mirror of https://github.com/QMCPACK/qmcpack.git
Adding a set of files for a single-particle orbital set using the einspline B-spline library.
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@2147 e5b18d87-469d-4833-9cc0-8cdfa06e9491
This commit is contained in:
Ken Esler
parent
1ffd1072e4
commit
74fa0a0a23
63
.project
63
.project
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@ -1,41 +1,46 @@
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<?xml version="1.0" encoding="UTF-8"?>
|
||||
<projectDescription>
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<name>qmcpack-dev</name>
|
||||
<name>qmcPACK</name>
|
||||
<comment></comment>
|
||||
<projects>
|
||||
</projects>
|
||||
<buildSpec>
|
||||
<buildCommand>
|
||||
<name>org.eclipse.cdt.make.core.makeBuilder</name>
|
||||
<triggers>clean,full,incremental,</triggers>
|
||||
<arguments>
|
||||
<dictionary>
|
||||
<key>org.eclipse.cdt.make.core.build.arguments</key>
|
||||
<value></value>
|
||||
<key>org.eclipse.cdt.make.core.enableAutoBuild</key>
|
||||
<value>false</value>
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||||
</dictionary>
|
||||
<dictionary>
|
||||
<key>org.eclipse.cdt.make.core.useDefaultBuildCmd</key>
|
||||
<value>true</value>
|
||||
</dictionary>
|
||||
<dictionary>
|
||||
<key>org.eclipse.cdt.core.errorOutputParser</key>
|
||||
<value>org.eclipse.cdt.core.MakeErrorParser;org.eclipse.cdt.core.GCCErrorParser;org.eclipse.cdt.core.GASErrorParser;org.eclipse.cdt.core.GLDErrorParser;org.eclipse.cdt.core.VCErrorParser;</value>
|
||||
</dictionary>
|
||||
<dictionary>
|
||||
<key>org.eclipse.cdt.make.core.environment</key>
|
||||
<key>org.eclipse.cdt.make.core.build.arguments</key>
|
||||
<value></value>
|
||||
</dictionary>
|
||||
<dictionary>
|
||||
<key>org.eclipse.cdt.make.core.enableAutoBuild</key>
|
||||
<value>true</value>
|
||||
</dictionary>
|
||||
<dictionary>
|
||||
<key>org.eclipse.cdt.make.core.build.target.inc</key>
|
||||
<value>all</value>
|
||||
</dictionary>
|
||||
<dictionary>
|
||||
<key>org.eclipse.cdt.make.core.enableFullBuild</key>
|
||||
<value>true</value>
|
||||
</dictionary>
|
||||
<dictionary>
|
||||
<key>org.eclipse.cdt.make.core.enabledIncrementalBuild</key>
|
||||
<value>true</value>
|
||||
</dictionary>
|
||||
<dictionary>
|
||||
<key>org.eclipse.cdt.make.core.append_environment</key>
|
||||
<value>true</value>
|
||||
</dictionary>
|
||||
<dictionary>
|
||||
<key>org.eclipse.cdt.make.core.build.target.full</key>
|
||||
<value>clean all</value>
|
||||
</dictionary>
|
||||
<dictionary>
|
||||
<key>org.eclipse.cdt.make.core.build.target.auto</key>
|
||||
<value>all</value>
|
||||
</dictionary>
|
||||
<dictionary>
|
||||
<key>org.eclipse.cdt.make.core.build.location</key>
|
||||
<value>${container_loc}/${project_path}/build</value>
|
||||
|
|
@ -44,30 +49,30 @@
|
|||
<key>org.eclipse.cdt.make.core.build.command</key>
|
||||
<value>${container_loc}/${project_path}/build.sh</value>
|
||||
</dictionary>
|
||||
<dictionary>
|
||||
<key>org.eclipse.cdt.make.core.stopOnError</key>
|
||||
<value>false</value>
|
||||
</dictionary>
|
||||
<dictionary>
|
||||
<key>org.eclipse.cdt.make.core.environment</key>
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||||
<value></value>
|
||||
</dictionary>
|
||||
<dictionary>
|
||||
<key>org.eclipse.cdt.make.core.build.target.clean</key>
|
||||
<value>clean</value>
|
||||
</dictionary>
|
||||
<dictionary>
|
||||
<key>org.eclipse.cdt.make.core.build.target.inc</key>
|
||||
<value>all</value>
|
||||
</dictionary>
|
||||
<dictionary>
|
||||
<key>org.eclipse.cdt.make.core.enableCleanBuild</key>
|
||||
<value>true</value>
|
||||
</dictionary>
|
||||
<dictionary>
|
||||
<key>org.eclipse.cdt.make.core.append_environment</key>
|
||||
<key>org.eclipse.cdt.make.core.enableFullBuild</key>
|
||||
<value>true</value>
|
||||
</dictionary>
|
||||
<dictionary>
|
||||
<key>org.eclipse.cdt.make.core.useDefaultBuildCmd</key>
|
||||
<value>false</value>
|
||||
</dictionary>
|
||||
<dictionary>
|
||||
<key>org.eclipse.cdt.make.core.build.target.auto</key>
|
||||
<value>all</value>
|
||||
</dictionary>
|
||||
<dictionary>
|
||||
<key>org.eclipse.cdt.make.core.stopOnError</key>
|
||||
<value>false</value>
|
||||
</dictionary>
|
||||
</arguments>
|
||||
</buildCommand>
|
||||
<buildCommand>
|
||||
|
|
|
|||
|
|
@ -0,0 +1,132 @@
|
|||
## FindPkgConfig.cmake
|
||||
## by Albert Strasheim <http://students . ee . sun . ac . za/~albert/>
|
||||
## and Alex Brooks (a.brooks at acfr . usyd . edu . au)
|
||||
##
|
||||
## This module finds packages using pkg-config, which retrieves
|
||||
## information about packages from special metadata files.
|
||||
##
|
||||
## See http://www . freedesktop . org/Software/pkgconfig/
|
||||
##
|
||||
## -------------------------------------------------------------------
|
||||
##
|
||||
## Usage:
|
||||
##
|
||||
## INCLUDE( ${CMAKE_ROOT}/Modules/FindPkgConfig.cmake)
|
||||
##
|
||||
## IF ( CMAKE_PKGCONFIG_EXECUTABLE )
|
||||
##
|
||||
## # Find all the librtk stuff with pkg-config
|
||||
## PKGCONFIG( "librtk >= 2.0" HAVE_RTK RTK_INCLUDE_DIRS RTK_DEFINES RTK_LINK_DIRS RTK_LIBS )
|
||||
##
|
||||
## ELSE ( CMAKE_PKGCONFIG_EXECUTABLE )
|
||||
##
|
||||
## # Can't find pkg-config -- have to find librtk somehow else
|
||||
##
|
||||
## ENDIF ( CMAKE_PKGCONFIG_EXECUTABLE )
|
||||
##
|
||||
##
|
||||
## Notes:
|
||||
##
|
||||
## You can set the PKG_CONFIG_PATH environment variable to tell
|
||||
## pkg-config where to search for .pc files. See pkg-config(1) for
|
||||
## more information.
|
||||
##
|
||||
#
|
||||
# FIXME: IF(WIN32) pkg-config --msvc-syntax ENDIF(WIN32) ???
|
||||
#
|
||||
# FIXME: Parsing of pkg-config output is specific to gnu-style flags
|
||||
#
|
||||
|
||||
FIND_PROGRAM(CMAKE_PKGCONFIG_EXECUTABLE pkg-config)
|
||||
MARK_AS_ADVANCED(CMAKE_PKGCONFIG_EXECUTABLE)
|
||||
|
||||
########################################
|
||||
|
||||
MACRO(PKGCONFIG_PARSE_FLAGS FLAGS INCLUDES DEFINES)
|
||||
|
||||
#MESSAGE("DEBUG: FLAGS: ${FLAGS}")
|
||||
|
||||
STRING(REGEX MATCHALL "-I[^ ]*" ${INCLUDES} "${FLAGS}")
|
||||
STRING(REGEX REPLACE "-I" "" ${INCLUDES} "${${INCLUDES}}")
|
||||
#MESSAGE("DEBUG: INCLUDES: ${${INCLUDES}}")
|
||||
|
||||
STRING(REGEX REPLACE "-I[^ ]*" "" ${DEFINES} "${FLAGS}")
|
||||
#MESSAGE("DEBUG: DEFINES: ${${DEFINES}}")
|
||||
|
||||
ENDMACRO(PKGCONFIG_PARSE_FLAGS)
|
||||
|
||||
########################################
|
||||
|
||||
MACRO(PKGCONFIG_PARSE_LIBS LIBS LINKDIRS LINKLIBS)
|
||||
|
||||
#MESSAGE("DEBUG: LIBS: ${LIBS}")
|
||||
|
||||
STRING(REGEX MATCHALL "-L[^ ]*" ${LINKDIRS} "${LIBS}")
|
||||
STRING(REGEX REPLACE "-L" "" ${LINKDIRS} "${${LINKDIRS}}")
|
||||
#MESSAGE("DEBUG: LINKDIRS: ${${LINKDIRS}}")
|
||||
|
||||
STRING(REGEX MATCHALL "-l[^ ]*" ${LINKLIBS} "${LIBS}")
|
||||
STRING(REGEX REPLACE "-l" "" ${LINKLIBS} "${${LINKLIBS}}")
|
||||
#MESSAGE("DEBUG: LINKLIBS: ${${LINKLIBS}}")
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||||
|
||||
ENDMACRO(PKGCONFIG_PARSE_LIBS)
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||||
|
||||
########################################
|
||||
|
||||
MACRO(PKGCONFIG LIBRARY FOUND INCLUDE_DIRS DEFINES LINKDIRS LINKLIBS)
|
||||
|
||||
SET(${FOUND} 0)
|
||||
|
||||
MESSAGE("-- Looking for ${LIBRARY}")
|
||||
|
||||
IF(CMAKE_PKGCONFIG_EXECUTABLE)
|
||||
# MESSAGE("DEBUG: pkg-config executable found")
|
||||
|
||||
EXEC_PROGRAM(${CMAKE_PKGCONFIG_EXECUTABLE}
|
||||
ARGS "'${LIBRARY}'"
|
||||
OUTPUT_VARIABLE PKGCONFIG_OUTPUT
|
||||
RETURN_VALUE PKGCONFIG_RETURN)
|
||||
|
||||
IF(NOT PKGCONFIG_RETURN)
|
||||
|
||||
# set C_FLAGS and CXX_FLAGS
|
||||
EXEC_PROGRAM(${CMAKE_PKGCONFIG_EXECUTABLE}
|
||||
ARGS "--cflags '${LIBRARY}'"
|
||||
OUTPUT_VARIABLE CMAKE_PKGCONFIG_C_FLAGS)
|
||||
|
||||
#SET(CMAKE_PKGCONFIG_CXX_FLAGS "${CMAKE_PKGCONFIG_C_FLAGS}")
|
||||
PKGCONFIG_PARSE_FLAGS( "${CMAKE_PKGCONFIG_C_FLAGS}" ${INCLUDE_DIRS} ${DEFINES} )
|
||||
|
||||
# set LIBRARIES
|
||||
EXEC_PROGRAM(${CMAKE_PKGCONFIG_EXECUTABLE}
|
||||
ARGS "--libs '${LIBRARY}'"
|
||||
OUTPUT_VARIABLE CMAKE_PKGCONFIG_LIBRARIES)
|
||||
PKGCONFIG_PARSE_LIBS ( "${CMAKE_PKGCONFIG_LIBRARIES}" ${LINKDIRS} ${LINKLIBS} )
|
||||
|
||||
SET(${FOUND} 1)
|
||||
MESSAGE("-- Looking for ${LIBRARY} -- found")
|
||||
|
||||
ELSE(NOT PKGCONFIG_RETURN)
|
||||
MESSAGE("-- Looking for ${LIBRARY} -- not found")
|
||||
|
||||
SET(CMAKE_PKGCONFIG_C_FLAGS "")
|
||||
SET(CMAKE_PKGCONFIG_CXX_FLAGS "")
|
||||
SET(CMAKE_PKGCONFIG_LIBRARIES "")
|
||||
SET(${INCLUDE_DIRS} "")
|
||||
SET(${DEFINES} "")
|
||||
SET(${LINKDIRS} "")
|
||||
SET(${LINKLIBS} "")
|
||||
|
||||
ENDIF(NOT PKGCONFIG_RETURN)
|
||||
|
||||
ELSE(CMAKE_PKGCONFIG_EXECUTABLE)
|
||||
MESSAGE("-- pkg-config executable NOT FOUND")
|
||||
ENDIF(CMAKE_PKGCONFIG_EXECUTABLE)
|
||||
|
||||
#MESSAGE("Have ${LIBRARY} : ${${FOUND}}")
|
||||
#MESSAGE("${LIBRARY} include dirs: ${${INCLUDE_DIRS}}")
|
||||
#MESSAGE("${LIBRARY} defines : ${${DEFINES}}")
|
||||
#MESSAGE("${LIBRARY} link dirs : ${${LINKDIRS}}")
|
||||
#MESSAGE("${LIBRARY} link libs : ${${LINKLIBS}}")
|
||||
|
||||
ENDMACRO(PKGCONFIG)
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||||
|
|
@ -147,8 +147,19 @@ INCLUDE(${PROJECT_CMAKE}/FindLibxml2.cmake)
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|||
INCLUDE(${PROJECT_CMAKE}/FindLapack.cmake)
|
||||
INCLUDE(${PROJECT_CMAKE}/FindHDF5.cmake)
|
||||
INCLUDE(${PROJECT_CMAKE}/FindBoost.cmake)
|
||||
INCLUDE(${PROJECT_CMAKE}/FindPkgConfig.cmake)
|
||||
#INCLUDE(${PROJECT_CMAKE}/FindFFTW.cmake)
|
||||
|
||||
IF ( CMAKE_PKGCONFIG_EXECUTABLE )
|
||||
# Find all the librtk stuff with pkg-config
|
||||
PKGCONFIG( "einspline >= 0.7" HAVE_EINSPLINE EINSPLINE_INCLUDE_DIRS EINSPLINE_DEFINES EINSPLINE_LINK_DIRS EINSPLINE_LIBS )
|
||||
INCLUDE_DIRECTORIES(${EINSPLINE_INCLUDE_DIRS})
|
||||
ADD_DEFINITIONS (${EINSPLINE_DEFINES})
|
||||
ELSE ( CMAKE_PKGCONFIG_EXECUTABLE )
|
||||
# Can't find pkg-config -- have to find libeinspline somehow else
|
||||
ENDIF ( CMAKE_PKGCONFIG_EXECUTABLE )
|
||||
|
||||
|
||||
IF(QMC_MPI)
|
||||
IF(MPIP_PROFILE)
|
||||
LINK_LIBRARIES("/usr/apps/tools/mpip/lib/cmpi/libmpiP.a")
|
||||
|
|
|
|||
|
|
@ -39,6 +39,8 @@ SET(FERMION_SRCS
|
|||
MolecularOrbitals/STOBuilder.cpp
|
||||
MolecularOrbitals/GTOBuilder.cpp
|
||||
MolecularOrbitals/NGOBuilder.cpp
|
||||
EinsplineSet.h
|
||||
EinsplineSet.cpp
|
||||
)
|
||||
|
||||
IF(QMC_COMPLEX)
|
||||
|
|
|
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|
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@ -0,0 +1,149 @@
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|||
//////////////////////////////////////////////////////////////////
|
||||
// (c) Copyright 2006- by Jeongnim Kim and Ken Esler //
|
||||
//////////////////////////////////////////////////////////////////
|
||||
//////////////////////////////////////////////////////////////////
|
||||
// National Center for Supercomputing Applications & //
|
||||
// Materials Computation Center //
|
||||
// University of Illinois, Urbana-Champaign //
|
||||
// Urbana, IL 61801 //
|
||||
// e-mail: jnkim@ncsa.uiuc.edu //
|
||||
// Tel: 217-244-6319 (NCSA) 217-333-3324 (MCC) //
|
||||
// //
|
||||
// Supported by //
|
||||
// National Center for Supercomputing Applications, UIUC //
|
||||
// Materials Computation Center, UIUC //
|
||||
//////////////////////////////////////////////////////////////////
|
||||
|
||||
#ifndef QMCPLUSPLUS_EINSPLINE_ORB_H
|
||||
#define QMCPLUSPLUS_EINSPLINE_ORB_H
|
||||
|
||||
#include <einspline/bspline.h>
|
||||
#include "Configuration.h"
|
||||
|
||||
namespace qmcplusplus {
|
||||
|
||||
template<typename T, int N>
|
||||
class EinsplineOrb : public QMCTraits
|
||||
{
|
||||
public:
|
||||
PosType Center;
|
||||
RealType Radius;
|
||||
|
||||
inline void evaluate (PosType r, T &psi);
|
||||
inline void evaluate (PosType r, T &psi, TinyVector<T,N> &grad, T &lapl);
|
||||
inline void evaluate (PosType r, T &psi, TinyVector<T,N> &grad,
|
||||
Tensor<T,N> &hess);
|
||||
};
|
||||
|
||||
|
||||
|
||||
template<>
|
||||
class EinsplineOrb<double,2> : public QMCTraits
|
||||
{
|
||||
public:
|
||||
PosType Center;
|
||||
RealType Radius;
|
||||
UBspline_2d_d *Spline;
|
||||
|
||||
inline void evaluate (PosType r, double &psi)
|
||||
{
|
||||
eval_UBspline_2d_d (Spline, r[0], r[1], &psi);
|
||||
}
|
||||
inline void evaluate (PosType r, double &psi, TinyVector<double,2> &grad,
|
||||
double &lapl)
|
||||
{
|
||||
eval_UBspline_2d_d_vgl (Spline, r[0], r[1], &psi, &(grad[0]), &lapl);
|
||||
}
|
||||
inline void evaluate (PosType r, double &psi, TinyVector<double,2> &grad,
|
||||
Tensor<double,2> &hess)
|
||||
{
|
||||
eval_UBspline_2d_d_vgh (Spline, r[0], r[1], &psi, &(grad[0]), &(hess(0,0)));
|
||||
}
|
||||
};
|
||||
|
||||
template<>
|
||||
class EinsplineOrb<complex<double>,2> : public QMCTraits
|
||||
{
|
||||
public:
|
||||
PosType Center;
|
||||
RealType Radius;
|
||||
UBspline_2d_z *Spline;
|
||||
|
||||
inline void evaluate (PosType r, complex<double> &psi)
|
||||
{
|
||||
eval_UBspline_2d_z (Spline, r[0], r[1], &psi);
|
||||
}
|
||||
inline void evaluate (PosType r, complex<double> &psi,
|
||||
TinyVector<complex<double>,3> &grad,
|
||||
complex<double> &lapl)
|
||||
{
|
||||
eval_UBspline_2d_z_vgl (Spline, r[0], r[1],
|
||||
&psi, &(grad[0]), &lapl);
|
||||
}
|
||||
inline void evaluate (PosType r, complex<double> &psi,
|
||||
TinyVector<complex<double>,2> &grad,
|
||||
Tensor<complex<double>,2> &hess)
|
||||
{
|
||||
eval_UBspline_2d_z_vgh (Spline, r[0], r[1],
|
||||
&psi, &(grad[0]), &(hess(0,0)));
|
||||
}
|
||||
};
|
||||
|
||||
|
||||
|
||||
template<>
|
||||
class EinsplineOrb<double,3> : public QMCTraits
|
||||
{
|
||||
public:
|
||||
PosType Center;
|
||||
RealType Radius;
|
||||
UBspline_3d_d *Spline;
|
||||
|
||||
inline void evaluate (PosType r, double &psi)
|
||||
{
|
||||
eval_UBspline_3d_d (Spline, r[0], r[1], r[2], &psi);
|
||||
}
|
||||
inline void evaluate (PosType r, double &psi, TinyVector<double,3> &grad,
|
||||
double &lapl)
|
||||
{
|
||||
eval_UBspline_3d_d_vgl (Spline, r[0], r[1], r[2],
|
||||
&psi, &(grad[0]), &lapl);
|
||||
}
|
||||
inline void evaluate (PosType r, double &psi, TinyVector<double,3> &grad,
|
||||
Tensor<double,3> &hess)
|
||||
{
|
||||
eval_UBspline_3d_d_vgh (Spline, r[0], r[1], r[2],
|
||||
&psi, &(grad[0]), &(hess(0,0)));
|
||||
}
|
||||
};
|
||||
|
||||
template<>
|
||||
class EinsplineOrb<complex<double>,3> : public QMCTraits
|
||||
{
|
||||
public:
|
||||
PosType Center;
|
||||
RealType Radius;
|
||||
UBspline_3d_z *Spline;
|
||||
|
||||
inline void evaluate (PosType r, complex<double> &psi)
|
||||
{
|
||||
eval_UBspline_3d_z (Spline, r[0], r[1], r[2], &psi);
|
||||
}
|
||||
inline void evaluate (PosType r, complex<double> &psi,
|
||||
TinyVector<complex<double>,3> &grad,
|
||||
complex<double> &lapl)
|
||||
{
|
||||
eval_UBspline_3d_z_vgl (Spline, r[0], r[1], r[2],
|
||||
&psi, &(grad[0]), &lapl);
|
||||
}
|
||||
inline void evaluate (PosType r, complex<double> &psi,
|
||||
TinyVector<complex<double>,3> &grad,
|
||||
Tensor<complex<double>,3> &hess)
|
||||
{
|
||||
eval_UBspline_3d_z_vgh (Spline, r[0], r[1], r[2],
|
||||
&psi, &(grad[0]), &(hess(0,0)));
|
||||
}
|
||||
};
|
||||
}
|
||||
|
||||
#endif
|
||||
|
|
@ -0,0 +1,85 @@
|
|||
//////////////////////////////////////////////////////////////////
|
||||
// (c) Copyright 2006- by Jeongnim Kim and Ken Esler //
|
||||
//////////////////////////////////////////////////////////////////
|
||||
//////////////////////////////////////////////////////////////////
|
||||
// National Center for Supercomputing Applications & //
|
||||
// Materials Computation Center //
|
||||
// University of Illinois, Urbana-Champaign //
|
||||
// Urbana, IL 61801 //
|
||||
// e-mail: jnkim@ncsa.uiuc.edu //
|
||||
// Tel: 217-244-6319 (NCSA) 217-333-3324 (MCC) //
|
||||
// //
|
||||
// Supported by //
|
||||
// National Center for Supercomputing Applications, UIUC //
|
||||
// Materials Computation Center, UIUC //
|
||||
//////////////////////////////////////////////////////////////////
|
||||
|
||||
#include "QMCWaveFunctions/EinsplineSet.h"
|
||||
|
||||
namespace qmcplusplus {
|
||||
EinsplineSetBase::UnitCellType
|
||||
EinsplineSetBase::GetLattice()
|
||||
{
|
||||
|
||||
}
|
||||
|
||||
void
|
||||
EinsplineSetBase::resetParameters(VarRegistry<RealType>& vlist)
|
||||
{
|
||||
}
|
||||
|
||||
void
|
||||
EinsplineSetBase::resetTargetParticleSet(ParticleSet& e)
|
||||
{
|
||||
}
|
||||
|
||||
void
|
||||
EinsplineSetBase:: setOrbitalSetSize(int norbs)
|
||||
{
|
||||
}
|
||||
|
||||
void
|
||||
EinsplineSetExtended::evaluate (const ParticleSet& P, int iat,
|
||||
ValueVector_t& psi)
|
||||
{
|
||||
|
||||
}
|
||||
|
||||
void
|
||||
EinsplineSetExtended::evaluate (const ParticleSet& P, int iat,
|
||||
ValueVector_t& psi, GradVector_t& dpsi,
|
||||
ValueVector_t& d2psi)
|
||||
{
|
||||
}
|
||||
|
||||
void
|
||||
EinsplineSetExtended::evaluate (const ParticleSet& P, int first, int last,
|
||||
ValueMatrix_t& logdet, GradMatrix_t& dlogdet,
|
||||
ValueMatrix_t& d2logdet)
|
||||
{
|
||||
|
||||
}
|
||||
|
||||
void
|
||||
EinsplineSetLocalized::evaluate (const ParticleSet& P, int iat,
|
||||
ValueVector_t& psi)
|
||||
{
|
||||
|
||||
}
|
||||
|
||||
void
|
||||
EinsplineSetLocalized::evaluate (const ParticleSet& P, int iat,
|
||||
ValueVector_t& psi, GradVector_t& dpsi,
|
||||
ValueVector_t& d2psi)
|
||||
{
|
||||
|
||||
}
|
||||
|
||||
void
|
||||
EinsplineSetLocalized::evaluate (const ParticleSet& P, int first, int last,
|
||||
ValueMatrix_t& logdet, GradMatrix_t& dlogdet,
|
||||
ValueMatrix_t& d2logdet)
|
||||
{
|
||||
|
||||
}
|
||||
}
|
||||
|
|
@ -0,0 +1,97 @@
|
|||
//////////////////////////////////////////////////////////////////
|
||||
// (c) Copyright 2006- by Jeongnim Kim and Ken Esler //
|
||||
//////////////////////////////////////////////////////////////////
|
||||
//////////////////////////////////////////////////////////////////
|
||||
// National Center for Supercomputing Applications & //
|
||||
// Materials Computation Center //
|
||||
// University of Illinois, Urbana-Champaign //
|
||||
// Urbana, IL 61801 //
|
||||
// e-mail: jnkim@ncsa.uiuc.edu //
|
||||
// Tel: 217-244-6319 (NCSA) 217-333-3324 (MCC) //
|
||||
// //
|
||||
// Supported by //
|
||||
// National Center for Supercomputing Applications, UIUC //
|
||||
// Materials Computation Center, UIUC //
|
||||
//////////////////////////////////////////////////////////////////
|
||||
|
||||
#ifndef QMCPLUSPLUS_EINSPLINE_SET_H
|
||||
#define QMCPLUSPLUS_EINSPLINE_SET_H
|
||||
|
||||
#include <einspline/bspline.h>
|
||||
#include "Configuration.h"
|
||||
#include "QMCWaveFunctions/BasisSetBase.h"
|
||||
#include "QMCWaveFunctions/SPOSetBase.h"
|
||||
#include "Optimize/VarList.h"
|
||||
#include "QMCWaveFunctions/EinsplineOrb.h"
|
||||
|
||||
|
||||
namespace qmcplusplus {
|
||||
class EinsplineSetBase : public SPOSetBase
|
||||
{
|
||||
protected:
|
||||
//////////////////////
|
||||
// Type definitions //
|
||||
//////////////////////
|
||||
typedef CrystalLattice<RealType,OHMMS_DIM> UnitCellType;
|
||||
|
||||
///////////
|
||||
// Flags //
|
||||
///////////
|
||||
/// True if all Lattice is diagonal, i.e. 90 degree angles
|
||||
bool Orthorhombic;
|
||||
/// True if we are using localize orbitals
|
||||
bool Localized;
|
||||
/// True if we are tiling the primitive cell
|
||||
bool Tiling;
|
||||
|
||||
//////////////////////////
|
||||
// Lattice and geometry //
|
||||
//////////////////////////
|
||||
TinyVector<int,3> TileFactor;
|
||||
UnitCellType SuperLattice, PrimLattice, PrimLatticeInv;
|
||||
/// The "Twist" variables are in reduced coords, i.e. from 0 to1.
|
||||
/// The "k" variables are in Cartesian coordinates.
|
||||
PosType TwistVector, kVector;
|
||||
/// metric tensor to handle generic unitcell
|
||||
Tensor<RealType,OHMMS_DIM> GGt;
|
||||
|
||||
/////////////////////
|
||||
// Orbital storage //
|
||||
/////////////////////
|
||||
/// Store the orbital objects. Using template class allows us to
|
||||
/// avoid making separate real and complex versions of this class.
|
||||
std::vector<EinsplineOrb<ValueType,OHMMS_DIM> > Orbitals;
|
||||
|
||||
public:
|
||||
UnitCellType GetLattice();
|
||||
|
||||
void resetParameters(VarRegistry<RealType>& vlist);
|
||||
void resetTargetParticleSet(ParticleSet& e);
|
||||
void setOrbitalSetSize(int norbs);
|
||||
};
|
||||
|
||||
class EinsplineSetExtended : public EinsplineSetBase
|
||||
{
|
||||
public:
|
||||
void evaluate(const ParticleSet& P, int iat, ValueVector_t& psi);
|
||||
void evaluate(const ParticleSet& P, int iat,
|
||||
ValueVector_t& psi, GradVector_t& dpsi, ValueVector_t& d2psi);
|
||||
void evaluate(const ParticleSet& P, int first, int last,
|
||||
ValueMatrix_t& logdet, GradMatrix_t& dlogdet,
|
||||
ValueMatrix_t& d2logdet);
|
||||
};
|
||||
|
||||
|
||||
class EinsplineSetLocalized : public EinsplineSetBase
|
||||
{
|
||||
public:
|
||||
void evaluate(const ParticleSet& P, int iat, ValueVector_t& psi);
|
||||
void evaluate(const ParticleSet& P, int iat,
|
||||
ValueVector_t& psi, GradVector_t& dpsi, ValueVector_t& d2psi);
|
||||
void evaluate(const ParticleSet& P, int first, int last,
|
||||
ValueMatrix_t& logdet, GradMatrix_t& dlogdet,
|
||||
ValueMatrix_t& d2logdet);
|
||||
};
|
||||
|
||||
}
|
||||
#endif
|
||||
Loading…
Reference in New Issue