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https://github.com/pfloos/quack
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UPBE
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@ -13,7 +13,7 @@
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# G0F2 evGF2 G0F3 evGF3
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# G0F2 evGF2 G0F3 evGF3
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F F F F
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F F F F
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# G0W0* evGW* qsGW*
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# G0W0* evGW* qsGW*
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F F F
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F F T
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# G0T0 evGT qsGT
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# G0T0 evGT qsGT
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F F F
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F F F
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# MCMP2
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# MCMP2
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@ -5,7 +5,7 @@
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# CC: maxSCF thresh DIIS n_diis
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# CC: maxSCF thresh DIIS n_diis
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64 0.00001 T 5
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64 0.00001 T 5
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# spin: TDA singlet triplet spin_conserved spin_flip
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# spin: TDA singlet triplet spin_conserved spin_flip
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T T T T T
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F T T T T
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# GF: maxSCF thresh DIIS n_diis lin eta renorm
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# GF: maxSCF thresh DIIS n_diis lin eta renorm
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256 0.00001 T 5 T 0.0 3
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256 0.00001 T 5 T 0.0 3
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# GW/GT: maxSCF thresh DIIS n_diis lin eta COHSEX SOSEX TDA_W G0W GW0
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# GW/GT: maxSCF thresh DIIS n_diis lin eta COHSEX SOSEX TDA_W G0W GW0
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@ -13,6 +13,6 @@
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# ACFDT: AC Kx XBS
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# ACFDT: AC Kx XBS
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F F T
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F F T
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# BSE: BSE dBSE dTDA evDyn
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# BSE: BSE dBSE dTDA evDyn
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T T T F
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F T T F
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# MCMP2: nMC nEq nWalk dt nPrint iSeed doDrift
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# MCMP2: nMC nEq nWalk dt nPrint iSeed doDrift
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1000000 100000 10 0.3 10000 1234 T
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1000000 100000 10 0.3 10000 1234 T
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@ -1,4 +1,4 @@
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2
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2
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H 0.0 0.0 0.0
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H 0.0 0.0 0.0
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H 0.0 0.0 1.05835
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H 0.0 0.0 0.7408481486
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@ -15,7 +15,7 @@ subroutine UPW92_lda_correlation_energy(nGrid,weight,rho,Ec)
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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 :: ra,rb,r,rs,x,z
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double precision :: ra,rb,r,rs,z
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double precision :: A_p,a1_p,b1_p,b2_p,b3_p,b4_p
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double precision :: A_p,a1_p,b1_p,b2_p,b3_p,b4_p
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double precision :: A_f,a1_f,b1_f,b2_f,b3_f,b4_f
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double precision :: A_f,a1_f,b1_f,b2_f,b3_f,b4_f
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double precision :: A_a,a1_a,b1_a,b2_a,b3_a,b4_a
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double precision :: A_a,a1_a,b1_a,b2_a,b3_a,b4_a
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@ -79,7 +79,6 @@ subroutine UPW92_lda_correlation_energy(nGrid,weight,rho,Ec)
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r = ra + rb
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r = ra + rb
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rs = (4d0*pi*r/3d0)**(-1d0/3d0)
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rs = (4d0*pi*r/3d0)**(-1d0/3d0)
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z = (ra - rb)/r
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z = (ra - rb)/r
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x = sqrt(rs)
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fz = (1d0 + z)**(4d0/3d0) + (1d0 - z)**(4d0/3d0) - 2d0
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fz = (1d0 + z)**(4d0/3d0) + (1d0 - z)**(4d0/3d0) - 2d0
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fz = fz/(2d0*(2d0**(1d0/3d0) - 1d0))
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fz = fz/(2d0*(2d0**(1d0/3d0) - 1d0))
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@ -106,7 +105,6 @@ subroutine UPW92_lda_correlation_energy(nGrid,weight,rho,Ec)
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if(rb > threshold) then
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if(rb > threshold) then
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rs = (4d0*pi*rb/3d0)**(-1d0/3d0)
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rs = (4d0*pi*rb/3d0)**(-1d0/3d0)
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x = sqrt(rs)
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ec_f = b1_f*sqrt(rs) + b2_f*rs + b3_f*rs**(3d0/2d0) + b4_f*rs**2
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ec_f = b1_f*sqrt(rs) + b2_f*rs + b3_f*rs**(3d0/2d0) + b4_f*rs**2
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ec_f = -2d0*A_f*(1d0 + a1_f*rs)*log(1d0 + 1d0/(2d0*A_f*ec_f))
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ec_f = -2d0*A_f*(1d0 + a1_f*rs)*log(1d0 + 1d0/(2d0*A_f*ec_f))
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