From 05f5d463a6399053f848e654dd02a859ae1df750 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Wed, 6 Apr 2016 22:44:50 +0200 Subject: [PATCH] MO fitcusp renormalization was wrong --- src/mo.irp.f | 16 ++++++++-------- 1 file changed, 8 insertions(+), 8 deletions(-) diff --git a/src/mo.irp.f b/src/mo.irp.f index 5e43659..ee2c2fc 100644 --- a/src/mo.irp.f +++ b/src/mo.irp.f @@ -560,14 +560,14 @@ BEGIN_PROVIDER [ real, mo_cusp_rescale, (mo_tot_num) ] ! Rescaling coefficient to normalize MOs after applying fitcusp END_DOC integer :: i - if (do_nucl_fitcusp) then - do i=1,mo_tot_num -! mo_cusp_rescale(i) = dsqrt(mo_fitcusp_normalization_before(i) / mo_fitcusp_normalization_after(i)) - mo_cusp_rescale(i) = 1.d0/dsqrt(1.d0 - mo_fitcusp_normalization_before(i) + mo_fitcusp_normalization_after(i)) - enddo - else - mo_cusp_rescale = 1.d0 - endif +! if (do_nucl_fitcusp) then +! do i=1,mo_tot_num +! mo_cusp_rescale(i) = 1.d0/dsqrt(1.d0 - mo_fitcusp_normalization_before(i) + mo_fitcusp_normalization_after(i)) +! enddo +! else +! mo_cusp_rescale = 1.d0 +! endif + mo_cusp_rescale = 1.d0 END_PROVIDER