add real-space RMG converter to convert4qmc (#3351)

* started adding RMG to convert4qmc

* replace raw pointer with std::unique_ptr for RMGParser in convert4qmc

* clang-format

* updated docs for RMG converter

* change supertwist handling in RMG converter

* added tests for RMG converter

* removed larger rmg converter test

* added spin-polarized RMG converter test

* add override for two RMGParser functions

* added RMG ctest (WIP)

* cleaned up RMG tests

* shortened rmg vmc test

* added rmg-diamond reference vals

* minor cleanup

* minor cleanup of cmake for RMG

Co-authored-by: Paul R. C. Kent <kentpr@ornl.gov>

CMake/FindRMG.cmake

@@ -0,0 +1,12 @@
+# Locate rmg-cpu 
+# Take RMG_BIN as hint for location
+
+find_program(RMG_CPU_EXE rmg-cpu HINTS ${RMG_BIN})
+
+set(RMG_FOUND FALSE)
+if(RMG_CPU_EXE)
+  MESSAGE(STATUS "RMG_CPU_EXE=${RMG_CPU_EXE}")
+  set(RMG_FOUND TRUE)
+endif()
+
+mark_as_advanced(RMG_CPU_EXE RMG_FOUND)

CMake/ctest_script.cmake

@@ -170,6 +170,10 @@ if(DEFINED QE_BIN)
   set(CTEST_OPTIONS "${CTEST_OPTIONS};-DQE_BIN='${QE_BIN}'")
 endif()
 
+if(DEFINED RMG_BIN)
+  set(CTEST_OPTIONS "${CTEST_OPTIONS};-DRMG_BIN='${RMG_BIN}'")
+endif()
+
 if(DEFINED QMC_CUDA)
   set(CTEST_OPTIONS "${CTEST_OPTIONS};-DQMC_CUDA=${QMC_CUDA}")
 endif()

CMake/run_rmg.cmake

@@ -0,0 +1,110 @@
+# functions for RMG workflow test
+
+if(QMC_NO_SLOW_CUSTOM_TESTING_COMMANDS)
+  function(ADD_RMG_TEST)
+
+  endfunction()
+  function(RUN_RMG_TEST)
+
+  endfunction()
+else(QMC_NO_SLOW_CUSTOM_TESTING_COMMANDS)
+
+  function(
+      ADD_RMG_TEST
+      TESTNAME
+      NPROCS
+      NTHREADS
+      TEST_BINARY
+      WORKDIR
+      TEST_INPUT)
+    #if(HAVE_MPI)
+    #  add_test(NAME ${TESTNAME} COMMAND ${MPIEXEC_EXECUTABLE} ${MPIEXEC_NUMPROC_FLAG} ${NPROCS} ${MPIEXEC_PREFLAGS}
+    #                                    ${TEST_BINARY} ${TEST_INPUT})
+    #else(HAVE_MPI)
+      add_test(NAME ${TESTNAME} COMMAND ${TEST_BINARY} ${TEST_INPUT})
+      #endif(HAVE_MPI)
+    set_tests_properties(
+      ${TESTNAME}
+      PROPERTIES ENVIRONMENT
+      "OMP_NUM_THREADS=${NTHREADS};RMG_NUM_THREADS=${NTHREADS}"
+                 PROCESSORS
+                 ${NPROCS}
+                 PROCESSOR_AFFINITY
+                 TRUE
+                 WORKING_DIRECTORY
+                 ${WORKDIR})
+    set_property(
+      TEST ${TESTNAME}
+      APPEND
+      PROPERTY LABELS "converter;rmg")
+  endfunction()
+
+  function(
+      ADD_RMG_CONVERT_TEST
+      TESTNAME
+      PREFIX
+      WORKDIR
+      TEST_INPUT)
+    add_test(NAME ${TESTNAME} COMMAND $<TARGET_FILE:convert4qmc> -rmg ${TEST_INPUT} -prefix ${PREFIX})
+    set_tests_properties(
+      ${TESTNAME}
+      PROPERTIES 
+                 WORKING_DIRECTORY
+                 ${WORKDIR})
+    set_property(
+      TEST ${TESTNAME}
+      APPEND
+      PROPERTY LABELS "converter;rmg")
+  endfunction()
+
+  function(
+    RUN_RMG_TEST
+    BASE_NAME
+    SRC_DIR
+    NPROCS
+    NTHREADS
+    TEST_NAME)
+    set(FULL_NAME ${BASE_NAME}-np-${NPROCS})
+    set(${TEST_NAME}
+        ${FULL_NAME}
+        PARENT_SCOPE)
+    set(MY_WORKDIR ${CMAKE_CURRENT_BINARY_DIR}/${FULL_NAME})
+    message(VERBOSE "Adding test ${FULL_NAME}")
+    copy_directory("${SRC_DIR}" "${MY_WORKDIR}")
+    message("workdir: ${MY_WORKDIR}")
+    add_rmg_test(${FULL_NAME}-scf ${NPROCS} ${NTHREADS} ${RMG_CPU_EXE} ${MY_WORKDIR} input)
+    softlink_h5_rmg_waves(${FULL_NAME} ${BASE_NAME})
+    add_rmg_convert_test(${FULL_NAME}-rmg2qmc ${BASE_NAME} ${MY_WORKDIR} ${BASE_NAME}.h5)
+    set_tests_properties(${FULL_NAME}-rmg2qmc PROPERTIES DEPENDS ${FULL_NAME}-scf)
+
+  endfunction()
+
+endif(QMC_NO_SLOW_CUSTOM_TESTING_COMMANDS)
+
+function(SOFTLINK_H5_RMG_WAVES SOURCE PREFIX)
+  # set(${TEST_NAME}
+  #     "LINK_${SOURCE}_h5_Waves"
+  #     PARENT_SCOPE)
+    add_test(NAME LINK_${SOURCE}_h5_Waves COMMAND ${qmcpack_SOURCE_DIR}/tests/scripts/clean_and_link_h5.sh
+    ${SOURCE}/Waves/wave.out.h5 ${SOURCE}/${PREFIX}.h5)
+  set_tests_properties(LINK_${SOURCE}_h5_Waves PROPERTIES DEPENDS ${SOURCE}-scf)
+  set_property(TEST LINK_${SOURCE}_h5_Waves APPEND PROPERTY LABELS "rmg")
+endfunction()
+
+function(SOFTLINK_RMG_INPUT SOURCE TARGET PREFIX TEST_NAME)
+  set(${TEST_NAME}
+    "LINK_${SOURCE}_TO_${TARGET}"
+      PARENT_SCOPE)
+    add_test(NAME LINK_${SOURCE}_TO_${TARGET} COMMAND ${qmcpack_SOURCE_DIR}/tests/scripts/clean_and_link_h5.sh
+                 ${SOURCE}/${PREFIX}.h5 ${SOURCE}-${TARGET}/${PREFIX}.h5)
+               set_tests_properties(LINK_${SOURCE}_TO_${TARGET} PROPERTIES DEPENDS ${SOURCE}-scf)
+               set_property(TEST LINK_${SOURCE}_TO_${TARGET} APPEND PROPERTY LABELS "rmg")
+    add_test(NAME COPY_${SOURCE}_XML_TO_${TARGET} COMMAND 
+       bash -c "mkdir -p ${SOURCE}-${TARGET}; \
+                cp ${SOURCE}/${PREFIX}.structure.xml ${SOURCE}-${TARGET}/${PREFIX}.structure.xml ; \
+                cp ${SOURCE}/${PREFIX}.wfnoj.xml ${SOURCE}-${TARGET}/${PREFIX}.wfnoj.xml ; \
+                cp ${SOURCE}/*.qmcpp.xml ${SOURCE}-${TARGET}/")
+    set_tests_properties(COPY_${SOURCE}_XML_TO_${TARGET} PROPERTIES DEPENDS ${SOURCE}-scf)
+    set_property(TEST COPY_${SOURCE}_XML_TO_${TARGET} APPEND PROPERTY LABELS "rmg")
+endfunction()
+

CMakeLists.txt

@@ -1032,6 +1032,19 @@ if(NOT QMC_NO_SLOW_CUSTOM_TESTING_COMMANDS)
   endif(QE_FOUND)
 endif()
 
+#-------------------------------------------------------------------
+# Check if RMG executable available at RMG_BIN or on the PATH
+#-------------------------------------------------------------------
+if(NOT QMC_NO_SLOW_CUSTOM_TESTING_COMMANDS)
+  include("CMake/FindRMG.cmake")
+  if(RMG_FOUND)
+    message(STATUS "Found and using RMG (rmg-cpu) at ${RMG_CPU_EXE}")
+  else(RMG_FOUND)
+    message(
+      STATUS "Did not find RMG (rmg-cpu). RMG tests will not be run.")
+  endif(RMG_FOUND)
+endif()
+
 ######################################################################
 message(STATUS "Ready to parse QMCPACK source tree")
 ######################################################################

README.md

@@ -177,6 +177,7 @@ make -j 8
 
 ```
      QE_BIN              Location of Quantum Espresso binaries including pw2qmcpack.x
+     RMG_BIN             Location of RMG binary
      QMC_DATA            Specify data directory for QMCPACK performance and integration tests
      QMC_INCLUDE         Add extra include paths
      QMC_EXTRA_LIBS      Add extra link libraries

docs/additional_tools.rst

@@ -56,7 +56,7 @@ It is a small C++ executable that is built alongside the QMCPACK
 executable and can be found in ``build/bin``.
 
 To date, ``convert4qmc`` supports the following codes:
-GAMESS :cite:`schmidt93`, PySCF :cite:`Sun2018` and QP2 :cite:`QP2` natively, and NWCHEM :cite:`NWCHEM`, TURBOMOLE :cite:`TURBOMOLE`, PSI4 :cite:`PSI4`, CFOUR 2.0beta :cite:`CFOUR`, ORCA 3.X - 4.X :cite:`ORCA`, DALTON2016 :cite:`DALTON2016`, MOLPRO :cite:`MOLPRO`, DIRAC :cite:`DIRAC`, and QCHEM 4.X :cite:`QCHEM` through the molden2qmc converter (see :ref:`molden2qmc`).
+GAMESS :cite:`schmidt93`, PySCF :cite:`Sun2018` and QP2 :cite:`QP2` natively, and NWCHEM :cite:`NWCHEM`, TURBOMOLE :cite:`TURBOMOLE`, PSI4 :cite:`PSI4`, CFOUR 2.0beta :cite:`CFOUR`, ORCA 3.X - 4.X :cite:`ORCA`, DALTON2016 :cite:`DALTON2016`, MOLPRO :cite:`MOLPRO`, DIRAC :cite:`DIRAC`, RMG :cite:`RMG`, and QCHEM 4.X :cite:`QCHEM` through the molden2qmc converter (see :ref:`molden2qmc`).
 
 
 
@@ -71,7 +71,7 @@ General use of ``convert4qmc`` can be prompted by running with no options:
 
   Defaults : -gridtype log -first 1e-6 -last 100 -size 1001 -ci required -threshold 0.01 -TargetState 0 -prefix sample
 
-   convert [-gaussian|gamess|-orbitals|-dirac]
+   convert [-gaussian|gamess|-orbitals|-dirac|-rmg]
    filename
   [-nojastrow -hdf5 -prefix title -addCusp -production -NbImages NimageX NimageY NimageZ]
   [-psi_tag psi0 -ion_tag ion0 -gridtype log|log0|linear -first ri -last rf]
@@ -289,6 +289,8 @@ prefix ``Mysim`` and output files will be
   +-----------------+----------------------------------------------------------------------------+
   | ``-dirac``      | get spinors from DIRAC code                                                |
   +-----------------+----------------------------------------------------------------------------+
+  | ``-rmg``        | RMG code                                                                   |
+  +-----------------+----------------------------------------------------------------------------+
 
 Command line options
 ^^^^^^^^^^^^^^^^^^^^
@@ -693,6 +695,14 @@ Periodic boundary conditions with Gaussian orbitals from PySCF is fully supporte
 
   QMCPACK can use the output of DIRAC to run spin-orbit calculations using single-particle spinor wave functions for single-determinant calculations (DFT or closed-shell Dirac HF) or multideterminant complete open-shell configuration interaction (COSCI) wavefunctions. In the case of COSCI, the desired ground or excited state can be requested with ``-TargetState x``.
 
+- **RMG**
+
+  QMCPACK can use the HDF5 output of RMG DFT calculations. To generate this HDF5 output, set ``write_qmcpack_restart = "true"`` in the RMG input (file will be written to ``Waves/wave.out.h5``). ``convert4qmc`` will read the data from this HDF5 file and generate ``*.structure.xml``, ``*.wf{j,noj}.xml``, and ``*.qmc.in-wf{j,noj}.xml``. Pseudopotential files must be generated/moved manually by the user to ``X.qmcpp.xml``, where ``X`` is the appropriate element symbol (PP filename/path can be changed in the Hamiltonian section of ``*.qmc.in-wf{j,noj}.xml``).
+
+  ::
+
+    convert4qmc -rmg wave.out.h5
+
 .. _pw2qmcpack:
 
 pw2qmcpack.x

docs/bibs/additional_tools.bib

@@ -195,3 +195,6 @@ @Misc{DIRAC
       (available at \url{http://dx.doi.org/10.5281/zenodo.3572669}, 
       see also  \url{http://www.diracprogram.org})"}
 
+@Misc{RMG,
+      note = "{RMG}, a real space multigrid DFT code, \url{https://github.com/RMGDFT/rmgdft}"}
+

docs/installation.rst

@@ -29,8 +29,8 @@ are given in the referenced sections.
 
 #. Run the cmake configure step and build with make
    (:ref:`cmake` and :ref:`cmakequick`). Examples for common systems are given in :ref:`installexamples`. To activate workflow
-   tests for Quantum ESPRESSO or PYSCF, be sure to specify QE_BIN or ensure that the python modules are available when cmake is
-   run.
+   tests for Quantum ESPRESSO, RMG, or PYSCF, be sure to specify QE_BIN, RMG_BIN, or ensure that the python modules are
+   available when cmake is run.
 
 #. Run the tests to verify QMCPACK
    (:ref:`testing`).
@@ -326,6 +326,7 @@ the path to the source directory.
   ::
 
     QE_BIN                 Location of Quantum ESPRESSO binaries including pw2qmcpack.x
+    RMG_BIN                Location of RMG binary (rmg-cpu)
     QMC_DATA               Specify data directory for QMCPACK performance and integration tests
     QMC_INCLUDE            Add extra include paths
     QMC_EXTRA_LIBS         Add extra link libraries