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minor modifs for small ot

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This commit is contained in:
Emmanuel Giner 2020-04-23 12:42:06 +02:00
parent 4c3722f0e6
commit 88031a9968
1 changed files with 9 additions and 2 deletions
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11
src/dft_utils_func/ecmd_pbe_general.irp.f
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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,
pi = 4.d0 * datan(1.d0) pi = 4.d0 * datan(1.d0)
eps_c_md_on_top_PBE = 0.d0 eps_c_md_on_top_PBE = 0.d0
! convertion from (alpha,beta) formalism to (closed, open) formalism for the density
call rho_ab_to_rho_oc(rho_a,rho_b,rhoo,rhoc)
if(rhoc.lt.1.d-10)then
return
else if(on_top/(rhoc**2) .lt. 1.d-6)then
return
endif
grad_rho_a_2 = 0.d0 grad_rho_a_2 = 0.d0
grad_rho_b_2 = 0.d0 grad_rho_b_2 = 0.d0
grad_rho_a_b = 0.d0 grad_rho_a_b = 0.d0
@ -34,8 +42,7 @@ subroutine ec_md_pbe_on_top_general(mu,rho_a,rho_b,grad_rho_a,grad_rho_b,on_top,
grad_rho_b_2 += grad_rho_b(m)*grad_rho_b(m) grad_rho_b_2 += grad_rho_b(m)*grad_rho_b(m)
grad_rho_a_b += grad_rho_a(m)*grad_rho_b(m) grad_rho_a_b += grad_rho_a(m)*grad_rho_b(m)
enddo enddo
! convertion from (alpha,beta) formalism to (closed, open) formalism ! same same for gradients : convertion from (alpha,beta) formalism to (closed, open) formalism
call rho_ab_to_rho_oc(rho_a,rho_b,rhoo,rhoc)
call grad_rho_ab_to_grad_rho_oc(grad_rho_a_2,grad_rho_b_2,grad_rho_a_b,sigmaoo,sigmacc,sigmaco) call grad_rho_ab_to_grad_rho_oc(grad_rho_a_2,grad_rho_b_2,grad_rho_a_b,sigmaoo,sigmacc,sigmaco)
! usual PBE correlation energy using the density, spin polarization and density gradients for alpha/beta electrons ! usual PBE correlation energy using the density, spin polarization and density gradients for alpha/beta electrons