Merge pull request QMCPACK#4816 from rcclay/complex_orb_opt_fix

Backend Bug and Build Fixes for RotatedSPOs when QMC_COMPLEX=1
rcclay · Nov 21, 2023 · 27c8838 · 27c8838
2 parents 33d8b76 + 7adcae6
commit 27c8838
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Showing 10 changed files with 445 additions and 201 deletions.
diff --git a/src/Platforms/CPU/BLAS.hpp b/src/Platforms/CPU/BLAS.hpp
@@ -627,6 +627,43 @@ struct LAPACK
     sgeev(jobvl, jobvr, n, a, lda, alphar, alphai, vl, ldvl, vr, ldvr, work, lwork, info);
   }
 
+  inline static void geev(char* jobvl,
+                          char* jobvr,
+                          int* n,
+                          std::complex<double>* a,
+                          int* lda,
+                          std::complex<double>* alpha,
+                          std::complex<double>* vl,
+                          int* ldvl,
+                          std::complex<double>* vr,
+                          int* ldvr,
+                          std::complex<double>* work,
+                          int* lwork,
+                          double* rwork,
+                          int* info)
+  {
+    zgeev(jobvl, jobvr, n, a, lda, alpha, vl, ldvl, vr, ldvr, work, lwork, rwork, info);
+  }
+
+  inline static void geev(char* jobvl,
+                          char* jobvr,
+                          int* n,
+                          std::complex<float>* a,
+                          int* lda,
+                          std::complex<float>* alpha,
+                          std::complex<float>* vl,
+                          int* ldvl,
+                          std::complex<float>* vr,
+                          int* ldvr,
+                          std::complex<float>* work,
+                          int* lwork,
+                          float* rwork,
+                          int* info)
+  {
+    cgeev(jobvl, jobvr, n, a, lda, alpha, vl, ldvl, vr, ldvr, work, lwork, rwork, info);
+  }
+
+
   inline static void ggev(char* jobvl,
                           char* jobvr,
                           int* n,

diff --git a/src/Platforms/CPU/Blasf.h b/src/Platforms/CPU/Blasf.h
@@ -65,6 +65,8 @@
 #define zgesvd zgesvd_
 #define dgeev dgeev_
 #define sgeev sgeev_
+#define zgeev zgeev_
+#define cgeev cgeev_
 #define dggev dggev_
 #define sggev sggev_
 #define dger dger_
@@ -454,6 +456,36 @@ extern "C"
              int* LWORK,
              int* INFO);
 
+  void zgeev(char* JOBVL,
+             char* JOBVR,
+             int* N,
+             std::complex<double>* A,
+             int* LDA,
+             std::complex<double>* ALPHA,
+             std::complex<double>* VL,
+             int* LDVL,
+             std::complex<double>* VR,
+             int* LDVR,
+             std::complex<double>* WORK,
+             int* LWORK,
+             double* RWORK,
+             int* INFO);
+
+  void cgeev(char* JOBVL,
+             char* JOBVR,
+             int* N,
+             std::complex<float>* A,
+             int* LDA,
+             std::complex<float>* ALPHA,
+             std::complex<float>* VL,
+             int* LDVL,
+             std::complex<float>* VR,
+             int* LDVR,
+             std::complex<float>* WORK,
+             int* LWORK,
+             float* RWORK,
+             int* INFO);
+
   void dggev(char* JOBVL,
              char* JOBVR,
              int* N,

diff --git a/src/QMCWaveFunctions/CMakeLists.txt b/src/QMCWaveFunctions/CMakeLists.txt
@@ -37,11 +37,8 @@ set(WFBASE_SRCS
     HarmonicOscillator/SHOSet.cpp
     HarmonicOscillator/SHOSetBuilder.cpp
     ExampleHeBuilder.cpp
-    ExampleHeComponent.cpp)
-
-if(NOT QMC_COMPLEX)
-  set(WFBASE_SRCS ${WFBASE_SRCS} RotatedSPOs.cpp)
-endif(NOT QMC_COMPLEX)
+    ExampleHeComponent.cpp
+    RotatedSPOs.cpp)
 
 if(QMC_COMPLEX)
   set(WFBASE_SRCS ${WFBASE_SRCS} SpinorSet.cpp)