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Merge branch 'remove-ParticleBase' of https://xgitlab.cels.anl.gov/QMCPACK/qmcpack-dev into remove-ParticleBase

This commit is contained in:
jnkim 2017-09-29 09:31:06 -07:00
parent fcab547fe4 cef573c604
commit c20f1c9c1b
2 changed files with 21 additions and 28 deletions
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48
src/QMCWaveFunctions/CMakeLists.txt
View File

@ -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 AND ENABLE_SOA)
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)

1
src/QMCWaveFunctions/PlaneWave/PWOrbitalSet.cpp
View File

@ -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;
}