From 6da804a16b1d73f769ac4ca49b8b584abb115b8e Mon Sep 17 00:00:00 2001 From: Francois Gygi Date: Wed, 6 Jan 2016 23:32:45 +0000 Subject: [PATCH] added oxygen dimer test git-svn-id: http://qboxcode.org/svn/qb/trunk@1776 cba15fb0-1239-40c8-b417-11db7ca47a34 --- test/o2gs/H_HSCV_PBE-1.0.xml | 1 + test/o2gs/Makefile | 7 +++++++ test/o2gs/O_HSCV_PBE-1.0.xml | 1 + test/o2gs/sample.xsd | 1 + test/o2gs/species.xsd | 1 + test/o2gs/test.i | 20 ++++++++++++++++++++ 6 files changed, 31 insertions(+) create mode 120000 test/o2gs/H_HSCV_PBE-1.0.xml create mode 100644 test/o2gs/Makefile create mode 120000 test/o2gs/O_HSCV_PBE-1.0.xml create mode 120000 test/o2gs/sample.xsd create mode 120000 test/o2gs/species.xsd create mode 100644 test/o2gs/test.i diff --git a/test/o2gs/H_HSCV_PBE-1.0.xml b/test/o2gs/H_HSCV_PBE-1.0.xml new file mode 120000 index 0000000..a95a69f --- /dev/null +++ b/test/o2gs/H_HSCV_PBE-1.0.xml @@ -0,0 +1 @@ +../potentials/H_HSCV_PBE-1.0.xml \ No newline at end of file diff --git a/test/o2gs/Makefile b/test/o2gs/Makefile new file mode 100644 index 0000000..fff19be --- /dev/null +++ b/test/o2gs/Makefile @@ -0,0 +1,7 @@ +include ../Makefile.inc +all: test.r +clean: + rm -f test.r test.xml + +test.r: test.i + $(QBOX_CMD) $^ > $@ diff --git a/test/o2gs/O_HSCV_PBE-1.0.xml b/test/o2gs/O_HSCV_PBE-1.0.xml new file mode 120000 index 0000000..e1855d9 --- /dev/null +++ b/test/o2gs/O_HSCV_PBE-1.0.xml @@ -0,0 +1 @@ +../potentials/O_HSCV_PBE-1.0.xml \ No newline at end of file diff --git a/test/o2gs/sample.xsd b/test/o2gs/sample.xsd new file mode 120000 index 0000000..ddbc33c --- /dev/null +++ b/test/o2gs/sample.xsd @@ -0,0 +1 @@ +../../xml/sample.xsd \ No newline at end of file diff --git a/test/o2gs/species.xsd b/test/o2gs/species.xsd new file mode 120000 index 0000000..e4d7822 --- /dev/null +++ b/test/o2gs/species.xsd @@ -0,0 +1 @@ +../../xml/species.xsd \ No newline at end of file diff --git a/test/o2gs/test.i b/test/o2gs/test.i new file mode 100644 index 0000000..55195fc --- /dev/null +++ b/test/o2gs/test.i @@ -0,0 +1,20 @@ +# Oxygen dimer +# triplet state +set cell 11 0 0 0 11 0 0 0 11 +species oxygen O_HSCV_PBE-1.0.xml +atom O1 oxygen 1.16 0 0 +atom O2 oxygen -1.16 0 0 +set nspin 2 +set delta_spin 1 +set nempty 4 +set ecut 70 +set wf_dyn JD +randomize_wf +run 0 40 5 +partial_charge O1 1.9 +partial_charge -spin 1 O1 1.9 +partial_charge -spin 2 O1 1.9 +partial_charge O2 1.9 +partial_charge -spin 1 O2 1.9 +partial_charge -spin 2 O2 1.9 +save test.xml -- libgit2 0.26.0