From 711c7ce5e37f3c8e718c20d09cd11b02aafd96b2 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Fri, 21 Sep 2012 11:18:49 +0200 Subject: [PATCH] Minor bugs --- EZFIO.tar.gz | 2 +- src/det.irp.f | 2 +- src/eplf_function.irp.f | 7 ++++--- 3 files changed, 6 insertions(+), 5 deletions(-) diff --git a/EZFIO.tar.gz b/EZFIO.tar.gz index 16a9f1b..f60e8f2 120000 --- a/EZFIO.tar.gz +++ b/EZFIO.tar.gz @@ -1 +1 @@ -EZFIO.1.0.19.tar.gz \ No newline at end of file +EZFIO.1.0.20.tar.gz \ No newline at end of file diff --git a/src/det.irp.f b/src/det.irp.f index e9ed451..f12b2d0 100644 --- a/src/det.irp.f +++ b/src/det.irp.f @@ -217,7 +217,7 @@ BEGIN_PROVIDER [ integer, two_e_density_num_max ] integer :: exc(3), nact, p integer :: det_exc do k=1,det_num - if (abs(det_coef(k) < 1.e-5)) then + if (abs(det_coef(k)) < 1.e-5) then cycle endif do l=k,det_num diff --git a/src/eplf_function.irp.f b/src/eplf_function.irp.f index cf9649a..2f344f2 100644 --- a/src/eplf_function.irp.f +++ b/src/eplf_function.irp.f @@ -80,8 +80,9 @@ BEGIN_PROVIDER [ double precision, mo_eplf_integral_matrix, (mo_num,mo_num) ] ! enddo !enddo - moki = mo_num - mod(mo_num,4) - do j=1,moki,4 + integer :: momax + momax = mo_num - mod(mo_num,4) + do j=1,momax,4 do i=1,j-1 mo_eplf_integral_matrix(i,j ) = mo_eplf_integral_matrix(j ,i) mo_eplf_integral_matrix(i,j+1) = mo_eplf_integral_matrix(j+1,i) @@ -96,7 +97,7 @@ BEGIN_PROVIDER [ double precision, mo_eplf_integral_matrix, (mo_num,mo_num) ] mo_eplf_integral_matrix(j+2,j+3) = mo_eplf_integral_matrix(j+3,j+2) enddo - do j=moki+1,mo_num + do j=momax+1,mo_num do i=1,j-1 mo_eplf_integral_matrix(i,j) = mo_eplf_integral_matrix(j,i) enddo