diff --git a/tests/CMakeLists.txt b/tests/CMakeLists.txt index 9fa70160..03dffc89 100644 --- a/tests/CMakeLists.txt +++ b/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} diff --git a/tests/MVP/mvp.cfg b/tests/MVP/mvp.cfg index 868e5703..28bca7e2 100644 --- a/tests/MVP/mvp.cfg +++ b/tests/MVP/mvp.cfg @@ -19,7 +19,7 @@ type=QUENCH [Quench] solver=PSD max_steps=300 -atol=1.e-7 +atol=2.e-7 ortho_freq=10 [Orbitals] nempty=10 @@ -27,6 +27,7 @@ initial_type=random temperature=300. [ProjectedMatrices] solver=exact +replicated=false [DensityMatrix] solver=MVP nb_inner_it=2 diff --git a/tests/MVPReplicated/mvp.cfg b/tests/MVPReplicated/mvp.cfg new file mode 100644 index 00000000..9978efa2 --- /dev/null +++ b/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