diff --git a/GoDuck b/GoDuck index ac64321..4b7a79c 100755 Binary files a/GoDuck and b/GoDuck differ diff --git a/input/methods b/input/methods index 9dac2ea..504e70c 100644 --- a/input/methods +++ b/input/methods @@ -13,7 +13,7 @@ # G0F2 evGF2 G0F3 evGF3 F F F F # G0W0* evGW* qsGW* - F F F + F F T # G0T0 evGT qsGT F F F # MCMP2 diff --git a/input/options b/input/options index f2afee0..eef2cae 100644 --- a/input/options +++ b/input/options @@ -5,7 +5,7 @@ # CC: maxSCF thresh DIIS n_diis 64 0.00001 T 5 # spin: TDA singlet triplet spin_conserved spin_flip - T T T T T + F T T T T # GF: maxSCF thresh DIIS n_diis lin eta renorm 256 0.00001 T 5 T 0.0 3 # GW/GT: maxSCF thresh DIIS n_diis lin eta COHSEX SOSEX TDA_W G0W GW0 @@ -13,6 +13,6 @@ # ACFDT: AC Kx XBS F F T # BSE: BSE dBSE dTDA evDyn - T T T F + F T T F # MCMP2: nMC nEq nWalk dt nPrint iSeed doDrift 1000000 100000 10 0.3 10000 1234 T diff --git a/mol/h2.xyz b/mol/h2.xyz index fe38514..ce5f117 100644 --- a/mol/h2.xyz +++ b/mol/h2.xyz @@ -1,4 +1,4 @@ 2 H 0.0 0.0 0.0 -H 0.0 0.0 1.05835 +H 0.0 0.0 0.7408481486 diff --git a/src/eDFT/UPW92_lda_correlation_energy.f90 b/src/eDFT/UPW92_lda_correlation_energy.f90 index e4dcb28..f661846 100644 --- a/src/eDFT/UPW92_lda_correlation_energy.f90 +++ b/src/eDFT/UPW92_lda_correlation_energy.f90 @@ -15,7 +15,7 @@ subroutine UPW92_lda_correlation_energy(nGrid,weight,rho,Ec) ! Local variables integer :: iG - double precision :: ra,rb,r,rs,x,z + double precision :: ra,rb,r,rs,z double precision :: A_p,a1_p,b1_p,b2_p,b3_p,b4_p double precision :: A_f,a1_f,b1_f,b2_f,b3_f,b4_f double precision :: A_a,a1_a,b1_a,b2_a,b3_a,b4_a @@ -79,7 +79,6 @@ subroutine UPW92_lda_correlation_energy(nGrid,weight,rho,Ec) r = ra + rb rs = (4d0*pi*r/3d0)**(-1d0/3d0) z = (ra - rb)/r - x = sqrt(rs) fz = (1d0 + z)**(4d0/3d0) + (1d0 - z)**(4d0/3d0) - 2d0 fz = fz/(2d0*(2d0**(1d0/3d0) - 1d0)) @@ -106,7 +105,6 @@ subroutine UPW92_lda_correlation_energy(nGrid,weight,rho,Ec) if(rb > threshold) then rs = (4d0*pi*rb/3d0)**(-1d0/3d0) - x = sqrt(rs) ec_f = b1_f*sqrt(rs) + b2_f*rs + b3_f*rs**(3d0/2d0) + b4_f*rs**2 ec_f = -2d0*A_f*(1d0 + a1_f*rs)*log(1d0 + 1d0/(2d0*A_f*ec_f))