From 1949afc6c323ec9e0367c4ba887742bbf5e4f0af Mon Sep 17 00:00:00 2001
From: Seung Whan Chung <seung.chung@austin.utexas.edu>
Date: Mon, 7 Oct 2024 15:56:44 -0700
Subject: [PATCH] added rom ion test in ci workflow.

---
 .github/workflows/ci.yml                      |  8 ++-
 tests/ROM/test_rom_poisson/carbyne.ion.cfg    | 63 +++++++++++++++++++
 .../{carbyne.cfg => carbyne.poisson.cfg}      |  0
 3 files changed, 70 insertions(+), 1 deletion(-)
 create mode 100644 tests/ROM/test_rom_poisson/carbyne.ion.cfg
 rename tests/ROM/test_rom_poisson/{carbyne.cfg => carbyne.poisson.cfg} (100%)

diff --git a/.github/workflows/ci.yml b/.github/workflows/ci.yml
index 5e94113f..3e91e1af 100644
--- a/.github/workflows/ci.yml
+++ b/.github/workflows/ci.yml
@@ -49,7 +49,13 @@ jobs:
             cd ${GITHUB_WORKSPACE}/tests/ROM/test_rom_poisson
             ln -s ${GITHUB_WORKSPACE}/build/src/mgmol-rom .
             ln -s ${GITHUB_WORKSPACE}/potentials/* .
-            mpirun -n 3 --oversubscribe ./mgmol-rom -c carbyne.cfg -i carbyne.in
+            mpirun -n 3 --oversubscribe ./mgmol-rom -c carbyne.poisson.cfg -i carbyne.in
+      - name: test ROM ion density evaluation
+        run: |
+            cd ${GITHUB_WORKSPACE}/tests/ROM/test_rom_poisson
+            ln -s ${GITHUB_WORKSPACE}/build/src/mgmol-rom .
+            ln -s ${GITHUB_WORKSPACE}/potentials/* .
+            mpirun -n 3 --oversubscribe ./mgmol-rom -c carbyne.ion.cfg -i carbyne.in
   # code-style:
   #   runs-on: ubuntu-latest
   #   needs: [docker-image]
diff --git a/tests/ROM/test_rom_poisson/carbyne.ion.cfg b/tests/ROM/test_rom_poisson/carbyne.ion.cfg
new file mode 100644
index 00000000..d98232ad
--- /dev/null
+++ b/tests/ROM/test_rom_poisson/carbyne.ion.cfg
@@ -0,0 +1,63 @@
+verbosity=2
+xcFunctional=PBE
+FDtype=4th
+[Mesh]
+nx= 96
+ny= 96
+nz= 192
+[Domain]
+ox= -10.
+oy= -10.
+oz= -20.
+lx= 20.
+ly= 20.
+lz= 40.
+[Poisson]
+FDtype=4th
+#max_steps_initial=99
+#max_steps=99
+[Potentials]
+pseudopotential=pseudo.H_ONCV_PBE_SG15
+pseudopotential=pseudo.C_ONCV_PBE_SG15
+[Run]
+#type=QUENCH
+type=MD
+[Quench]
+#solver=PR
+max_steps=300
+atol=1.e-8
+[MD]
+num_steps=3000
+dt=40.
+print_interval=1
+[Orbitals]
+initial_type=Fourier
+nempty=10
+temperature=300.
+[ProjectedMatrices]
+solver=exact
+[DensityMatrix]
+solver=MVP
+nb_inner_it=1
+
+[Thermostat]
+type=Langevin
+temperature=300.
+relax_time=1000.
+
+[Restart]
+#input_filename=init_cond_144proc
+#input_level=4
+output_level=4
+interval=1
+
+[ROM]
+stage=test_ion
+
+[ROM.offline]
+restart_filefmt=case-300K/snapshot%05d
+restart_min_idx=800
+restart_max_idx=1999
+basis_file=basis_300K_2/test_300K
+variable=potential
+
diff --git a/tests/ROM/test_rom_poisson/carbyne.cfg b/tests/ROM/test_rom_poisson/carbyne.poisson.cfg
similarity index 100%
rename from tests/ROM/test_rom_poisson/carbyne.cfg
rename to tests/ROM/test_rom_poisson/carbyne.poisson.cfg