Merge pull request #86 from RMGDFT/develop

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RMGDFT · May 21, 2023 · dd6217e · dd6217e
2 parents a84b6d5 + 873d8be
commit dd6217e
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Showing 3 changed files with 4 additions and 4 deletions.
diff --git a/CMakeCPackOptions.cmake.in b/CMakeCPackOptions.cmake.in
@@ -3,7 +3,7 @@ set(CPACK_GENERATOR "RPM")
 
 set(CPACK_PACKAGE_VERSION_MAJOR "5")
 set(CPACK_PACKAGE_VERSION_MINOR "3")
-set(CPACK_PACKAGE_VERSION_PATCH "0")
+set(CPACK_PACKAGE_VERSION_PATCH "1")
 set(COMPLETE_VERSION ${CPACK_PACKAGE_VERSION_MAJOR}.${CPACK_PACKAGE_VERSION_MINOR}.${CPACK_PACKAGE_VERSION_PATCH})
 set(CPACK_PACKAGE_NAME "rmg")
 set(CPACK_PACKAGE_RELEASE 1)

diff --git a/CMakeLists.txt b/CMakeLists.txt
@@ -806,7 +806,7 @@ set(CPACK_GENERATOR "RPM")
 
 set(CPACK_PACKAGE_VERSION_MAJOR "5")
 set(CPACK_PACKAGE_VERSION_MINOR "3")
-set(CPACK_PACKAGE_VERSION_PATCH "0")
+set(CPACK_PACKAGE_VERSION_PATCH "1")
 set(COMPLETE_VERSION ${CPACK_PACKAGE_VERSION_MAJOR}.${CPACK_PACKAGE_VERSION_MINOR}.${CPACK_PACKAGE_VERSION_PATCH})
 set(CPACK_PACKAGE_NAME "rmg")
 set(CPACK_PACKAGE_RELEASE 1)

diff --git a/RMG/Common/Init.cpp b/RMG/Common/Init.cpp
@@ -225,10 +225,10 @@ template <typename OrbitalType> void Init (double * vh, double * rho, double * r
     }
     else
     {
-        if((ct.subdiag_driver == SUBDIAG_SCALAPACK) || (ct.subdiag_driver == SUBDIAG_ELPA))
+        if(((ct.subdiag_driver == SUBDIAG_SCALAPACK) || (ct.subdiag_driver == SUBDIAG_ELPA)) && !ct.xc_is_hybrid)
             InitGpuMallocHost((size_t)(ct.scalapack_block_factor+4)*(size_t)ct.init_states*sizeof(OrbitalType)); 
         else
-            InitGpuMallocHost((size_t)4*(size_t)ct.max_states*(size_t)ct.max_states*sizeof(OrbitalType)); 
+            InitGpuMallocHost((size_t)4*(size_t)ct.init_states*(size_t)ct.init_states*sizeof(OrbitalType)); 
     }
 
     // Wavefunctions are actually stored here