From 027052942d46cc420aff66cddc1ed12be160040e Mon Sep 17 00:00:00 2001
From: Ye Luo <yeluo@anl.gov>
Date: Thu, 28 Sep 2017 18:18:03 -0500
Subject: [PATCH 1/2] Fix complex builds. Enable USE_MULTIQUINTIC.

---
 src/QMCWaveFunctions/CMakeLists.txt           | 48 ++++++++-----------
 .../PlaneWave/PWOrbitalSet.cpp                |  1 -
 src/QMCWaveFunctions/lcao/LCAOrbitalBuilder.h |  2 +-
 3 files changed, 22 insertions(+), 29 deletions(-)

diff --git a/src/QMCWaveFunctions/CMakeLists.txt b/src/QMCWaveFunctions/CMakeLists.txt
index f457e95c7..f739201f2 100644
--- a/src/QMCWaveFunctions/CMakeLists.txt
+++ b/src/QMCWaveFunctions/CMakeLists.txt
@@ -90,8 +90,10 @@ IF(OHMMS_DIM MATCHES 3)
     MolecularOrbitals/GTOBuilder.cpp
     MolecularOrbitals/NGOBuilder.cpp
     MolecularOrbitals/BsplineAOBuilder.cpp
-    lcao/LCAOrbitalBuilder.cpp
     )
+  IF(NOT QMC_COMPLEX AND ENABLE_SOA)
+    SET(FERMION_SRCS ${FERMION_SRCS} lcao/LCAOrbitalBuilder.cpp)
+  ENDIF(NOT QMC_COMPLEX)
 
   IF(QMC_CUDA)
     SET(FERMION_SRCS ${FERMION_SRCS}
@@ -141,37 +143,29 @@ IF(OHMMS_DIM MATCHES 3)
 
   ENDIF(HAVE_EINSPLINE)
 
-  #  IF(QMC_BUILD_LEVEL GREATER 1)
-  #
-      SET(FERMION_SRCS ${FERMION_SRCS}
-  #      Bspline3DSetBase.cpp
-  #      Bspline3DSet.cpp
-  #      Bspline3DSetTrunc.cpp
-  #      TricubicBsplineSetBuilder.cpp
-  #      TricubicBsplineSetBuilder.1.cpp
-  #      TricubicBsplineSetBuilder.2.cpp
-        PlaneWave/PWBasis.cpp
-        PlaneWave/PWParameterSet.cpp
-        PlaneWave/PWOrbitalBuilder.cpp
-        )
-     IF(QMC_COMPLEX)
-       SET(FERMION_SRCS ${FERMION_SRCS}
-        PlaneWave/PWOrbitalSet.cpp
-       )
-     ELSE()
-       SET(FERMION_SRCS ${FERMION_SRCS}
-        PlaneWave/PWRealOrbitalSet.cpp
-       )
-     ENDIF(QMC_COMPLEX)
-  #  ENDIF(QMC_BUILD_LEVEL GREATER 1)
+  # plane wave SPO
+  SET(FERMION_SRCS ${FERMION_SRCS}
+    PlaneWave/PWBasis.cpp
+    PlaneWave/PWParameterSet.cpp
+    PlaneWave/PWOrbitalBuilder.cpp
+    )
+  IF(QMC_COMPLEX)
+    SET(FERMION_SRCS ${FERMION_SRCS}
+      PlaneWave/PWOrbitalSet.cpp
+    )
+  ELSE()
+    SET(FERMION_SRCS ${FERMION_SRCS}
+      PlaneWave/PWRealOrbitalSet.cpp
+    )
+  ENDIF(QMC_COMPLEX)
 
   #only experimental version
   IF(QMC_BUILD_LEVEL GREATER 2)
-   IF(NOT QMC_COMPLEX) 
-   SET(FERMION_SRCS ${FERMION_SRCS}
+    IF(NOT QMC_COMPLEX)
+    SET(FERMION_SRCS ${FERMION_SRCS}
       AGPDeterminant.cpp AGPDeterminantBuilder.cpp
       )
-  ENDIF(NOT QMC_COMPLEX)
+    ENDIF(NOT QMC_COMPLEX)
   ENDIF(QMC_BUILD_LEVEL GREATER 2)
 
 ENDIF(OHMMS_DIM MATCHES 3)
diff --git a/src/QMCWaveFunctions/PlaneWave/PWOrbitalSet.cpp b/src/QMCWaveFunctions/PlaneWave/PWOrbitalSet.cpp
index 12756ecb3..2cb108b06 100644
--- a/src/QMCWaveFunctions/PlaneWave/PWOrbitalSet.cpp
+++ b/src/QMCWaveFunctions/PlaneWave/PWOrbitalSet.cpp
@@ -58,7 +58,6 @@ void PWOrbitalSet::resize(PWBasisPtr bset, int nbands, bool cleanup)
   BasisSetSize=myBasisSet->NumPlaneWaves;
   C.resize(OrbitalSetSize,BasisSetSize);
   Temp.resize(OrbitalSetSize,PW_MAXINDEX);
-  t_logpsi.resize(OrbitalSetSize, OrbitalSetSize);
   app_log() << "  PWOrbitalSet::resize OrbitalSetSize =" << OrbitalSetSize << " BasisSetSize = " << BasisSetSize << std::endl;
 }
 
diff --git a/src/QMCWaveFunctions/lcao/LCAOrbitalBuilder.h b/src/QMCWaveFunctions/lcao/LCAOrbitalBuilder.h
index 0045d561d..fa04091a2 100644
--- a/src/QMCWaveFunctions/lcao/LCAOrbitalBuilder.h
+++ b/src/QMCWaveFunctions/lcao/LCAOrbitalBuilder.h
@@ -19,7 +19,7 @@
 #define QMCPLUSPLUS_LCAO_ORBITAL_BUILDER_H
 
 //testing multiquintic
-//#define USE_MULTIQUINTIC
+#define USE_MULTIQUINTIC
 
 #include "QMCWaveFunctions/BasisSetBase.h"
 #include "QMCWaveFunctions/lcao/NGFunctor.h"

From cef573c6044504e78334155016aa48336b123f00 Mon Sep 17 00:00:00 2001
From: Ye Luo <yeluo@anl.gov>
Date: Thu, 28 Sep 2017 18:20:35 -0500
Subject: [PATCH 2/2] Fix cmake error.

---
 src/QMCWaveFunctions/CMakeLists.txt | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/src/QMCWaveFunctions/CMakeLists.txt b/src/QMCWaveFunctions/CMakeLists.txt
index f739201f2..457b15540 100644
--- a/src/QMCWaveFunctions/CMakeLists.txt
+++ b/src/QMCWaveFunctions/CMakeLists.txt
@@ -93,7 +93,7 @@ IF(OHMMS_DIM MATCHES 3)
     )
   IF(NOT QMC_COMPLEX AND ENABLE_SOA)
     SET(FERMION_SRCS ${FERMION_SRCS} lcao/LCAOrbitalBuilder.cpp)
-  ENDIF(NOT QMC_COMPLEX)
+  ENDIF(NOT QMC_COMPLEX AND ENABLE_SOA)
 
   IF(QMC_CUDA)
     SET(FERMION_SRCS ${FERMION_SRCS}