From 732fa657f03492ea8e6f48638742f24248cd1d7b Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Fri, 5 Aug 2016 23:51:24 +0200 Subject: [PATCH] pseudo --- plugins/Full_CI/full_ci.irp.f | 1 - src/Integrals_Monoelec/pseudopot.f90 | 3 ++- 2 files changed, 2 insertions(+), 2 deletions(-) diff --git a/plugins/Full_CI/full_ci.irp.f b/plugins/Full_CI/full_ci.irp.f index e16397fc..e6d0f7f2 100644 --- a/plugins/Full_CI/full_ci.irp.f +++ b/plugins/Full_CI/full_ci.irp.f @@ -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) diff --git a/src/Integrals_Monoelec/pseudopot.f90 b/src/Integrals_Monoelec/pseudopot.f90 index 1abf80ff..c89bb019 100644 --- a/src/Integrals_Monoelec/pseudopot.f90 +++ b/src/Integrals_Monoelec/pseudopot.f90 @@ -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.