! write(*,'(A44, F16.10,A3)') ' x ensemble derivative : ',-OmxDD(3), ' au'
|
write(*,'(A44, F16.10,A3)') ' x ensemble derivative : ',-OmxDD(3), ' au'
|
||||||
! write(*,'(A44, F16.10,A3)') ' c ensemble derivative : ',-OmcDD(3), ' au'
|
write(*,'(A44, F16.10,A3)') ' c ensemble derivative : ',-OmcDD(3), ' au'
|
||||||
! write(*,'(A44, F16.10,A3)') ' xc ensemble derivative : ',-OmxcDD(3),' au'
|
write(*,'(A44, F16.10,A3)') ' xc ensemble derivative : ',-OmxcDD(3),' au'
|
||||||
! write(*,*)
|
write(*,*)
|
||||||
! write(*,'(A43,F16.10,A4)') ' Fundamental Gap :',Om(2)+Om(3), ' au'
|
write(*,'(A43,F16.10,A4)') ' Fundamental Gap :',Om(2)+Om(3), ' au'
|
||||||
! write(*,*)
|
write(*,*)
|
||||||
! write(*,'(A44, F16.10,A3)') ' x energy contribution : ',Omx(2)+Omx(3), ' au'
|
write(*,'(A44, F16.10,A3)') ' x energy contribution : ',Omx(2)+Omx(3), ' au'
|
||||||
! write(*,'(A44, F16.10,A3)') ' c energy contribution : ',Omc(2)+Omc(3), ' au'
|
write(*,'(A44, F16.10,A3)') ' c energy contribution : ',Omc(2)+Omc(3), ' au'
|
||||||
! write(*,'(A44, F16.10,A3)') ' xc energy contribution : ',Omxc(2)+Omxc(3), ' au'
|
write(*,'(A44, F16.10,A3)') ' xc energy contribution : ',Omxc(2)+Omxc(3), ' au'
|
||||||
! write(*,*)
|
write(*,*)
|
||||||
! write(*,'(A44, F16.10,A3)') ' x ensemble derivative : ',OmxDD(2)+OmxDD(3), ' au'
|
write(*,'(A44, F16.10,A3)') ' x ensemble derivative : ',OmxDD(2)+OmxDD(3), ' au'
|
||||||
! write(*,'(A44, F16.10,A3)') ' c ensemble derivative : ',OmcDD(2)+OmcDD(3), ' au'
|
write(*,'(A44, F16.10,A3)') ' c ensemble derivative : ',OmcDD(2)+OmcDD(3), ' au'
|
||||||
! write(*,'(A44, F16.10,A3)') ' xc ensemble derivative : ',OmxcDD(2)+OmxcDD(3),' au'
|
write(*,'(A44, F16.10,A3)') ' xc ensemble derivative : ',OmxcDD(2)+OmxcDD(3),' au'
|
||||||
! write(*,*)
|
write(*,*)
|
||||||
|
|
||||||
! write(*,'(A60)') '-------------------------------------------------'
|
write(*,'(A60)') '-------------------------------------------------'
|
||||||
|
|
||||||
! write(*,'(A43,F16.10,A4)') ' Ionization Potential 1 -> 2:',Om(2)*HaToeV, ' eV'
|
write(*,'(A43,F16.10,A4)') ' Ionization Potential 1 -> 2:',Om(2)*HaToeV, ' eV'
|
||||||
! write(*,*)
|
write(*,*)
|
||||||
! write(*,'(A44, F16.10,A3)') ' x energy contribution : ',Omx(2)*HaToeV, ' eV'
|
write(*,'(A44, F16.10,A3)') ' x energy contribution : ',Omx(2)*HaToeV, ' eV'
|
||||||
! write(*,'(A44, F16.10,A3)') ' c energy contribution : ',Omc(2)*HaToeV, ' eV'
|
write(*,'(A44, F16.10,A3)') ' c energy contribution : ',Omc(2)*HaToeV, ' eV'
|
||||||
! write(*,'(A44, F16.10,A3)') ' xc energy contribution : ',Omxc(2)*HaToeV, ' eV'
|
write(*,'(A44, F16.10,A3)') ' xc energy contribution : ',Omxc(2)*HaToeV, ' eV'
|
||||||
! write(*,*)
|
write(*,*)
|
||||||
! write(*,'(A44, F16.10,A3)') ' x ensemble derivative : ',OmxDD(2)*HaToeV, ' eV'
|
write(*,'(A44, F16.10,A3)') ' x ensemble derivative : ',OmxDD(2)*HaToeV, ' eV'
|
||||||
! write(*,'(A44, F16.10,A3)') ' c ensemble derivative : ',OmcDD(2)*HaToeV, ' eV'
|
write(*,'(A44, F16.10,A3)') ' c ensemble derivative : ',OmcDD(2)*HaToeV, ' eV'
|
||||||
! write(*,'(A44, F16.10,A3)') ' xc ensemble derivative : ',OmxcDD(2)*HaToeV,' eV'
|
write(*,'(A44, F16.10,A3)') ' xc ensemble derivative : ',OmxcDD(2)*HaToeV,' eV'
|
||||||
! write(*,*)
|
write(*,*)
|
||||||
! write(*,'(A43,F16.10,A4)') ' Electronic Affinity 1 -> 3:',-Om(3)*HaToeV, ' eV'
|
write(*,'(A43,F16.10,A4)') ' Electronic Affinity 1 -> 3:',-Om(3)*HaToeV, ' eV'
|
||||||
! write(*,*)
|
write(*,*)
|
||||||
! write(*,'(A44, F16.10,A3)') ' x energy contribution : ',-Omx(3)*HaToeV, ' eV'
|
write(*,'(A44, F16.10,A3)') ' x energy contribution : ',-Omx(3)*HaToeV, ' eV'
|
||||||
! write(*,'(A44, F16.10,A3)') ' c energy contribution : ',-Omc(3)*HaToeV, ' eV'
|
write(*,'(A44, F16.10,A3)') ' c energy contribution : ',-Omc(3)*HaToeV, ' eV'
|
||||||
! write(*,'(A44, F16.10,A3)') ' xc energy contribution : ',-Omxc(3)*HaToeV, ' eV'
|
write(*,'(A44, F16.10,A3)') ' xc energy contribution : ',-Omxc(3)*HaToeV, ' eV'
|
||||||
! write(*,*)
|
write(*,*)
|
||||||
! write(*,'(A44, F16.10,A3)') ' x ensemble derivative : ',-OmxDD(3)*HaToeV, ' eV'
|
write(*,'(A44, F16.10,A3)') ' x ensemble derivative : ',-OmxDD(3)*HaToeV, ' eV'
|
||||||
! write(*,'(A44, F16.10,A3)') ' c ensemble derivative : ',-OmcDD(3)*HaToeV, ' eV'
|
write(*,'(A44, F16.10,A3)') ' c ensemble derivative : ',-OmcDD(3)*HaToeV, ' eV'
|
||||||
! write(*,'(A44, F16.10,A3)') ' xc ensemble derivative : ',-OmxcDD(3)*HaToeV,' eV'
|
write(*,'(A44, F16.10,A3)') ' xc ensemble derivative : ',-OmxcDD(3)*HaToeV,' eV'
|
||||||
! write(*,*)
|
write(*,*)
|
||||||
! write(*,'(A43,F16.10,A4)') ' Fundamental Gap :',(Om(2)+Om(3))*HaToeV, ' eV'
|
write(*,'(A43,F16.10,A4)') ' Fundamental Gap :',(Om(2)+Om(3))*HaToeV, ' eV'
|
||||||
! write(*,*)
|
write(*,*)
|
||||||
! write(*,'(A44, F16.10,A3)') ' x energy contribution : ',(Omx(2)+Omx(3))*HaToeV, ' eV'
|
write(*,'(A44, F16.10,A3)') ' x energy contribution : ',(Omx(2)+Omx(3))*HaToeV, ' eV'
|
||||||
! write(*,'(A44, F16.10,A3)') ' c energy contribution : ',(Omc(2)+Omc(3))*HaToeV, ' eV'
|
write(*,'(A44, F16.10,A3)') ' c energy contribution : ',(Omc(2)+Omc(3))*HaToeV, ' eV'
|
||||||
! write(*,'(A44, F16.10,A3)') ' xc energy contribution : ',(Omxc(2)+Omxc(3))*HaToeV, ' eV'
|
write(*,'(A44, F16.10,A3)') ' xc energy contribution : ',(Omxc(2)+Omxc(3))*HaToeV, ' eV'
|
||||||
! write(*,*)
|
write(*,*)
|
||||||
! write(*,'(A44, F16.10,A3)') ' x ensemble derivative : ',(OmxDD(2)+OmxDD(3))*HaToeV, ' eV'
|
write(*,'(A44, F16.10,A3)') ' x ensemble derivative : ',(OmxDD(2)+OmxDD(3))*HaToeV, ' eV'
|
||||||
! write(*,'(A44, F16.10,A3)') ' c ensemble derivative : ',(OmcDD(2)+OmcDD(3))*HaToeV, ' eV'
|
write(*,'(A44, F16.10,A3)') ' c ensemble derivative : ',(OmcDD(2)+OmcDD(3))*HaToeV, ' eV'
|
||||||
! write(*,'(A44, F16.10,A3)') ' xc ensemble derivative : ',(OmxcDD(2)+OmxcDD(3))*HaToeV,' eV'
|
write(*,'(A44, F16.10,A3)') ' xc ensemble derivative : ',(OmxcDD(2)+OmxcDD(3))*HaToeV,' eV'
|
||||||
! write(*,*)
|
write(*,*)
|
||||||
!
|
|
||||||
! write(*,'(A60)') '-------------------------------------------------'
|
write(*,'(A60)') '-------------------------------------------------'
|
||||||
|
|
||||||
! write(*,*)
|
write(*,*)
|
||||||
|
|
||||||
end subroutine print_unrestricted_individual_energy
|
end subroutine print_unrestricted_individual_energy
|
||||||
|
@ -1,5 +1,5 @@
|
|||||||
subroutine unrestricted_exchange_energy(rung,DFA,LDA_centered,nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,nBas,P,FxHF, &
|
subroutine unrestricted_exchange_energy(rung,DFA,LDA_centered,nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,nBas,P,FxHF, &
|
||||||
rho,drho,Ex,Cx_choice)
|
rho,drho,Ex,Cx_choice,doNcentered)
|
||||||
|
|
||||||
! Compute the exchange energy
|
! Compute the exchange energy
|
||||||
|
|
||||||
@ -23,6 +23,7 @@ subroutine unrestricted_exchange_energy(rung,DFA,LDA_centered,nEns,wEns,aCC_w1,a
|
|||||||
double precision,intent(in) :: rho(nGrid)
|
double precision,intent(in) :: rho(nGrid)
|
||||||
double precision,intent(in) :: drho(ncart,nGrid)
|
double precision,intent(in) :: drho(ncart,nGrid)
|
||||||
integer,intent(in) :: Cx_choice
|
integer,intent(in) :: Cx_choice
|
||||||
|
logical,intent(in) :: doNcentered
|
||||||
|
|
||||||
! Local variables
|
! Local variables
|
||||||
|
|
||||||
@ -43,7 +44,7 @@ subroutine unrestricted_exchange_energy(rung,DFA,LDA_centered,nEns,wEns,aCC_w1,a
|
|||||||
case(1)
|
case(1)
|
||||||
|
|
||||||
call unrestricted_lda_exchange_energy(DFA,LDA_centered,nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,&
|
call unrestricted_lda_exchange_energy(DFA,LDA_centered,nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,&
|
||||||
rho,Ex,Cx_choice)
|
rho,Ex,Cx_choice,doNcentered)
|
||||||
|
|
||||||
! GGA functionals
|
! GGA functionals
|
||||||
|
|
||||||
|
@ -1,5 +1,5 @@
|
|||||||
subroutine unrestricted_exchange_potential(rung,DFA,LDA_centered,nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,nBas,P, &
|
subroutine unrestricted_exchange_potential(rung,DFA,LDA_centered,nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,nBas,P, &
|
||||||
ERI,AO,dAO,rho,drho,Fx,FxHF,Cx_choice)
|
ERI,AO,dAO,rho,drho,Fx,FxHF,Cx_choice,doNcentered)
|
||||||
|
|
||||||
! Compute the exchange potential
|
! Compute the exchange potential
|
||||||
|
|
||||||
@ -25,6 +25,7 @@ subroutine unrestricted_exchange_potential(rung,DFA,LDA_centered,nEns,wEns,aCC_w
|
|||||||
double precision,intent(in) :: rho(nGrid)
|
double precision,intent(in) :: rho(nGrid)
|
||||||
double precision,intent(in) :: drho(ncart,nGrid)
|
double precision,intent(in) :: drho(ncart,nGrid)
|
||||||
integer,intent(in) :: Cx_choice
|
integer,intent(in) :: Cx_choice
|
||||||
|
logical,intent(in) :: doNcentered
|
||||||
|
|
||||||
! Local variables
|
! Local variables
|
||||||
|
|
||||||
@ -49,7 +50,8 @@ subroutine unrestricted_exchange_potential(rung,DFA,LDA_centered,nEns,wEns,aCC_w
|
|||||||
|
|
||||||
case(1)
|
case(1)
|
||||||
|
|
||||||
call unrestricted_lda_exchange_potential(DFA,LDA_centered,nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,nBas,AO,rho,Fx,Cx_choice)
|
call unrestricted_lda_exchange_potential(DFA,LDA_centered,nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,nBas,AO,rho,Fx,&
|
||||||
|
Cx_choice,doNcentered)
|
||||||
|
|
||||||
! GGA functionals
|
! GGA functionals
|
||||||
|
|
||||||
|
@ -1,4 +1,4 @@
|
|||||||
subroutine unrestricted_lda_exchange_energy(DFA,LDA_centered,nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,rho,Ex,Cx_choice)
|
subroutine unrestricted_lda_exchange_energy(DFA,LDA_centered,nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,rho,Ex,Cx_choice,doNcentered)
|
||||||
|
|
||||||
! Select LDA exchange functional
|
! Select LDA exchange functional
|
||||||
|
|
||||||
@ -17,6 +17,7 @@ subroutine unrestricted_lda_exchange_energy(DFA,LDA_centered,nEns,wEns,aCC_w1,aC
|
|||||||
double precision,intent(in) :: weight(nGrid)
|
double precision,intent(in) :: weight(nGrid)
|
||||||
double precision,intent(in) :: rho(nGrid)
|
double precision,intent(in) :: rho(nGrid)
|
||||||
integer,intent(in) :: Cx_choice
|
integer,intent(in) :: Cx_choice
|
||||||
|
logical,intent(in) :: doNcentered
|
||||||
|
|
||||||
! Output variables
|
! Output variables
|
||||||
|
|
||||||
@ -32,7 +33,7 @@ subroutine unrestricted_lda_exchange_energy(DFA,LDA_centered,nEns,wEns,aCC_w1,aC
|
|||||||
|
|
||||||
case (2)
|
case (2)
|
||||||
|
|
||||||
call UCC_lda_exchange_energy(nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,rho,Ex,Cx_choice)
|
call UCC_lda_exchange_energy(nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,rho,Cx_choice,doNcentered,Ex)
|
||||||
|
|
||||||
case default
|
case default
|
||||||
|
|
||||||
|
@ -1,4 +1,5 @@
|
|||||||
subroutine unrestricted_lda_exchange_potential(DFA,LDA_centered,nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,nBas,AO,rho,Fx,Cx_choice)
|
subroutine unrestricted_lda_exchange_potential(DFA,LDA_centered,nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,nBas,AO,rho,Fx &
|
||||||
|
,Cx_choice,doNcentered)
|
||||||
|
|
||||||
! Select LDA correlation potential
|
! Select LDA correlation potential
|
||||||
|
|
||||||
@ -20,6 +21,7 @@ subroutine unrestricted_lda_exchange_potential(DFA,LDA_centered,nEns,wEns,aCC_w1
|
|||||||
double precision,intent(in) :: AO(nBas,nGrid)
|
double precision,intent(in) :: AO(nBas,nGrid)
|
||||||
double precision,intent(in) :: rho(nGrid)
|
double precision,intent(in) :: rho(nGrid)
|
||||||
integer,intent(in) :: Cx_choice
|
integer,intent(in) :: Cx_choice
|
||||||
|
logical,intent(in) :: doNcentered
|
||||||
|
|
||||||
! Output variables
|
! Output variables
|
||||||
|
|
||||||
@ -35,7 +37,7 @@ subroutine unrestricted_lda_exchange_potential(DFA,LDA_centered,nEns,wEns,aCC_w1
|
|||||||
|
|
||||||
case (2)
|
case (2)
|
||||||
|
|
||||||
call UCC_lda_exchange_potential(nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,nBas,AO,rho,Fx,Cx_choice)
|
call UCC_lda_exchange_potential(nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,nBas,AO,rho,Fx,Cx_choice,doNcentered)
|
||||||
|
|
||||||
case default
|
case default
|
||||||
|
|
||||||
|
Loading…
Reference in New Issue
Block a user