From cc7163ebd331d6aa186ef530349933db8de672e9 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Thu, 29 Apr 2010 12:59:30 +0200 Subject: [PATCH] Bug in density --- src/density.irp.f | 4 ++-- src/eplf_function.irp.f | 2 +- 2 files changed, 3 insertions(+), 3 deletions(-) diff --git a/src/density.irp.f b/src/density.irp.f index 76a4ae1..b8276a4 100644 --- a/src/density.irp.f +++ b/src/density.irp.f @@ -43,7 +43,7 @@ BEGIN_PROVIDER [ real, density_alpha_value_p ] do k=1,det_num do l=1,det_num buffer = 0. - do i=1,mo_active_num + do i=1,elec_alpha_num-mo_closed_num buffer += mo_value_p(det(i,k,1))*mo_value_p(det(i,l,1)) enddo density_alpha_value_p += det_coef(k)*det_coef(l)*buffer @@ -70,7 +70,7 @@ BEGIN_PROVIDER [ real, density_beta_value_p ] do k=1,det_num do l=1,det_num buffer = 0. - do i=1,mo_active_num + do i=1,elec_beta_num-mo_closed_num buffer += mo_value_p(det(i,k,2))*mo_value_p(det(i,l,2)) enddo density_beta_value_p += det_coef(k)*det_coef(l)*buffer diff --git a/src/eplf_function.irp.f b/src/eplf_function.irp.f index 99b84f3..6ae4787 100644 --- a/src/eplf_function.irp.f +++ b/src/eplf_function.irp.f @@ -69,7 +69,7 @@ END_PROVIDER ! Value of the d_upup and d_updn quantities needed for EPLF END_DOC - integer :: i, j, k, l, m, n + integer :: i, j double precision :: thr thr = 1.d-12 / eplf_gamma