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removed FPE in g0_UEG_mu_inf, src/dft_utils_func/on_top_from_ueg.irp.f

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This commit is contained in:
Emmanuel Giner 2020-06-08 14:52:23 +02:00
parent f35faaba9c
commit 4244e0b27e
1 changed files with 6 additions and 2 deletions
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src/dft_utils_func/on_top_from_ueg.irp.f
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@ -33,7 +33,7 @@ double precision function g0_UEG_mu_inf(rho_a,rho_b)
D = -0.01277d0 D = -0.01277d0
E = 0.001859d0 E = 0.001859d0
x = -d2*rs x = -d2*rs
if (dabs(rho) > 1.d-12.and.dabs(x).lt.20.d0) then if (dabs(rho) > 1.d-20.and.dabs(x).lt.20.d0) then
rs = (3d0 / (4d0*pi*rho))**(1d0/3d0) ! JT: serious bug fixed 20/03/19 rs = (3d0 / (4d0*pi*rho))**(1d0/3d0) ! JT: serious bug fixed 20/03/19
x = -d2*rs x = -d2*rs
if(dabs(x).lt.50.d0)then if(dabs(x).lt.50.d0)then
@ -68,7 +68,11 @@ double precision function g0_UEG_mu(mu,rho_a,rho_b)
C = 0.08193d0 C = 0.08193d0
D = -0.01277d0 D = -0.01277d0
E = 0.001859d0 E = 0.001859d0
rs = (3d0 / (4d0*pi*rho))**(1d0/3d0) ! JT: serious bug fixed 20/03/19 if(rho.gt.1.d-20)then
rs = (3d0 / (4d0*pi*rho))**(1d0/3d0) ! JT: serious bug fixed 20/03/19
else
rs = (3d0 / (4d0*pi*1.d-20))**(1d0/3d0)
endif
kf = (alpha*rs)**(-1d0) kf = (alpha*rs)**(-1d0)
zeta = mu / kf zeta = mu / kf
x = -d2*rs*h_func(zeta)/ahd x = -d2*rs*h_func(zeta)/ahd