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Merge pull request #174 from QuantumPackage/cleaning_dft
removed zero in b/src/dft_utils_func/on_top_from_ueg.irp.f
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commit
6f200d963d
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external/qp2-dependencies
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external/qp2-dependencies
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@ -1 +1 @@
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Subproject commit ae9397c3b4e689a487fdd4b1425af5f519d3ea82
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Subproject commit 0e1ca91313e4b6ba3ea042b6378c3ff483781fb1
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@ -37,13 +37,15 @@ double precision function g0_UEG_mu_inf(rho_a,rho_b)
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rs = (3d0 / (4d0*pi*rho))**(1d0/3d0) ! JT: serious bug fixed 20/03/19
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rs = (3d0 / (4d0*pi*rho))**(1d0/3d0) ! JT: serious bug fixed 20/03/19
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x = -d2*rs
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x = -d2*rs
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if(dabs(x).lt.50.d0)then
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if(dabs(x).lt.50.d0)then
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g0_UEG_mu_inf= 0.5d0 * (1d0- B*rs + C*rs**2 + D*rs**3 + E*rs**4)*dexp(x)
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! g0_UEG_mu_inf= 0.5d0 * (1d0- B*rs + C*rs**2 + D*rs**3 + E*rs**4)*dexp(x)
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g0_UEG_mu_inf= 0.5d0 * (1d0+ rs* (-B + rs*(C + rs*(D + rs*E))))*dexp(x)
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else
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else
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g0_UEG_mu_inf= 0.d0
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g0_UEG_mu_inf= 0.d0
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endif
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endif
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else
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else
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g0_UEG_mu_inf= 0.d0
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g0_UEG_mu_inf= 0.d0
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endif
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endif
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g0_UEG_mu_inf = max(g0_UEG_mu_inf,1.d-14)
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end
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end
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