Merged in geoOptFixSegFault (pull request #582)

knikhil1995 · knikhil1995 · commit d14b6e051c44 · 2024-04-15T18:02:00.000Z
Fix segfault in GeoOpt

Approved-by: Sambit Das
diff --git a/src/dft/initBoundaryConditions.cc b/src/dft/initBoundaryConditions.cc
@@ -406,7 +406,8 @@ namespace dftfe
           std::min(d_dftParamsPtr->chebyWfcBlockSize, d_numEigenValues);
 
         d_basisOperationsPtrDevice->createScratchMultiVectors(1, 3);
-        d_basisOperationsPtrDevice->createScratchMultiVectors(BVec, 2);
+        d_basisOperationsPtrDevice->createScratchMultiVectors(
+          BVec, d_dftParamsPtr->overlapComputeCommunCheby ? 4 : 2);
       }
 #endif
 

Original file line number	Diff line number	Diff line change
`@@ -406,7 +406,8 @@ namespace dftfe`
`406`	`406`	`std::min(d_dftParamsPtr->chebyWfcBlockSize, d_numEigenValues);`
`407`	`407`
`408`	`408`	`d_basisOperationsPtrDevice->createScratchMultiVectors(1, 3);`
`409`		`- d_basisOperationsPtrDevice->createScratchMultiVectors(BVec, 2);`
	`409`	`+ d_basisOperationsPtrDevice->createScratchMultiVectors(`
	`410`	`+ BVec, d_dftParamsPtr->overlapComputeCommunCheby ? 4 : 2);`
`410`	`411`	`}`
`411`	`412`	`#endif`
`412`	`413`