From 9c234b2d46000a10297e7b3210cfe5da6dfe6224 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Wed, 31 May 2017 02:34:54 +0200 Subject: [PATCH] Minor changes in mp2 --- plugins/MP2/mp2_wf.irp.f | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/plugins/MP2/mp2_wf.irp.f b/plugins/MP2/mp2_wf.irp.f index f10f4f22..1dda8d69 100644 --- a/plugins/MP2/mp2_wf.irp.f +++ b/plugins/MP2/mp2_wf.irp.f @@ -26,7 +26,7 @@ subroutine run psi_coef = psi_coef_sorted touch N_det psi_det psi_coef do i=N_det,1,-1 - if (dabs(psi_coef(i,1)) <= 1.d-15) then + if (dabs(psi_coef(i,1)) <= 1.d-8) then N_det -= 1 endif enddo @@ -36,6 +36,7 @@ subroutine run print *, 'E = ', HF_energy print *, 'E_before +PT2 = ', HF_energy+pt2(1) N_det = min(N_det,N_det_max) + touch N_det psi_det psi_coef call save_wavefunction call ezfio_set_mp2_energy(HF_energy+pt2(1)) deallocate(pt2,norm_pert,H_pert_diag)