From 785af78093eb25ad1a4230084f5c0f4ee6b43394 Mon Sep 17 00:00:00 2001 From: Francois Gygi Date: Fri, 8 May 2020 08:19:13 -0700 Subject: [PATCH] Add test/siatom test of custom occupation numbers --- test/siatom/Makefile | 7 +++++++ test/siatom/Si_VBC_LDA-1.0.xml | 1 + test/siatom/sample.xsd | 1 + test/siatom/species.xsd | 1 + test/siatom/test.i | 13 +++++++++++++ 5 files changed, 23 insertions(+) create mode 100644 test/siatom/Makefile create mode 120000 test/siatom/Si_VBC_LDA-1.0.xml create mode 120000 test/siatom/sample.xsd create mode 120000 test/siatom/species.xsd create mode 100644 test/siatom/test.i diff --git a/test/siatom/Makefile b/test/siatom/Makefile new file mode 100644 index 0000000..fff19be --- /dev/null +++ b/test/siatom/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/siatom/Si_VBC_LDA-1.0.xml b/test/siatom/Si_VBC_LDA-1.0.xml new file mode 120000 index 0000000..aa77341 --- /dev/null +++ b/test/siatom/Si_VBC_LDA-1.0.xml @@ -0,0 +1 @@ +../potentials/Si_VBC_LDA-1.0.xml \ No newline at end of file diff --git a/test/siatom/sample.xsd b/test/siatom/sample.xsd new file mode 120000 index 0000000..ddbc33c --- /dev/null +++ b/test/siatom/sample.xsd @@ -0,0 +1 @@ +../../xml/sample.xsd \ No newline at end of file diff --git a/test/siatom/species.xsd b/test/siatom/species.xsd new file mode 120000 index 0000000..e4d7822 --- /dev/null +++ b/test/siatom/species.xsd @@ -0,0 +1 @@ +../../xml/species.xsd \ No newline at end of file diff --git a/test/siatom/test.i b/test/siatom/test.i new file mode 100644 index 0000000..8c80ecb --- /dev/null +++ b/test/siatom/test.i @@ -0,0 +1,13 @@ +# Si atom with custom occupation numbers +set cell 16 0 0 0 16 0 0 0 16 +species silicon Si_VBC_LDA-1.0.xml +atom Si silicon 0 0 0 +set ecut 6 +set nempty 2 +set occ 2 0.666666666 +set occ 3 0.666666666 +set occ 4 0.666666666 +randomize_wf +set wf_dyn JD +run 0 30 10 +save test.xml -- libgit2 0.26.0