Add test for MVP ReplicatedMatrix

tests/CMakeLists.txt

@@ -517,6 +517,13 @@ add_test(NAME testMVP
          ${CMAKE_CURRENT_SOURCE_DIR}/MVP/mvp.cfg
          ${CMAKE_CURRENT_SOURCE_DIR}/MVP/coords.in
          ${CMAKE_CURRENT_SOURCE_DIR}/../potentials)
+add_test(NAME testMVPReplicated
+         COMMAND ${PYTHON_EXECUTABLE} ${CMAKE_CURRENT_SOURCE_DIR}/MVP/test.py
+         ${MPIEXEC} ${MPIEXEC_NUMPROC_FLAG} 4 ${MPIEXEC_PREFLAGS}
+         ${CMAKE_CURRENT_BINARY_DIR}/../src/mgmol-opt
+         ${CMAKE_CURRENT_SOURCE_DIR}/MVPReplicated/mvp.cfg
+         ${CMAKE_CURRENT_SOURCE_DIR}/MVP/coords.in
+         ${CMAKE_CURRENT_SOURCE_DIR}/../potentials)
 add_test(NAME testMVPmix
          COMMAND ${PYTHON_EXECUTABLE} ${CMAKE_CURRENT_SOURCE_DIR}/MVPmix/test.py
          ${MPIEXEC} ${MPIEXEC_NUMPROC_FLAG} 4 ${MPIEXEC_PREFLAGS}

tests/MVP/mvp.cfg

@@ -19,14 +19,15 @@ type=QUENCH
 [Quench]
 solver=PSD
 max_steps=300
-atol=1.e-7
+atol=2.e-7
 ortho_freq=10
 [Orbitals]
 nempty=10
 initial_type=random
 temperature=300.
 [ProjectedMatrices]
 solver=exact
+replicated=false
 [DensityMatrix]
 solver=MVP
 nb_inner_it=2

tests/MVPReplicated/mvp.cfg

@@ -0,0 +1,35 @@
+verbosity=2
+xcFunctional=LDA
+FDtype=4th
+[Mesh]
+nx=32
+ny=32
+nz=32
+[Domain]
+ox=0.
+oy=0.
+oz=0.
+lx=15.3
+ly=15.3
+lz=15.3
+[Potentials]
+pseudopotential=pseudo.Al_LDA_FHI
+[Run]
+type=QUENCH
+[Quench]
+solver=PSD
+max_steps=300
+atol=2.e-7
+ortho_freq=10
+[Orbitals]
+nempty=10
+initial_type=random
+temperature=300.
+[ProjectedMatrices]
+solver=exact
+replicated=true
+[DensityMatrix]
+solver=MVP
+nb_inner_it=2
+[Restart]
+output_level=2