From d081b5cda4c9b83f69bc8fc110f280ada4cfc332 Mon Sep 17 00:00:00 2001 From: Peng-dong Fan Date: Thu, 18 Jun 2009 22:02:24 +0000 Subject: [PATCH] input of QA for ccsd density plotting --- QA/tests/tce_ccsd_dplot/dplot_ccsd.nw | 35 +++++++++++++++++++++++++++ 1 file changed, 35 insertions(+) create mode 100644 QA/tests/tce_ccsd_dplot/dplot_ccsd.nw diff --git a/QA/tests/tce_ccsd_dplot/dplot_ccsd.nw b/QA/tests/tce_ccsd_dplot/dplot_ccsd.nw new file mode 100644 index 0000000000..dbcff4e2e8 --- /dev/null +++ b/QA/tests/tce_ccsd_dplot/dplot_ccsd.nw @@ -0,0 +1,35 @@ +start n2 + +permanent_dir /home/d3p975/codes/nwchem-svn/nwchem/QA/tests/tce_ccsd_dplot/perm +scratch_dir /scratch + +geometry + n 0 0 0.53879155 + n 0 0 -0.53879155 +symmetry c1 +end + +basis +n library cc-pvdz +end + +tce +ccsd +densmat /home/d3p975/codes/nwchem-svn/nwchem/QA/tests/tce_ccsd_dplot/n2.densmat +end + +task tce energy + +dplot + TITLE DENSITY + LimitXYZ + -3.0 3.0 10 + -3.0 3.0 10 + -3.0 3.0 10 + spin total + gaussian + output /home/d3p975/codes/nwchem-svn/nwchem/QA/tests/tce_ccsd_dplot/dens_ccsd.cube + densmat /home/d3p975/codes/nwchem-svn/nwchem/QA/tests/tce_ccsd_dplot/n2.densmat +end + +task dplot