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pseudo

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This commit is contained in:
Anthony Scemama 2016-08-05 23:51:24 +02:00
parent 0119fd9396
commit 732fa657f0
2 changed files with 2 additions and 2 deletions
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1
plugins/Full_CI/full_ci.irp.f
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@ -42,7 +42,6 @@ program full_ci
print*,'Beginning the selection ...'
E_CI_before = CI_energy
do while (N_det < N_det_max.and.maxval(abs(pt2(1:N_st))) > pt2_max)
print *, selection_criterion, "*******************"
n_det_before = N_det
call H_apply_FCI(pt2, norm_pert, H_pert_diag, N_st)

3
src/Integrals_Monoelec/pseudopot.f90
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@ -2021,7 +2021,8 @@ double precision function int_prod_bessel_loc(l,gam,n,a)
int=int+f_k
f_k = f_k*(a*a*dble(k+k+2+n+l-1)) / (dble((k+k+2)*(2*(n+k+1)+1)*2)*gam)
! f_k = f_k*(a**2*(2*(k+1)+n+l-1)) / (2*(k+1)*(2*(n+k+1)+1)*2*gam)
f_k = f_k*(a*a*dble(k+k+1+n+l)) / (dble((k+k+2)*(4*(n+k+1)+2))*gam)
if(dabs(int-intold).lt.1d-15)then
done=.true.