mirror of https://github.com/QMCPACK/qmcpack.git
Remove FD check in BsplineFunctor.
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@3584 e5b18d87-469d-4833-9cc0-8cdfa06e9491
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@ -1,8 +1,9 @@
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#GNU compilers
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IF(CMAKE_COMPILER_IS_GNUCXX)
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ADD_DEFINITIONS(-Drestrict=__restrict__ -DADD_ -DINLINE_ALL=inline)
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SET(CMAKE_CXX_FLAGS "-O6 -ftemplate-depth-60 -Drestrict=__restrict__ -fstrict-aliasing -funroll-all-loops -finline-limit=1000 -ffast-math -Wno-deprecated ")
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SET(CMAKE_C_FLAGS "-O3 -Drestrict=__restrict__ -fstrict-aliasing -funroll-all-loops -finline-limit=1000 -ffast-math -std=gnu99 -fomit-frame-pointer ")
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# SET(CMAKE_CXX_FLAGS "-O3 -ftemplate-depth-60 -Drestrict=__restrict__ -fstrict-aliasing -funroll-all-loops -finline-limit=1000 -ffast-math -Wno-deprecated ")
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SET(CMAKE_CXX_FLAGS "-g -O3 -ftemplate-depth-60 -Drestrict=__restrict__ -funroll-all-loops -finline-limit=1000 -Wno-deprecated ")
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SET(CMAKE_C_FLAGS "-O3 -Drestrict=__restrict__ -funroll-all-loops -finline-limit=1000 -std=gnu99 -fomit-frame-pointer ")
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IF(HAVE_POSIX_MEMALIGN)
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SET(CMAKE_TRY_GNU_CC_FLAGS "-mmmx")
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@ -15,19 +15,19 @@ SET(INTEL_COMPILER 1)
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ADD_DEFINITIONS(-DADD_ -DINLINE_ALL=inline -DMPICH_SKIP_MPICXX)
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#enable Interprocedural (IP) Optimizations
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#-ipo_obj force generation of real object files (requires -ipo)
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#SET(CMAKE_CXX_FLAGS "-restrict -unroll -fno-alias -O3 -Ob=1 -ansi -ipo -ipo_obj -cxxlib-icc")
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#SET(CMAKE_CC_FLAGS "-restrict -unroll -fno-alias -O3 -Ob=1 -ansi -ipo -ipo_obj")
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#SET(CMAKE_CXX_FLAGS "-restrict -unroll -fno-alias -g -ansi")
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#SET(CMAKE_CC_FLAGS "-restrict -unroll -fno-alias -g -ansi")
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#SET(CMAKE_CXX_FLAGS "-restrict -unroll -fno-alias -O3 -cxxlib-icc")
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#SET(CMAKE_CXX_FLAGS "-restrict -unroll -fno-alias -O3 -ansi -fno-fnalias -ivdep_parallel -Ob=2")
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#SET(CMAKE_CXX_FLAGS "-restrict -unroll -fno-alias -O3 -ivdep_parallel -Ob=2")
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#SET(CMAKE_CXX_FLAGS "-restrict -unroll -fno-alias -O3 -Ob=2 -qp")
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#SET(CMAKE_CXX_FLAGS "-restrict -unroll -fno-alias -O3 -Ob=2 -cxxlib-icc")
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#SET(CMAKE_CXX_FLAGS "-restrict -unroll -fno-alias -O3")
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#SET(CMAKE_CXX_FLAGS "-unroll -O3 -Ob=1 -ansi -ipo -ipo_obj -cxxlib-icc")
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#SET(CMAKE_CC_FLAGS " -unroll -O3 -Ob=1 -ansi -ipo -ipo_obj")
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#SET(CMAKE_CXX_FLAGS " -unroll -g -ansi")
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#SET(CMAKE_CC_FLAGS " -unroll -g -ansi")
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#SET(CMAKE_CXX_FLAGS " -unroll -O3 -cxxlib-icc")
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#SET(CMAKE_CXX_FLAGS " -unroll -O3 -ansi -fno-fnalias -ivdep_parallel -Ob=2")
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#SET(CMAKE_CXX_FLAGS " -unroll -O3 -ivdep_parallel -Ob=2")
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#SET(CMAKE_CXX_FLAGS " -unroll -O3 -Ob=2 -qp")
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#SET(CMAKE_CXX_FLAGS " -unroll -O3 -Ob=2 -cxxlib-icc")
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#SET(CMAKE_CXX_FLAGS " -unroll -O3")
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# common options for intel compilers
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SET(INTEL_OPTS "-g -restrict -unroll -fno-alias -O3 -ip")
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SET(INTEL_OPTS "-g -restrict -unroll -O3 -ip")
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IF(${CMAKE_SYSTEM_PROCESSOR} MATCHES "i386")
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SET(CMAKE_CXX_FLAGS "${INTEL_OPTS}")
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@ -80,7 +80,6 @@ namespace qmcplusplus {
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ZeroVarianceForce::Return_t
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ZeroVarianceForce::evaluate(ParticleSet& P)
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{
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RealType lapl = Sum(P.L) + Dot(P.G, P.G);
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for (int ion=0; ion < Nnuc; ion++) {
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GradType grad = Psi.evalGradSource(P, Ions, ion, grad_grad_psi, lapl_grad_psi);
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for (int dim=0; dim < OHMMS_DIM; dim++)
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@ -349,6 +349,12 @@ namespace qmcplusplus {
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Phi->evaluateGradSource (P, FirstIndex, LastIndex, source, iat,
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grad_source_psiM, grad_grad_source_psiM,
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grad_lapl_source_psiM);
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// HACK HACK HACK
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// Phi->evaluate(P, FirstIndex, LastIndex, psiM, dpsiM, d2psiM);
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// LogValue=InvertWithLog(psiM.data(),NumPtcls,NumOrbitals,
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// WorkSpace.data(),Pivot.data(),PhaseValue);
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// Compute matrices
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phi_alpha_Minv = 0.0; grad_phi_Minv = 0.0;
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lapl_phi_Minv = 0.0; grad_phi_alpha_Minv = 0.0;
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@ -202,16 +202,16 @@ namespace qmcplusplus {
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inline real_type
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evaluate(real_type r, real_type& dudr, real_type& d2udr2, real_type &d3udr3) {
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if (r >= cutoff_radius) {
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dudr = d2udr2 = 0.0;
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dudr = d2udr2 = d3udr3 = 0.0;
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return 0.0;
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}
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real_type eps = 1.0e-5;
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// real_type eps = 1.0e-5;
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// real_type dudr_FD = (evaluate(r+eps)-evaluate(r-eps))/(2.0*eps);
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// real_type d2udr2_FD = (evaluate(r+eps)+evaluate(r-eps)-2.0*evaluate(r))/(eps*eps);
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real_type d3udr3_FD = (-1.0*evaluate(r+1.0*eps)
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+2.0*evaluate(r+0.5*eps)
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-2.0*evaluate(r-0.5*eps)
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+1.0*evaluate(r-1.0*eps))/(eps*eps*eps);
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// real_type d3udr3_FD = (-1.0*evaluate(r+1.0*eps)
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// +2.0*evaluate(r+0.5*eps)
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// -2.0*evaluate(r-0.5*eps)
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// +1.0*evaluate(r-1.0*eps))/(eps*eps*eps);
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r *= DeltaRInv;
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real_type ipart, t;
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@ -245,10 +245,9 @@ namespace qmcplusplus {
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// cerr << "Error in BsplineFunction: r = " << r << " d2udr2 = " << dudr
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// << " d2udr2_FD = " << d2udr2_FD << " rcut = " << cutoff_radius << endl;
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if (std::fabs(d3udr3_FD-d3udr3) > 1.0e-4)
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cerr << "Error in BsplineFunction: r = " << r << " d3udr3 = " << dudr
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<< " d3udr3_FD = " << d3udr3_FD << " rcut = " << cutoff_radius << endl;
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// if (std::fabs(d3udr3_FD-d3udr3) > 1.0e-4)
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// cerr << "Error in BsplineFunction: r = " << r << " d3udr3 = " << dudr
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// << " d3udr3_FD = " << d3udr3_FD << " rcut = " << cutoff_radius << endl;
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return
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(SplineCoefs[i+0]*(A[ 0]*tp[0] + A[ 1]*tp[1] + A[ 2]*tp[2] + A[ 3]*tp[3])+
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