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minor modifs for small ot
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@ -26,6 +26,14 @@ subroutine ec_md_pbe_on_top_general(mu,rho_a,rho_b,grad_rho_a,grad_rho_b,on_top,
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pi = 4.d0 * datan(1.d0)
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pi = 4.d0 * datan(1.d0)
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eps_c_md_on_top_PBE = 0.d0
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eps_c_md_on_top_PBE = 0.d0
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! convertion from (alpha,beta) formalism to (closed, open) formalism for the density
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call rho_ab_to_rho_oc(rho_a,rho_b,rhoo,rhoc)
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if(rhoc.lt.1.d-10)then
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return
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else if(on_top/(rhoc**2) .lt. 1.d-6)then
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return
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endif
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grad_rho_a_2 = 0.d0
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grad_rho_a_2 = 0.d0
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grad_rho_b_2 = 0.d0
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grad_rho_b_2 = 0.d0
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grad_rho_a_b = 0.d0
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grad_rho_a_b = 0.d0
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@ -34,8 +42,7 @@ subroutine ec_md_pbe_on_top_general(mu,rho_a,rho_b,grad_rho_a,grad_rho_b,on_top,
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grad_rho_b_2 += grad_rho_b(m)*grad_rho_b(m)
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grad_rho_b_2 += grad_rho_b(m)*grad_rho_b(m)
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grad_rho_a_b += grad_rho_a(m)*grad_rho_b(m)
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grad_rho_a_b += grad_rho_a(m)*grad_rho_b(m)
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enddo
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enddo
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! convertion from (alpha,beta) formalism to (closed, open) formalism
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! same same for gradients : convertion from (alpha,beta) formalism to (closed, open) formalism
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call rho_ab_to_rho_oc(rho_a,rho_b,rhoo,rhoc)
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call grad_rho_ab_to_grad_rho_oc(grad_rho_a_2,grad_rho_b_2,grad_rho_a_b,sigmaoo,sigmacc,sigmaco)
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call grad_rho_ab_to_grad_rho_oc(grad_rho_a_2,grad_rho_b_2,grad_rho_a_b,sigmaoo,sigmacc,sigmaco)
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! usual PBE correlation energy using the density, spin polarization and density gradients for alpha/beta electrons
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! usual PBE correlation energy using the density, spin polarization and density gradients for alpha/beta electrons
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