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Merge pull request #174 from QuantumPackage/cleaning_dft

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removed zero in b/src/dft_utils_func/on_top_from_ueg.irp.f
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Anthony Scemama 2021-09-22 17:36:58 +02:00 committed by GitHub
commit 6f200d963d
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2 changed files with 4 additions and 2 deletions
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2
external/qp2-dependencies vendored

@ -1 +1 @@
Subproject commit ae9397c3b4e689a487fdd4b1425af5f519d3ea82
Subproject commit 0e1ca91313e4b6ba3ea042b6378c3ff483781fb1

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src/dft_utils_func/on_top_from_ueg.irp.f
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@ -37,13 +37,15 @@ double precision function g0_UEG_mu_inf(rho_a,rho_b)
rs = (3d0 / (4d0*pi*rho))**(1d0/3d0) ! JT: serious bug fixed 20/03/19
x = -d2*rs
if(dabs(x).lt.50.d0)then
g0_UEG_mu_inf= 0.5d0 * (1d0- B*rs + C*rs**2 + D*rs**3 + E*rs**4)*dexp(x)
! g0_UEG_mu_inf= 0.5d0 * (1d0- B*rs + C*rs**2 + D*rs**3 + E*rs**4)*dexp(x)
g0_UEG_mu_inf= 0.5d0 * (1d0+ rs* (-B + rs*(C + rs*(D + rs*E))))*dexp(x)
else
g0_UEG_mu_inf= 0.d0
endif
else
g0_UEG_mu_inf= 0.d0
endif
g0_UEG_mu_inf = max(g0_UEG_mu_inf,1.d-14)
end