From ed977defac41705f2f545e82df4554dce69f86f1 Mon Sep 17 00:00:00 2001 From: Thomas APPLENCOURT Date: Wed, 22 Oct 2014 09:59:50 +0200 Subject: [PATCH 1/2] Write good format for the ezfio mo_classif --- src/Dets/save_for_qmcchem.irp.f | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/Dets/save_for_qmcchem.irp.f b/src/Dets/save_for_qmcchem.irp.f index 82915a62..e72a8d8f 100644 --- a/src/Dets/save_for_qmcchem.irp.f +++ b/src/Dets/save_for_qmcchem.irp.f @@ -35,7 +35,7 @@ subroutine save_dets_qmcchem call write_int(output_dets,N_det,'Determinants saved for QMC') deallocate(occ) open(unit=31,file=trim(ezfio_filename)//'/mo_basis/mo_classif') - write(31,*) 1 + write(31,'(I1)') 1 write(31,*) mo_tot_num do i=1,mo_tot_num write(31,'(A)') 'a' From 76139560516396b3d860916da7ea5ceb1417cb12 Mon Sep 17 00:00:00 2001 From: Thomas Applencourt Date: Thu, 23 Oct 2014 19:10:19 +0200 Subject: [PATCH 2/2] Basis name corection --- data/basis/cc-pvdz | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/data/basis/cc-pvdz b/data/basis/cc-pvdz index 4f41ee27..49491df9 100644 --- a/data/basis/cc-pvdz +++ b/data/basis/cc-pvdz @@ -318,7 +318,7 @@ P 1 D 1 1 0.0973000 1.0000000 -Mg +Mn S 11 1 47390.0000000 0.346023D-03 2 7108.0000000 0.268077D-02