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threshold in new jastrow int

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eginer 2022-11-10 17:02:36 +01:00
parent e2fe9169c1
commit 6c41a9f07d
2 changed files with 3 additions and 2 deletions
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4
src/ao_many_one_e_ints/ao_gaus_gauss.irp.f
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@ -192,7 +192,7 @@ double precision function overlap_gauss_r12_ao_with1s(B_center, beta, D_center,
fact_g = beta * delta * gama_inv * ( (B_center(1) - D_center(1)) * (B_center(1) - D_center(1)) & fact_g = beta * delta * gama_inv * ( (B_center(1) - D_center(1)) * (B_center(1) - D_center(1)) &
+ (B_center(2) - D_center(2)) * (B_center(2) - D_center(2)) & + (B_center(2) - D_center(2)) * (B_center(2) - D_center(2)) &
+ (B_center(3) - D_center(3)) * (B_center(3) - D_center(3)) ) + (B_center(3) - D_center(3)) * (B_center(3) - D_center(3)) )
if(fact_g .gt. 80d0) return if(fact_g .gt. 10d0) return
fact_g = dexp(-fact_g) fact_g = dexp(-fact_g)
! --- ! ---
@ -206,7 +206,7 @@ double precision function overlap_gauss_r12_ao_with1s(B_center, beta, D_center,
do l = 1, ao_prim_num(i) do l = 1, ao_prim_num(i)
alpha1 = ao_expo_ordered_transp (l,i) alpha1 = ao_expo_ordered_transp (l,i)
coef1 = fact_g * ao_coef_normalized_ordered_transp(l,i) coef1 = fact_g * ao_coef_normalized_ordered_transp(l,i)
!if(dabs(coef1) .lt. 1d-12) cycle if(dabs(coef1) .lt. 1d-12) cycle
do k = 1, ao_prim_num(j) do k = 1, ao_prim_num(j)
alpha2 = ao_expo_ordered_transp (k,j) alpha2 = ao_expo_ordered_transp (k,j)

1
src/dft_utils_func/ecmd_pbe_on_top.irp.f
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@ -67,6 +67,7 @@ subroutine ec_md_on_top_PBE_mu_corrected(mu,r,two_dm,eps_c_md_on_top_PBE)
double precision :: pi double precision :: pi
pi = 4.d0 * datan(1.d0) pi = 4.d0 * datan(1.d0)
mu_correction_of_on_top = on_top / ( 1.d0 + 2.d0/(dsqrt(pi)*mu) ) mu_correction_of_on_top = on_top / ( 1.d0 + 2.d0/(dsqrt(pi)*mu) )
! mu_correction_of_on_top = on_top * dexp(-1.d0/(dsqrt(pi)*mu))
mu_correction_of_on_top = max(mu_correction_of_on_top ,1.d-15) mu_correction_of_on_top = max(mu_correction_of_on_top ,1.d-15)
end end