From 2b977cfc58804244b0d88c35e12ff9e6527a537a Mon Sep 17 00:00:00 2001 From: camelto2 Date: Fri, 28 Feb 2020 15:45:26 -0700 Subject: [PATCH 01/24] broken, but initial update of qmcfinite to new code --- src/QMCTools/CMakeLists.txt | 6 +- src/QMCTools/QMCFiniteSize/CMakeLists.txt | 0 src/QMCTools/QMCFiniteSize/CellParserBase.h | 30 + src/QMCTools/QMCFiniteSize/GridUtilities.h | 41 ++ src/QMCTools/QMCFiniteSize/QMCFiniteSize.cpp | 548 ++++++++++++++++++ src/QMCTools/QMCFiniteSize/QMCFiniteSize.h | 73 +++ src/QMCTools/QMCFiniteSize/README | 80 +++ src/QMCTools/QMCFiniteSize/SkParserASCII.cpp | 85 +++ src/QMCTools/QMCFiniteSize/SkParserASCII.h | 35 ++ src/QMCTools/QMCFiniteSize/SkParserBase.cpp | 135 +++++ src/QMCTools/QMCFiniteSize/SkParserBase.h | 64 ++ src/QMCTools/QMCFiniteSize/SkParserHDF5.h | 0 .../QMCFiniteSize/SkParserScalarDat.cpp | 124 ++++ .../QMCFiniteSize/SkParserScalarDat.h | 33 ++ src/QMCTools/qmcfinitesize.cpp | 104 ++++ 15 files changed, 1357 insertions(+), 1 deletion(-) create mode 100644 src/QMCTools/QMCFiniteSize/CMakeLists.txt create mode 100644 src/QMCTools/QMCFiniteSize/CellParserBase.h create mode 100644 src/QMCTools/QMCFiniteSize/GridUtilities.h create mode 100644 src/QMCTools/QMCFiniteSize/QMCFiniteSize.cpp create mode 100644 src/QMCTools/QMCFiniteSize/QMCFiniteSize.h create mode 100644 src/QMCTools/QMCFiniteSize/README create mode 100644 src/QMCTools/QMCFiniteSize/SkParserASCII.cpp create mode 100644 src/QMCTools/QMCFiniteSize/SkParserASCII.h create mode 100644 src/QMCTools/QMCFiniteSize/SkParserBase.cpp create mode 100644 src/QMCTools/QMCFiniteSize/SkParserBase.h create mode 100644 src/QMCTools/QMCFiniteSize/SkParserHDF5.h create mode 100644 src/QMCTools/QMCFiniteSize/SkParserScalarDat.cpp create mode 100644 src/QMCTools/QMCFiniteSize/SkParserScalarDat.h create mode 100644 src/QMCTools/qmcfinitesize.cpp diff --git a/src/QMCTools/CMakeLists.txt b/src/QMCTools/CMakeLists.txt index 0d6755ed0f..c0d489fa68 100644 --- a/src/QMCTools/CMakeLists.txt +++ b/src/QMCTools/CMakeLists.txt @@ -34,13 +34,17 @@ SET(MOSRCS GamesFMOParser.cpp QPParser.cpp LCAOHDFParser.cpp + QMCFiniteSize/QMCFiniteSize.cpp + QMCFiniteSize/SkParserBase.cpp + QMCFiniteSize/SkParserASCII.cpp + QMCFiniteSize/SkParserScalarDat.cpp ) # create libmocommon ADD_LIBRARY(mocommon ${MOSRCS}) TARGET_LINK_LIBRARIES(mocommon PUBLIC qmcbase) -set(QTOOLS convert4qmc qmc-extract-eshdf-kvectors) +set(QTOOLS convert4qmc qmc-extract-eshdf-kvectors qmcfinitesize) FOREACH(p ${QTOOLS}) ADD_EXECUTABLE(${p} ${p}.cpp) diff --git a/src/QMCTools/QMCFiniteSize/CMakeLists.txt b/src/QMCTools/QMCFiniteSize/CMakeLists.txt new file mode 100644 index 0000000000..e69de29bb2 diff --git a/src/QMCTools/QMCFiniteSize/CellParserBase.h b/src/QMCTools/QMCFiniteSize/CellParserBase.h new file mode 100644 index 0000000000..b246241164 --- /dev/null +++ b/src/QMCTools/QMCFiniteSize/CellParserBase.h @@ -0,0 +1,30 @@ +////////////////////////////////////////////////////////////////////////////////////// +// This file is distributed under the University of Illinois/NCSA Open Source License. +// See LICENSE file in top directory for details. +// +// Copyright (c) 2016 Jeongnim Kim and QMCPACK developers. +// +// File developed by: Jordan E. Vincent, University of Illinois at Urbana-Champaign +// Jeongnim Kim, jeongnim.kim@gmail.com, University of Illinois at Urbana-Champaign +// Jeremy McMinnis, jmcminis@gmail.com, University of Illinois at Urbana-Champaign +// Miguel Morales, moralessilva2@llnl.gov, Lawrence Livermore National Laboratory +// Anouar Benali, benali@anl.gov, Argonne National Laboratory +// Mark A. Berrill, berrillma@ornl.gov, Oak Ridge National Laboratory +// +// File created by: Jordan E. Vincent, University of Illinois at Urbana-Champaign +////////////////////////////////////////////////////////////////////////////////////// +#ifndef QMCFINITESIZE_CELL_PARSER_H +#define QMCFINITESIZE_CELL_PARSER_H +using namespace qmcplusplus; + +class CellParserBase +{ + public: + CellParserBase(); + ~CellParserBase(); + + virtual bool put(char* fname); + + private: +}; +#endif diff --git a/src/QMCTools/QMCFiniteSize/GridUtilities.h b/src/QMCTools/QMCFiniteSize/GridUtilities.h new file mode 100644 index 0000000000..3010868c8e --- /dev/null +++ b/src/QMCTools/QMCFiniteSize/GridUtilities.h @@ -0,0 +1,41 @@ +#ifndef GRID_UTILITIES_H +#define GRID_UTILITIES_H + +#include +#include +#include "Configuration.h" + +namespace qmcplusplus +{ + +typedef QMCTraits::PosType PosType; +typedef QMCTraits::RealType RealType; +typedef QMCTraits::IndexType IndexType; + +void get_gridinfo_from_posgrid(const std::vector& posgridlist, //list of grid points + const IndexType& axis, //the axis to get grid info. 0=x, 1=y,etc + RealType& lx, //the lower bound of grid (aka "left"). + RealType& rx, //the upper bound (aka "right") + RealType& dx, // the grid spacing + IndexType& Nx) // the number of grid points +{ + vector kx; + kx.resize(posgridlist.size()); + + for(IndexType i=0; i::iterator it; + + std::sort(kx.begin(),kx.end()); + + it=std::unique(kx.begin(),kx.end()); + + lx=*(kx.begin()); + rx=*(it-1); + Nx=it-kx.begin(); + dx=(rx-lx)/RealType(Nx-1); +} + +} +#endif diff --git a/src/QMCTools/QMCFiniteSize/QMCFiniteSize.cpp b/src/QMCTools/QMCFiniteSize/QMCFiniteSize.cpp new file mode 100644 index 0000000000..91324fef91 --- /dev/null +++ b/src/QMCTools/QMCFiniteSize/QMCFiniteSize.cpp @@ -0,0 +1,548 @@ +#include "QMCTools/QMCFiniteSize/QMCFiniteSize.h" +#include "OhmmsData/AttributeSet.h" +#include "QMCWaveFunctions/OrbitalBuilderBase.h" +#include +#include +#include "Configuration.h" +#include "einspline/bspline_eval_d.h" +#include "einspline/nubspline_eval_d.h" +#include "einspline/nugrid.h" +#include "einspline/nubspline_create.h" + +namespace qmcplusplus +{ + +QMCFiniteSize::QMCFiniteSize(): +skparser(NULL),ptclPool(NULL),myRcut(0.0),myConst(0.0),P(NULL),h(0.0) +{ + IndexType mtheta=10; + IndexType mphi=10; + app_log()<<"Building spherical grid. n_theta x n_phi = "<getXPathContext(); + xmlNodePtr cur = XmlDocStack.top()->getRoot()->children; + + while ( cur != NULL ) + { + std::string cname((const char*)cur->name); + bool inputnode=true; + if(cname == "particleset") + { + ptclPool.put(cur); + } + else if(cname == "wavefunction") + { + wfnPut(cur); + } + else if(cname == "include") + { + //file is provided + const xmlChar* a=xmlGetProp(cur,(const xmlChar*)"href"); + if(a) + { + pushDocument((const char*)a); + inputnode = processPWH(XmlDocStack.top()->getRoot()); + popDocument(); + } + } + else if(cname == "qmcsystem") + { + processPWH(cur); + } + else + { + } + cur=cur->next; + } + + app_log() << "=========================================================\n"; + app_log() << " Summary of QMC systems \n"; + app_log() << "=========================================================\n"; + ptclPool.get(app_log()); +} + + +bool QMCFiniteSize::wfnPut(xmlNodePtr cur) +{ + std::string id("psi0"), target("e"), role("extra"); + OhmmsAttributeSet pAttrib; + pAttrib.add(id,"id"); + pAttrib.add(id,"name"); + pAttrib.add(target,"target"); + pAttrib.add(target,"ref"); + pAttrib.add(role,"role"); + pAttrib.put(cur); + ParticleSet* qp = ptclPool.getParticleSet(target); + + {//check ESHDF should be used to initialize both target and associated ionic system + xmlNodePtr tcur=cur->children; + while(tcur != NULL) + { //check or to extract the ionic and electronic structure + std::string cname((const char*)tcur->name); + if(cname == OrbitalBuilderBase::detset_tag || cname =="sposet_builder") + { + qp=ptclPool.createESParticleSet(tcur,target,qp); + } + tcur=tcur->next; + } + } + +} + + +void QMCFiniteSize::getSkInfo(UBspline_3d_d* spline, vector& symmatelem) +{ + symmatelem.resize(6); + RealType sx(0), sy(0),sz(0), sxy(0),sxz(0),syz(0); + RealType h2=h*h; + + PosType disp; + PosType disp_lat; + + disp[0]=h;disp[1]=0;disp[2]=0; + disp_lat=P->Lattice.k_unit(disp); + eval_UBspline_3d_d(spline,disp_lat[0],disp_lat[1],disp_lat[2],&sx); + + disp[0]=0;disp[1]=h;disp[2]=0; + disp_lat=P->Lattice.k_unit(disp); + eval_UBspline_3d_d(spline,disp_lat[0],disp_lat[1],disp_lat[2],&sy); + + disp[0]=0;disp[1]=0;disp[2]=h; + disp_lat=P->Lattice.k_unit(disp); + eval_UBspline_3d_d(spline,disp_lat[0],disp_lat[1],disp_lat[2],&sz); + + disp[0]=h;disp[1]=h;disp[2]=0; + disp_lat=P->Lattice.k_unit(disp); + eval_UBspline_3d_d(spline,disp_lat[0],disp_lat[1],disp_lat[2],&sxy); + + disp[0]=h;disp[1]=0;disp[2]=h; + disp_lat=P->Lattice.k_unit(disp); + eval_UBspline_3d_d(spline,disp_lat[0],disp_lat[1],disp_lat[2],&sxz); + + disp[0]=0;disp[1]=h;disp[2]=h; + disp_lat=P->Lattice.k_unit(disp); + eval_UBspline_3d_d(spline,disp_lat[0],disp_lat[1],disp_lat[2],&syz); + + symmatelem[0]=sx/h2; + symmatelem[1]=sy/h2; + symmatelem[2]=sz/h2; + symmatelem[3]=0.5*(sxy-sx-sy)/h2; + symmatelem[4]=0.5*(sxz-sx-sz)/h2; + symmatelem[5]=0.5*(syz-sy-sz)/h2; + +} + + +RealType QMCFiniteSize::sphericalAvgSk(UBspline_3d_d* spline, RealType k) +{ + RealType sum=0.0; + RealType val=0.0; + PosType kvec(0); + IndexType ngrid=sphericalgrid.size(); + for(IndexType i=0; ichildren; + while(cur != NULL) + { + std::string cname((const char*)cur->name); + if(cname == "simulationcell") + { + ptclPool.putLattice(cur); + } + else if(cname == "particleset") + { + ptclPool.putTileMatrix(cur_root); + ptclPool.put(cur); + } + else if(cname == "wavefunction") + { + wfnPut(cur); + } + else + { + } + cur=cur->next; + } + return inputnode; +} + + +void QMCFiniteSize::initBreakup() +{ + app_log() << "=========================================================\n"; + app_log() << " Initializing Long Range Breakup (Esler) \n"; + app_log() << "=========================================================\n"; + P =ptclPool.getParticleSet("e"); + AA = LRCoulombSingleton::getHandler(*P); + myRcut=AA->get_rc(); + if(rVs==0) + { + rVs = LRCoulombSingleton::createSpline4RbyVs(AA,myRcut,myGrid); + } +} + + +UBspline_3d_d* QMCFiniteSize::getSkSpline(RealType limit) +{ + KContainer Klist = P->SK->KLists; + + vector > kpts = Klist.kpts; + + vector sk(kpts.size()), skerr(kpts.size()); + + skparser->get_sk(sk,skerr); + if(skparser->is_normalized()==false) + { + IndexType Ne=P->getTotalNum(); + for(IndexType i=0; iget_grid(gridx,gridy,gridz); + + Ugrid esgridx; + Ugrid esgridy; + Ugrid esgridz; + + + //get the einspline grids. + esgridx = gridx.einspline_grid(); + esgridy = gridy.einspline_grid(); + esgridz = gridz.einspline_grid(); + + //setup the einspline boundary conditions. + BCtype_d bcx; + BCtype_d bcy; + BCtype_d bcz; + + + //This piece iterates through S(k) and sets + //pieces beyond the k-cutoff equal to 1. + //A violent approximation if S(k) is not converged, but + //better than S(k)=0. + double kc=AA->get_kc(); + double kcutsq=kc*kc; + + for(int i=int(gridx.lower_bound), skindex=0; i<=int(gridx.upper_bound); i++) + for(int j=int(gridy.lower_bound); j<=int(gridy.upper_bound); j++) + for(int k=int(gridz.lower_bound); k<=int(gridz.upper_bound); k++) + { + PosType v; + v[0]=i; + v[1]=j; + v[2]=k; + RealType ksq=P->Lattice.ksq(v); + + if(ksq>kcutsq) sk[skindex]=limit; + skindex++; + } + //No particular BC's on the edge of S(k). + + bcx.lCode=NATURAL; + bcx.rCode=NATURAL; + bcx.lVal=1.0; + bcx.rVal=1.0; + + bcy.lCode=NATURAL; + bcy.rCode=NATURAL; + bcy.lVal=1.0; + bcy.rVal=1.0; + + bcz.lCode=NATURAL; + bcz.rCode=NATURAL; + bcz.lVal=1.0; + bcz.rVal=1.0; + + UBspline_3d_d * spline = create_UBspline_3d_d(esgridx,esgridy,esgridz, + bcx, bcy, bcz, + sk.data()); + + return spline; + +} + + +void QMCFiniteSize::build_spherical_grid(IndexType mtheta, IndexType mphi) +{ + sphericalgrid.resize(mtheta*mphi); + RealType dphi=2*M_PI/RealType(mphi-1); + RealType dcostheta=2.0/RealType(mtheta-1); + + PosType tmp; + + + for(IndexType i=0; iLattice.k_unit(tmp); + + } + + +} + + +NUBspline_1d_d* QMCFiniteSize::spline_clamped(vector& grid, vector& vals, RealType lVal, RealType rVal) +{ + NUgrid* grid1d = create_general_grid(grid.data(),grid.size()); + + BCtype_d xBC; + xBC.lVal=lVal; + xBC.rVal=rVal; + xBC.lCode=DERIV1; + xBC.rCode=DERIV1; + + return create_NUBspline_1d_d(grid1d,xBC,vals.data()); +} + + + //Integrate the spline using Simpson's 5/8 rule. For Bsplines, this should be exact +//provided your delta is smaller than the smallest bspline mesh spacing. +// JPT 13/03/2018 - Fixed an intermittant segfault that occurred b/c +// eval_NUB_spline_1d_d sometimes went out of bounds. +RealType QMCFiniteSize::integrate_spline(NUBspline_1d_d* spline, RealType a, RealType b, IndexType N) +{ + if ( N % 2 != 0 ) // if N odd, warn that destruction is imminent + { + cerr << "Warning in integrate_spline: N must be even!\n"; + N = N - 1; // No risk of overflow + } + + RealType eps = (b-a)/RealType(N); + RealType sum = 0.0; + RealType tmp = 0.0; + RealType xi = 0.0; + for (int i=1; iSK->KLists; + vector > kpts= Klist.kpts; //These are in reduced coordinates. + //Easier to spline, but will have to convert + //for real space integration. + + IndexType Ne = P->getTotalNum(); + vector sk(kpts.size()),skerr(kpts.size()); + + if(!skparser->has_grid()) + skparser->set_grid(kpts); + + cout << "Grid computed.\n"; + + sk=skparser->get_sk_raw(); + skerr=skparser->get_skerr_raw(); + + if(skparser->is_normalized()==false) + { + for(int i=0; ievaluate_w_sk(Klist.kshell,sk.data()); + vector vsk_1d(Klist.kshell.size()); + + // Average within each shell + for(int ks=0; ksFk_symm[ks] + << "\n"; + } + + UBspline_3d_d* sk3d_spline = getSkSpline(vsk_1d[Klist.kshell.size()-2]); + + RealType xstart(-4.0),xend(4.0); + RealType ystart(-4.0),yend(4.0); + RealType zstart(-4.0),zend(4.0); + + RealType dx,dy,dz; + RealType nx(16),ny(16),nz(16); + + dx=(xend-xstart)/RealType(nx); + dy=(yend-ystart)/RealType(ny); + dz=(zend-zstart)/RealType(nz); + + build_spherical_grid(mtheta,mphi); + vector Amat; + getSkInfo(sk3d_spline,Amat); + + app_log() << "\n=========================================================\n"; + app_log() << " S(k) Info \n"; + app_log() << "=========================================================\n"; + app_log() << "S(k) anisotropy near k=0\n"; + app_log() << "------------------------\n"; + app_log() << " a_xx = "<get_kc(); + RealType nk=100; + RealType kdel=kmax/(nk-1.0); + + app_log()<< "\nSpherically averaged splined S(k):\n"; + app_log() << setw(12) << "k" << setw(12) << "S(k)" << "\n"; + for(int k=0; k nonunigrid1d(ngrid+2); //The +2 includes the k=0 point and the k=kmax point. + nonunigrid1d[0] = 0.0; + nonunigrid1d[ngrid+1] = kmax; + + vector k2vksk(ngrid+2); + k2vksk[0] = 0.0; + k2vksk[ngrid+1] = 0.0; + + for(int ks=0; ksFk_symm[ks]; + k2vksk[ks+1] = 0.5*vk*skavg*kval*kval; + } + + NUBspline_1d_d* integrand = spline_clamped(nonunigrid1d,k2vksk,0.0,0.0); + + //Integrate the spline and compute the thermodynamic limit. + RealType integratedval = integrate_spline(integrand,0.0,kmax,100); + RealType intnorm = P->Lattice.Volume/2.0/M_PI/M_PI; //The volume factor here is because 1/Vol is + //included in QMCPACK's v_k. See CoulombFunctor. + + // Here are the fsc corrections to potential + RealType rho = RealType(Ne)/P->Lattice.Volume; + RealType rs = std::pow(3.0/(4*M_PI)*P->Lattice.Volume/RealType(Ne),1.0/3.0); + RealType vlo = 2*M_PI*rho*b/RealType(Ne); + RealType vfscorr = intnorm*integratedval - V; + RealType tlo = 1.0/RealType(Ne*b*8); + + app_log() << "\n=========================================================\n"; + app_log() << " Finite Size Correction: 2-body Potential \n"; + app_log() << "=========================================================\n"; + app_log() << "System summary:\n"; + app_log() << fixed; + app_log() << " Nelec = " << setw(12) << Ne << "\n"; + app_log() << " Vol = " << setw(12) << setprecision(8) << P->Lattice.Volume << " [a0^3]\n"; + app_log() << " Ne/V = " << setw(12) << setprecision(8) << rho << " [1/a0^3]\n"; + app_log() << " rs/a0 = " << setw(12) << setprecision(8) << rs << "\n"; + + app_log() << "Finite Size Corrections:\n"; + app_log() << " V_LO = " << setw(12) << setprecision(8) << vlo << " [Ha/electron]\n"; + app_log() << " V_Int = " << setw(12) << setprecision(8) << vfscorr <<" [Ha/electron]\n"; + app_log() << " T_LO = " << setw(12) << setprecision(8) << tlo <<" [Ha/electron]\n"; + app_log() << " NB: This is a crude estimate of the kinetic energy correction!\n"; +} + +} diff --git a/src/QMCTools/QMCFiniteSize/QMCFiniteSize.h b/src/QMCTools/QMCFiniteSize/QMCFiniteSize.h new file mode 100644 index 0000000000..ca31420ee8 --- /dev/null +++ b/src/QMCTools/QMCFiniteSize/QMCFiniteSize.h @@ -0,0 +1,73 @@ +#ifndef QMC_FINITE_SIZE_H +#define QMC_FINITE_SIZE_H + +#include "QMCApp/QMCAppBase.h" +#include "QMCTools/QMCFiniteSize/SkParserBase.h" +#include "Particle/ParticleSetPool.h" +#include "LongRange/LRCoulombSingleton.h" +#include "einspline/bspline_structs.h" +#include "einspline/nubspline_structs.h" + +namespace qmcplusplus +{ + +typedef QMCTraits::RealType RealType; +typedef QMCTraits::RealType PosType; +//class SkParserBase +class QMCFiniteSize: public QMCAppBase,QMCTraits +{ + public: + typedef LRCoulombSingleton::LRHandlerType LRHandlerType; + typedef LRCoulombSingleton::GridType GridType; + typedef LRCoulombSingleton::RadFunctorType RadFunctorType; + typedef LRHandlerType::mRealType mRealType; + typedef SkParserBase::Grid_t Grid_t; + QMCFiniteSize(); + QMCFiniteSize(SkParserBase* skparser_i); + ~QMCFiniteSize(){}; + + + inline void setSkParser(SkParserBase* skparser_i){skparser=skparser_i;}; + bool validateXML(); + bool execute(); + + void build_spherical_grid(IndexType mtheta, IndexType mphi); + void getSkInfo(UBspline_3d_d* spline, vector& symmatelem); + UBspline_3d_d* getSkSpline(RealType limit=1.0); + RealType sphericalAvgSk(UBspline_3d_d* spline, RealType k); + + RealType integrate_spline(NUBspline_1d_d* spline, RealType a, RealType b, IndexType N); + NUBspline_1d_d* spline_clamped(vector& grid, + vector& vals, + RealType lVal, + RealType rVal); + private: + RealType h; //this is for finite differencing. + LRHandlerType* AA; + GridType* myGrid; + RadFunctorType* rVs; + + ParticleSet* P; + + SkParserBase* skparser; + bool processPWH(xmlNodePtr cur); + bool wfnPut(xmlNodePtr cur); + + void initBreakup(); + ParticleSetPool ptclPool; + + RealType myConst; + RealType myRcut; + + Grid_t gridx; + Grid_t gridy; + Grid_t gridz; + + IndexType mtheta; + IndexType mphi; + vector sphericalgrid; + +}; +} + +#endif diff --git a/src/QMCTools/QMCFiniteSize/README b/src/QMCTools/QMCFiniteSize/README new file mode 100644 index 0000000000..b4252d2521 --- /dev/null +++ b/src/QMCTools/QMCFiniteSize/README @@ -0,0 +1,80 @@ +This implements the finite size corrections of Holzmann et al., given in +PRB 94, 035126 (2016). + +Currently, all finite size corrections are computed from the electron-electron +structure factor, although when appropriate wavefunctions are implemented and +tested in QMCPACK, this utility will be able to compute the corresponding finite +size corrections for the kinetic energy. + +2-body Potential Energy Corrections: +Using the structure factor, this code computes: + 1.) V_LO: The leading order 2-body potential correction, obtained from the k->0 behavior + of the structure factor. + 2.) V_INT: The total 2-body potential energy correction obtained by interpolating the + structure factor to the thermodynamic limit, and computing the difference between + the thermodynamic limit energy and unit cell energy. + 3.) T_LO: The leading order kinetic energy correction obtained from the structure factor. + This requires an ansatz u(k) \approx \frac{1}{2\rho S(k)}, where u(k) is the long + range Jastrow. + +Using qmcfinitesize: +qmcfinitesize qmcinput.xml --ascii|--scalardat skfile.dat + +qmcinput.xml is the same file used in the initial QMCPACK run. This is required to reconstruct +the unit cell volume, obtain the number of particles, and do the long range breakup. + +skfile.dat is the file containing the S(k) data. The two options are as follows: + +--ascii: Assumes the fluctuation structure factor, + $\deltaS(k) = \frac{1}{N_e}\langle (\rho_{-k}-\overline{\rho}_{-k} )(\rho_{k}-\overline{\rho}_k )\rangle$ + is given. + + Header: "kx ky kz S(k) S(k)_err" + Subsequent lines: kx ky kz sk skerr + +--scalardat: If the estimator "skall" is used during the run, then this utility will build the fluctuation + structure factor. USE "skall" ESTIMATOR, and NOT "sk"!!! This option assumes the same formatting + of the processed scalar.dat file as is generated with the energy.pl utility. If energy.pl is not used, + then the following fomat must be obeyed: + + OBSERVABLE = VALUE +/- ERROR + + The amount and type of whitespace is not important, so far as there are 5 fields. OBSERVABLE cannot be + changed from how it appears in the scalar.dat file. The relevant + entries are "rho_e_X_#", where X=e for the piece, X=i for Im(rho_k), and + X=r for Re(rho_k). + +---Output--- +2-body Potential Energy Corrections: +Using the structure factor, this code computes: + 1.) V_LO: The leading order 2-body potential correction, obtained from the k->0 behavior + of the structure factor. + 2.) V_INT: The total 2-body potential energy correction obtained by interpolating the + structure factor to the thermodynamic limit, and computing the difference between + the thermodynamic limit energy and unit cell energy. + 3.) T_LO: The leading order kinetic energy correction obtained from the structure factor. + This requires an ansatz u(k) \approx \frac{1}{2\rho S(k)}, where u(k) is the long + range Jastrow. + +In addition to the corrections, the code outputs the following: + 1.) Spherically averaged dS(k) with optimized breakup fourier components of the coulomb potential vk. + Found between the tags #SK_RAW_START# and #SK_RAW_STOP#. The columns have the following meanings: + Column 1: "k", the magnitude of the kvector in cartesian units. + Column 2: "S(k)", the fluctuation structure factor averaged over k-shells. The way the averaging works + is that the k points are grouped into shells with the same |k|. For each shell, the structure factor + is averaged with a discrete sum. + Column 3: "vk", the fourier component of the coulomb potential after the optimized breakup procedure. + This is related to the vk_lr in the Holzmann paper by vk_lr = Volume*vk. + + 2.) Spherically averaged dS(k) from 3D spline. This is found between the tags #SK_SPLINE_START# and + #SK_SPLINE_STOP#. + Column 1: magnitude of k vector in cartesian units. + Column 2: spherically averaged dS(k). This is done by constructing a uniform spherical grid, and calculating + the average of dS(k) over this grid. + + 3.) "S(k) Anisotropy near k=0": + This assumes that the S(k) near k=0 is given by a quadratic form. Let A be a 3x3 symmetric matrix, and k be + a 3d column vector. We represent S(k) = k^T*A*k. The elements of A are given as a_xx, a_yy, etc. + These are computed from finite differencing. + + diff --git a/src/QMCTools/QMCFiniteSize/SkParserASCII.cpp b/src/QMCTools/QMCFiniteSize/SkParserASCII.cpp new file mode 100644 index 0000000000..3b73152b83 --- /dev/null +++ b/src/QMCTools/QMCFiniteSize/SkParserASCII.cpp @@ -0,0 +1,85 @@ +#include "QMCTools/QMCFiniteSize/SkParserASCII.h" +#include "QMCTools/QMCFiniteSize/SkParserBase.h" +#include "Configuration.h" +#include +#include + + +namespace qmcplusplus +{ + + +typedef SkParserASCII::RealType RealType; +typedef SkParserASCII::PosType PosType; + +vector > SkParserASCII::read_sk_file(const string& fname) +{ + vector > skdata(0); + + vector tmp(5); + + ifstream f; + f.open(fname.c_str(), ifstream::in); + + string tmpstring; //just a sink for getline. + std::getline(f,tmpstring); //skip the first line. + + while(!f.eof()) + { + RealType x=0, y=0; + f>>tmp[KX]>>tmp[KY]>>tmp[KZ]>>tmp[SK]>>tmp[SKERR]; + //corresponds to kx, ky, kz, S(k), err + if(!f.eof()) skdata.push_back(tmp); + } + + return skdata; +} + +vector SkParserASCII::get_grid_from_data(vector >& filedata) +{ + vector kgrid(filedata.size()); + + for(int i=0; i SkParserASCII::get_sk_from_data(vector >& filedata) +{ + vector sk(filedata.size()); + for(int i=0; i SkParserASCII::get_skerr_from_data(vector >& filedata) +{ + vector skerr(filedata.size()); + for(int i=0; i > rawdata(0); + rawdata=read_sk_file(fname); + kgridraw=get_grid_from_data(rawdata); + skraw=get_sk_from_data(rawdata); + skerr_raw=get_skerr_from_data(rawdata); + + +// cout<<"Ok. In SkParserASCII\n"; +// cout<<" print kgridraw, skraw, skerr\n"; +// for(int i=0; i + +// FORMAT OF S(K) ASCII: +// 1 k_x k_y k_z S(k) err +// 2 k0x k0y k0z S(k0) err +// 3 k1x k1y k1z S(k1) err +// ... +// +namespace qmcplusplus +{ + +class SkParserASCII: public SkParserBase +{ + public: + SkParserASCII(){}; + ~SkParserASCII(){}; + + enum data_layout { KX, KY, KZ, SK, SKERR}; + + bool parse(const string & fname); + + private: + vector > read_sk_file(const string& fname); + vector get_grid_from_data(vector >& data); + vector get_sk_from_data(vector >& data); + vector get_skerr_from_data(vector >& data); +}; + +} +#endif diff --git a/src/QMCTools/QMCFiniteSize/SkParserBase.cpp b/src/QMCTools/QMCFiniteSize/SkParserBase.cpp new file mode 100644 index 0000000000..809b24995b --- /dev/null +++ b/src/QMCTools/QMCFiniteSize/SkParserBase.cpp @@ -0,0 +1,135 @@ +#include "QMCTools/QMCFiniteSize/SkParserBase.h" +#include "Message/Communicate.h" +#include "QMCTools/QMCFiniteSize/GridUtilities.h" + +namespace qmcplusplus +{ + +SkParserBase::SkParserBase(): isParseSuccess(false), + isGridComputed(false), + isSkComputed(false) +{ + skraw.resize(0); + sk.resize(0); + skerr.resize(0); + skerr_raw.resize(0); + kgridraw.resize(0); + kgrid.resize(0); + +} + +void SkParserBase::compute_grid() +{ + if(!isParseSuccess) APP_ABORT("SkParserBase::compute_grid(..) : Initial parse failed"); + +// cout<<" We're about to get grid info...\n"; + RealType lx(0),rx(0); + RealType ly(0),ry(0); + RealType lz(0),rz(0); + + RealType dx(0),dy(0),dz(0); + IndexType Nx(0),Ny(0),Nz(0); + get_gridinfo_from_posgrid(kgridraw,0,lx,rx,dx,Nx); + get_gridinfo_from_posgrid(kgridraw,1,ly,ry,dy,Ny); + get_gridinfo_from_posgrid(kgridraw,2,lz,rz,dz,Nz); + + // cout<<" Done with grid info...\n"; + kgrid.resize(Nx*Ny*Nz); + + xgrid.set(lx,rx,Nx); + ygrid.set(ly,ry,Ny); + zgrid.set(lz,rz,Nz); + + + isGridComputed=true; +} + +void SkParserBase::set_grid(const vector >& kgridraw1) +{ + kgridraw.resize(kgridraw1.size()); + for(IndexType i=0; i& kgridraw1) +{ + if(skraw.size() != kgridraw1.size()) + APP_ABORT("SkParserBase::set_grid: S(k) and k-grid don't match"); + kgridraw=kgridraw1; + compute_grid(); +} + +void SkParserBase::get_grid(Grid_t& xgrid_i, Grid_t& ygrid_i, Grid_t& zgrid_i) +{ +// cout<<"In get_grid(..)\n"; + if(!isGridComputed) compute_grid(); +// cout<<"done with compute_grid()\n"; + xgrid_i.set(xgrid.rmin(),xgrid.rmax(),xgrid.size()); + ygrid_i.set(ygrid.rmin(),ygrid.rmax(),ygrid.size()); + zgrid_i.set(zgrid.rmin(),zgrid.rmax(),zgrid.size()); + +} + +void SkParserBase::compute_sk() +{ + if(!isParseSuccess) + APP_ABORT("SkParserBase::compute_sk() : Initial parse failed"); +// cout<<"In compute_sk()\n"; + + if(kgridraw.size() != skraw.size()) + APP_ABORT("SkParserBase::compute_sk() : Kgrid and SK not the same size"); + + if(!isGridComputed) compute_grid(); + + IndexType nx(0),ny(0),nz(0); + IndexType Nx(0),Ny(0),Nz(0); + IndexType newindex(0); + + Nx=xgrid.size(); + Ny=ygrid.size(); + Nz=zgrid.size(); + + sk.resize(Nx*Ny*Nz); + skerr.resize(Nx*Ny*Nz); + + //set k=(0,0,0), S(0)=0, Serr(0)=0 + + nx=xgrid.getIndex(0); + ny=ygrid.getIndex(0); + nz=zgrid.getIndex(0); + + newindex=nx*Ny*Nz+ny*Nz+nz; + + kgrid[newindex]=0; + sk[newindex]=0.0; + skerr[newindex]=0.0; + + for(IndexType i=0; i& sk_i, vector& skerr_i) +{ +// cout<<"In get_sk(..)\n"; + if(!isSkComputed) compute_sk(); + + sk_i=sk; + skerr_i=skerr; +} + +} diff --git a/src/QMCTools/QMCFiniteSize/SkParserBase.h b/src/QMCTools/QMCFiniteSize/SkParserBase.h new file mode 100644 index 0000000000..7918f98b70 --- /dev/null +++ b/src/QMCTools/QMCFiniteSize/SkParserBase.h @@ -0,0 +1,64 @@ +#ifndef SK_PARSER_BASE_H +#define SK_PARSER_BASE_H + +#include "einspline/bspline.h" +#include "einspline/bspline_structs.h" +#include "Configuration.h" +#include "Numerics/OneDimGridBase.h" +#include + + +namespace qmcplusplus +{ +using namespace std; + +class SkParserBase: public QMCTraits +{ + public: + typedef LinearGrid Grid_t; + + SkParserBase(); + ~SkParserBase(){}; + + virtual bool parse(const string& fname)=0; + + void get_grid(Grid_t& xgrid, Grid_t& ygrid, Grid_t& zgrid); + void get_sk(vector& sk, vector& skerr); + + vector get_grid_raw(){return kgridraw;}; + vector get_sk_raw(){return skraw;}; + vector get_skerr_raw(){return skerr_raw;}; + + void compute_sk(); + void set_grid(const vector& gridpoints); + void set_grid(const vector >& gridpoints); + + void compute_grid(); + + inline bool is_normalized(){return isNormalized;} + inline bool has_grid(){return hasGrid;} + protected: + + bool isParseSuccess; + bool isGridComputed; + bool isSkComputed; + bool hasGrid; + bool isNormalized; + + Grid_t xgrid; + Grid_t ygrid; + Grid_t zgrid; + + vector skraw; + vector skerr_raw; + vector kgridraw; + + vector sk; + vector skerr; + vector kgrid; + + +}; + +} +#endif diff --git a/src/QMCTools/QMCFiniteSize/SkParserHDF5.h b/src/QMCTools/QMCFiniteSize/SkParserHDF5.h new file mode 100644 index 0000000000..e69de29bb2 diff --git a/src/QMCTools/QMCFiniteSize/SkParserScalarDat.cpp b/src/QMCTools/QMCFiniteSize/SkParserScalarDat.cpp new file mode 100644 index 0000000000..43a6e5a123 --- /dev/null +++ b/src/QMCTools/QMCFiniteSize/SkParserScalarDat.cpp @@ -0,0 +1,124 @@ +#include "QMCTools/QMCFiniteSize/SkParserScalarDat.h" +#include "QMCTools/QMCFiniteSize/SkParserBase.h" +#include "Configuration.h" +#include +#include + + +namespace qmcplusplus +{ + + +typedef SkParserScalarDat::RealType RealType; +typedef SkParserScalarDat::PosType PosType; + +void SkParserScalarDat::read_sk_file(const string& fname) +{ + IndexType IDENT=7; //This is the position of character which denotes difference + //between rhok_e_e_X, rhok_e_i_X, and rhok_e_r_X. Either e,i, or r. + vector > skdata(0); + + vector rho_ee(0); + vector rho_ee_err(0); + vector rho_i(0); + vector rho_r(0); + vector rho_i_err(0); + vector rho_r_err(0); + + ifstream f; + f.open(fname.c_str(), ifstream::in); + + string obsname(""),eq(""),pm(""); //just a sink for getline. + RealType val_tmp(0.0),err_tmp(0.0); + + + + while(!f.eof()) + { + f>>obsname>>eq>>val_tmp>>pm>>err_tmp; + + if(obsname.find("rhok_e_") != string::npos) + { + //Great. Found the sk data. Now to determine if its rhok*rhok, Re(Rhok), or Im(rhok) + if(obsname[IDENT]=='e') + { +// app_log()<<" rho_ee_"< - +// app_log()<<"DEBUG:\n"; +// app_log()<<"i sk skerr rho_ee rho_ee_err rho_r rho_r_err rho_i rho_i_err\n"; + for(IndexType i=0; i3.0) + r_r=rho_r[i]; + if(rho_i_err[i]==0 || std::abs(rho_i[i])/rho_i_err[i]>3.0) + r_i=rho_i[i]; + + skraw[i]=rho_ee[i]-(r_r*r_r+r_i*r_i); // = |rho_k|^2 + skerr_raw[i]=rho_ee_err[i]; //Actual error distribution is a gaussian + a product distribution. + //However, error in rho-k*rhok is drastically larger than rhok, so + //we ignore the rhok contribution. + + // app_log()< > rawdata(0); + read_sk_file(fname); + // kgridraw=get_grid_from_data(rawdata); + // skraw=get_sk_from_data(rawdata); +// skerr_raw=get_skerr_from_data(rawdata); + + +// cout<<"Ok. In SkParserScalarDat\n"; +// cout<<" print kgridraw, skraw, skerr\n"; +// for(int i=0; i + +// FORMAT OF S(K) ASCII: +// 1 k_x k_y k_z S(k) err +// 2 k0x k0y k0z S(k0) err +// 3 k1x k1y k1z S(k1) err +// ... +// +namespace qmcplusplus +{ + +class SkParserScalarDat: public SkParserBase +{ + public: + SkParserScalarDat(){}; + ~SkParserScalarDat(){}; + + enum data_layout { KX, KY, KZ, SK, SKERR}; + + bool parse(const string & fname); + + private: + void read_sk_file(const string& fname); + +}; + +} +#endif diff --git a/src/QMCTools/qmcfinitesize.cpp b/src/QMCTools/qmcfinitesize.cpp new file mode 100644 index 0000000000..d7eea2a006 --- /dev/null +++ b/src/QMCTools/qmcfinitesize.cpp @@ -0,0 +1,104 @@ +////////////////////////////////////////////////////////////////////////////////////// +// This file is distributed under the University of Illinois/NCSA Open Source License. +// See LICENSE file in top directory for details. +// +// Copyright (c) 2016 Jeongnim Kim and QMCPACK developers. +// +// File developed by: Jeremy McMinnis, jmcminis@gmail.com, University of Illinois at Urbana-Champaign +// Jeongnim Kim, jeongnim.kim@gmail.com, University of Illinois at Urbana-Champaign +// Miguel Morales, moralessilva2@llnl.gov, Lawrence Livermore National Laboratory +// Jaron T. Krogel, krogeljt@ornl.gov, Oak Ridge National Laboratory +// Mark Dewing, markdewing@gmail.com, University of Illinois at Urbana-Champaign +// Anouar Benali, benali@anl.gov, Argonne National Laboratory +// Mark A. Berrill, berrillma@ornl.gov, Oak Ridge National Laboratory +// +// File created by: Jeremy McMinnis, jmcminis@gmail.com, University of Illinois at Urbana-Champaign +////////////////////////////////////////////////////////////////////////////////////// + +#include "Message/Communicate.h" +#include "Utilities/OhmmsInfo.h" +#include "OhmmsData/FileUtility.h" +#include "Utilities/OhmmsInfo.h" +#include "Utilities/RandomGenerator.h" +#include "QMCApp/ParticleSetPool.h" + +#include "QMCApp/QMCAppBase.h" +#include "QMCTools/QMCFiniteSize/QMCFiniteSize.h" +#include "QMCTools/QMCFiniteSize/SkParserBase.h" +#include "QMCTools/QMCFiniteSize/SkParserASCII.h" +#include "QMCTools/QMCFiniteSize/SkParserScalarDat.h" + +#include "Numerics/OneDimGridBase.h" + +//Purpose of this routine is to compute the finite size effects +//for a given simulation cell from post-processed QMC Data. For +//the potential, this is done by splining the structure factor +//and performing the integral given in Holzmann et al., PRB 035126 (2016) +//Assuming you have provided a long-ranged jastrow in the input xml, this will also +//calculate the kinetic energy correction from Holzmann et al. +// +//Input: Cell geometry. Ion positions, cell geometries, etc, are taken from main.xml file. +// Code recognizes ESHDF5 declarations in main.xml. +// Will use kspace jastrow to compute kinetic correction if available. +// S(k): This is the electron-electron fluctuation structure factor. +// +//Returns: (E(N=infty)-E(N)) for the given simulation cell. + +using namespace qmcplusplus; +typedef QMCTraits::RealType RealType; +typedef QMCTraits::PosType PosType; +typedef SkParserBase::Grid_t Grid_t; + +int main(int argc, char **argv) +{ + OHMMS::Controller->initialize(argc,argv); + OhmmsInfo Welcome("qmcfinitesize",OHMMS::Controller->rank()); + Random.init(0,1,-1); + std::cout.setf(std::ios::scientific, std::ios::floatfield); + std::cout.setf(std::ios::right,std::ios::adjustfield); + std::cout.precision(12); + + SkParserBase* skparser(NULL); + int iargc=2; + + while(iargc+1parse(anxt); + } + else if(a=="--scalardat") + { + skparser=new SkParserScalarDat(); + skparser->parse(anxt); + } + else if (a == "--help") + { + std::cout << "Usage: qmcfinitesize [main.xml] --[skformat] [SK_FILE]\n"; + std::cout << " [skformat]\n"; + std::cout << " --ascii: S(k) given in kx ky kz sk sk_err format. Header necessary.\n"; + std::cout << " --scalardat: File containing skall elements with energy.pl output format.\n"; + return 0; + } + iargc++; + } + + if( skparser==NULL ) + { + APP_ABORT("qmcfinitesize: skparser failed to initialize"); + } + + QMCFiniteSize qmcfs(skparser); + qmcfs.parse(std::string(argv[1])); + qmcfs.validateXML(); + qmcfs.execute(); + + // Jobs done. Clean up. + OHMMS::Controller->finalize(); + delete skparser; + return 0; +} From 545c267f62e47ae419e517f7f657e3a10681b636 Mon Sep 17 00:00:00 2001 From: camelto2 Date: Tue, 3 Mar 2020 17:38:38 -0700 Subject: [PATCH 02/24] edits to make qmcfinitesize up to date with develop --- src/LongRange/LRHandlerBase.h | 14 +++++++ src/QMCTools/CMakeLists.txt | 9 ++++- src/QMCTools/QMCFiniteSize/QMCFiniteSize.cpp | 42 +++++++++++--------- src/QMCTools/QMCFiniteSize/QMCFiniteSize.h | 5 ++- src/QMCTools/qmcfinitesize.cpp | 19 ++++----- 5 files changed, 56 insertions(+), 33 deletions(-) diff --git a/src/LongRange/LRHandlerBase.h b/src/LongRange/LRHandlerBase.h index 312cde9c2a..02930425d7 100644 --- a/src/LongRange/LRHandlerBase.h +++ b/src/LongRange/LRHandlerBase.h @@ -89,6 +89,20 @@ struct LRHandlerBase return vk; } + inline mRealType evaluate_w_sk(const std::vector& kshell + , const pRealType* restrict sk) + { + mRealType vk=0.0; + for(int ks=0,ki=0; ks& kshell, const pRealType* restrict rk1_r, const pRealType* restrict rk1_i, diff --git a/src/QMCTools/CMakeLists.txt b/src/QMCTools/CMakeLists.txt index c0d489fa68..37bad478c0 100644 --- a/src/QMCTools/CMakeLists.txt +++ b/src/QMCTools/CMakeLists.txt @@ -23,7 +23,6 @@ PROJECT(qmctools) SET(MOSRCS ../Particle/InitMolecularSystem.cpp - ../Particle/ParticleSetPool.cpp QMCGaussianParserBase.cpp GaussianFCHKParser.cpp GamesXmlParser.cpp @@ -44,7 +43,7 @@ SET(MOSRCS ADD_LIBRARY(mocommon ${MOSRCS}) TARGET_LINK_LIBRARIES(mocommon PUBLIC qmcbase) -set(QTOOLS convert4qmc qmc-extract-eshdf-kvectors qmcfinitesize) +set(QTOOLS convert4qmc qmc-extract-eshdf-kvectors) FOREACH(p ${QTOOLS}) ADD_EXECUTABLE(${p} ${p}.cpp) @@ -73,6 +72,12 @@ TARGET_LINK_LIBRARIES(convertpw4qmc PRIVATE qmcutil Math::FFTW3) INSTALL(TARGETS convertpw4qmc RUNTIME DESTINATION bin) +ADD_EXECUTABLE(qmcfinitesize qmcfinitesize.cpp) +TARGET_LINK_LIBRARIES(qmcfinitesize PRIVATE mocommon qmc qmcwfs) + +INSTALL(TARGETS qmcfinitesize + RUNTIME DESTINATION bin) + #ppconvert if( BUILD_PPCONVERT ) SUBDIRS(ppconvert) diff --git a/src/QMCTools/QMCFiniteSize/QMCFiniteSize.cpp b/src/QMCTools/QMCFiniteSize/QMCFiniteSize.cpp index 91324fef91..e43dfd36d6 100644 --- a/src/QMCTools/QMCFiniteSize/QMCFiniteSize.cpp +++ b/src/QMCTools/QMCFiniteSize/QMCFiniteSize.cpp @@ -1,6 +1,6 @@ #include "QMCTools/QMCFiniteSize/QMCFiniteSize.h" #include "OhmmsData/AttributeSet.h" -#include "QMCWaveFunctions/OrbitalBuilderBase.h" +#include "QMCWaveFunctions/WaveFunctionComponentBuilder.h" #include #include #include "Configuration.h" @@ -94,7 +94,7 @@ bool QMCFiniteSize::wfnPut(xmlNodePtr cur) while(tcur != NULL) { //check or to extract the ionic and electronic structure std::string cname((const char*)tcur->name); - if(cname == OrbitalBuilderBase::detset_tag || cname =="sposet_builder") + if(cname == WaveFunctionComponentBuilder::detset_tag || cname =="sposet_builder") { qp=ptclPool.createESParticleSet(tcur,target,qp); } @@ -108,7 +108,7 @@ bool QMCFiniteSize::wfnPut(xmlNodePtr cur) void QMCFiniteSize::getSkInfo(UBspline_3d_d* spline, vector& symmatelem) { symmatelem.resize(6); - RealType sx(0), sy(0),sz(0), sxy(0),sxz(0),syz(0); + FullPrecRealType sx(0), sy(0),sz(0), sxy(0),sxz(0),syz(0); RealType h2=h*h; PosType disp; @@ -138,20 +138,20 @@ void QMCFiniteSize::getSkInfo(UBspline_3d_d* spline, vector& symmatele disp_lat=P->Lattice.k_unit(disp); eval_UBspline_3d_d(spline,disp_lat[0],disp_lat[1],disp_lat[2],&syz); - symmatelem[0]=sx/h2; - symmatelem[1]=sy/h2; - symmatelem[2]=sz/h2; - symmatelem[3]=0.5*(sxy-sx-sy)/h2; - symmatelem[4]=0.5*(sxz-sx-sz)/h2; - symmatelem[5]=0.5*(syz-sy-sz)/h2; + symmatelem[0]=RealType(sx)/h2; + symmatelem[1]=RealType(sy)/h2; + symmatelem[2]=RealType(sz)/h2; + symmatelem[3]=0.5*RealType(sxy-sx-sy)/h2; + symmatelem[4]=0.5*RealType(sxz-sx-sz)/h2; + symmatelem[5]=0.5*RealType(syz-sy-sz)/h2; } -RealType QMCFiniteSize::sphericalAvgSk(UBspline_3d_d* spline, RealType k) +QMCFiniteSize::RealType QMCFiniteSize::sphericalAvgSk(UBspline_3d_d* spline, RealType k) { RealType sum=0.0; - RealType val=0.0; + FullPrecRealType val=0.0; PosType kvec(0); IndexType ngrid=sphericalgrid.size(); for(IndexType i=0; i sk_fp(sk.begin(),sk.end()); UBspline_3d_d * spline = create_UBspline_3d_d(esgridx,esgridy,esgridz, bcx, bcy, bcz, - sk.data()); + sk_fp.data()); return spline; @@ -335,7 +337,9 @@ void QMCFiniteSize::build_spherical_grid(IndexType mtheta, IndexType mphi) NUBspline_1d_d* QMCFiniteSize::spline_clamped(vector& grid, vector& vals, RealType lVal, RealType rVal) { - NUgrid* grid1d = create_general_grid(grid.data(),grid.size()); + //hack to interface to NUgrid stuff in double prec for MIXED build + vector grid_fp(grid.begin(), grid.end()); + NUgrid* grid1d = create_general_grid(grid_fp.data(),grid_fp.size()); BCtype_d xBC; xBC.lVal=lVal; @@ -343,7 +347,9 @@ NUBspline_1d_d* QMCFiniteSize::spline_clamped(vector& grid, vector vals_fp(vals.begin(), vals.end()); + return create_NUBspline_1d_d(grid1d,xBC,vals_fp.data()); } @@ -351,7 +357,7 @@ NUBspline_1d_d* QMCFiniteSize::spline_clamped(vector& grid, vectorinitialize(argc,argv); - OhmmsInfo Welcome("qmcfinitesize",OHMMS::Controller->rank()); Random.init(0,1,-1); std::cout.setf(std::ios::scientific, std::ios::floatfield); std::cout.setf(std::ios::right,std::ios::adjustfield); @@ -77,13 +74,13 @@ int main(int argc, char **argv) skparser->parse(anxt); } else if (a == "--help") - { - std::cout << "Usage: qmcfinitesize [main.xml] --[skformat] [SK_FILE]\n"; - std::cout << " [skformat]\n"; - std::cout << " --ascii: S(k) given in kx ky kz sk sk_err format. Header necessary.\n"; - std::cout << " --scalardat: File containing skall elements with energy.pl output format.\n"; - return 0; - } + { + std::cout << "Usage: qmcfinitesize [main.xml] --[skformat] [SK_FILE]\n"; + std::cout << " [skformat]\n"; + std::cout << " --ascii: S(k) given in kx ky kz sk sk_err format. Header necessary.\n"; + std::cout << " --scalardat: File containing skall elements with energy.pl output format.\n"; + return 0; + } iargc++; } From 638152d5d36da1d7d48816e6400b12a7d127d326 Mon Sep 17 00:00:00 2001 From: camelto2 Date: Wed, 4 Mar 2020 16:59:15 -0700 Subject: [PATCH 03/24] changes to output formatting --- src/QMCTools/QMCFiniteSize/QMCFiniteSize.cpp | 29 +++++++++++--------- 1 file changed, 16 insertions(+), 13 deletions(-) diff --git a/src/QMCTools/QMCFiniteSize/QMCFiniteSize.cpp b/src/QMCTools/QMCFiniteSize/QMCFiniteSize.cpp index e43dfd36d6..f00020933a 100644 --- a/src/QMCTools/QMCFiniteSize/QMCFiniteSize.cpp +++ b/src/QMCTools/QMCFiniteSize/QMCFiniteSize.cpp @@ -531,24 +531,27 @@ bool QMCFiniteSize::execute() RealType rho = RealType(Ne)/P->Lattice.Volume; RealType rs = std::pow(3.0/(4*M_PI)*P->Lattice.Volume/RealType(Ne),1.0/3.0); RealType vlo = 2*M_PI*rho*b/RealType(Ne); - RealType vfscorr = intnorm*integratedval - V; + RealType vint = intnorm*integratedval; + RealType vfscorr = vint - V; RealType tlo = 1.0/RealType(Ne*b*8); app_log() << "\n=========================================================\n"; - app_log() << " Finite Size Correction: 2-body Potential \n"; + app_log() << " Finite Size Corrections:\n"; app_log() << "=========================================================\n"; - app_log() << "System summary:\n"; + app_log() << " System summary:\n"; app_log() << fixed; - app_log() << " Nelec = " << setw(12) << Ne << "\n"; - app_log() << " Vol = " << setw(12) << setprecision(8) << P->Lattice.Volume << " [a0^3]\n"; - app_log() << " Ne/V = " << setw(12) << setprecision(8) << rho << " [1/a0^3]\n"; - app_log() << " rs/a0 = " << setw(12) << setprecision(8) << rs << "\n"; - - app_log() << "Finite Size Corrections:\n"; - app_log() << " V_LO = " << setw(12) << setprecision(8) << vlo << " [Ha/electron]\n"; - app_log() << " V_Int = " << setw(12) << setprecision(8) << vfscorr <<" [Ha/electron]\n"; - app_log() << " T_LO = " << setw(12) << setprecision(8) << tlo <<" [Ha/electron]\n"; - app_log() << " NB: This is a crude estimate of the kinetic energy correction!\n"; + app_log() << " Nelec = " << setw(12) << Ne << "\n"; + app_log() << " Vol = " << setw(12) << setprecision(8) << P->Lattice.Volume << " [a0^3]\n"; + app_log() << " Ne/V = " << setw(12) << setprecision(8) << rho << " [1/a0^3]\n"; + app_log() << " rs/a0 = " << setw(12) << setprecision(8) << rs << "\n"; + app_log() << "\n"; + app_log() << " Leading Order Corrections:\n"; + app_log() << " V_LO = " << setw(12) << setprecision(8) << vlo << " [Ha/electron], " << vlo*Ne << " [Ha]\n"; + app_log() << " T_LO = " << setw(12) << setprecision(8) << tlo << " [Ha/electron], " << tlo*Ne << " [Ha]\n"; + app_log() << " NB: This is a crude estimate of the kinetic energy correction!\n"; + app_log() << "\n"; + app_log() << " Beyond Leading Order (Integrated corrections):\n"; + app_log() << " V_Int = " << setw(12) << setprecision(8) << vfscorr <<" [Ha/electron], " << vfscorr*Ne << " [Ha]\n"; } } From 2a3387b3e2e00ae782a38f6e441d0bf691acbe9b Mon Sep 17 00:00:00 2001 From: camelto2 Date: Wed, 4 Mar 2020 17:18:22 -0700 Subject: [PATCH 04/24] clang-formatting --- src/LongRange/LRHandlerBase.h | 19 +- src/QMCTools/QMCFiniteSize/CellParserBase.h | 16 +- src/QMCTools/QMCFiniteSize/GridUtilities.h | 33 +- src/QMCTools/QMCFiniteSize/QMCFiniteSize.cpp | 545 +++++++++--------- src/QMCTools/QMCFiniteSize/QMCFiniteSize.h | 88 ++- src/QMCTools/QMCFiniteSize/SkParserASCII.cpp | 83 ++- src/QMCTools/QMCFiniteSize/SkParserASCII.h | 38 +- src/QMCTools/QMCFiniteSize/SkParserBase.cpp | 161 +++--- src/QMCTools/QMCFiniteSize/SkParserBase.h | 92 ++- .../QMCFiniteSize/SkParserScalarDat.cpp | 128 ++-- .../QMCFiniteSize/SkParserScalarDat.h | 31 +- 11 files changed, 616 insertions(+), 618 deletions(-) diff --git a/src/LongRange/LRHandlerBase.h b/src/LongRange/LRHandlerBase.h index 02930425d7..6010a7f33c 100644 --- a/src/LongRange/LRHandlerBase.h +++ b/src/LongRange/LRHandlerBase.h @@ -89,16 +89,15 @@ struct LRHandlerBase return vk; } - inline mRealType evaluate_w_sk(const std::vector& kshell - , const pRealType* restrict sk) + inline mRealType evaluate_w_sk(const std::vector& kshell, const pRealType* restrict sk) { - mRealType vk=0.0; - for(int ks=0,ki=0; ks(LR_kc);} + void resetTargetParticleSet(ParticleSet& ref) {} + virtual LRHandlerBase* makeClone(ParticleSet& ref) { return new DummyLRHandler(LR_kc); } }; } // namespace qmcplusplus diff --git a/src/QMCTools/QMCFiniteSize/CellParserBase.h b/src/QMCTools/QMCFiniteSize/CellParserBase.h index b246241164..0c765335dd 100644 --- a/src/QMCTools/QMCFiniteSize/CellParserBase.h +++ b/src/QMCTools/QMCFiniteSize/CellParserBase.h @@ -19,12 +19,12 @@ using namespace qmcplusplus; class CellParserBase { - public: - CellParserBase(); - ~CellParserBase(); - - virtual bool put(char* fname); - - private: +public: + CellParserBase(); + ~CellParserBase(); + + virtual bool put(char* fname); + +private: }; -#endif +#endif diff --git a/src/QMCTools/QMCFiniteSize/GridUtilities.h b/src/QMCTools/QMCFiniteSize/GridUtilities.h index 3010868c8e..9f47ccc2ea 100644 --- a/src/QMCTools/QMCFiniteSize/GridUtilities.h +++ b/src/QMCTools/QMCFiniteSize/GridUtilities.h @@ -7,35 +7,34 @@ namespace qmcplusplus { - typedef QMCTraits::PosType PosType; typedef QMCTraits::RealType RealType; typedef QMCTraits::IndexType IndexType; -void get_gridinfo_from_posgrid(const std::vector& posgridlist, //list of grid points - const IndexType& axis, //the axis to get grid info. 0=x, 1=y,etc - RealType& lx, //the lower bound of grid (aka "left"). - RealType& rx, //the upper bound (aka "right") - RealType& dx, // the grid spacing - IndexType& Nx) // the number of grid points +void get_gridinfo_from_posgrid(const std::vector& posgridlist, //list of grid points + const IndexType& axis, //the axis to get grid info. 0=x, 1=y,etc + RealType& lx, //the lower bound of grid (aka "left"). + RealType& rx, //the upper bound (aka "right") + RealType& dx, // the grid spacing + IndexType& Nx) // the number of grid points { vector kx; kx.resize(posgridlist.size()); - for(IndexType i=0; i::iterator it; - std::sort(kx.begin(),kx.end()); - - it=std::unique(kx.begin(),kx.end()); + std::sort(kx.begin(), kx.end()); - lx=*(kx.begin()); - rx=*(it-1); - Nx=it-kx.begin(); - dx=(rx-lx)/RealType(Nx-1); -} + it = std::unique(kx.begin(), kx.end()); + lx = *(kx.begin()); + rx = *(it - 1); + Nx = it - kx.begin(); + dx = (rx - lx) / RealType(Nx - 1); } + +} // namespace qmcplusplus #endif diff --git a/src/QMCTools/QMCFiniteSize/QMCFiniteSize.cpp b/src/QMCTools/QMCFiniteSize/QMCFiniteSize.cpp index f00020933a..7356829c99 100644 --- a/src/QMCTools/QMCFiniteSize/QMCFiniteSize.cpp +++ b/src/QMCTools/QMCFiniteSize/QMCFiniteSize.cpp @@ -11,63 +11,58 @@ namespace qmcplusplus { - -QMCFiniteSize::QMCFiniteSize(): -skparser(NULL),ptclPool(NULL),myRcut(0.0),myConst(0.0),P(NULL),h(0.0) +QMCFiniteSize::QMCFiniteSize() : skparser(NULL), ptclPool(NULL), myRcut(0.0), myConst(0.0), P(NULL), h(0.0) { - IndexType mtheta=10; - IndexType mphi=10; - app_log()<<"Building spherical grid. n_theta x n_phi = "<getXPathContext(); - xmlNodePtr cur = XmlDocStack.top()->getRoot()->children; + xmlNodePtr cur = XmlDocStack.top()->getRoot()->children; - while ( cur != NULL ) + while (cur != NULL) { std::string cname((const char*)cur->name); - bool inputnode=true; - if(cname == "particleset") + bool inputnode = true; + if (cname == "particleset") { ptclPool.put(cur); } - else if(cname == "wavefunction") + else if (cname == "wavefunction") { wfnPut(cur); } - else if(cname == "include") + else if (cname == "include") { //file is provided - const xmlChar* a=xmlGetProp(cur,(const xmlChar*)"href"); - if(a) + const xmlChar* a = xmlGetProp(cur, (const xmlChar*)"href"); + if (a) { pushDocument((const char*)a); inputnode = processPWH(XmlDocStack.top()->getRoot()); popDocument(); } } - else if(cname == "qmcsystem") + else if (cname == "qmcsystem") { processPWH(cur); } else - { - } - cur=cur->next; + {} + cur = cur->next; } app_log() << "=========================================================\n"; @@ -81,120 +76,128 @@ bool QMCFiniteSize::wfnPut(xmlNodePtr cur) { std::string id("psi0"), target("e"), role("extra"); OhmmsAttributeSet pAttrib; - pAttrib.add(id,"id"); - pAttrib.add(id,"name"); - pAttrib.add(target,"target"); - pAttrib.add(target,"ref"); - pAttrib.add(role,"role"); + pAttrib.add(id, "id"); + pAttrib.add(id, "name"); + pAttrib.add(target, "target"); + pAttrib.add(target, "ref"); + pAttrib.add(role, "role"); pAttrib.put(cur); ParticleSet* qp = ptclPool.getParticleSet(target); - {//check ESHDF should be used to initialize both target and associated ionic system - xmlNodePtr tcur=cur->children; - while(tcur != NULL) + { //check ESHDF should be used to initialize both target and associated ionic system + xmlNodePtr tcur = cur->children; + while (tcur != NULL) { //check or to extract the ionic and electronic structure std::string cname((const char*)tcur->name); - if(cname == WaveFunctionComponentBuilder::detset_tag || cname =="sposet_builder") + if (cname == WaveFunctionComponentBuilder::detset_tag || cname == "sposet_builder") { - qp=ptclPool.createESParticleSet(tcur,target,qp); + qp = ptclPool.createESParticleSet(tcur, target, qp); } - tcur=tcur->next; + tcur = tcur->next; } } - } void QMCFiniteSize::getSkInfo(UBspline_3d_d* spline, vector& symmatelem) { symmatelem.resize(6); - FullPrecRealType sx(0), sy(0),sz(0), sxy(0),sxz(0),syz(0); - RealType h2=h*h; + FullPrecRealType sx(0), sy(0), sz(0), sxy(0), sxz(0), syz(0); + RealType h2 = h * h; PosType disp; PosType disp_lat; - disp[0]=h;disp[1]=0;disp[2]=0; - disp_lat=P->Lattice.k_unit(disp); - eval_UBspline_3d_d(spline,disp_lat[0],disp_lat[1],disp_lat[2],&sx); - - disp[0]=0;disp[1]=h;disp[2]=0; - disp_lat=P->Lattice.k_unit(disp); - eval_UBspline_3d_d(spline,disp_lat[0],disp_lat[1],disp_lat[2],&sy); - - disp[0]=0;disp[1]=0;disp[2]=h; - disp_lat=P->Lattice.k_unit(disp); - eval_UBspline_3d_d(spline,disp_lat[0],disp_lat[1],disp_lat[2],&sz); - - disp[0]=h;disp[1]=h;disp[2]=0; - disp_lat=P->Lattice.k_unit(disp); - eval_UBspline_3d_d(spline,disp_lat[0],disp_lat[1],disp_lat[2],&sxy); - - disp[0]=h;disp[1]=0;disp[2]=h; - disp_lat=P->Lattice.k_unit(disp); - eval_UBspline_3d_d(spline,disp_lat[0],disp_lat[1],disp_lat[2],&sxz); - - disp[0]=0;disp[1]=h;disp[2]=h; - disp_lat=P->Lattice.k_unit(disp); - eval_UBspline_3d_d(spline,disp_lat[0],disp_lat[1],disp_lat[2],&syz); - - symmatelem[0]=RealType(sx)/h2; - symmatelem[1]=RealType(sy)/h2; - symmatelem[2]=RealType(sz)/h2; - symmatelem[3]=0.5*RealType(sxy-sx-sy)/h2; - symmatelem[4]=0.5*RealType(sxz-sx-sz)/h2; - symmatelem[5]=0.5*RealType(syz-sy-sz)/h2; - + disp[0] = h; + disp[1] = 0; + disp[2] = 0; + disp_lat = P->Lattice.k_unit(disp); + eval_UBspline_3d_d(spline, disp_lat[0], disp_lat[1], disp_lat[2], &sx); + + disp[0] = 0; + disp[1] = h; + disp[2] = 0; + disp_lat = P->Lattice.k_unit(disp); + eval_UBspline_3d_d(spline, disp_lat[0], disp_lat[1], disp_lat[2], &sy); + + disp[0] = 0; + disp[1] = 0; + disp[2] = h; + disp_lat = P->Lattice.k_unit(disp); + eval_UBspline_3d_d(spline, disp_lat[0], disp_lat[1], disp_lat[2], &sz); + + disp[0] = h; + disp[1] = h; + disp[2] = 0; + disp_lat = P->Lattice.k_unit(disp); + eval_UBspline_3d_d(spline, disp_lat[0], disp_lat[1], disp_lat[2], &sxy); + + disp[0] = h; + disp[1] = 0; + disp[2] = h; + disp_lat = P->Lattice.k_unit(disp); + eval_UBspline_3d_d(spline, disp_lat[0], disp_lat[1], disp_lat[2], &sxz); + + disp[0] = 0; + disp[1] = h; + disp[2] = h; + disp_lat = P->Lattice.k_unit(disp); + eval_UBspline_3d_d(spline, disp_lat[0], disp_lat[1], disp_lat[2], &syz); + + symmatelem[0] = RealType(sx) / h2; + symmatelem[1] = RealType(sy) / h2; + symmatelem[2] = RealType(sz) / h2; + symmatelem[3] = 0.5 * RealType(sxy - sx - sy) / h2; + symmatelem[4] = 0.5 * RealType(sxz - sx - sz) / h2; + symmatelem[5] = 0.5 * RealType(syz - sy - sz) / h2; } QMCFiniteSize::RealType QMCFiniteSize::sphericalAvgSk(UBspline_3d_d* spline, RealType k) { - RealType sum=0.0; - FullPrecRealType val=0.0; + RealType sum = 0.0; + FullPrecRealType val = 0.0; PosType kvec(0); - IndexType ngrid=sphericalgrid.size(); - for(IndexType i=0; ichildren; - while(cur != NULL) + xmlNodePtr cur_root = cur; + cur = cur->children; + while (cur != NULL) { std::string cname((const char*)cur->name); - if(cname == "simulationcell") + if (cname == "simulationcell") { ptclPool.putLattice(cur); } - else if(cname == "particleset") + else if (cname == "particleset") { ptclPool.putTileMatrix(cur_root); ptclPool.put(cur); } - else if(cname == "wavefunction") + else if (cname == "wavefunction") { wfnPut(cur); } else - { - } - cur=cur->next; + {} + cur = cur->next; } return inputnode; } @@ -205,12 +208,12 @@ void QMCFiniteSize::initBreakup() app_log() << "=========================================================\n"; app_log() << " Initializing Long Range Breakup (Esler) \n"; app_log() << "=========================================================\n"; - P =ptclPool.getParticleSet("e"); - AA = LRCoulombSingleton::getHandler(*P); - myRcut=AA->get_rc(); - if(rVs==0) + P = ptclPool.getParticleSet("e"); + AA = LRCoulombSingleton::getHandler(*P); + myRcut = AA->get_rc(); + if (rVs == 0) { - rVs = LRCoulombSingleton::createSpline4RbyVs(AA,myRcut,myGrid); + rVs = LRCoulombSingleton::createSpline4RbyVs(AA, myRcut, myGrid); } } @@ -219,22 +222,22 @@ UBspline_3d_d* QMCFiniteSize::getSkSpline(RealType limit) { KContainer Klist = P->SK->KLists; - vector > kpts = Klist.kpts; + vector> kpts = Klist.kpts; vector sk(kpts.size()), skerr(kpts.size()); - skparser->get_sk(sk,skerr); - if(skparser->is_normalized()==false) + skparser->get_sk(sk, skerr); + if (skparser->is_normalized() == false) { - IndexType Ne=P->getTotalNum(); - for(IndexType i=0; igetTotalNum(); + for (IndexType i = 0; i < sk.size(); i++) { - sk[i]/=RealType(Ne); - skerr[i]/=RealType(Ne); + sk[i] /= RealType(Ne); + skerr[i] /= RealType(Ne); } } - skparser->get_grid(gridx,gridy,gridz); + skparser->get_grid(gridx, gridy, gridz); Ugrid esgridx; Ugrid esgridy; @@ -256,135 +259,133 @@ UBspline_3d_d* QMCFiniteSize::getSkSpline(RealType limit) //pieces beyond the k-cutoff equal to 1. //A violent approximation if S(k) is not converged, but //better than S(k)=0. - double kc=AA->get_kc(); - double kcutsq=kc*kc; + double kc = AA->get_kc(); + double kcutsq = kc * kc; - for(int i=int(gridx.lower_bound), skindex=0; i<=int(gridx.upper_bound); i++) - for(int j=int(gridy.lower_bound); j<=int(gridy.upper_bound); j++) - for(int k=int(gridz.lower_bound); k<=int(gridz.upper_bound); k++) + for (int i = int(gridx.lower_bound), skindex = 0; i <= int(gridx.upper_bound); i++) + for (int j = int(gridy.lower_bound); j <= int(gridy.upper_bound); j++) + for (int k = int(gridz.lower_bound); k <= int(gridz.upper_bound); k++) { PosType v; - v[0]=i; - v[1]=j; - v[2]=k; - RealType ksq=P->Lattice.ksq(v); + v[0] = i; + v[1] = j; + v[2] = k; + RealType ksq = P->Lattice.ksq(v); - if(ksq>kcutsq) sk[skindex]=limit; + if (ksq > kcutsq) + sk[skindex] = limit; skindex++; } //No particular BC's on the edge of S(k). - bcx.lCode=NATURAL; - bcx.rCode=NATURAL; - bcx.lVal=1.0; - bcx.rVal=1.0; + bcx.lCode = NATURAL; + bcx.rCode = NATURAL; + bcx.lVal = 1.0; + bcx.rVal = 1.0; - bcy.lCode=NATURAL; - bcy.rCode=NATURAL; - bcy.lVal=1.0; - bcy.rVal=1.0; + bcy.lCode = NATURAL; + bcy.rCode = NATURAL; + bcy.lVal = 1.0; + bcy.rVal = 1.0; - bcz.lCode=NATURAL; - bcz.rCode=NATURAL; - bcz.lVal=1.0; - bcz.rVal=1.0; + bcz.lCode = NATURAL; + bcz.rCode = NATURAL; + bcz.lVal = 1.0; + bcz.rVal = 1.0; //hack for QMC_MIXED_PRECISION to interface to UBspline_3d_d - vector sk_fp(sk.begin(),sk.end()); - UBspline_3d_d * spline = create_UBspline_3d_d(esgridx,esgridy,esgridz, - bcx, bcy, bcz, - sk_fp.data()); + vector sk_fp(sk.begin(), sk.end()); + UBspline_3d_d* spline = create_UBspline_3d_d(esgridx, esgridy, esgridz, bcx, bcy, bcz, sk_fp.data()); return spline; - } void QMCFiniteSize::build_spherical_grid(IndexType mtheta, IndexType mphi) { - sphericalgrid.resize(mtheta*mphi); - RealType dphi=2*M_PI/RealType(mphi-1); - RealType dcostheta=2.0/RealType(mtheta-1); + sphericalgrid.resize(mtheta * mphi); + RealType dphi = 2 * M_PI / RealType(mphi - 1); + RealType dcostheta = 2.0 / RealType(mtheta - 1); PosType tmp; - for(IndexType i=0; iLattice.k_unit(tmp); - + sphericalgrid[gindex] = P->Lattice.k_unit(tmp); } - - } -NUBspline_1d_d* QMCFiniteSize::spline_clamped(vector& grid, vector& vals, RealType lVal, RealType rVal) +NUBspline_1d_d* QMCFiniteSize::spline_clamped(vector& grid, + vector& vals, + RealType lVal, + RealType rVal) { //hack to interface to NUgrid stuff in double prec for MIXED build vector grid_fp(grid.begin(), grid.end()); - NUgrid* grid1d = create_general_grid(grid_fp.data(),grid_fp.size()); + NUgrid* grid1d = create_general_grid(grid_fp.data(), grid_fp.size()); BCtype_d xBC; - xBC.lVal=lVal; - xBC.rVal=rVal; - xBC.lCode=DERIV1; - xBC.rCode=DERIV1; + xBC.lVal = lVal; + xBC.rVal = rVal; + xBC.lCode = DERIV1; + xBC.rCode = DERIV1; //hack to interface to NUgrid stuff in double prec for MIXED build vector vals_fp(vals.begin(), vals.end()); - return create_NUBspline_1d_d(grid1d,xBC,vals_fp.data()); + return create_NUBspline_1d_d(grid1d, xBC, vals_fp.data()); } - //Integrate the spline using Simpson's 5/8 rule. For Bsplines, this should be exact +//Integrate the spline using Simpson's 5/8 rule. For Bsplines, this should be exact //provided your delta is smaller than the smallest bspline mesh spacing. // JPT 13/03/2018 - Fixed an intermittant segfault that occurred b/c // eval_NUB_spline_1d_d sometimes went out of bounds. QMCFiniteSize::RealType QMCFiniteSize::integrate_spline(NUBspline_1d_d* spline, RealType a, RealType b, IndexType N) { - if ( N % 2 != 0 ) // if N odd, warn that destruction is imminent - { - cerr << "Warning in integrate_spline: N must be even!\n"; - N = N - 1; // No risk of overflow - } + if (N % 2 != 0) // if N odd, warn that destruction is imminent + { + cerr << "Warning in integrate_spline: N must be even!\n"; + N = N - 1; // No risk of overflow + } - RealType eps = (b-a)/RealType(N); - RealType sum = 0.0; + RealType eps = (b - a) / RealType(N); + RealType sum = 0.0; FullPrecRealType tmp = 0.0; //hack to interface to NUBspline_1d_d - RealType xi = 0.0; - for (int i=1; iSK->KLists; - vector > kpts= Klist.kpts; //These are in reduced coordinates. - //Easier to spline, but will have to convert - //for real space integration. + KContainer Klist = P->SK->KLists; + vector> kpts = Klist.kpts; //These are in reduced coordinates. + //Easier to spline, but will have to convert + //for real space integration. IndexType Ne = P->getTotalNum(); - vector sk(kpts.size()),skerr(kpts.size()); + vector sk(kpts.size()), skerr(kpts.size()); - if(!skparser->has_grid()) + if (!skparser->has_grid()) skparser->set_grid(kpts); cout << "Grid computed.\n"; - sk=skparser->get_sk_raw(); - skerr=skparser->get_skerr_raw(); + sk = skparser->get_sk_raw(); + skerr = skparser->get_skerr_raw(); - if(skparser->is_normalized()==false) + if (skparser->is_normalized() == false) { - for(int i=0; ievaluate_w_sk(Klist.kshell,sk.data()); + RealType V = 0.5 * AA->evaluate_w_sk(Klist.kshell, sk.data()); vector vsk_1d(Klist.kshell.size()); // Average within each shell - for(int ks=0; ksFk_symm[ks] - << "\n"; - } + app_log() << setw(12) << "k" << setw(12) << "S(k)" << setw(12) << "vk" + << "\n"; + for (int ks = 0; ks < Klist.kshell.size() - 1; ks++) + { + app_log() << setw(12) << setprecision(8) << std::sqrt(Klist.ksq[Klist.kshell[ks]]) << setw(12) << setprecision(8) + << vsk_1d[ks] << setw(12) << setprecision(8) << AA->Fk_symm[ks] << "\n"; + } - UBspline_3d_d* sk3d_spline = getSkSpline(vsk_1d[Klist.kshell.size()-2]); + UBspline_3d_d* sk3d_spline = getSkSpline(vsk_1d[Klist.kshell.size() - 2]); - RealType xstart(-4.0),xend(4.0); - RealType ystart(-4.0),yend(4.0); - RealType zstart(-4.0),zend(4.0); + RealType xstart(-4.0), xend(4.0); + RealType ystart(-4.0), yend(4.0); + RealType zstart(-4.0), zend(4.0); - RealType dx,dy,dz; - RealType nx(16),ny(16),nz(16); + RealType dx, dy, dz; + RealType nx(16), ny(16), nz(16); - dx=(xend-xstart)/RealType(nx); - dy=(yend-ystart)/RealType(ny); - dz=(zend-zstart)/RealType(nz); + dx = (xend - xstart) / RealType(nx); + dy = (yend - ystart) / RealType(ny); + dz = (zend - zstart) / RealType(nz); - build_spherical_grid(mtheta,mphi); + build_spherical_grid(mtheta, mphi); vector Amat; - getSkInfo(sk3d_spline,Amat); + getSkInfo(sk3d_spline, Amat); app_log() << "\n=========================================================\n"; app_log() << " S(k) Info \n"; app_log() << "=========================================================\n"; app_log() << "S(k) anisotropy near k=0\n"; app_log() << "------------------------\n"; - app_log() << " a_xx = "<get_kc(); - RealType nk=100; - RealType kdel=kmax/(nk-1.0); + RealType kmax = AA->get_kc(); + RealType nk = 100; + RealType kdel = kmax / (nk - 1.0); - app_log()<< "\nSpherically averaged splined S(k):\n"; - app_log() << setw(12) << "k" << setw(12) << "S(k)" << "\n"; - for(int k=0; k nonunigrid1d(ngrid+2); //The +2 includes the k=0 point and the k=kmax point. - nonunigrid1d[0] = 0.0; - nonunigrid1d[ngrid+1] = kmax; + IndexType ngrid = Klist.kshell.size() - 1; + vector nonunigrid1d(ngrid + 2); //The +2 includes the k=0 point and the k=kmax point. + nonunigrid1d[0] = 0.0; + nonunigrid1d[ngrid + 1] = kmax; - vector k2vksk(ngrid+2); - k2vksk[0] = 0.0; - k2vksk[ngrid+1] = 0.0; + vector k2vksk(ngrid + 2); + k2vksk[0] = 0.0; + k2vksk[ngrid + 1] = 0.0; - for(int ks=0; ksFk_symm[ks]; - k2vksk[ks+1] = 0.5*vk*skavg*kval*kval; + RealType kval = std::sqrt(Klist.ksq[Klist.kshell[ks]]); + nonunigrid1d[ks + 1] = kval; + RealType skavg = sphericalAvgSk(sk3d_spline, kval); + RealType vk = AA->Fk_symm[ks]; + k2vksk[ks + 1] = 0.5 * vk * skavg * kval * kval; } - NUBspline_1d_d* integrand = spline_clamped(nonunigrid1d,k2vksk,0.0,0.0); + NUBspline_1d_d* integrand = spline_clamped(nonunigrid1d, k2vksk, 0.0, 0.0); //Integrate the spline and compute the thermodynamic limit. - RealType integratedval = integrate_spline(integrand,0.0,kmax,100); - RealType intnorm = P->Lattice.Volume/2.0/M_PI/M_PI; //The volume factor here is because 1/Vol is - //included in QMCPACK's v_k. See CoulombFunctor. + RealType integratedval = integrate_spline(integrand, 0.0, kmax, 100); + RealType intnorm = P->Lattice.Volume / 2.0 / M_PI / M_PI; //The volume factor here is because 1/Vol is + //included in QMCPACK's v_k. See CoulombFunctor. // Here are the fsc corrections to potential - RealType rho = RealType(Ne)/P->Lattice.Volume; - RealType rs = std::pow(3.0/(4*M_PI)*P->Lattice.Volume/RealType(Ne),1.0/3.0); - RealType vlo = 2*M_PI*rho*b/RealType(Ne); - RealType vint = intnorm*integratedval; + RealType rho = RealType(Ne) / P->Lattice.Volume; + RealType rs = std::pow(3.0 / (4 * M_PI) * P->Lattice.Volume / RealType(Ne), 1.0 / 3.0); + RealType vlo = 2 * M_PI * rho * b / RealType(Ne); + RealType vint = intnorm * integratedval; RealType vfscorr = vint - V; - RealType tlo = 1.0/RealType(Ne*b*8); + RealType tlo = 1.0 / RealType(Ne * b * 8); app_log() << "\n=========================================================\n"; app_log() << " Finite Size Corrections:\n"; @@ -546,12 +546,13 @@ bool QMCFiniteSize::execute() app_log() << " rs/a0 = " << setw(12) << setprecision(8) << rs << "\n"; app_log() << "\n"; app_log() << " Leading Order Corrections:\n"; - app_log() << " V_LO = " << setw(12) << setprecision(8) << vlo << " [Ha/electron], " << vlo*Ne << " [Ha]\n"; - app_log() << " T_LO = " << setw(12) << setprecision(8) << tlo << " [Ha/electron], " << tlo*Ne << " [Ha]\n"; + app_log() << " V_LO = " << setw(12) << setprecision(8) << vlo << " [Ha/electron], " << vlo * Ne << " [Ha]\n"; + app_log() << " T_LO = " << setw(12) << setprecision(8) << tlo << " [Ha/electron], " << tlo * Ne << " [Ha]\n"; app_log() << " NB: This is a crude estimate of the kinetic energy correction!\n"; app_log() << "\n"; app_log() << " Beyond Leading Order (Integrated corrections):\n"; - app_log() << " V_Int = " << setw(12) << setprecision(8) << vfscorr <<" [Ha/electron], " << vfscorr*Ne << " [Ha]\n"; + app_log() << " V_Int = " << setw(12) << setprecision(8) << vfscorr << " [Ha/electron], " << vfscorr * Ne + << " [Ha]\n"; } -} +} // namespace qmcplusplus diff --git a/src/QMCTools/QMCFiniteSize/QMCFiniteSize.h b/src/QMCTools/QMCFiniteSize/QMCFiniteSize.h index 8a7016f394..b9d59b98e4 100644 --- a/src/QMCTools/QMCFiniteSize/QMCFiniteSize.h +++ b/src/QMCTools/QMCFiniteSize/QMCFiniteSize.h @@ -10,65 +10,61 @@ namespace qmcplusplus { - //class SkParserBase -class QMCFiniteSize: public QMCAppBase,QMCTraits +class QMCFiniteSize : public QMCAppBase, QMCTraits { - public: - typedef LRCoulombSingleton::LRHandlerType LRHandlerType; - typedef LRCoulombSingleton::GridType GridType; - typedef LRCoulombSingleton::RadFunctorType RadFunctorType; - typedef LRHandlerType::mRealType mRealType; - typedef SkParserBase::Grid_t Grid_t; - typedef QMCTraits::RealType RealType; - typedef QMCTraits::FullPrecRealType FullPrecRealType; - typedef QMCTraits::PosType PosType; - QMCFiniteSize(); - QMCFiniteSize(SkParserBase* skparser_i); - ~QMCFiniteSize(){}; +public: + typedef LRCoulombSingleton::LRHandlerType LRHandlerType; + typedef LRCoulombSingleton::GridType GridType; + typedef LRCoulombSingleton::RadFunctorType RadFunctorType; + typedef LRHandlerType::mRealType mRealType; + typedef SkParserBase::Grid_t Grid_t; + typedef QMCTraits::RealType RealType; + typedef QMCTraits::FullPrecRealType FullPrecRealType; + typedef QMCTraits::PosType PosType; + QMCFiniteSize(); + QMCFiniteSize(SkParserBase* skparser_i); + ~QMCFiniteSize(){}; - inline void setSkParser(SkParserBase* skparser_i){skparser=skparser_i;}; - bool validateXML(); - bool execute(); + inline void setSkParser(SkParserBase* skparser_i) { skparser = skparser_i; }; + bool validateXML(); + bool execute(); - void build_spherical_grid(IndexType mtheta, IndexType mphi); - void getSkInfo(UBspline_3d_d* spline, vector& symmatelem); - UBspline_3d_d* getSkSpline(RealType limit=1.0); - RealType sphericalAvgSk(UBspline_3d_d* spline, RealType k); + void build_spherical_grid(IndexType mtheta, IndexType mphi); + void getSkInfo(UBspline_3d_d* spline, vector& symmatelem); + UBspline_3d_d* getSkSpline(RealType limit = 1.0); + RealType sphericalAvgSk(UBspline_3d_d* spline, RealType k); - RealType integrate_spline(NUBspline_1d_d* spline, RealType a, RealType b, IndexType N); - NUBspline_1d_d* spline_clamped(vector& grid, - vector& vals, - RealType lVal, - RealType rVal); - private: - RealType h; //this is for finite differencing. - LRHandlerType* AA; - GridType* myGrid; - RadFunctorType* rVs; + RealType integrate_spline(NUBspline_1d_d* spline, RealType a, RealType b, IndexType N); + NUBspline_1d_d* spline_clamped(vector& grid, vector& vals, RealType lVal, RealType rVal); - ParticleSet* P; +private: + RealType h; //this is for finite differencing. + LRHandlerType* AA; + GridType* myGrid; + RadFunctorType* rVs; - SkParserBase* skparser; - bool processPWH(xmlNodePtr cur); - bool wfnPut(xmlNodePtr cur); + ParticleSet* P; - void initBreakup(); - ParticleSetPool ptclPool; + SkParserBase* skparser; + bool processPWH(xmlNodePtr cur); + bool wfnPut(xmlNodePtr cur); - RealType myConst; - RealType myRcut; + void initBreakup(); + ParticleSetPool ptclPool; - Grid_t gridx; - Grid_t gridy; - Grid_t gridz; + RealType myConst; + RealType myRcut; - IndexType mtheta; - IndexType mphi; - vector sphericalgrid; + Grid_t gridx; + Grid_t gridy; + Grid_t gridz; + IndexType mtheta; + IndexType mphi; + vector sphericalgrid; }; -} +} // namespace qmcplusplus #endif diff --git a/src/QMCTools/QMCFiniteSize/SkParserASCII.cpp b/src/QMCTools/QMCFiniteSize/SkParserASCII.cpp index 3b73152b83..02281ce2ff 100644 --- a/src/QMCTools/QMCFiniteSize/SkParserASCII.cpp +++ b/src/QMCTools/QMCFiniteSize/SkParserASCII.cpp @@ -7,79 +7,78 @@ namespace qmcplusplus { - - typedef SkParserASCII::RealType RealType; typedef SkParserASCII::PosType PosType; -vector > SkParserASCII::read_sk_file(const string& fname) +vector> SkParserASCII::read_sk_file(const string& fname) { - vector > skdata(0); - + vector> skdata(0); + vector tmp(5); - + ifstream f; f.open(fname.c_str(), ifstream::in); - - string tmpstring; //just a sink for getline. - std::getline(f,tmpstring); //skip the first line. - while(!f.eof()) + string tmpstring; //just a sink for getline. + std::getline(f, tmpstring); //skip the first line. + + while (!f.eof()) { - RealType x=0, y=0; - f>>tmp[KX]>>tmp[KY]>>tmp[KZ]>>tmp[SK]>>tmp[SKERR]; - //corresponds to kx, ky, kz, S(k), err - if(!f.eof()) skdata.push_back(tmp); + RealType x = 0, y = 0; + f >> tmp[KX] >> tmp[KY] >> tmp[KZ] >> tmp[SK] >> tmp[SKERR]; + //corresponds to kx, ky, kz, S(k), err + if (!f.eof()) + skdata.push_back(tmp); } - + return skdata; } -vector SkParserASCII::get_grid_from_data(vector >& filedata) +vector SkParserASCII::get_grid_from_data(vector>& filedata) { vector kgrid(filedata.size()); - - for(int i=0; i SkParserASCII::get_sk_from_data(vector >& filedata) +vector SkParserASCII::get_sk_from_data(vector>& filedata) { vector sk(filedata.size()); - for(int i=0; i SkParserASCII::get_skerr_from_data(vector >& filedata) +vector SkParserASCII::get_skerr_from_data(vector>& filedata) { vector skerr(filedata.size()); - for(int i=0; i > rawdata(0); - rawdata=read_sk_file(fname); - kgridraw=get_grid_from_data(rawdata); - skraw=get_sk_from_data(rawdata); - skerr_raw=get_skerr_from_data(rawdata); - - -// cout<<"Ok. In SkParserASCII\n"; -// cout<<" print kgridraw, skraw, skerr\n"; -// for(int i=0; i> rawdata(0); + rawdata = read_sk_file(fname); + kgridraw = get_grid_from_data(rawdata); + skraw = get_sk_from_data(rawdata); + skerr_raw = get_skerr_from_data(rawdata); + + + // cout<<"Ok. In SkParserASCII\n"; + // cout<<" print kgridraw, skraw, skerr\n"; + // for(int i=0; i > read_sk_file(const string& fname); - vector get_grid_from_data(vector >& data); - vector get_sk_from_data(vector >& data); - vector get_skerr_from_data(vector >& data); +public: + SkParserASCII(){}; + ~SkParserASCII(){}; + + enum data_layout + { + KX, + KY, + KZ, + SK, + SKERR + }; + + bool parse(const string& fname); + +private: + vector> read_sk_file(const string& fname); + vector get_grid_from_data(vector>& data); + vector get_sk_from_data(vector>& data); + vector get_skerr_from_data(vector>& data); }; -} +} // namespace qmcplusplus #endif diff --git a/src/QMCTools/QMCFiniteSize/SkParserBase.cpp b/src/QMCTools/QMCFiniteSize/SkParserBase.cpp index 809b24995b..81a7c9d8e8 100644 --- a/src/QMCTools/QMCFiniteSize/SkParserBase.cpp +++ b/src/QMCTools/QMCFiniteSize/SkParserBase.cpp @@ -4,10 +4,7 @@ namespace qmcplusplus { - -SkParserBase::SkParserBase(): isParseSuccess(false), - isGridComputed(false), - isSkComputed(false) +SkParserBase::SkParserBase() : isParseSuccess(false), isGridComputed(false), isSkComputed(false) { skraw.resize(0); sk.resize(0); @@ -15,121 +12,121 @@ SkParserBase::SkParserBase(): isParseSuccess(false), skerr_raw.resize(0); kgridraw.resize(0); kgrid.resize(0); - } void SkParserBase::compute_grid() { - if(!isParseSuccess) APP_ABORT("SkParserBase::compute_grid(..) : Initial parse failed"); - -// cout<<" We're about to get grid info...\n"; - RealType lx(0),rx(0); - RealType ly(0),ry(0); - RealType lz(0),rz(0); - - RealType dx(0),dy(0),dz(0); - IndexType Nx(0),Ny(0),Nz(0); - get_gridinfo_from_posgrid(kgridraw,0,lx,rx,dx,Nx); - get_gridinfo_from_posgrid(kgridraw,1,ly,ry,dy,Ny); - get_gridinfo_from_posgrid(kgridraw,2,lz,rz,dz,Nz); - - // cout<<" Done with grid info...\n"; - kgrid.resize(Nx*Ny*Nz); - - xgrid.set(lx,rx,Nx); - ygrid.set(ly,ry,Ny); - zgrid.set(lz,rz,Nz); - - - isGridComputed=true; + if (!isParseSuccess) + APP_ABORT("SkParserBase::compute_grid(..) : Initial parse failed"); + + // cout<<" We're about to get grid info...\n"; + RealType lx(0), rx(0); + RealType ly(0), ry(0); + RealType lz(0), rz(0); + + RealType dx(0), dy(0), dz(0); + IndexType Nx(0), Ny(0), Nz(0); + get_gridinfo_from_posgrid(kgridraw, 0, lx, rx, dx, Nx); + get_gridinfo_from_posgrid(kgridraw, 1, ly, ry, dy, Ny); + get_gridinfo_from_posgrid(kgridraw, 2, lz, rz, dz, Nz); + + // cout<<" Done with grid info...\n"; + kgrid.resize(Nx * Ny * Nz); + + xgrid.set(lx, rx, Nx); + ygrid.set(ly, ry, Ny); + zgrid.set(lz, rz, Nz); + + + isGridComputed = true; } -void SkParserBase::set_grid(const vector >& kgridraw1) +void SkParserBase::set_grid(const vector>& kgridraw1) { kgridraw.resize(kgridraw1.size()); - for(IndexType i=0; i& kgridraw1) { - if(skraw.size() != kgridraw1.size()) + if (skraw.size() != kgridraw1.size()) APP_ABORT("SkParserBase::set_grid: S(k) and k-grid don't match"); - kgridraw=kgridraw1; + kgridraw = kgridraw1; compute_grid(); } void SkParserBase::get_grid(Grid_t& xgrid_i, Grid_t& ygrid_i, Grid_t& zgrid_i) { -// cout<<"In get_grid(..)\n"; - if(!isGridComputed) compute_grid(); -// cout<<"done with compute_grid()\n"; - xgrid_i.set(xgrid.rmin(),xgrid.rmax(),xgrid.size()); - ygrid_i.set(ygrid.rmin(),ygrid.rmax(),ygrid.size()); - zgrid_i.set(zgrid.rmin(),zgrid.rmax(),zgrid.size()); - + // cout<<"In get_grid(..)\n"; + if (!isGridComputed) + compute_grid(); + // cout<<"done with compute_grid()\n"; + xgrid_i.set(xgrid.rmin(), xgrid.rmax(), xgrid.size()); + ygrid_i.set(ygrid.rmin(), ygrid.rmax(), ygrid.size()); + zgrid_i.set(zgrid.rmin(), zgrid.rmax(), zgrid.size()); } void SkParserBase::compute_sk() { - if(!isParseSuccess) + if (!isParseSuccess) APP_ABORT("SkParserBase::compute_sk() : Initial parse failed"); -// cout<<"In compute_sk()\n"; - - if(kgridraw.size() != skraw.size()) + // cout<<"In compute_sk()\n"; + + if (kgridraw.size() != skraw.size()) APP_ABORT("SkParserBase::compute_sk() : Kgrid and SK not the same size"); - if(!isGridComputed) compute_grid(); - - IndexType nx(0),ny(0),nz(0); - IndexType Nx(0),Ny(0),Nz(0); + if (!isGridComputed) + compute_grid(); + + IndexType nx(0), ny(0), nz(0); + IndexType Nx(0), Ny(0), Nz(0); IndexType newindex(0); - Nx=xgrid.size(); - Ny=ygrid.size(); - Nz=zgrid.size(); + Nx = xgrid.size(); + Ny = ygrid.size(); + Nz = zgrid.size(); - sk.resize(Nx*Ny*Nz); - skerr.resize(Nx*Ny*Nz); + sk.resize(Nx * Ny * Nz); + skerr.resize(Nx * Ny * Nz); //set k=(0,0,0), S(0)=0, Serr(0)=0 - - nx=xgrid.getIndex(0); - ny=ygrid.getIndex(0); - nz=zgrid.getIndex(0); - - newindex=nx*Ny*Nz+ny*Nz+nz; - - kgrid[newindex]=0; - sk[newindex]=0.0; - skerr[newindex]=0.0; - - for(IndexType i=0; i& sk_i, vector& skerr_i) { -// cout<<"In get_sk(..)\n"; - if(!isSkComputed) compute_sk(); + // cout<<"In get_sk(..)\n"; + if (!isSkComputed) + compute_sk(); - sk_i=sk; - skerr_i=skerr; + sk_i = sk; + skerr_i = skerr; } -} +} // namespace qmcplusplus diff --git a/src/QMCTools/QMCFiniteSize/SkParserBase.h b/src/QMCTools/QMCFiniteSize/SkParserBase.h index 7918f98b70..31e8c3777b 100644 --- a/src/QMCTools/QMCFiniteSize/SkParserBase.h +++ b/src/QMCTools/QMCFiniteSize/SkParserBase.h @@ -1,7 +1,7 @@ #ifndef SK_PARSER_BASE_H #define SK_PARSER_BASE_H -#include "einspline/bspline.h" +#include "einspline/bspline.h" #include "einspline/bspline_structs.h" #include "Configuration.h" #include "Numerics/OneDimGridBase.h" @@ -12,53 +12,51 @@ namespace qmcplusplus { using namespace std; -class SkParserBase: public QMCTraits +class SkParserBase : public QMCTraits { - public: - typedef LinearGrid Grid_t; - - SkParserBase(); - ~SkParserBase(){}; - - virtual bool parse(const string& fname)=0; - - void get_grid(Grid_t& xgrid, Grid_t& ygrid, Grid_t& zgrid); - void get_sk(vector& sk, vector& skerr); - - vector get_grid_raw(){return kgridraw;}; - vector get_sk_raw(){return skraw;}; - vector get_skerr_raw(){return skerr_raw;}; - - void compute_sk(); - void set_grid(const vector& gridpoints); - void set_grid(const vector >& gridpoints); - - void compute_grid(); - - inline bool is_normalized(){return isNormalized;} - inline bool has_grid(){return hasGrid;} - protected: - - bool isParseSuccess; - bool isGridComputed; - bool isSkComputed; - bool hasGrid; - bool isNormalized; - - Grid_t xgrid; - Grid_t ygrid; - Grid_t zgrid; - - vector skraw; - vector skerr_raw; - vector kgridraw; - - vector sk; - vector skerr; - vector kgrid; - - +public: + typedef LinearGrid Grid_t; + + SkParserBase(); + ~SkParserBase(){}; + + virtual bool parse(const string& fname) = 0; + + void get_grid(Grid_t& xgrid, Grid_t& ygrid, Grid_t& zgrid); + void get_sk(vector& sk, vector& skerr); + + vector get_grid_raw() { return kgridraw; }; + vector get_sk_raw() { return skraw; }; + vector get_skerr_raw() { return skerr_raw; }; + + void compute_sk(); + void set_grid(const vector& gridpoints); + void set_grid(const vector>& gridpoints); + + void compute_grid(); + + inline bool is_normalized() { return isNormalized; } + inline bool has_grid() { return hasGrid; } + +protected: + bool isParseSuccess; + bool isGridComputed; + bool isSkComputed; + bool hasGrid; + bool isNormalized; + + Grid_t xgrid; + Grid_t ygrid; + Grid_t zgrid; + + vector skraw; + vector skerr_raw; + vector kgridraw; + + vector sk; + vector skerr; + vector kgrid; }; -} +} // namespace qmcplusplus #endif diff --git a/src/QMCTools/QMCFiniteSize/SkParserScalarDat.cpp b/src/QMCTools/QMCFiniteSize/SkParserScalarDat.cpp index 43a6e5a123..e0012200e6 100644 --- a/src/QMCTools/QMCFiniteSize/SkParserScalarDat.cpp +++ b/src/QMCTools/QMCFiniteSize/SkParserScalarDat.cpp @@ -7,118 +7,116 @@ namespace qmcplusplus { - - typedef SkParserScalarDat::RealType RealType; typedef SkParserScalarDat::PosType PosType; void SkParserScalarDat::read_sk_file(const string& fname) { - IndexType IDENT=7; //This is the position of character which denotes difference - //between rhok_e_e_X, rhok_e_i_X, and rhok_e_r_X. Either e,i, or r. - vector > skdata(0); - + IndexType IDENT = 7; //This is the position of character which denotes difference + //between rhok_e_e_X, rhok_e_i_X, and rhok_e_r_X. Either e,i, or r. + vector> skdata(0); + vector rho_ee(0); vector rho_ee_err(0); vector rho_i(0); vector rho_r(0); vector rho_i_err(0); vector rho_r_err(0); - + ifstream f; f.open(fname.c_str(), ifstream::in); - - string obsname(""),eq(""),pm(""); //just a sink for getline. - RealType val_tmp(0.0),err_tmp(0.0); - + string obsname(""), eq(""), pm(""); //just a sink for getline. + RealType val_tmp(0.0), err_tmp(0.0); + - while(!f.eof()) + while (!f.eof()) { - f>>obsname>>eq>>val_tmp>>pm>>err_tmp; - - if(obsname.find("rhok_e_") != string::npos) + f >> obsname >> eq >> val_tmp >> pm >> err_tmp; + + if (obsname.find("rhok_e_") != string::npos) { - //Great. Found the sk data. Now to determine if its rhok*rhok, Re(Rhok), or Im(rhok) - if(obsname[IDENT]=='e') + //Great. Found the sk data. Now to determine if its rhok*rhok, Re(Rhok), or Im(rhok) + if (obsname[IDENT] == 'e') { -// app_log()<<" rho_ee_"< - -// app_log()<<"DEBUG:\n"; -// app_log()<<"i sk skerr rho_ee rho_ee_err rho_r rho_r_err rho_i rho_i_err\n"; - for(IndexType i=0; i3.0) - r_r=rho_r[i]; - if(rho_i_err[i]==0 || std::abs(rho_i[i])/rho_i_err[i]>3.0) - r_i=rho_i[i]; - - skraw[i]=rho_ee[i]-(r_r*r_r+r_i*r_i); // = |rho_k|^2 - skerr_raw[i]=rho_ee_err[i]; //Actual error distribution is a gaussian + a product distribution. - //However, error in rho-k*rhok is drastically larger than rhok, so - //we ignore the rhok contribution. - - // app_log()< 3.0) + r_r = rho_r[i]; + if (rho_i_err[i] == 0 || std::abs(rho_i[i]) / rho_i_err[i] > 3.0) + r_i = rho_i[i]; + + skraw[i] = rho_ee[i] - (r_r * r_r + r_i * r_i); // = |rho_k|^2 + skerr_raw[i] = rho_ee_err[i]; //Actual error distribution is a gaussian + a product distribution. + //However, error in rho-k*rhok is drastically larger than rhok, so + //we ignore the rhok contribution. + + // app_log()< > rawdata(0); + // vector > rawdata(0); read_sk_file(fname); - // kgridraw=get_grid_from_data(rawdata); - // skraw=get_sk_from_data(rawdata); -// skerr_raw=get_skerr_from_data(rawdata); - - -// cout<<"Ok. In SkParserScalarDat\n"; -// cout<<" print kgridraw, skraw, skerr\n"; -// for(int i=0; i Date: Wed, 4 Mar 2020 17:19:48 -0700 Subject: [PATCH 05/24] removed empty file SkParserHDF5.h --- src/QMCTools/QMCFiniteSize/SkParserHDF5.h | 0 1 file changed, 0 insertions(+), 0 deletions(-) delete mode 100644 src/QMCTools/QMCFiniteSize/SkParserHDF5.h diff --git a/src/QMCTools/QMCFiniteSize/SkParserHDF5.h b/src/QMCTools/QMCFiniteSize/SkParserHDF5.h deleted file mode 100644 index e69de29bb2..0000000000 From 0326b058d6f387e9153ac036100fd019c038fc17 Mon Sep 17 00:00:00 2001 From: camelto2 Date: Thu, 5 Mar 2020 17:30:26 -0700 Subject: [PATCH 06/24] remove unused code --- src/QMCTools/QMCFiniteSize/QMCFiniteSize.cpp | 11 ----------- 1 file changed, 11 deletions(-) diff --git a/src/QMCTools/QMCFiniteSize/QMCFiniteSize.cpp b/src/QMCTools/QMCFiniteSize/QMCFiniteSize.cpp index 7356829c99..a703b82ef2 100644 --- a/src/QMCTools/QMCFiniteSize/QMCFiniteSize.cpp +++ b/src/QMCTools/QMCFiniteSize/QMCFiniteSize.cpp @@ -453,17 +453,6 @@ bool QMCFiniteSize::execute() UBspline_3d_d* sk3d_spline = getSkSpline(vsk_1d[Klist.kshell.size() - 2]); - RealType xstart(-4.0), xend(4.0); - RealType ystart(-4.0), yend(4.0); - RealType zstart(-4.0), zend(4.0); - - RealType dx, dy, dz; - RealType nx(16), ny(16), nz(16); - - dx = (xend - xstart) / RealType(nx); - dy = (yend - ystart) / RealType(ny); - dz = (zend - zstart) / RealType(nz); - build_spherical_grid(mtheta, mphi); vector Amat; getSkInfo(sk3d_spline, Amat); From 9493edb5826219774ac22f886eecdb42ba31668b Mon Sep 17 00:00:00 2001 From: camelto2 Date: Tue, 10 Mar 2020 08:42:44 -0600 Subject: [PATCH 07/24] improved spherical grid and handling cases outside spline grid --- src/QMCTools/QMCFiniteSize/QMCFiniteSize.cpp | 102 +++++++++++++------ src/QMCTools/QMCFiniteSize/QMCFiniteSize.h | 1 - src/QMCTools/QMCFiniteSize/SkParserASCII.cpp | 1 + src/QMCTools/QMCFiniteSize/SkParserBase.cpp | 4 +- 4 files changed, 77 insertions(+), 31 deletions(-) diff --git a/src/QMCTools/QMCFiniteSize/QMCFiniteSize.cpp b/src/QMCTools/QMCFiniteSize/QMCFiniteSize.cpp index a703b82ef2..643d101910 100644 --- a/src/QMCTools/QMCFiniteSize/QMCFiniteSize.cpp +++ b/src/QMCTools/QMCFiniteSize/QMCFiniteSize.cpp @@ -161,7 +161,25 @@ QMCFiniteSize::RealType QMCFiniteSize::sphericalAvgSk(UBspline_3d_d* spline, Rea IndexType ngrid = sphericalgrid.size(); for (IndexType i = 0; i < ngrid; i++) { - kvec = k * sphericalgrid[i]; + kvec =k * sphericalgrid[i]; + if (kvec[0] <= gridx.lower_bound || kvec[0] >= gridx.upper_bound ) + { + //cout << "skipping x: " << kvec << " " << k << endl; + sum += 1; + continue; + } + if (kvec[1] <= gridy.lower_bound || kvec[1] >= gridy.upper_bound ) + { + //cout << "skipping y: " << kvec << " " << k << endl; + sum += 1; + continue; + } + if (kvec[2] <= gridz.lower_bound || kvec[2] >= gridz.upper_bound ) + { + //cout << "skipping z: " << kvec << " " << k << endl; + sum += 1; + continue; + } eval_UBspline_3d_d(spline, kvec[0], kvec[1], kvec[2], &val); sum += RealType(val); } @@ -303,33 +321,59 @@ UBspline_3d_d* QMCFiniteSize::getSkSpline(RealType limit) void QMCFiniteSize::build_spherical_grid(IndexType mtheta, IndexType mphi) { - sphericalgrid.resize(mtheta * mphi); - RealType dphi = 2 * M_PI / RealType(mphi - 1); - RealType dcostheta = 2.0 / RealType(mtheta - 1); - - PosType tmp; - - - for (IndexType i = 0; i < mtheta; i++) - for (IndexType j = 0; j < mphi; j++) + //sphericalgrid.resize(mtheta * mphi); + //RealType dphi = 2 * M_PI / RealType(mphi - 1); + //RealType dcostheta = 2.0 / RealType(mtheta - 1); + + //PosType tmp; + + + //cout << "SPHERICAL_GRID: " << mtheta*mphi << endl; + //for (IndexType i = 0; i < mtheta; i++) + // for (IndexType j = 0; j < mphi; j++) + // { + // IndexType gindex = i * mtheta + j; + + // RealType costheta = -1.0 + dcostheta * i; + // RealType theta = std::acos(costheta); + // RealType sintheta = std::sin(theta); + + // RealType phi = dphi * j; + // RealType sinphi = std::sin(phi); + // RealType cosphi = std::cos(phi); + // tmp[0] = sintheta * cosphi; + // tmp[1] = sintheta * sinphi; + // tmp[2] = costheta; + + // //we do this last transformation because S(k) is splined in the lattice + // //kvector units, and not the cartesian ones. + // sphericalgrid[gindex] = P->Lattice.k_unit(tmp); + // } + + + //Spherical grid from https://www.cmu.edu/biolphys/deserno/pdf/sphere_equi.pdf + RealType alpha = 4.0 * M_PI / (mtheta * mphi); + RealType d = std::sqrt(alpha); + RealType Mt = int(std::round(M_PI / d)); + RealType Dt = M_PI / Mt; + RealType Dp = alpha / Dt; + int count = 0; + for (int m = 0; m < Mt; m++) + { + RealType theta = M_PI * (m + 0.5) / Mt; + RealType Mp = int(std::round(2 * M_PI * std::sin(theta) / Dp)); + for (int n = 0; n < Mp; n++) { - IndexType gindex = i * mtheta + j; - - RealType costheta = -1.0 + dcostheta * i; - RealType theta = std::acos(costheta); - RealType sintheta = std::sin(theta); - - RealType phi = dphi * j; - RealType sinphi = std::sin(phi); - RealType cosphi = std::cos(phi); - tmp[0] = sintheta * cosphi; - tmp[1] = sintheta * sinphi; - tmp[2] = costheta; - - //we do this last transformation because S(k) is splined in the lattice - //kvector units, and not the cartesian ones. - sphericalgrid[gindex] = P->Lattice.k_unit(tmp); + IndexType gindex = m * mtheta + n; + RealType phi = 2 * M_PI * n / Mp; + PosType tmp; + tmp[0] = std::sin(theta)*std::cos(phi); + tmp[1] = std::sin(theta)*std::sin(phi); + tmp[2] = std::cos(theta); + sphericalgrid.push_back(P->Lattice.k_unit(tmp)); } + } + } @@ -347,7 +391,6 @@ NUBspline_1d_d* QMCFiniteSize::spline_clamped(vector& grid, xBC.rVal = rVal; xBC.lCode = DERIV1; xBC.rCode = DERIV1; - //hack to interface to NUgrid stuff in double prec for MIXED build vector vals_fp(vals.begin(), vals.end()); return create_NUBspline_1d_d(grid1d, xBC, vals_fp.data()); @@ -398,7 +441,6 @@ bool QMCFiniteSize::execute() //Easier to spline, but will have to convert //for real space integration. - IndexType Ne = P->getTotalNum(); vector sk(kpts.size()), skerr(kpts.size()); if (!skparser->has_grid()) @@ -409,6 +451,7 @@ bool QMCFiniteSize::execute() sk = skparser->get_sk_raw(); skerr = skparser->get_skerr_raw(); + IndexType Ne = P->getTotalNum(); if (skparser->is_normalized() == false) { for (int i = 0; i < sk.size(); i++) @@ -451,9 +494,10 @@ bool QMCFiniteSize::execute() << vsk_1d[ks] << setw(12) << setprecision(8) << AA->Fk_symm[ks] << "\n"; } - UBspline_3d_d* sk3d_spline = getSkSpline(vsk_1d[Klist.kshell.size() - 2]); + UBspline_3d_d* sk3d_spline = getSkSpline(); build_spherical_grid(mtheta, mphi); + vector Amat; getSkInfo(sk3d_spline, Amat); diff --git a/src/QMCTools/QMCFiniteSize/QMCFiniteSize.h b/src/QMCTools/QMCFiniteSize/QMCFiniteSize.h index b9d59b98e4..772f92c060 100644 --- a/src/QMCTools/QMCFiniteSize/QMCFiniteSize.h +++ b/src/QMCTools/QMCFiniteSize/QMCFiniteSize.h @@ -10,7 +10,6 @@ namespace qmcplusplus { -//class SkParserBase class QMCFiniteSize : public QMCAppBase, QMCTraits { public: diff --git a/src/QMCTools/QMCFiniteSize/SkParserASCII.cpp b/src/QMCTools/QMCFiniteSize/SkParserASCII.cpp index 02281ce2ff..579fe292be 100644 --- a/src/QMCTools/QMCFiniteSize/SkParserASCII.cpp +++ b/src/QMCTools/QMCFiniteSize/SkParserASCII.cpp @@ -44,6 +44,7 @@ vector SkParserASCII::get_grid_from_data(vector>& file kgrid[i][1] = filedata[i][KY]; kgrid[i][2] = filedata[i][KZ]; } + return kgrid; } diff --git a/src/QMCTools/QMCFiniteSize/SkParserBase.cpp b/src/QMCTools/QMCFiniteSize/SkParserBase.cpp index 81a7c9d8e8..c6380da2ab 100644 --- a/src/QMCTools/QMCFiniteSize/SkParserBase.cpp +++ b/src/QMCTools/QMCFiniteSize/SkParserBase.cpp @@ -43,6 +43,8 @@ void SkParserBase::compute_grid() void SkParserBase::set_grid(const vector>& kgridraw1) { + if (skraw.size() != kgridraw1.size()) + APP_ABORT("SkParserBase::set_grid: S(k) and k-grid don't match"); kgridraw.resize(kgridraw1.size()); for (IndexType i = 0; i < kgridraw.size(); i++) for (IndexType j = 0; j < OHMMS_DIM; j++) @@ -116,9 +118,9 @@ void SkParserBase::compute_sk() skerr[newindex] = skerr_raw[i]; } - isSkComputed = true; } + void SkParserBase::get_sk(vector& sk_i, vector& skerr_i) { // cout<<"In get_sk(..)\n"; From c74189515f88cb23e521cdccfe19651be65fa28b Mon Sep 17 00:00:00 2001 From: camelto2 Date: Tue, 10 Mar 2020 08:58:10 -0600 Subject: [PATCH 08/24] add warning for S(k) not being convegred --- src/QMCTools/QMCFiniteSize/QMCFiniteSize.cpp | 9 +++++++++ 1 file changed, 9 insertions(+) diff --git a/src/QMCTools/QMCFiniteSize/QMCFiniteSize.cpp b/src/QMCTools/QMCFiniteSize/QMCFiniteSize.cpp index 643d101910..f004f01bf2 100644 --- a/src/QMCTools/QMCFiniteSize/QMCFiniteSize.cpp +++ b/src/QMCTools/QMCFiniteSize/QMCFiniteSize.cpp @@ -494,6 +494,15 @@ bool QMCFiniteSize::execute() << vsk_1d[ks] << setw(12) << setprecision(8) << AA->Fk_symm[ks] << "\n"; } + if (vsk_1d[Klist.kshell.size()-2] < 0.99) + { + app_log() << "####################################################################\n"; + app_log() << "WARNING: The S(k) in the largest kshell is less than 0.99\n"; + app_log() << " This code assumes the S(k) is converged to 1.0 at large k\n"; + app_log() << " You may need to rerun with a larger LR_dim_cutoff\n"; + app_log() << "####################################################################\n"; + } + UBspline_3d_d* sk3d_spline = getSkSpline(); build_spherical_grid(mtheta, mphi); From 901c0ef19797e14feb1430d01be37a5b5de2fc85 Mon Sep 17 00:00:00 2001 From: camelto2 Date: Tue, 10 Mar 2020 09:10:51 -0600 Subject: [PATCH 09/24] small fix --- src/QMCTools/QMCFiniteSize/QMCFiniteSize.cpp | 25 ++++++++------------ 1 file changed, 10 insertions(+), 15 deletions(-) diff --git a/src/QMCTools/QMCFiniteSize/QMCFiniteSize.cpp b/src/QMCTools/QMCFiniteSize/QMCFiniteSize.cpp index f004f01bf2..d985090aee 100644 --- a/src/QMCTools/QMCFiniteSize/QMCFiniteSize.cpp +++ b/src/QMCTools/QMCFiniteSize/QMCFiniteSize.cpp @@ -162,26 +162,21 @@ QMCFiniteSize::RealType QMCFiniteSize::sphericalAvgSk(UBspline_3d_d* spline, Rea for (IndexType i = 0; i < ngrid; i++) { kvec =k * sphericalgrid[i]; + bool inx = true; + bool iny = true; + bool inz = true; if (kvec[0] <= gridx.lower_bound || kvec[0] >= gridx.upper_bound ) - { - //cout << "skipping x: " << kvec << " " << k << endl; - sum += 1; - continue; - } + inx = false; if (kvec[1] <= gridy.lower_bound || kvec[1] >= gridy.upper_bound ) - { - //cout << "skipping y: " << kvec << " " << k << endl; - sum += 1; - continue; - } + iny = false; if (kvec[2] <= gridz.lower_bound || kvec[2] >= gridz.upper_bound ) + inz = false; + if ( !(inx & iny & inz) ) sum += 1; + else { - //cout << "skipping z: " << kvec << " " << k << endl; - sum += 1; - continue; + eval_UBspline_3d_d(spline, kvec[0], kvec[1], kvec[2], &val); + sum += RealType(val); } - eval_UBspline_3d_d(spline, kvec[0], kvec[1], kvec[2], &val); - sum += RealType(val); } return sum / RealType(ngrid); From d21f65bfb121304d9df04471a741dae435708a7c Mon Sep 17 00:00:00 2001 From: camelto2 Date: Tue, 10 Mar 2020 15:27:45 -0600 Subject: [PATCH 10/24] isolate qmcfinitesize in cmake --- src/QMCTools/CMakeLists.txt | 16 +++++++++++----- 1 file changed, 11 insertions(+), 5 deletions(-) diff --git a/src/QMCTools/CMakeLists.txt b/src/QMCTools/CMakeLists.txt index 37bad478c0..57209bb027 100644 --- a/src/QMCTools/CMakeLists.txt +++ b/src/QMCTools/CMakeLists.txt @@ -33,10 +33,6 @@ SET(MOSRCS GamesFMOParser.cpp QPParser.cpp LCAOHDFParser.cpp - QMCFiniteSize/QMCFiniteSize.cpp - QMCFiniteSize/SkParserBase.cpp - QMCFiniteSize/SkParserASCII.cpp - QMCFiniteSize/SkParserScalarDat.cpp ) # create libmocommon @@ -72,8 +68,18 @@ TARGET_LINK_LIBRARIES(convertpw4qmc PRIVATE qmcutil Math::FFTW3) INSTALL(TARGETS convertpw4qmc RUNTIME DESTINATION bin) +SET(FSSRCS + QMCFiniteSize/QMCFiniteSize.cpp + QMCFiniteSize/SkParserBase.cpp + QMCFiniteSize/SkParserASCII.cpp + QMCFiniteSize/SkParserScalarDat.cpp +) + +ADD_LIBRARY(fstool ${FSSRCS}) +TARGET_LINK_LIBRARIES(fstool PUBLIC qmc qmcbase qmcwfs) + ADD_EXECUTABLE(qmcfinitesize qmcfinitesize.cpp) -TARGET_LINK_LIBRARIES(qmcfinitesize PRIVATE mocommon qmc qmcwfs) +TARGET_LINK_LIBRARIES(qmcfinitesize PRIVATE fstool) INSTALL(TARGETS qmcfinitesize RUNTIME DESTINATION bin) From 3f341149c5816e1ee634f21a52a2391703805c74 Mon Sep 17 00:00:00 2001 From: camelto2 Date: Tue, 10 Mar 2020 20:13:35 -0600 Subject: [PATCH 11/24] small change to spherical_grid --- src/QMCTools/QMCFiniteSize/QMCFiniteSize.cpp | 37 ++------------------ 1 file changed, 3 insertions(+), 34 deletions(-) diff --git a/src/QMCTools/QMCFiniteSize/QMCFiniteSize.cpp b/src/QMCTools/QMCFiniteSize/QMCFiniteSize.cpp index d985090aee..809a01898d 100644 --- a/src/QMCTools/QMCFiniteSize/QMCFiniteSize.cpp +++ b/src/QMCTools/QMCFiniteSize/QMCFiniteSize.cpp @@ -26,6 +26,7 @@ QMCFiniteSize::QMCFiniteSize(SkParserBase* skparser_i) mtheta = 80; mphi = 80; h = 0.00001; + build_spherical_grid(mtheta,mphi); } bool QMCFiniteSize::validateXML() @@ -161,7 +162,7 @@ QMCFiniteSize::RealType QMCFiniteSize::sphericalAvgSk(UBspline_3d_d* spline, Rea IndexType ngrid = sphericalgrid.size(); for (IndexType i = 0; i < ngrid; i++) { - kvec =k * sphericalgrid[i]; + kvec = P->Lattice.k_unit(k * sphericalgrid[i]); // to reduced coordinates bool inx = true; bool iny = true; bool inz = true; @@ -316,36 +317,6 @@ UBspline_3d_d* QMCFiniteSize::getSkSpline(RealType limit) void QMCFiniteSize::build_spherical_grid(IndexType mtheta, IndexType mphi) { - //sphericalgrid.resize(mtheta * mphi); - //RealType dphi = 2 * M_PI / RealType(mphi - 1); - //RealType dcostheta = 2.0 / RealType(mtheta - 1); - - //PosType tmp; - - - //cout << "SPHERICAL_GRID: " << mtheta*mphi << endl; - //for (IndexType i = 0; i < mtheta; i++) - // for (IndexType j = 0; j < mphi; j++) - // { - // IndexType gindex = i * mtheta + j; - - // RealType costheta = -1.0 + dcostheta * i; - // RealType theta = std::acos(costheta); - // RealType sintheta = std::sin(theta); - - // RealType phi = dphi * j; - // RealType sinphi = std::sin(phi); - // RealType cosphi = std::cos(phi); - // tmp[0] = sintheta * cosphi; - // tmp[1] = sintheta * sinphi; - // tmp[2] = costheta; - - // //we do this last transformation because S(k) is splined in the lattice - // //kvector units, and not the cartesian ones. - // sphericalgrid[gindex] = P->Lattice.k_unit(tmp); - // } - - //Spherical grid from https://www.cmu.edu/biolphys/deserno/pdf/sphere_equi.pdf RealType alpha = 4.0 * M_PI / (mtheta * mphi); RealType d = std::sqrt(alpha); @@ -365,7 +336,7 @@ void QMCFiniteSize::build_spherical_grid(IndexType mtheta, IndexType mphi) tmp[0] = std::sin(theta)*std::cos(phi); tmp[1] = std::sin(theta)*std::sin(phi); tmp[2] = std::cos(theta); - sphericalgrid.push_back(P->Lattice.k_unit(tmp)); + sphericalgrid.push_back(tmp); } } @@ -500,8 +471,6 @@ bool QMCFiniteSize::execute() UBspline_3d_d* sk3d_spline = getSkSpline(); - build_spherical_grid(mtheta, mphi); - vector Amat; getSkInfo(sk3d_spline, Amat); From 4575b2b0ec889ed5dba7e4392c5bd9b4442b18c9 Mon Sep 17 00:00:00 2001 From: camelto2 Date: Tue, 10 Mar 2020 21:29:28 -0600 Subject: [PATCH 12/24] refactoring for error estimates --- src/QMCTools/QMCFiniteSize/QMCFiniteSize.cpp | 353 ++++++++++--------- src/QMCTools/QMCFiniteSize/QMCFiniteSize.h | 15 +- 2 files changed, 192 insertions(+), 176 deletions(-) diff --git a/src/QMCTools/QMCFiniteSize/QMCFiniteSize.cpp b/src/QMCTools/QMCFiniteSize/QMCFiniteSize.cpp index 809a01898d..4bff883470 100644 --- a/src/QMCTools/QMCFiniteSize/QMCFiniteSize.cpp +++ b/src/QMCTools/QMCFiniteSize/QMCFiniteSize.cpp @@ -29,6 +29,33 @@ QMCFiniteSize::QMCFiniteSize(SkParserBase* skparser_i) build_spherical_grid(mtheta,mphi); } +void QMCFiniteSize::build_spherical_grid(IndexType mtheta, IndexType mphi) +{ + //Spherical grid from https://www.cmu.edu/biolphys/deserno/pdf/sphere_equi.pdf + RealType alpha = 4.0 * M_PI / (mtheta * mphi); + RealType d = std::sqrt(alpha); + RealType Mt = int(std::round(M_PI / d)); + RealType Dt = M_PI / Mt; + RealType Dp = alpha / Dt; + int count = 0; + for (int m = 0; m < Mt; m++) + { + RealType theta = M_PI * (m + 0.5) / Mt; + RealType Mp = int(std::round(2 * M_PI * std::sin(theta) / Dp)); + for (int n = 0; n < Mp; n++) + { + IndexType gindex = m * mtheta + n; + RealType phi = 2 * M_PI * n / Mp; + PosType tmp; + tmp[0] = std::sin(theta)*std::cos(phi); + tmp[1] = std::sin(theta)*std::sin(phi); + tmp[2] = std::cos(theta); + sphericalgrid.push_back(tmp); + } + } + +} + bool QMCFiniteSize::validateXML() { xmlXPathContextPtr m_context = XmlDocStack.top()->getXPathContext(); @@ -99,91 +126,6 @@ bool QMCFiniteSize::wfnPut(xmlNodePtr cur) } } - -void QMCFiniteSize::getSkInfo(UBspline_3d_d* spline, vector& symmatelem) -{ - symmatelem.resize(6); - FullPrecRealType sx(0), sy(0), sz(0), sxy(0), sxz(0), syz(0); - RealType h2 = h * h; - - PosType disp; - PosType disp_lat; - - disp[0] = h; - disp[1] = 0; - disp[2] = 0; - disp_lat = P->Lattice.k_unit(disp); - eval_UBspline_3d_d(spline, disp_lat[0], disp_lat[1], disp_lat[2], &sx); - - disp[0] = 0; - disp[1] = h; - disp[2] = 0; - disp_lat = P->Lattice.k_unit(disp); - eval_UBspline_3d_d(spline, disp_lat[0], disp_lat[1], disp_lat[2], &sy); - - disp[0] = 0; - disp[1] = 0; - disp[2] = h; - disp_lat = P->Lattice.k_unit(disp); - eval_UBspline_3d_d(spline, disp_lat[0], disp_lat[1], disp_lat[2], &sz); - - disp[0] = h; - disp[1] = h; - disp[2] = 0; - disp_lat = P->Lattice.k_unit(disp); - eval_UBspline_3d_d(spline, disp_lat[0], disp_lat[1], disp_lat[2], &sxy); - - disp[0] = h; - disp[1] = 0; - disp[2] = h; - disp_lat = P->Lattice.k_unit(disp); - eval_UBspline_3d_d(spline, disp_lat[0], disp_lat[1], disp_lat[2], &sxz); - - disp[0] = 0; - disp[1] = h; - disp[2] = h; - disp_lat = P->Lattice.k_unit(disp); - eval_UBspline_3d_d(spline, disp_lat[0], disp_lat[1], disp_lat[2], &syz); - - symmatelem[0] = RealType(sx) / h2; - symmatelem[1] = RealType(sy) / h2; - symmatelem[2] = RealType(sz) / h2; - symmatelem[3] = 0.5 * RealType(sxy - sx - sy) / h2; - symmatelem[4] = 0.5 * RealType(sxz - sx - sz) / h2; - symmatelem[5] = 0.5 * RealType(syz - sy - sz) / h2; -} - - -QMCFiniteSize::RealType QMCFiniteSize::sphericalAvgSk(UBspline_3d_d* spline, RealType k) -{ - RealType sum = 0.0; - FullPrecRealType val = 0.0; - PosType kvec(0); - IndexType ngrid = sphericalgrid.size(); - for (IndexType i = 0; i < ngrid; i++) - { - kvec = P->Lattice.k_unit(k * sphericalgrid[i]); // to reduced coordinates - bool inx = true; - bool iny = true; - bool inz = true; - if (kvec[0] <= gridx.lower_bound || kvec[0] >= gridx.upper_bound ) - inx = false; - if (kvec[1] <= gridy.lower_bound || kvec[1] >= gridy.upper_bound ) - iny = false; - if (kvec[2] <= gridz.lower_bound || kvec[2] >= gridz.upper_bound ) - inz = false; - if ( !(inx & iny & inz) ) sum += 1; - else - { - eval_UBspline_3d_d(spline, kvec[0], kvec[1], kvec[2], &val); - sum += RealType(val); - } - } - - return sum / RealType(ngrid); -} - - bool QMCFiniteSize::processPWH(xmlNodePtr cur) { //return true and will be ignored @@ -216,7 +158,6 @@ bool QMCFiniteSize::processPWH(xmlNodePtr cur) return inputnode; } - void QMCFiniteSize::initBreakup() { app_log() << "=========================================================\n"; @@ -231,44 +172,19 @@ void QMCFiniteSize::initBreakup() } } - -UBspline_3d_d* QMCFiniteSize::getSkSpline(RealType limit) +UBspline_3d_d* QMCFiniteSize::getSkSpline(vector sk, RealType limit) { - KContainer Klist = P->SK->KLists; - - vector> kpts = Klist.kpts; - - vector sk(kpts.size()), skerr(kpts.size()); - - skparser->get_sk(sk, skerr); - if (skparser->is_normalized() == false) - { - IndexType Ne = P->getTotalNum(); - for (IndexType i = 0; i < sk.size(); i++) - { - sk[i] /= RealType(Ne); - skerr[i] /= RealType(Ne); - } - } - - skparser->get_grid(gridx, gridy, gridz); - - Ugrid esgridx; - Ugrid esgridy; - Ugrid esgridz; - //get the einspline grids. - esgridx = gridx.einspline_grid(); - esgridy = gridy.einspline_grid(); - esgridz = gridz.einspline_grid(); + Ugrid esgridx = gridx.einspline_grid(); + Ugrid esgridy = gridy.einspline_grid(); + Ugrid esgridz = gridz.einspline_grid(); //setup the einspline boundary conditions. BCtype_d bcx; BCtype_d bcy; BCtype_d bcz; - //This piece iterates through S(k) and sets //pieces beyond the k-cutoff equal to 1. //A violent approximation if S(k) is not converged, but @@ -314,35 +230,88 @@ UBspline_3d_d* QMCFiniteSize::getSkSpline(RealType limit) return spline; } +void QMCFiniteSize::getSkInfo(UBspline_3d_d* spline, vector& symmatelem) +{ + symmatelem.resize(6); + FullPrecRealType sx(0), sy(0), sz(0), sxy(0), sxz(0), syz(0); + RealType h2 = h * h; -void QMCFiniteSize::build_spherical_grid(IndexType mtheta, IndexType mphi) + PosType disp; + PosType disp_lat; + + disp[0] = h; + disp[1] = 0; + disp[2] = 0; + disp_lat = P->Lattice.k_unit(disp); + eval_UBspline_3d_d(spline, disp_lat[0], disp_lat[1], disp_lat[2], &sx); + + disp[0] = 0; + disp[1] = h; + disp[2] = 0; + disp_lat = P->Lattice.k_unit(disp); + eval_UBspline_3d_d(spline, disp_lat[0], disp_lat[1], disp_lat[2], &sy); + + disp[0] = 0; + disp[1] = 0; + disp[2] = h; + disp_lat = P->Lattice.k_unit(disp); + eval_UBspline_3d_d(spline, disp_lat[0], disp_lat[1], disp_lat[2], &sz); + + disp[0] = h; + disp[1] = h; + disp[2] = 0; + disp_lat = P->Lattice.k_unit(disp); + eval_UBspline_3d_d(spline, disp_lat[0], disp_lat[1], disp_lat[2], &sxy); + + disp[0] = h; + disp[1] = 0; + disp[2] = h; + disp_lat = P->Lattice.k_unit(disp); + eval_UBspline_3d_d(spline, disp_lat[0], disp_lat[1], disp_lat[2], &sxz); + + disp[0] = 0; + disp[1] = h; + disp[2] = h; + disp_lat = P->Lattice.k_unit(disp); + eval_UBspline_3d_d(spline, disp_lat[0], disp_lat[1], disp_lat[2], &syz); + + symmatelem[0] = RealType(sx) / h2; + symmatelem[1] = RealType(sy) / h2; + symmatelem[2] = RealType(sz) / h2; + symmatelem[3] = 0.5 * RealType(sxy - sx - sy) / h2; + symmatelem[4] = 0.5 * RealType(sxz - sx - sz) / h2; + symmatelem[5] = 0.5 * RealType(syz - sy - sz) / h2; +} + +QMCFiniteSize::RealType QMCFiniteSize::sphericalAvgSk(UBspline_3d_d* spline, RealType k) { - //Spherical grid from https://www.cmu.edu/biolphys/deserno/pdf/sphere_equi.pdf - RealType alpha = 4.0 * M_PI / (mtheta * mphi); - RealType d = std::sqrt(alpha); - RealType Mt = int(std::round(M_PI / d)); - RealType Dt = M_PI / Mt; - RealType Dp = alpha / Dt; - int count = 0; - for (int m = 0; m < Mt; m++) + RealType sum = 0.0; + FullPrecRealType val = 0.0; + PosType kvec(0); + IndexType ngrid = sphericalgrid.size(); + for (IndexType i = 0; i < ngrid; i++) { - RealType theta = M_PI * (m + 0.5) / Mt; - RealType Mp = int(std::round(2 * M_PI * std::sin(theta) / Dp)); - for (int n = 0; n < Mp; n++) + kvec = P->Lattice.k_unit(k * sphericalgrid[i]); // to reduced coordinates + bool inx = true; + bool iny = true; + bool inz = true; + if (kvec[0] <= gridx.lower_bound || kvec[0] >= gridx.upper_bound ) + inx = false; + if (kvec[1] <= gridy.lower_bound || kvec[1] >= gridy.upper_bound ) + iny = false; + if (kvec[2] <= gridz.lower_bound || kvec[2] >= gridz.upper_bound ) + inz = false; + if ( !(inx & iny & inz) ) sum += 1; + else { - IndexType gindex = m * mtheta + n; - RealType phi = 2 * M_PI * n / Mp; - PosType tmp; - tmp[0] = std::sin(theta)*std::cos(phi); - tmp[1] = std::sin(theta)*std::sin(phi); - tmp[2] = std::cos(theta); - sphericalgrid.push_back(tmp); + eval_UBspline_3d_d(spline, kvec[0], kvec[1], kvec[2], &val); + sum += RealType(val); } } + return sum / RealType(ngrid); } - NUBspline_1d_d* QMCFiniteSize::spline_clamped(vector& grid, vector& vals, RealType lVal, @@ -362,7 +331,6 @@ NUBspline_1d_d* QMCFiniteSize::spline_clamped(vector& grid, return create_NUBspline_1d_d(grid1d, xBC, vals_fp.data()); } - //Integrate the spline using Simpson's 5/8 rule. For Bsplines, this should be exact //provided your delta is smaller than the smallest bspline mesh spacing. // JPT 13/03/2018 - Fixed an intermittant segfault that occurred b/c @@ -397,37 +365,8 @@ QMCFiniteSize::RealType QMCFiniteSize::integrate_spline(NUBspline_1d_d* spline, return (eps / 3.0) * sum; } - -bool QMCFiniteSize::execute() +void QMCFiniteSize::printSkRawSphAvg(const vector& sk) { - //Initialize the long range breakup. For now, do the Esler method. - initBreakup(); - KContainer Klist = P->SK->KLists; - vector> kpts = Klist.kpts; //These are in reduced coordinates. - //Easier to spline, but will have to convert - //for real space integration. - - vector sk(kpts.size()), skerr(kpts.size()); - - if (!skparser->has_grid()) - skparser->set_grid(kpts); - - cout << "Grid computed.\n"; - - sk = skparser->get_sk_raw(); - skerr = skparser->get_skerr_raw(); - - IndexType Ne = P->getTotalNum(); - if (skparser->is_normalized() == false) - { - for (int i = 0; i < sk.size(); i++) - { - sk[i] /= RealType(Ne); - skerr[i] /= RealType(Ne); - } - } - //This is the \frac{1}{Omega} \sum_{\mathbf{k}} \frac{v_k}{2} S(\mathbf{k}) term. - RealType V = 0.5 * AA->evaluate_w_sk(Klist.kshell, sk.data()); vector vsk_1d(Klist.kshell.size()); // Average within each shell @@ -469,10 +408,12 @@ bool QMCFiniteSize::execute() app_log() << "####################################################################\n"; } - UBspline_3d_d* sk3d_spline = getSkSpline(); +} +void QMCFiniteSize::printSkSplineSphAvg(UBspline_3d_d* spline) +{ vector Amat; - getSkInfo(sk3d_spline, Amat); + getSkInfo(spline, Amat); app_log() << "\n=========================================================\n"; app_log() << " S(k) Info \n"; @@ -504,10 +445,22 @@ bool QMCFiniteSize::execute() for (int k = 0; k < nk; k++) { RealType kval = kdel * k; - app_log() << setw(12) << setprecision(8) << kval << setw(12) << setprecision(8) << sphericalAvgSk(sk3d_spline, kval) + app_log() << setw(12) << setprecision(8) << kval << setw(12) << setprecision(8) << sphericalAvgSk(spline, kval) << "\n"; } +} +QMCFiniteSize::RealType QMCFiniteSize::calcPotentialDiscrete(vector sk) +{ + //This is the \frac{1}{Omega} \sum_{\mathbf{k}} \frac{v_k}{2} S(\mathbf{k}) term. + return 0.5 * AA->evaluate_w_sk(Klist.kshell, sk.data()); +} + +QMCFiniteSize::RealType QMCFiniteSize::calcPotentialInt(vector sk) +{ + UBspline_3d_d* spline = getSkSpline(sk); + + RealType kmax = AA->get_kc(); IndexType ngrid = Klist.kshell.size() - 1; vector nonunigrid1d(ngrid + 2); //The +2 includes the k=0 point and the k=kmax point. nonunigrid1d[0] = 0.0; @@ -521,7 +474,7 @@ bool QMCFiniteSize::execute() { RealType kval = std::sqrt(Klist.ksq[Klist.kshell[ks]]); nonunigrid1d[ks + 1] = kval; - RealType skavg = sphericalAvgSk(sk3d_spline, kval); + RealType skavg = sphericalAvgSk(spline, kval); RealType vk = AA->Fk_symm[ks]; k2vksk[ks + 1] = 0.5 * vk * skavg * kval * kval; } @@ -533,13 +486,63 @@ bool QMCFiniteSize::execute() RealType intnorm = P->Lattice.Volume / 2.0 / M_PI / M_PI; //The volume factor here is because 1/Vol is //included in QMCPACK's v_k. See CoulombFunctor. + + return intnorm * integratedval; +} + +bool QMCFiniteSize::execute() +{ + //Initialize the long range breakup. For now, do the Esler method. + initBreakup(); + IndexType Ne = P->getTotalNum(); + Klist = P->SK->KLists; + kpts = Klist.kpts; //These are in reduced coordinates. + //Easier to spline, but will have to convert + //for real space integration. + + if (!skparser->has_grid()) + skparser->set_grid(kpts); + + cout << "Grid computed.\n"; + + //Print Spherical Avg from data + SK_raw = skparser->get_sk_raw(); + SKerr_raw = skparser->get_skerr_raw(); + if (skparser->is_normalized() == false) + { + for (int i = 0; i < SK_raw.size(); i++) + { + SK_raw[i] /= RealType(Ne); + SKerr_raw[i] /= RealType(Ne); + } + } + printSkRawSphAvg(SK_raw); + + //Print Spherical Avg from spline + skparser->get_sk(SK, SKerr); + if (skparser->is_normalized() == false) + { + for (IndexType i = 0; i < SK.size(); i++) + { + SK[i] /= RealType(Ne); + SKerr[i] /= RealType(Ne); + } + } + skparser->get_grid(gridx, gridy, gridz); + UBspline_3d_d* sk3d_spline = getSkSpline(SK); + printSkSplineSphAvg(sk3d_spline); + + + //Calculate the correction + RealType V = calcPotentialDiscrete(SK_raw); + RealType vint = calcPotentialInt(SK); + // Here are the fsc corrections to potential RealType rho = RealType(Ne) / P->Lattice.Volume; RealType rs = std::pow(3.0 / (4 * M_PI) * P->Lattice.Volume / RealType(Ne), 1.0 / 3.0); - RealType vlo = 2 * M_PI * rho * b / RealType(Ne); - RealType vint = intnorm * integratedval; +// RealType vlo = 2 * M_PI * rho * b / RealType(Ne); RealType vfscorr = vint - V; - RealType tlo = 1.0 / RealType(Ne * b * 8); +// RealType tlo = 1.0 / RealType(Ne * b * 8); app_log() << "\n=========================================================\n"; app_log() << " Finite Size Corrections:\n"; @@ -552,8 +555,8 @@ bool QMCFiniteSize::execute() app_log() << " rs/a0 = " << setw(12) << setprecision(8) << rs << "\n"; app_log() << "\n"; app_log() << " Leading Order Corrections:\n"; - app_log() << " V_LO = " << setw(12) << setprecision(8) << vlo << " [Ha/electron], " << vlo * Ne << " [Ha]\n"; - app_log() << " T_LO = " << setw(12) << setprecision(8) << tlo << " [Ha/electron], " << tlo * Ne << " [Ha]\n"; + // app_log() << " V_LO = " << setw(12) << setprecision(8) << vlo << " [Ha/electron], " << vlo * Ne << " [Ha]\n"; + // app_log() << " T_LO = " << setw(12) << setprecision(8) << tlo << " [Ha/electron], " << tlo * Ne << " [Ha]\n"; app_log() << " NB: This is a crude estimate of the kinetic energy correction!\n"; app_log() << "\n"; app_log() << " Beyond Leading Order (Integrated corrections):\n"; diff --git a/src/QMCTools/QMCFiniteSize/QMCFiniteSize.h b/src/QMCTools/QMCFiniteSize/QMCFiniteSize.h index 772f92c060..e8e0f985e4 100644 --- a/src/QMCTools/QMCFiniteSize/QMCFiniteSize.h +++ b/src/QMCTools/QMCFiniteSize/QMCFiniteSize.h @@ -32,7 +32,7 @@ class QMCFiniteSize : public QMCAppBase, QMCTraits void build_spherical_grid(IndexType mtheta, IndexType mphi); void getSkInfo(UBspline_3d_d* spline, vector& symmatelem); - UBspline_3d_d* getSkSpline(RealType limit = 1.0); + UBspline_3d_d* getSkSpline(vector sk, RealType limit = 1.0); RealType sphericalAvgSk(UBspline_3d_d* spline, RealType k); RealType integrate_spline(NUBspline_1d_d* spline, RealType a, RealType b, IndexType N); @@ -60,6 +60,19 @@ class QMCFiniteSize : public QMCAppBase, QMCTraits Grid_t gridy; Grid_t gridz; + void printSkRawSphAvg(const vector& sk); + void printSkSplineSphAvg(UBspline_3d_d* spline); + KContainer Klist; + vector> kpts; + + RealType calcPotentialDiscrete(vector sk); + RealType calcPotentialInt(vector sk); + + vector SK_raw; + vector SKerr_raw; + vector SK; + vector SKerr; + IndexType mtheta; IndexType mphi; vector sphericalgrid; From 273c40bfef160ea195ccf64d4ee209d5d89b5e74 Mon Sep 17 00:00:00 2001 From: camelto2 Date: Wed, 11 Mar 2020 10:16:47 -0600 Subject: [PATCH 13/24] add stats function, and get potential corr ready for bootstrap --- src/QMCTools/CMakeLists.txt | 1 + src/QMCTools/QMCFiniteSize/FSUtilities.cpp | 49 +++++++++++++++++++ .../{GridUtilities.h => FSUtilities.h} | 25 ++-------- src/QMCTools/QMCFiniteSize/QMCFiniteSize.cpp | 31 ++++++++++++ src/QMCTools/QMCFiniteSize/QMCFiniteSize.h | 3 ++ src/QMCTools/QMCFiniteSize/SkParserBase.cpp | 2 +- 6 files changed, 89 insertions(+), 22 deletions(-) create mode 100644 src/QMCTools/QMCFiniteSize/FSUtilities.cpp rename src/QMCTools/QMCFiniteSize/{GridUtilities.h => FSUtilities.h} (60%) diff --git a/src/QMCTools/CMakeLists.txt b/src/QMCTools/CMakeLists.txt index 57209bb027..146c26a348 100644 --- a/src/QMCTools/CMakeLists.txt +++ b/src/QMCTools/CMakeLists.txt @@ -73,6 +73,7 @@ SET(FSSRCS QMCFiniteSize/SkParserBase.cpp QMCFiniteSize/SkParserASCII.cpp QMCFiniteSize/SkParserScalarDat.cpp + QMCFiniteSize/FSUtilities.cpp ) ADD_LIBRARY(fstool ${FSSRCS}) diff --git a/src/QMCTools/QMCFiniteSize/FSUtilities.cpp b/src/QMCTools/QMCFiniteSize/FSUtilities.cpp new file mode 100644 index 0000000000..1ae59213ee --- /dev/null +++ b/src/QMCTools/QMCFiniteSize/FSUtilities.cpp @@ -0,0 +1,49 @@ +#include "FSUtilities.h" +#include + +namespace qmcplusplus +{ + +void get_gridinfo_from_posgrid(const std::vector& posgridlist, + const IndexType& axis, + RealType& lx, + RealType& rx, + RealType& dx, + IndexType& Nx) +{ + std::vector kx; + kx.resize(posgridlist.size()); + + for (IndexType i = 0; i < posgridlist.size(); i++) + kx[i] = posgridlist[i][axis]; + + std::vector::iterator it; + + std::sort(kx.begin(), kx.end()); + + it = std::unique(kx.begin(), kx.end()); + + lx = *(kx.begin()); + rx = *(it - 1); + Nx = it - kx.begin(); + dx = (rx - lx) / RealType(Nx - 1); +} + +void getStats(const std::vector& vals, RealType& avg, RealType& err) +{ + avg = 0.0; + for (int i = 0; i < vals.size(); i++) + { + avg += vals[i]; + } + avg /= vals.size(); + err = 0.0; + for (int i = 0; i < vals.size(); i++) + { + err += (vals[i] - avg) * (vals[i] - avg); + } + err /= vals.size(); + err = std::sqrt(err); +} + +} // namespace qmcplusplus diff --git a/src/QMCTools/QMCFiniteSize/GridUtilities.h b/src/QMCTools/QMCFiniteSize/FSUtilities.h similarity index 60% rename from src/QMCTools/QMCFiniteSize/GridUtilities.h rename to src/QMCTools/QMCFiniteSize/FSUtilities.h index 9f47ccc2ea..de0fd4a0f3 100644 --- a/src/QMCTools/QMCFiniteSize/GridUtilities.h +++ b/src/QMCTools/QMCFiniteSize/FSUtilities.h @@ -1,8 +1,7 @@ -#ifndef GRID_UTILITIES_H -#define GRID_UTILITIES_H +#ifndef FS_UTILITIES_H +#define FS_UTILITIES_H #include -#include #include "Configuration.h" namespace qmcplusplus @@ -16,25 +15,9 @@ void get_gridinfo_from_posgrid(const std::vector& posgridlist, //list o RealType& lx, //the lower bound of grid (aka "left"). RealType& rx, //the upper bound (aka "right") RealType& dx, // the grid spacing - IndexType& Nx) // the number of grid points -{ - vector kx; - kx.resize(posgridlist.size()); - - for (IndexType i = 0; i < posgridlist.size(); i++) - kx[i] = posgridlist[i][axis]; - - vector::iterator it; - - std::sort(kx.begin(), kx.end()); - - it = std::unique(kx.begin(), kx.end()); + IndexType& Nx); // the number of grid points - lx = *(kx.begin()); - rx = *(it - 1); - Nx = it - kx.begin(); - dx = (rx - lx) / RealType(Nx - 1); -} +void getStats(const std::vector& vals, RealType& avg, RealType& err); } // namespace qmcplusplus #endif diff --git a/src/QMCTools/QMCFiniteSize/QMCFiniteSize.cpp b/src/QMCTools/QMCFiniteSize/QMCFiniteSize.cpp index 4bff883470..d0a87491f4 100644 --- a/src/QMCTools/QMCFiniteSize/QMCFiniteSize.cpp +++ b/src/QMCTools/QMCFiniteSize/QMCFiniteSize.cpp @@ -8,6 +8,7 @@ #include "einspline/nubspline_eval_d.h" #include "einspline/nugrid.h" #include "einspline/nubspline_create.h" +#include "QMCTools/QMCFiniteSize/FSUtilities.h" namespace qmcplusplus { @@ -26,6 +27,7 @@ QMCFiniteSize::QMCFiniteSize(SkParserBase* skparser_i) mtheta = 80; mphi = 80; h = 0.00001; + NumSamples = 1000; build_spherical_grid(mtheta,mphi); } @@ -490,6 +492,31 @@ QMCFiniteSize::RealType QMCFiniteSize::calcPotentialInt(vector sk) return intnorm * integratedval; } +void QMCFiniteSize::calcPotentialCorrection(RealType& val, RealType& err) +{ + //resample vsums and vints + vector vsums, vints; + vsums.resize(NumSamples); + vints.resize(NumSamples); + + #pragma omp parallel for + for (int i = 0; i < NumSamples; i++) + { + vsums[i] = calcPotentialDiscrete(SK_raw); + vints[i] = calcPotentialInt(SK); + } + + RealType vint, vinterr; + getStats(vints,vint,vinterr); + + RealType vsum,vsumerr; + getStats(vsums, vsum, vsumerr); + + val = vint - vsum; + err = std::sqrt(vinterr * vinterr + vsumerr * vsumerr); +} + + bool QMCFiniteSize::execute() { //Initialize the long range breakup. For now, do the Esler method. @@ -537,6 +564,10 @@ bool QMCFiniteSize::execute() RealType V = calcPotentialDiscrete(SK_raw); RealType vint = calcPotentialInt(SK); + RealType vcor, verr; + calcPotentialCorrection(vcor,verr); + app_log() << "AVGED: " << vcor << " +/- " << verr << endl; + // Here are the fsc corrections to potential RealType rho = RealType(Ne) / P->Lattice.Volume; RealType rs = std::pow(3.0 / (4 * M_PI) * P->Lattice.Volume / RealType(Ne), 1.0 / 3.0); diff --git a/src/QMCTools/QMCFiniteSize/QMCFiniteSize.h b/src/QMCTools/QMCFiniteSize/QMCFiniteSize.h index e8e0f985e4..98f3fd0bbb 100644 --- a/src/QMCTools/QMCFiniteSize/QMCFiniteSize.h +++ b/src/QMCTools/QMCFiniteSize/QMCFiniteSize.h @@ -38,6 +38,8 @@ class QMCFiniteSize : public QMCAppBase, QMCTraits RealType integrate_spline(NUBspline_1d_d* spline, RealType a, RealType b, IndexType N); NUBspline_1d_d* spline_clamped(vector& grid, vector& vals, RealType lVal, RealType rVal); + void calcPotentialCorrection(RealType& val, RealType& err); + private: RealType h; //this is for finite differencing. LRHandlerType* AA; @@ -75,6 +77,7 @@ class QMCFiniteSize : public QMCAppBase, QMCTraits IndexType mtheta; IndexType mphi; + IndexType NumSamples; vector sphericalgrid; }; } // namespace qmcplusplus diff --git a/src/QMCTools/QMCFiniteSize/SkParserBase.cpp b/src/QMCTools/QMCFiniteSize/SkParserBase.cpp index c6380da2ab..8ec994cbd9 100644 --- a/src/QMCTools/QMCFiniteSize/SkParserBase.cpp +++ b/src/QMCTools/QMCFiniteSize/SkParserBase.cpp @@ -1,6 +1,6 @@ #include "QMCTools/QMCFiniteSize/SkParserBase.h" #include "Message/Communicate.h" -#include "QMCTools/QMCFiniteSize/GridUtilities.h" +#include "QMCTools/QMCFiniteSize/FSUtilities.h" namespace qmcplusplus { From 971336bed94aba38f10c5be007ad1d776e15a791 Mon Sep 17 00:00:00 2001 From: camelto2 Date: Wed, 11 Mar 2020 12:48:54 -0600 Subject: [PATCH 14/24] FS corrections with bootstrapped error estimate --- src/QMCTools/QMCFiniteSize/QMCFiniteSize.cpp | 133 +++++++++++++------ src/QMCTools/QMCFiniteSize/QMCFiniteSize.h | 7 +- 2 files changed, 96 insertions(+), 44 deletions(-) diff --git a/src/QMCTools/QMCFiniteSize/QMCFiniteSize.cpp b/src/QMCTools/QMCFiniteSize/QMCFiniteSize.cpp index d0a87491f4..b3255bc587 100644 --- a/src/QMCTools/QMCFiniteSize/QMCFiniteSize.cpp +++ b/src/QMCTools/QMCFiniteSize/QMCFiniteSize.cpp @@ -9,6 +9,7 @@ #include "einspline/nugrid.h" #include "einspline/nubspline_create.h" #include "QMCTools/QMCFiniteSize/FSUtilities.h" +#include "Utilities/RandomGenerator.h" namespace qmcplusplus { @@ -18,7 +19,7 @@ QMCFiniteSize::QMCFiniteSize() : skparser(NULL), ptclPool(NULL), myRcut(0.0), my IndexType mphi = 10; app_log() << "Building spherical grid. n_theta x n_phi = " << mtheta << " x " << mphi << endl; build_spherical_grid(mtheta, mphi); - h = 0.00001; + h = 0.1; } QMCFiniteSize::QMCFiniteSize(SkParserBase* skparser_i) @@ -26,7 +27,7 @@ QMCFiniteSize::QMCFiniteSize(SkParserBase* skparser_i) { mtheta = 80; mphi = 80; - h = 0.00001; + h = 0.1; NumSamples = 1000; build_spherical_grid(mtheta,mphi); } @@ -485,25 +486,41 @@ QMCFiniteSize::RealType QMCFiniteSize::calcPotentialInt(vector sk) //Integrate the spline and compute the thermodynamic limit. RealType integratedval = integrate_spline(integrand, 0.0, kmax, 100); - RealType intnorm = P->Lattice.Volume / 2.0 / M_PI / M_PI; //The volume factor here is because 1/Vol is + RealType intnorm = Vol / 2.0 / M_PI / M_PI; //The volume factor here is because 1/Vol is //included in QMCPACK's v_k. See CoulombFunctor. return intnorm * integratedval; } -void QMCFiniteSize::calcPotentialCorrection(RealType& val, RealType& err) +void QMCFiniteSize::calcPotentialCorrection() { //resample vsums and vints vector vsums, vints; vsums.resize(NumSamples); vints.resize(NumSamples); + RandomGenerator_t rng; #pragma omp parallel for for (int i = 0; i < NumSamples; i++) { - vsums[i] = calcPotentialDiscrete(SK_raw); - vints[i] = calcPotentialInt(SK); + vector newSK_raw(SK_raw.size()); + for (int j = 0; j < SK_raw.size(); j++) + { + RealType chi; + rng.generate_normal(&chi,1); + newSK_raw[j] = SK_raw[j] + SKerr_raw[j] * chi; + } + vsums[i]= calcPotentialDiscrete(newSK_raw); + + vector newSK(SK.size()); + for (int j = 0; j < SK.size(); j++) + { + RealType chi; + rng.generate_normal(&chi,1); + newSK[j] = SK[j] + SKerr[j] * chi; + } + vints[i] = calcPotentialInt(newSK); } RealType vint, vinterr; @@ -512,16 +529,75 @@ void QMCFiniteSize::calcPotentialCorrection(RealType& val, RealType& err) RealType vsum,vsumerr; getStats(vsums, vsum, vsumerr); - val = vint - vsum; - err = std::sqrt(vinterr * vinterr + vsumerr * vsumerr); + Vfs = vint - vsum; + Vfserr = std::sqrt(vinterr * vinterr + vsumerr * vsumerr); } +void QMCFiniteSize::calcLeadingOrderCorrections() +{ + RandomGenerator_t rng; + + vector bs(NumSamples); + #pragma omp parallel for + for (int i = 0; i < NumSamples; i++) + { + vector newSK(SK.size()); + for (int j = 0; j < SK.size(); j++) + { + RealType chi; + rng.generate_normal(&chi,1); + newSK[j] = SK[j] + SKerr[j] * chi; + + } + UBspline_3d_d* spline = getSkSpline(newSK); + vector Amat; + getSkInfo(spline, Amat); + bs[i] = (Amat[0] + Amat[1] + Amat[2]) / 3.0; + } + + RealType b,berr; + getStats(bs,b,berr); + + vlo = 2 * M_PI * rho * b / RealType(Ne); + vloerr = (2 * M_PI * rho / RealType(Ne)) * berr; + tlo = 1.0 / RealType(Ne * b * 8); + tloerr = berr / (8 * RealType(Ne) * b * b); +} + +void QMCFiniteSize::summary() +{ + // Here are the fsc corrections to potential + app_log() << "\n=========================================================\n"; + app_log() << " Finite Size Corrections:\n"; + app_log() << "=========================================================\n"; + app_log() << " System summary:\n"; + app_log() << fixed; + app_log() << " Nelec = " << setw(12) << Ne << "\n"; + app_log() << " Vol = " << setw(12) << setprecision(8) << Vol << " [a0^3]\n"; + app_log() << " Ne/V = " << setw(12) << setprecision(8) << rho << " [1/a0^3]\n"; + app_log() << " rs/a0 = " << setw(12) << setprecision(8) << rs << "\n"; + app_log() << "\n"; + app_log() << " Leading Order Corrections:\n"; + app_log() << " V_LO / electron = " << setw(12) << setprecision(8) << vlo << " +/- " << vloerr << " [Ha/electron]\n"; + app_log() << " V_LO = " << setw(12) << setprecision(8) << vlo * Ne << " +/- " << vloerr * Ne << " [Ha]\n"; + app_log() << " T_LO / electron = " << setw(12) << setprecision(8) << tlo << " +/- " << tloerr << " [Ha/electron]\n"; + app_log() << " T_LO = " << setw(12) << setprecision(8) << tlo * Ne << " +/- " << tloerr * Ne << " [Ha]\n"; + app_log() << " NB: This is a crude estimate of the kinetic energy correction!\n"; + app_log() << "\n"; + app_log() << " Beyond Leading Order (Integrated corrections):\n"; + app_log() << " V_Int / electron = " << setw(12) << setprecision(8) << Vfs << " +/- " << Vfserr << " [Ha/electron]\n"; + app_log() << " V_Int = " << setw(12) << setprecision(8) << Vfs*Ne << " +/- " << Vfserr*Ne << " [Ha]\n"; + +} bool QMCFiniteSize::execute() { - //Initialize the long range breakup. For now, do the Esler method. + //Initialize the long range breakup. Chosen in input xml initBreakup(); - IndexType Ne = P->getTotalNum(); + Ne = P->getTotalNum(); + Vol = P->Lattice.Volume; + rs = std::pow(3.0 / (4 * M_PI) * Vol / RealType(Ne), 1.0 / 3.0); + rho = RealType(Ne) / Vol; Klist = P->SK->KLists; kpts = Klist.kpts; //These are in reduced coordinates. //Easier to spline, but will have to convert @@ -546,7 +622,7 @@ bool QMCFiniteSize::execute() printSkRawSphAvg(SK_raw); //Print Spherical Avg from spline - skparser->get_sk(SK, SKerr); + skparser->get_sk(SK, SKerr); //now have SK on full grid if (skparser->is_normalized() == false) { for (IndexType i = 0; i < SK.size(); i++) @@ -560,39 +636,10 @@ bool QMCFiniteSize::execute() printSkSplineSphAvg(sk3d_spline); - //Calculate the correction - RealType V = calcPotentialDiscrete(SK_raw); - RealType vint = calcPotentialInt(SK); - - RealType vcor, verr; - calcPotentialCorrection(vcor,verr); - app_log() << "AVGED: " << vcor << " +/- " << verr << endl; + calcLeadingOrderCorrections(); + calcPotentialCorrection(); - // Here are the fsc corrections to potential - RealType rho = RealType(Ne) / P->Lattice.Volume; - RealType rs = std::pow(3.0 / (4 * M_PI) * P->Lattice.Volume / RealType(Ne), 1.0 / 3.0); -// RealType vlo = 2 * M_PI * rho * b / RealType(Ne); - RealType vfscorr = vint - V; -// RealType tlo = 1.0 / RealType(Ne * b * 8); - - app_log() << "\n=========================================================\n"; - app_log() << " Finite Size Corrections:\n"; - app_log() << "=========================================================\n"; - app_log() << " System summary:\n"; - app_log() << fixed; - app_log() << " Nelec = " << setw(12) << Ne << "\n"; - app_log() << " Vol = " << setw(12) << setprecision(8) << P->Lattice.Volume << " [a0^3]\n"; - app_log() << " Ne/V = " << setw(12) << setprecision(8) << rho << " [1/a0^3]\n"; - app_log() << " rs/a0 = " << setw(12) << setprecision(8) << rs << "\n"; - app_log() << "\n"; - app_log() << " Leading Order Corrections:\n"; - // app_log() << " V_LO = " << setw(12) << setprecision(8) << vlo << " [Ha/electron], " << vlo * Ne << " [Ha]\n"; - // app_log() << " T_LO = " << setw(12) << setprecision(8) << tlo << " [Ha/electron], " << tlo * Ne << " [Ha]\n"; - app_log() << " NB: This is a crude estimate of the kinetic energy correction!\n"; - app_log() << "\n"; - app_log() << " Beyond Leading Order (Integrated corrections):\n"; - app_log() << " V_Int = " << setw(12) << setprecision(8) << vfscorr << " [Ha/electron], " << vfscorr * Ne - << " [Ha]\n"; + summary(); } } // namespace qmcplusplus diff --git a/src/QMCTools/QMCFiniteSize/QMCFiniteSize.h b/src/QMCTools/QMCFiniteSize/QMCFiniteSize.h index 98f3fd0bbb..f5cf585ba8 100644 --- a/src/QMCTools/QMCFiniteSize/QMCFiniteSize.h +++ b/src/QMCTools/QMCFiniteSize/QMCFiniteSize.h @@ -38,7 +38,9 @@ class QMCFiniteSize : public QMCAppBase, QMCTraits RealType integrate_spline(NUBspline_1d_d* spline, RealType a, RealType b, IndexType N); NUBspline_1d_d* spline_clamped(vector& grid, vector& vals, RealType lVal, RealType rVal); - void calcPotentialCorrection(RealType& val, RealType& err); + void calcPotentialCorrection(); + void calcLeadingOrderCorrections(); + void summary(); private: RealType h; //this is for finite differencing. @@ -79,6 +81,9 @@ class QMCFiniteSize : public QMCAppBase, QMCTraits IndexType mphi; IndexType NumSamples; vector sphericalgrid; + + RealType Ne,Vol,rs,rho; + RealType tlo,tloerr,vlo,vloerr,Vfs,Vfserr; }; } // namespace qmcplusplus From 920fe1287b4a57e2ef9bba23566117196115eae0 Mon Sep 17 00:00:00 2001 From: camelto2 Date: Wed, 11 Mar 2020 14:49:57 -0600 Subject: [PATCH 15/24] clang format and remove unused CellParserBase --- src/QMCTools/QMCFiniteSize/CellParserBase.h | 30 ------- src/QMCTools/QMCFiniteSize/FSUtilities.cpp | 13 ++- src/QMCTools/QMCFiniteSize/QMCFiniteSize.cpp | 83 ++++++++++---------- src/QMCTools/QMCFiniteSize/QMCFiniteSize.h | 6 +- 4 files changed, 49 insertions(+), 83 deletions(-) delete mode 100644 src/QMCTools/QMCFiniteSize/CellParserBase.h diff --git a/src/QMCTools/QMCFiniteSize/CellParserBase.h b/src/QMCTools/QMCFiniteSize/CellParserBase.h deleted file mode 100644 index 0c765335dd..0000000000 --- a/src/QMCTools/QMCFiniteSize/CellParserBase.h +++ /dev/null @@ -1,30 +0,0 @@ -////////////////////////////////////////////////////////////////////////////////////// -// This file is distributed under the University of Illinois/NCSA Open Source License. -// See LICENSE file in top directory for details. -// -// Copyright (c) 2016 Jeongnim Kim and QMCPACK developers. -// -// File developed by: Jordan E. Vincent, University of Illinois at Urbana-Champaign -// Jeongnim Kim, jeongnim.kim@gmail.com, University of Illinois at Urbana-Champaign -// Jeremy McMinnis, jmcminis@gmail.com, University of Illinois at Urbana-Champaign -// Miguel Morales, moralessilva2@llnl.gov, Lawrence Livermore National Laboratory -// Anouar Benali, benali@anl.gov, Argonne National Laboratory -// Mark A. Berrill, berrillma@ornl.gov, Oak Ridge National Laboratory -// -// File created by: Jordan E. Vincent, University of Illinois at Urbana-Champaign -////////////////////////////////////////////////////////////////////////////////////// -#ifndef QMCFINITESIZE_CELL_PARSER_H -#define QMCFINITESIZE_CELL_PARSER_H -using namespace qmcplusplus; - -class CellParserBase -{ -public: - CellParserBase(); - ~CellParserBase(); - - virtual bool put(char* fname); - -private: -}; -#endif diff --git a/src/QMCTools/QMCFiniteSize/FSUtilities.cpp b/src/QMCTools/QMCFiniteSize/FSUtilities.cpp index 1ae59213ee..ea7dda6589 100644 --- a/src/QMCTools/QMCFiniteSize/FSUtilities.cpp +++ b/src/QMCTools/QMCFiniteSize/FSUtilities.cpp @@ -3,13 +3,12 @@ namespace qmcplusplus { - -void get_gridinfo_from_posgrid(const std::vector& posgridlist, - const IndexType& axis, - RealType& lx, - RealType& rx, - RealType& dx, - IndexType& Nx) +void get_gridinfo_from_posgrid(const std::vector& posgridlist, + const IndexType& axis, + RealType& lx, + RealType& rx, + RealType& dx, + IndexType& Nx) { std::vector kx; kx.resize(posgridlist.size()); diff --git a/src/QMCTools/QMCFiniteSize/QMCFiniteSize.cpp b/src/QMCTools/QMCFiniteSize/QMCFiniteSize.cpp index b3255bc587..104e130a41 100644 --- a/src/QMCTools/QMCFiniteSize/QMCFiniteSize.cpp +++ b/src/QMCTools/QMCFiniteSize/QMCFiniteSize.cpp @@ -25,38 +25,37 @@ QMCFiniteSize::QMCFiniteSize() : skparser(NULL), ptclPool(NULL), myRcut(0.0), my QMCFiniteSize::QMCFiniteSize(SkParserBase* skparser_i) : skparser(skparser_i), ptclPool(NULL), myRcut(0.0), myConst(0.0), P(NULL), h(0.0), sphericalgrid(0) { - mtheta = 80; - mphi = 80; - h = 0.1; + mtheta = 80; + mphi = 80; + h = 0.1; NumSamples = 1000; - build_spherical_grid(mtheta,mphi); + build_spherical_grid(mtheta, mphi); } void QMCFiniteSize::build_spherical_grid(IndexType mtheta, IndexType mphi) { //Spherical grid from https://www.cmu.edu/biolphys/deserno/pdf/sphere_equi.pdf RealType alpha = 4.0 * M_PI / (mtheta * mphi); - RealType d = std::sqrt(alpha); - RealType Mt = int(std::round(M_PI / d)); - RealType Dt = M_PI / Mt; - RealType Dp = alpha / Dt; - int count = 0; + RealType d = std::sqrt(alpha); + RealType Mt = int(std::round(M_PI / d)); + RealType Dt = M_PI / Mt; + RealType Dp = alpha / Dt; + int count = 0; for (int m = 0; m < Mt; m++) { RealType theta = M_PI * (m + 0.5) / Mt; - RealType Mp = int(std::round(2 * M_PI * std::sin(theta) / Dp)); + RealType Mp = int(std::round(2 * M_PI * std::sin(theta) / Dp)); for (int n = 0; n < Mp; n++) { IndexType gindex = m * mtheta + n; - RealType phi = 2 * M_PI * n / Mp; + RealType phi = 2 * M_PI * n / Mp; PosType tmp; - tmp[0] = std::sin(theta)*std::cos(phi); - tmp[1] = std::sin(theta)*std::sin(phi); + tmp[0] = std::sin(theta) * std::cos(phi); + tmp[1] = std::sin(theta) * std::sin(phi); tmp[2] = std::cos(theta); sphericalgrid.push_back(tmp); } } - } bool QMCFiniteSize::validateXML() @@ -177,7 +176,6 @@ void QMCFiniteSize::initBreakup() UBspline_3d_d* QMCFiniteSize::getSkSpline(vector sk, RealType limit) { - //get the einspline grids. Ugrid esgridx = gridx.einspline_grid(); Ugrid esgridy = gridy.einspline_grid(); @@ -294,17 +292,18 @@ QMCFiniteSize::RealType QMCFiniteSize::sphericalAvgSk(UBspline_3d_d* spline, Rea IndexType ngrid = sphericalgrid.size(); for (IndexType i = 0; i < ngrid; i++) { - kvec = P->Lattice.k_unit(k * sphericalgrid[i]); // to reduced coordinates + kvec = P->Lattice.k_unit(k * sphericalgrid[i]); // to reduced coordinates bool inx = true; bool iny = true; bool inz = true; - if (kvec[0] <= gridx.lower_bound || kvec[0] >= gridx.upper_bound ) + if (kvec[0] <= gridx.lower_bound || kvec[0] >= gridx.upper_bound) inx = false; - if (kvec[1] <= gridy.lower_bound || kvec[1] >= gridy.upper_bound ) + if (kvec[1] <= gridy.lower_bound || kvec[1] >= gridy.upper_bound) iny = false; - if (kvec[2] <= gridz.lower_bound || kvec[2] >= gridz.upper_bound ) + if (kvec[2] <= gridz.lower_bound || kvec[2] >= gridz.upper_bound) inz = false; - if ( !(inx & iny & inz) ) sum += 1; + if (!(inx & iny & inz)) + sum += 1; else { eval_UBspline_3d_d(spline, kvec[0], kvec[1], kvec[2], &val); @@ -402,7 +401,7 @@ void QMCFiniteSize::printSkRawSphAvg(const vector& sk) << vsk_1d[ks] << setw(12) << setprecision(8) << AA->Fk_symm[ks] << "\n"; } - if (vsk_1d[Klist.kshell.size()-2] < 0.99) + if (vsk_1d[Klist.kshell.size() - 2] < 0.99) { app_log() << "####################################################################\n"; app_log() << "WARNING: The S(k) in the largest kshell is less than 0.99\n"; @@ -410,7 +409,6 @@ void QMCFiniteSize::printSkRawSphAvg(const vector& sk) app_log() << " You may need to rerun with a larger LR_dim_cutoff\n"; app_log() << "####################################################################\n"; } - } void QMCFiniteSize::printSkSplineSphAvg(UBspline_3d_d* spline) @@ -463,7 +461,7 @@ QMCFiniteSize::RealType QMCFiniteSize::calcPotentialInt(vector sk) { UBspline_3d_d* spline = getSkSpline(sk); - RealType kmax = AA->get_kc(); + RealType kmax = AA->get_kc(); IndexType ngrid = Klist.kshell.size() - 1; vector nonunigrid1d(ngrid + 2); //The +2 includes the k=0 point and the k=kmax point. nonunigrid1d[0] = 0.0; @@ -487,7 +485,7 @@ QMCFiniteSize::RealType QMCFiniteSize::calcPotentialInt(vector sk) //Integrate the spline and compute the thermodynamic limit. RealType integratedval = integrate_spline(integrand, 0.0, kmax, 100); RealType intnorm = Vol / 2.0 / M_PI / M_PI; //The volume factor here is because 1/Vol is - //included in QMCPACK's v_k. See CoulombFunctor. + //included in QMCPACK's v_k. See CoulombFunctor. return intnorm * integratedval; @@ -501,35 +499,35 @@ void QMCFiniteSize::calcPotentialCorrection() vints.resize(NumSamples); RandomGenerator_t rng; - #pragma omp parallel for +#pragma omp parallel for for (int i = 0; i < NumSamples; i++) { vector newSK_raw(SK_raw.size()); for (int j = 0; j < SK_raw.size(); j++) { RealType chi; - rng.generate_normal(&chi,1); + rng.generate_normal(&chi, 1); newSK_raw[j] = SK_raw[j] + SKerr_raw[j] * chi; } - vsums[i]= calcPotentialDiscrete(newSK_raw); + vsums[i] = calcPotentialDiscrete(newSK_raw); vector newSK(SK.size()); for (int j = 0; j < SK.size(); j++) { RealType chi; - rng.generate_normal(&chi,1); + rng.generate_normal(&chi, 1); newSK[j] = SK[j] + SKerr[j] * chi; } vints[i] = calcPotentialInt(newSK); } RealType vint, vinterr; - getStats(vints,vint,vinterr); + getStats(vints, vint, vinterr); - RealType vsum,vsumerr; + RealType vsum, vsumerr; getStats(vsums, vsum, vsumerr); - Vfs = vint - vsum; + Vfs = vint - vsum; Vfserr = std::sqrt(vinterr * vinterr + vsumerr * vsumerr); } @@ -538,16 +536,15 @@ void QMCFiniteSize::calcLeadingOrderCorrections() RandomGenerator_t rng; vector bs(NumSamples); - #pragma omp parallel for +#pragma omp parallel for for (int i = 0; i < NumSamples; i++) { vector newSK(SK.size()); for (int j = 0; j < SK.size(); j++) { RealType chi; - rng.generate_normal(&chi,1); + rng.generate_normal(&chi, 1); newSK[j] = SK[j] + SKerr[j] * chi; - } UBspline_3d_d* spline = getSkSpline(newSK); vector Amat; @@ -555,8 +552,8 @@ void QMCFiniteSize::calcLeadingOrderCorrections() bs[i] = (Amat[0] + Amat[1] + Amat[2]) / 3.0; } - RealType b,berr; - getStats(bs,b,berr); + RealType b, berr; + getStats(bs, b, berr); vlo = 2 * M_PI * rho * b / RealType(Ne); vloerr = (2 * M_PI * rho / RealType(Ne)) * berr; @@ -586,18 +583,18 @@ void QMCFiniteSize::summary() app_log() << "\n"; app_log() << " Beyond Leading Order (Integrated corrections):\n"; app_log() << " V_Int / electron = " << setw(12) << setprecision(8) << Vfs << " +/- " << Vfserr << " [Ha/electron]\n"; - app_log() << " V_Int = " << setw(12) << setprecision(8) << Vfs*Ne << " +/- " << Vfserr*Ne << " [Ha]\n"; - + app_log() << " V_Int = " << setw(12) << setprecision(8) << Vfs * Ne << " +/- " << Vfserr * Ne + << " [Ha]\n"; } bool QMCFiniteSize::execute() { //Initialize the long range breakup. Chosen in input xml initBreakup(); - Ne = P->getTotalNum(); - Vol = P->Lattice.Volume; - rs = std::pow(3.0 / (4 * M_PI) * Vol / RealType(Ne), 1.0 / 3.0); - rho = RealType(Ne) / Vol; + Ne = P->getTotalNum(); + Vol = P->Lattice.Volume; + rs = std::pow(3.0 / (4 * M_PI) * Vol / RealType(Ne), 1.0 / 3.0); + rho = RealType(Ne) / Vol; Klist = P->SK->KLists; kpts = Klist.kpts; //These are in reduced coordinates. //Easier to spline, but will have to convert @@ -609,7 +606,7 @@ bool QMCFiniteSize::execute() cout << "Grid computed.\n"; //Print Spherical Avg from data - SK_raw = skparser->get_sk_raw(); + SK_raw = skparser->get_sk_raw(); SKerr_raw = skparser->get_skerr_raw(); if (skparser->is_normalized() == false) { diff --git a/src/QMCTools/QMCFiniteSize/QMCFiniteSize.h b/src/QMCTools/QMCFiniteSize/QMCFiniteSize.h index f5cf585ba8..341f46e4d6 100644 --- a/src/QMCTools/QMCFiniteSize/QMCFiniteSize.h +++ b/src/QMCTools/QMCFiniteSize/QMCFiniteSize.h @@ -67,7 +67,7 @@ class QMCFiniteSize : public QMCAppBase, QMCTraits void printSkRawSphAvg(const vector& sk); void printSkSplineSphAvg(UBspline_3d_d* spline); KContainer Klist; - vector> kpts; + vector> kpts; RealType calcPotentialDiscrete(vector sk); RealType calcPotentialInt(vector sk); @@ -82,8 +82,8 @@ class QMCFiniteSize : public QMCAppBase, QMCTraits IndexType NumSamples; vector sphericalgrid; - RealType Ne,Vol,rs,rho; - RealType tlo,tloerr,vlo,vloerr,Vfs,Vfserr; + RealType Ne, Vol, rs, rho; + RealType tlo, tloerr, vlo, vloerr, Vfs, Vfserr; }; } // namespace qmcplusplus From e425e64c76cd787b04bb7c069b07352ea8df39c7 Mon Sep 17 00:00:00 2001 From: camelto2 Date: Wed, 11 Mar 2020 15:04:32 -0600 Subject: [PATCH 16/24] fix to rng to work with mixed precision build --- src/QMCTools/QMCFiniteSize/QMCFiniteSize.cpp | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/src/QMCTools/QMCFiniteSize/QMCFiniteSize.cpp b/src/QMCTools/QMCFiniteSize/QMCFiniteSize.cpp index 104e130a41..553d16e399 100644 --- a/src/QMCTools/QMCFiniteSize/QMCFiniteSize.cpp +++ b/src/QMCTools/QMCFiniteSize/QMCFiniteSize.cpp @@ -505,7 +505,7 @@ void QMCFiniteSize::calcPotentialCorrection() vector newSK_raw(SK_raw.size()); for (int j = 0; j < SK_raw.size(); j++) { - RealType chi; + FullPrecRealType chi; rng.generate_normal(&chi, 1); newSK_raw[j] = SK_raw[j] + SKerr_raw[j] * chi; } @@ -514,7 +514,7 @@ void QMCFiniteSize::calcPotentialCorrection() vector newSK(SK.size()); for (int j = 0; j < SK.size(); j++) { - RealType chi; + FullPrecRealType chi; rng.generate_normal(&chi, 1); newSK[j] = SK[j] + SKerr[j] * chi; } @@ -542,7 +542,7 @@ void QMCFiniteSize::calcLeadingOrderCorrections() vector newSK(SK.size()); for (int j = 0; j < SK.size(); j++) { - RealType chi; + FullPrecRealType chi; rng.generate_normal(&chi, 1); newSK[j] = SK[j] + SKerr[j] * chi; } From 65e8602eed35d0c9e250c871a572128e66924711 Mon Sep 17 00:00:00 2001 From: camelto2 Date: Wed, 18 Mar 2020 17:39:17 -0600 Subject: [PATCH 17/24] removed empty CMakeLists --- src/QMCTools/QMCFiniteSize/CMakeLists.txt | 0 1 file changed, 0 insertions(+), 0 deletions(-) delete mode 100644 src/QMCTools/QMCFiniteSize/CMakeLists.txt diff --git a/src/QMCTools/QMCFiniteSize/CMakeLists.txt b/src/QMCTools/QMCFiniteSize/CMakeLists.txt deleted file mode 100644 index e69de29bb2..0000000000 From f852a4cce7e982bed4aa7b2e8f66292c3aa25831 Mon Sep 17 00:00:00 2001 From: camelto2 Date: Mon, 23 Mar 2020 17:11:42 -0600 Subject: [PATCH 18/24] initial unit test architecture for QMCTools and QMCFiniteSize --- src/CMakeLists.txt | 1 + src/QMCTools/tests/CMakeLists.txt | 31 + src/QMCTools/tests/simple_Sk.dat | 2733 +++++++++++++++++++++++++ src/QMCTools/tests/test_qmcfstool.cpp | 53 + 4 files changed, 2818 insertions(+) create mode 100644 src/QMCTools/tests/CMakeLists.txt create mode 100644 src/QMCTools/tests/simple_Sk.dat create mode 100644 src/QMCTools/tests/test_qmcfstool.cpp diff --git a/src/CMakeLists.txt b/src/CMakeLists.txt index c4db3943ba..8c9f31ef30 100644 --- a/src/CMakeLists.txt +++ b/src/CMakeLists.txt @@ -314,6 +314,7 @@ ENDIF() SUBDIRS(OpenMP/tests) SUBDIRS(Optimize/tests) SUBDIRS(MinimalContainers/tests) + SUBDIRS(QMCTools/tests) endif() #} endif() #}}} diff --git a/src/QMCTools/tests/CMakeLists.txt b/src/QMCTools/tests/CMakeLists.txt new file mode 100644 index 0000000000..2fa90e4772 --- /dev/null +++ b/src/QMCTools/tests/CMakeLists.txt @@ -0,0 +1,31 @@ +#////////////////////////////////////////////////////////////////////////////////////// +#// This file is distributed under the University of Illinois/NCSA Open Source License. +#// See LICENSE file in top directory for details. +#// +#// Copyright (c) 2020 QMCPACK developers +#// +#// File developed by: Cody A. Melton, cmelton@sandia.gov, Sandia National Laboratories +#// +#// File created by: Cody A. Melton, cmelton@sandia.gov, Sandia National Laboratories +#////////////////////////////////////////////////////////////////////////////////////// + +SET(CMAKE_RUNTIME_OUTPUT_DIRECTORY ${QMCPACK_UNIT_TEST_DIR}) + +SET(SRC_DIR tools) +SET(UTEST_EXE test_${SRC_DIR}) +SET(UTEST_NAME deterministic-unit_test_${SRC_DIR}) +SET(UTEST_DIR ${qmcpack_BINARY_DIR}/tests/${SRC_DIR}) +EXECUTE_PROCESS(COMMAND ${CMAKE_COMMAND} -E make_directory "${UTEST_DIR}") + + +SET(SRCS test_qmcfstool.cpp) + +EXECUTE_PROCESS(COMMAND ${CMAKE_COMMAND} -E make_directory "${UTEST_DIR}") +EXECUTE_PROCESS(COMMAND ${CMAKE_COMMAND} -E copy "${CMAKE_CURRENT_SOURCE_DIR}/simple_Sk.dat" ${UTEST_DIR}) + +ADD_EXECUTABLE(${UTEST_EXE} ${SRCS}) +TARGET_LINK_LIBRARIES(${UTEST_EXE} fstool) + +ADD_UNIT_TEST(${UTEST_NAME} "${QMCPACK_UNIT_TEST_DIR}/${UTEST_EXE}") +SET_TESTS_PROPERTIES(${UTEST_NAME} PROPERTIES WORKING_DIRECTORY ${UTEST_DIR}) + diff --git a/src/QMCTools/tests/simple_Sk.dat b/src/QMCTools/tests/simple_Sk.dat new file mode 100644 index 0000000000..41cc53fb11 --- /dev/null +++ b/src/QMCTools/tests/simple_Sk.dat @@ -0,0 +1,2733 @@ +# kx ky kz Sk err +-0.395047639918 -0.395047639918 -0.395047639918 0.209093522105 0.00386792459124 +-0.395047639918 0.395047639918 -0.395047639918 0.2150711991 0.00642262942049 +-0.395047639918 -0.395047639918 0.395047639918 0.211927977801 0.00421695713421 +0.395047639918 -0.395047639918 -0.395047639918 0.210122362103 0.00363724613924 +-0.395047639918 0.395047639918 0.395047639918 0.210122362103 0.00363724613924 +0.395047639918 0.395047639918 -0.395047639918 0.211927977801 0.00421695713421 +0.395047639918 -0.395047639918 0.395047639918 0.2150711991 0.00642262942049 +0.395047639918 0.395047639918 0.395047639918 0.209093522105 0.00386792459124 +-0.790095279836 9.23505137728e-18 -9.23505137728e-18 0.270175728546 0.00353624700202 +-9.23505137728e-18 9.23505137728e-18 -0.790095279836 0.265151069557 0.00346786862358 +0.0 -0.790095279836 0.0 0.265372090518 0.00328439494699 +0.0 0.790095279836 0.0 0.265372090518 0.00328439494699 +9.23505137728e-18 -9.23505137728e-18 0.790095279836 0.265151069557 0.00346786862358 +0.790095279836 -9.23505137728e-18 9.23505137728e-18 0.270175728546 0.00353624700202 +-0.790095279836 1.84701027546e-17 -0.790095279836 0.456458919353 0.00300666521317 +-0.790095279836 -0.790095279836 -9.23505137728e-18 0.453950288053 0.00170332213088 +-9.23505137728e-18 -0.790095279836 -0.790095279836 0.446147042871 0.00447906541489 +-0.790095279836 0.790095279836 -9.23505137728e-18 0.456357838224 0.00263095118378 +-9.23505137728e-18 0.790095279836 -0.790095279836 0.455952991309 0.00654022648842 +-0.790095279836 0.0 0.790095279836 0.453583059023 0.00269809206585 +0.790095279836 0.0 -0.790095279836 0.453583059023 0.00269809206585 +9.23505137728e-18 -0.790095279836 0.790095279836 0.455952991309 0.00654022648842 +0.790095279836 -0.790095279836 9.23505137728e-18 0.456357838224 0.00263095118378 +9.23505137728e-18 0.790095279836 0.790095279836 0.446147042871 0.00447906541489 +0.790095279836 0.790095279836 9.23505137728e-18 0.453950288053 0.00170332213088 +0.790095279836 -1.84701027546e-17 0.790095279836 0.456458919353 0.00300666521317 +-1.18514291975 -0.395047639918 -0.395047639918 0.581196052541 0.00361515642454 +-0.395047639918 -0.395047639918 -1.18514291975 0.573748790442 0.00405386373008 +-1.18514291975 0.395047639918 -0.395047639918 0.586826721758 0.00243004450548 +-0.395047639918 0.395047639918 -1.18514291975 0.579624898181 0.00488613188478 +-0.395047639918 -1.18514291975 -0.395047639918 0.576099258482 0.00480758506182 +-1.18514291975 -0.395047639918 0.395047639918 0.582874409865 0.00511317008726 +-1.18514291975 0.395047639918 0.395047639918 0.581640269457 0.00388594815243 +0.395047639918 -0.395047639918 -1.18514291975 0.57302750297 0.00400197870398 +0.395047639918 0.395047639918 -1.18514291975 0.577937756407 0.00368415404713 +-0.395047639918 1.18514291975 -0.395047639918 0.580202166813 0.00491638337446 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-1.18514291975 1.18514291975 1.0002788858 0.000933056590905 +5.13561931893 1.18514291975 1.18514291975 1.00005369656 0.000622805884043 +3.55542875926 -1.97523819959 3.55542875926 0.999990297344 0.000843224383135 +3.55542875926 1.97523819959 3.55542875926 0.999721051092 0.000614284608774 diff --git a/src/QMCTools/tests/test_qmcfstool.cpp b/src/QMCTools/tests/test_qmcfstool.cpp new file mode 100644 index 0000000000..2a9a13cfd9 --- /dev/null +++ b/src/QMCTools/tests/test_qmcfstool.cpp @@ -0,0 +1,53 @@ +////////////////////////////////////////////////////////////////////////////////////// +// This file is distributed under the University of Illinois/NCSA Open Source License. +// See LICENSE file in top directory for details. +// +// Copyright (c) 2020 QMCPACK developers. +// +// File developed by: Cody A. Melton, cmelton@sandia.gov, Sandia National Laboratories +// +// File created by: Cody A. Melton, cmelton@sandia.gov, Sandia National Laboratories +////////////////////////////////////////////////////////////////////////////////////// + +#define CATCH_CONFIG_MAIN +#include "catch.hpp" +#include +#include + +#include "Configuration.h" +#include "QMCTools/QMCFiniteSize/SkParserBase.h" +#include "QMCTools/QMCFiniteSize/SkParserASCII.h" +#include + +namespace qmcplusplus +{ + +typedef QMCTraits::RealType RealType; +typedef QMCTraits::PosType PosType; + +TEST_CASE("parse Sk file", "[tools]") +{ + SkParserBase* skparser = new SkParserASCII(); + std::string filename = "simple_Sk.dat"; + skparser->parse(filename); + std::vector sk = skparser->get_sk_raw(); + std::vector skerr = skparser->get_skerr_raw(); + std::vector grid = skparser->get_grid_raw(); + + REQUIRE(grid[0][0] == -0.395047639918); + REQUIRE(grid[0][1] == -0.395047639918); + REQUIRE(grid[0][2] == -0.395047639918); + REQUIRE(sk[0] == 0.209093522105); + REQUIRE(skerr[0] == 0.00386792459124); + + int last = sk.size() - 1; + REQUIRE(grid[last][0] == 3.55542875926); + REQUIRE(grid[last][1] == 1.97523819959); + REQUIRE(grid[last][2] == 3.55542875926); + REQUIRE(sk[last] == 0.999721051092); + REQUIRE(skerr[last] == 0.000614284608774); + + delete skparser; +} + +} // namespace qmcplusplus From c0b999f2149e4b0fc2a5e72180daca8891a13bec Mon Sep 17 00:00:00 2001 From: camelto2 Date: Thu, 26 Mar 2020 19:20:35 -0600 Subject: [PATCH 19/24] adding unit test, interface to vlr_k in LRHandlers --- src/LongRange/EwaldHandler.cpp | 25 + src/LongRange/EwaldHandler.h | 2 + src/LongRange/EwaldHandler3D.cpp | 9 + src/LongRange/EwaldHandler3D.h | 4 +- src/LongRange/LRHandlerBase.h | 3 + src/LongRange/LRHandlerSRCoulomb.h | 2 + src/LongRange/LRHandlerTemp.h | 2 + src/LongRange/LRRPABFeeHandlerTemp.h | 2 + src/LongRange/LRRPAHandlerTemp.h | 4 + src/QMCTools/QMCFiniteSize/QMCFiniteSize.cpp | 76 +- src/QMCTools/QMCFiniteSize/QMCFiniteSize.h | 8 +- src/QMCTools/tests/CMakeLists.txt | 2 +- src/QMCTools/tests/fs_ref.py | 65 + src/QMCTools/tests/simple_Sk.dat | 11442 +++++++++++++---- src/QMCTools/tests/simple_input.xml | 41 + src/QMCTools/tests/test_qmcfstool.cpp | 57 +- 16 files changed, 8955 insertions(+), 2789 deletions(-) create mode 100644 src/QMCTools/tests/fs_ref.py create mode 100644 src/QMCTools/tests/simple_input.xml diff --git a/src/LongRange/EwaldHandler.cpp b/src/LongRange/EwaldHandler.cpp index 727acf8b85..7a29993ef5 100644 --- a/src/LongRange/EwaldHandler.cpp +++ b/src/LongRange/EwaldHandler.cpp @@ -106,6 +106,31 @@ void EwaldHandler::fillFk(KContainer& KList) app_log().flush(); } +EwaldHandler::mRealType EwaldHandler::evaluate_vlr_k(mRealType k) +{ + mRealType uk = 0.0; + if (SuperCellEnum == SUPERCELL_SLAB) + { + mRealType knorm = M_PI / Area; + uk = knorm / k; //pi/(A*k) + } + else + { +#if OHMMS_DIM == 2 + mRealType kgauss = 1.0 / (4 * Sigma * Sigma); + mRealType knorm = 2 * M_PI / Volume; + mRealType k2 = k * k; + uk = knorm * std::exp(-k2 * kgauss) / k2; +#elif OHMMS_DIM == 3 + mRealType kgauss = 1.0 / (4 * Sigma * Sigma); + mRealType knorm = 4 * M_PI / Volume; + mRealType k2 = k * k; + uk = knorm * std::exp(-k2 * kgauss) / k2; + } +#endif + return uk; +} + EwaldHandler::mRealType EwaldHandler::evaluate_slab(mRealType z, const std::vector& kshell, const pComplexType* restrict eikr_i, diff --git a/src/LongRange/EwaldHandler.h b/src/LongRange/EwaldHandler.h index 141cb26f2a..5938a7927d 100644 --- a/src/LongRange/EwaldHandler.h +++ b/src/LongRange/EwaldHandler.h @@ -93,6 +93,8 @@ class EwaldHandler : public LRHandlerBase */ inline mRealType srDf(mRealType r, mRealType rinv) { return 0.0; } + inline mRealType evaluate_vlr_k(mRealType k) override; + void fillFk(KContainer& KList); /** evaluate k-dependent diff --git a/src/LongRange/EwaldHandler3D.cpp b/src/LongRange/EwaldHandler3D.cpp index b895334a17..28baf7e8a2 100644 --- a/src/LongRange/EwaldHandler3D.cpp +++ b/src/LongRange/EwaldHandler3D.cpp @@ -78,4 +78,13 @@ void EwaldHandler3D::fillFk(KContainer& KList) PreFactors[3] = 0.0; app_log().flush(); } + +EwaldHandler3D::mRealType EwaldHandler3D::evaluate_vlr_k(mRealType k) +{ + mRealType kgauss = 1.0 / (4 * Sigma * Sigma); + mRealType knorm = 4 * M_PI / Volume; + mRealType k2 = k * k; + return knorm * std::exp(-k2 * kgauss) / k2; +} + } // namespace qmcplusplus diff --git a/src/LongRange/EwaldHandler3D.h b/src/LongRange/EwaldHandler3D.h index f423e297d4..25fc43e8e1 100644 --- a/src/LongRange/EwaldHandler3D.h +++ b/src/LongRange/EwaldHandler3D.h @@ -75,7 +75,9 @@ class EwaldHandler3D : public LRHandlerBase return v0; } - inline mRealType evaluateLR_r0() { return 2.0 * Sigma / std::sqrt(M_PI); } + mRealType evaluate_vlr_k(mRealType k) override; + + mRealType evaluateLR_r0() { return 2.0 * Sigma / std::sqrt(M_PI); } /** evaluate the first derivative of the short range part at r * diff --git a/src/LongRange/LRHandlerBase.h b/src/LongRange/LRHandlerBase.h index 6010a7f33c..ae3e361c07 100644 --- a/src/LongRange/LRHandlerBase.h +++ b/src/LongRange/LRHandlerBase.h @@ -55,6 +55,8 @@ struct LRHandlerBase ///Coefficient for strain fit. std::vector gstraincoefs; + virtual mRealType evaluate_vlr_k(mRealType k) = 0; + //constructor explicit LRHandlerBase(mRealType kc) : MaxKshell(0), LR_kc(kc), LR_rc(0), ClassName("LRHandlerBase") {} @@ -323,6 +325,7 @@ struct DummyLRHandler : public LRHandlerBase } } + mRealType evaluate_vlr_k(mRealType k) override { return 0.0; } mRealType evaluate(mRealType r, mRealType rinv) { return 0.0; } mRealType evaluateLR(mRealType r) { return 0.0; } mRealType srDf(mRealType r, mRealType rinv) { return 0.0; } diff --git a/src/LongRange/LRHandlerSRCoulomb.h b/src/LongRange/LRHandlerSRCoulomb.h index 5f51543593..37c366b8d7 100644 --- a/src/LongRange/LRHandlerSRCoulomb.h +++ b/src/LongRange/LRHandlerSRCoulomb.h @@ -117,6 +117,8 @@ class LRHandlerSRCoulomb : public LRHandlerBase return v; } + inline mRealType evaluate_vlr_k(mRealType k) { return evalYk(k); } + /** evaluate the first derivative of the short range part at r * * @param r radius diff --git a/src/LongRange/LRHandlerTemp.h b/src/LongRange/LRHandlerTemp.h index 6c7c532342..43b0e9242f 100644 --- a/src/LongRange/LRHandlerTemp.h +++ b/src/LongRange/LRHandlerTemp.h @@ -126,6 +126,8 @@ class LRHandlerTemp : public LRHandlerBase return df; } + inline mRealType evaluate_vlr_k(mRealType k) { return evalFk(k); } + /** evaluate the contribution from the long-range part for for spline */ diff --git a/src/LongRange/LRRPABFeeHandlerTemp.h b/src/LongRange/LRRPABFeeHandlerTemp.h index e8927fbbcb..51381b21ab 100644 --- a/src/LongRange/LRRPABFeeHandlerTemp.h +++ b/src/LongRange/LRRPABFeeHandlerTemp.h @@ -155,6 +155,8 @@ struct LRRPABFeeHandlerTemp : public LRHandlerBase return vk; } + inline mRealType evaluate_vlr_k(mRealType k) override { return evalFk(k); } + private: inline mRealType evalFk(mRealType k) { diff --git a/src/LongRange/LRRPAHandlerTemp.h b/src/LongRange/LRRPAHandlerTemp.h index 02b31bce08..f29daaf5ed 100644 --- a/src/LongRange/LRRPAHandlerTemp.h +++ b/src/LongRange/LRRPAHandlerTemp.h @@ -156,6 +156,9 @@ struct LRRPAHandlerTemp : public LRHandlerBase return vk; } + // use what is put in fillFk. Multiplies evalFk by -1 + inline mRealType evaluate_vlr_k(mRealType k) override { return -1.0 * evalFk(k); } + private: inline mRealType evalFk(mRealType k) { @@ -257,6 +260,7 @@ struct LRRPAHandlerTemp : public LRHandlerBase // Fk[ki] = evalFk(k); //Call derived fn. //} } + }; } // namespace qmcplusplus #endif diff --git a/src/QMCTools/QMCFiniteSize/QMCFiniteSize.cpp b/src/QMCTools/QMCFiniteSize/QMCFiniteSize.cpp index 553d16e399..fc4faa648a 100644 --- a/src/QMCTools/QMCFiniteSize/QMCFiniteSize.cpp +++ b/src/QMCTools/QMCFiniteSize/QMCFiniteSize.cpp @@ -15,8 +15,8 @@ namespace qmcplusplus { QMCFiniteSize::QMCFiniteSize() : skparser(NULL), ptclPool(NULL), myRcut(0.0), myConst(0.0), P(NULL), h(0.0) { - IndexType mtheta = 10; - IndexType mphi = 10; + IndexType mtheta = 80; + IndexType mphi = 80; app_log() << "Building spherical grid. n_theta x n_phi = " << mtheta << " x " << mphi << endl; build_spherical_grid(mtheta, mphi); h = 0.1; @@ -367,6 +367,26 @@ QMCFiniteSize::RealType QMCFiniteSize::integrate_spline(NUBspline_1d_d* spline, return (eps / 3.0) * sum; } +void QMCFiniteSize::initialize() +{ + //Initialize the long range breakup. Chosen in input xml + initBreakup(); + Ne = P->getTotalNum(); + Vol = P->Lattice.Volume; + rs = std::pow(3.0 / (4 * M_PI) * Vol / RealType(Ne), 1.0 / 3.0); + rho = RealType(Ne) / Vol; + Klist = P->SK->KLists; + kpts = Klist.kpts; //These are in reduced coordinates. + //Easier to spline, but will have to convert + //for real space integration. + + if (!skparser->has_grid()) + skparser->set_grid(kpts); + cout << "Grid computed.\n"; + + skparser->get_grid(gridx, gridy, gridz); +} + void QMCFiniteSize::printSkRawSphAvg(const vector& sk) { vector vsk_1d(Klist.kshell.size()); @@ -460,34 +480,34 @@ QMCFiniteSize::RealType QMCFiniteSize::calcPotentialDiscrete(vector sk QMCFiniteSize::RealType QMCFiniteSize::calcPotentialInt(vector sk) { UBspline_3d_d* spline = getSkSpline(sk); + + RealType kmax = AA->get_kc(); + IndexType ngrid = 2*Klist.kshell.size() - 1; //make a lager kmesh - RealType kmax = AA->get_kc(); - IndexType ngrid = Klist.kshell.size() - 1; - vector nonunigrid1d(ngrid + 2); //The +2 includes the k=0 point and the k=kmax point. - nonunigrid1d[0] = 0.0; - nonunigrid1d[ngrid + 1] = kmax; - - vector k2vksk(ngrid + 2); - k2vksk[0] = 0.0; - k2vksk[ngrid + 1] = 0.0; + vector nonunigrid1d, k2vksk; + RealType dk = kmax / ngrid; - for (int ks = 0; ks < ngrid; ks++) + nonunigrid1d.push_back(0.0); + k2vksk.push_back(0.0); + for (int i = 1; i < ngrid; i++) { - RealType kval = std::sqrt(Klist.ksq[Klist.kshell[ks]]); - nonunigrid1d[ks + 1] = kval; - RealType skavg = sphericalAvgSk(spline, kval); - RealType vk = AA->Fk_symm[ks]; - k2vksk[ks + 1] = 0.5 * vk * skavg * kval * kval; + RealType kval = i*dk; + nonunigrid1d.push_back(kval); + RealType skavg = sphericalAvgSk(spline,kval); + RealType k2vk = kval*kval*AA->evaluate_vlr_k(kval); //evaluation for arbitrary kshell for any LRHandler + k2vksk.push_back(0.5 * k2vk * skavg); } + k2vksk.push_back(0.0); + nonunigrid1d.push_back(kmax); + NUBspline_1d_d* integrand = spline_clamped(nonunigrid1d, k2vksk, 0.0, 0.0); //Integrate the spline and compute the thermodynamic limit. - RealType integratedval = integrate_spline(integrand, 0.0, kmax, 100); + RealType integratedval = integrate_spline(integrand, 0.0, kmax, 200); RealType intnorm = Vol / 2.0 / M_PI / M_PI; //The volume factor here is because 1/Vol is //included in QMCPACK's v_k. See CoulombFunctor. - return intnorm * integratedval; } @@ -589,22 +609,8 @@ void QMCFiniteSize::summary() bool QMCFiniteSize::execute() { - //Initialize the long range breakup. Chosen in input xml - initBreakup(); - Ne = P->getTotalNum(); - Vol = P->Lattice.Volume; - rs = std::pow(3.0 / (4 * M_PI) * Vol / RealType(Ne), 1.0 / 3.0); - rho = RealType(Ne) / Vol; - Klist = P->SK->KLists; - kpts = Klist.kpts; //These are in reduced coordinates. - //Easier to spline, but will have to convert - //for real space integration. - - if (!skparser->has_grid()) - skparser->set_grid(kpts); - - cout << "Grid computed.\n"; + initialize(); //Print Spherical Avg from data SK_raw = skparser->get_sk_raw(); SKerr_raw = skparser->get_skerr_raw(); @@ -628,11 +634,9 @@ bool QMCFiniteSize::execute() SKerr[i] /= RealType(Ne); } } - skparser->get_grid(gridx, gridy, gridz); UBspline_3d_d* sk3d_spline = getSkSpline(SK); printSkSplineSphAvg(sk3d_spline); - calcLeadingOrderCorrections(); calcPotentialCorrection(); diff --git a/src/QMCTools/QMCFiniteSize/QMCFiniteSize.h b/src/QMCTools/QMCFiniteSize/QMCFiniteSize.h index 341f46e4d6..5ad4012e81 100644 --- a/src/QMCTools/QMCFiniteSize/QMCFiniteSize.h +++ b/src/QMCTools/QMCFiniteSize/QMCFiniteSize.h @@ -38,9 +38,12 @@ class QMCFiniteSize : public QMCAppBase, QMCTraits RealType integrate_spline(NUBspline_1d_d* spline, RealType a, RealType b, IndexType N); NUBspline_1d_d* spline_clamped(vector& grid, vector& vals, RealType lVal, RealType rVal); + void initialize(); void calcPotentialCorrection(); void calcLeadingOrderCorrections(); void summary(); + RealType calcPotentialDiscrete(vector sk); + RealType calcPotentialInt(vector sk); private: RealType h; //this is for finite differencing. @@ -53,8 +56,8 @@ class QMCFiniteSize : public QMCAppBase, QMCTraits SkParserBase* skparser; bool processPWH(xmlNodePtr cur); bool wfnPut(xmlNodePtr cur); - void initBreakup(); + ParticleSetPool ptclPool; RealType myConst; @@ -69,9 +72,6 @@ class QMCFiniteSize : public QMCAppBase, QMCTraits KContainer Klist; vector> kpts; - RealType calcPotentialDiscrete(vector sk); - RealType calcPotentialInt(vector sk); - vector SK_raw; vector SKerr_raw; vector SK; diff --git a/src/QMCTools/tests/CMakeLists.txt b/src/QMCTools/tests/CMakeLists.txt index 2fa90e4772..3cddcd419d 100644 --- a/src/QMCTools/tests/CMakeLists.txt +++ b/src/QMCTools/tests/CMakeLists.txt @@ -17,11 +17,11 @@ SET(UTEST_NAME deterministic-unit_test_${SRC_DIR}) SET(UTEST_DIR ${qmcpack_BINARY_DIR}/tests/${SRC_DIR}) EXECUTE_PROCESS(COMMAND ${CMAKE_COMMAND} -E make_directory "${UTEST_DIR}") - SET(SRCS test_qmcfstool.cpp) EXECUTE_PROCESS(COMMAND ${CMAKE_COMMAND} -E make_directory "${UTEST_DIR}") EXECUTE_PROCESS(COMMAND ${CMAKE_COMMAND} -E copy "${CMAKE_CURRENT_SOURCE_DIR}/simple_Sk.dat" ${UTEST_DIR}) +EXECUTE_PROCESS(COMMAND ${CMAKE_COMMAND} -E copy "${CMAKE_CURRENT_SOURCE_DIR}/simple_input.xml" ${UTEST_DIR}) ADD_EXECUTABLE(${UTEST_EXE} ${SRCS}) TARGET_LINK_LIBRARIES(${UTEST_EXE} fstool) diff --git a/src/QMCTools/tests/fs_ref.py b/src/QMCTools/tests/fs_ref.py new file mode 100644 index 0000000000..d831213b1d --- /dev/null +++ b/src/QMCTools/tests/fs_ref.py @@ -0,0 +1,65 @@ +import numpy as np + +A = np.matrix([[1,0,0], + [0,1,0], + [0,0,1]]) #lattice +print("Direct Lattice:\n{}".format(A)) + +B = 2*np.pi*(np.linalg.inv(A)).H #recip lattice +print("Recip Lattice:\n{}".format(B)) + +rc = 0.5*np.min(np.sqrt(np.sum(np.square(A),1))) +lrdimcut = 40 +kc = lrdimcut / rc +print("lrdim: {}, rc: {}, kc: {}".format(lrdimcut,rc,kc)) + +#electronic structure, p. 85 +mmax = np.floor(np.sqrt(np.sum(np.square(A),1)) * (kc/(2*np.pi))) + 1 +mmax = np.array(mmax,dtype=int).reshape((3,)) #matrix to array + +kpts = [] #translations of recip lattice +kmag = [] #magnitude +for i in range(-mmax[0], mmax[0] + 1): + for j in range(-mmax[1], mmax[1] + 1): + for k in range(-mmax[2], mmax[2] + 1): + if (i == 0) and (j==0) and (k==0): + continue + kvec = np.matrix([i,j,k]) + kcart = np.array(np.dot(kvec,B)).reshape((3,)) + if np.linalg.norm(kcart) > kc: + continue + kpts.append(np.array(kvec).reshape((3,))) + kmag.append(np.linalg.norm(kcart)) + +kpts = np.array(kpts) +kmag = np.array(kmag) + +idx = np.argsort(kmag) +kpts = kpts[idx] +kmag = kmag[idx] + +# 1-exp(-k^2) and k is unit k +sks = [] +with open('simple_Sk.dat','w') as f: + f.write('# kx ky kz Sk err\n') + for i in range(len(kpts)): + kcart = np.array(np.dot(kpts[i],B)).reshape((3,)) + kunit = kcart / (2*np.pi) + k = np.linalg.norm(kunit) + sk = 1-np.exp(-0.075*k*k) + sks.append(sk) + f.write('{0} {1} {2} {3} {4}\n'.format(kcart[0],kcart[1],kcart[2],sk,0.01)) + + +print("Ewald Handler Corrections: ") +#corrections +vol = np.abs(np.linalg.det(A)) +sigma2 = 0.5*kc/rc +vsum = 0 +for i in range(len(kpts)): + k2 = kmag[i]*kmag[i] + vk = 4*np.pi / (k2 * vol) * np.exp(-0.25*k2/sigma2) + vsum += 0.5*vk*sks[i] +print(" Discrete: {}".format(vsum)) + +vint = 1.066688342657357 #from analytic mathematica calculation diff --git a/src/QMCTools/tests/simple_Sk.dat b/src/QMCTools/tests/simple_Sk.dat index 41cc53fb11..84e3630269 100644 --- a/src/QMCTools/tests/simple_Sk.dat +++ b/src/QMCTools/tests/simple_Sk.dat @@ -1,2733 +1,8709 @@ -# kx ky kz Sk err --0.395047639918 -0.395047639918 -0.395047639918 0.209093522105 0.00386792459124 --0.395047639918 0.395047639918 -0.395047639918 0.2150711991 0.00642262942049 --0.395047639918 -0.395047639918 0.395047639918 0.211927977801 0.00421695713421 -0.395047639918 -0.395047639918 -0.395047639918 0.210122362103 0.00363724613924 --0.395047639918 0.395047639918 0.395047639918 0.210122362103 0.00363724613924 -0.395047639918 0.395047639918 -0.395047639918 0.211927977801 0.00421695713421 -0.395047639918 -0.395047639918 0.395047639918 0.2150711991 0.00642262942049 -0.395047639918 0.395047639918 0.395047639918 0.209093522105 0.00386792459124 --0.790095279836 9.23505137728e-18 -9.23505137728e-18 0.270175728546 0.00353624700202 --9.23505137728e-18 9.23505137728e-18 -0.790095279836 0.265151069557 0.00346786862358 -0.0 -0.790095279836 0.0 0.265372090518 0.00328439494699 -0.0 0.790095279836 0.0 0.265372090518 0.00328439494699 -9.23505137728e-18 -9.23505137728e-18 0.790095279836 0.265151069557 0.00346786862358 -0.790095279836 -9.23505137728e-18 9.23505137728e-18 0.270175728546 0.00353624700202 --0.790095279836 1.84701027546e-17 -0.790095279836 0.456458919353 0.00300666521317 --0.790095279836 -0.790095279836 -9.23505137728e-18 0.453950288053 0.00170332213088 --9.23505137728e-18 -0.790095279836 -0.790095279836 0.446147042871 0.00447906541489 --0.790095279836 0.790095279836 -9.23505137728e-18 0.456357838224 0.00263095118378 --9.23505137728e-18 0.790095279836 -0.790095279836 0.455952991309 0.00654022648842 --0.790095279836 0.0 0.790095279836 0.453583059023 0.00269809206585 -0.790095279836 0.0 -0.790095279836 0.453583059023 0.00269809206585 -9.23505137728e-18 -0.790095279836 0.790095279836 0.455952991309 0.00654022648842 -0.790095279836 -0.790095279836 9.23505137728e-18 0.456357838224 0.00263095118378 -9.23505137728e-18 0.790095279836 0.790095279836 0.446147042871 0.00447906541489 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0.578393316067 0.00350220794568 -0.395047639918 -1.18514291975 -0.395047639918 0.574095482906 0.00541893649418 --0.395047639918 1.18514291975 0.395047639918 0.574095482906 0.00541893649418 -0.395047639918 1.18514291975 -0.395047639918 0.578393316067 0.00350220794568 -0.395047639918 -1.18514291975 0.395047639918 0.580202166813 0.00491638337446 --0.395047639918 -0.395047639918 1.18514291975 0.577937756407 0.00368415404713 --0.395047639918 0.395047639918 1.18514291975 0.57302750297 0.00400197870398 -1.18514291975 -0.395047639918 -0.395047639918 0.581640269457 0.00388594815243 -1.18514291975 0.395047639918 -0.395047639918 0.582874409865 0.00511317008726 -0.395047639918 1.18514291975 0.395047639918 0.576099258482 0.00480758506182 -0.395047639918 -0.395047639918 1.18514291975 0.579624898181 0.00488613188478 -1.18514291975 -0.395047639918 0.395047639918 0.586826721758 0.00243004450548 -0.395047639918 0.395047639918 1.18514291975 0.573748790442 0.00405386373008 -1.18514291975 0.395047639918 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75.39822368615503 -18.84955592153876 0.9999947116274186 0.01 +-50.26548245743669 43.982297150257104 43.982297150257104 0.9999947116274186 0.01 +-50.26548245743669 43.982297150257104 -43.982297150257104 0.9999947116274186 0.01 +50.26548245743669 -43.982297150257104 -43.982297150257104 0.9999947116274186 0.01 +-18.84955592153876 75.39822368615503 18.84955592153876 0.9999947116274186 0.01 +-50.26548245743669 -43.982297150257104 43.982297150257104 0.9999947116274186 0.01 +-50.26548245743669 -43.982297150257104 -43.982297150257104 0.9999947116274186 0.01 +-43.982297150257104 50.26548245743669 -43.982297150257104 0.9999947116274186 0.01 +-18.84955592153876 18.84955592153876 75.39822368615503 0.9999947116274186 0.01 diff --git a/src/QMCTools/tests/simple_input.xml b/src/QMCTools/tests/simple_input.xml new file mode 100644 index 0000000000..e8df4d33f8 --- /dev/null +++ b/src/QMCTools/tests/simple_input.xml @@ -0,0 +1,41 @@ + + + + + + + + + 1 0 0 + 0 1 0 + 0 0 1 + + + p p p + + 40 + ewald + + + + -1 + 1.0 + + + -1 + 1.0 + + + + + 14 + 14 + 14 + 51197.6459833 + + 0.00000000 0.00000000 0.00000000 + + + + + diff --git a/src/QMCTools/tests/test_qmcfstool.cpp b/src/QMCTools/tests/test_qmcfstool.cpp index 2a9a13cfd9..3585a6ab53 100644 --- a/src/QMCTools/tests/test_qmcfstool.cpp +++ b/src/QMCTools/tests/test_qmcfstool.cpp @@ -17,16 +17,18 @@ #include "Configuration.h" #include "QMCTools/QMCFiniteSize/SkParserBase.h" #include "QMCTools/QMCFiniteSize/SkParserASCII.h" +#include "QMCTools/QMCFiniteSize/QMCFiniteSize.h" +#include "Particle/ParticleSet.h" +#include "Particle/ParticleSetPool.h" #include namespace qmcplusplus { -typedef QMCTraits::RealType RealType; -typedef QMCTraits::PosType PosType; - -TEST_CASE("parse Sk file", "[tools]") +TEST_CASE("FS parse Sk file", "[tools]") { + typedef QMCTraits::RealType RealType; + typedef QMCTraits::PosType PosType; SkParserBase* skparser = new SkParserASCII(); std::string filename = "simple_Sk.dat"; skparser->parse(filename); @@ -34,20 +36,47 @@ TEST_CASE("parse Sk file", "[tools]") std::vector skerr = skparser->get_skerr_raw(); std::vector grid = skparser->get_grid_raw(); - REQUIRE(grid[0][0] == -0.395047639918); - REQUIRE(grid[0][1] == -0.395047639918); - REQUIRE(grid[0][2] == -0.395047639918); - REQUIRE(sk[0] == 0.209093522105); - REQUIRE(skerr[0] == 0.00386792459124); + REQUIRE(grid[0][0] == Approx(0.0)); + REQUIRE(grid[0][1] == Approx(0.0)); + REQUIRE(grid[0][2] == Approx(-6.283185307179586)); + REQUIRE(sk[0] == Approx(0.07225651367144714)); + REQUIRE(skerr[0] == Approx(0.01)); int last = sk.size() - 1; - REQUIRE(grid[last][0] == 3.55542875926); - REQUIRE(grid[last][1] == 1.97523819959); - REQUIRE(grid[last][2] == 3.55542875926); - REQUIRE(sk[last] == 0.999721051092); - REQUIRE(skerr[last] == 0.000614284608774); + REQUIRE(grid[last][0] == Approx( -18.84955592153876)); + REQUIRE(grid[last][1] == Approx( 18.84955592153876)); + REQUIRE(grid[last][2] == Approx( 75.39822368615503)); + REQUIRE(sk[last] == Approx( 0.9999947116274186)); + REQUIRE(skerr[last] == Approx( 0.01)); delete skparser; } +TEST_CASE("FS evaluate", "[tools]") +{ + typedef QMCTraits::RealType RealType; + typedef QMCTraits::PosType PosType; + + SkParserBase* skparser = new SkParserASCII(); + std::string filename = "simple_Sk.dat"; + skparser->parse(filename); + + QMCFiniteSize qfs(skparser); + qfs.parse(std::string("simple_input.xml")); + qfs.validateXML(); + qfs.initialize(); + + /// reference numbers and simple_Sk.dat created by fs_ref.py + std::vector skr = skparser->get_sk_raw(); + RealType vsum = qfs.calcPotentialDiscrete(skr); + cout << vsum << endl; + REQUIRE(vsum == Approx(1.0547517220577185)); + + std::vector sk, skerr; + skparser->get_sk(sk,skerr); + RealType vint = qfs.calcPotentialInt(sk); + REQUIRE(vint == Approx(1.066688342657357).epsilon(0.001)); + +} + } // namespace qmcplusplus From 327a9e2260ecb8c100e5d5ec5eb97a33096e4745 Mon Sep 17 00:00:00 2001 From: camelto2 Date: Thu, 26 Mar 2020 19:40:00 -0600 Subject: [PATCH 20/24] clang-formatting and copyright updates on touched files --- src/LongRange/EwaldHandler.cpp | 65 ++++++++++---------- src/LongRange/EwaldHandler.h | 2 +- src/LongRange/EwaldHandler3D.cpp | 6 +- src/LongRange/EwaldHandler3D.h | 2 +- src/LongRange/LRHandlerBase.h | 2 +- src/LongRange/LRHandlerSRCoulomb.h | 4 +- src/LongRange/LRHandlerTemp.h | 13 ++-- src/LongRange/LRRPABFeeHandlerTemp.h | 2 +- src/LongRange/LRRPAHandlerTemp.h | 5 +- src/QMCTools/QMCFiniteSize/QMCFiniteSize.cpp | 13 ++-- src/QMCTools/qmcfinitesize.cpp | 38 ++++++------ src/QMCTools/tests/test_qmcfstool.cpp | 27 ++++---- 12 files changed, 88 insertions(+), 91 deletions(-) diff --git a/src/LongRange/EwaldHandler.cpp b/src/LongRange/EwaldHandler.cpp index 7a29993ef5..6e9000fb71 100644 --- a/src/LongRange/EwaldHandler.cpp +++ b/src/LongRange/EwaldHandler.cpp @@ -2,7 +2,7 @@ // This file is distributed under the University of Illinois/NCSA Open Source License. // See LICENSE file in top directory for details. // -// Copyright (c) 2016 Jeongnim Kim and QMCPACK developers. +// Copyright (c) 2020 QMCPACK developers. // // File developed by: Jeongnim Kim, jeongnim.kim@gmail.com, University of Illinois at Urbana-Champaign // Jeremy McMinnis, jmcminis@gmail.com, University of Illinois at Urbana-Champaign @@ -78,8 +78,8 @@ void EwaldHandler::fillFk(KContainer& KList) else { #if OHMMS_DIM == 2 - mRealType kgauss = 1.0 / (4 * Sigma * Sigma); - mRealType knorm = 2 * M_PI / Volume; + mRealType kgauss = 1.0 / (4 * Sigma * Sigma); + mRealType knorm = 2 * M_PI / Volume; for (int ks = 0, ki = 0; ks < Fk_symm.size(); ks++) { mRealType t2e = KList.ksq[ki] * kgauss; @@ -90,8 +90,8 @@ void EwaldHandler::fillFk(KContainer& KList) } PreFactors[3] = 0.0; #elif OHMMS_DIM == 3 - mRealType kgauss = 1.0 / (4 * Sigma * Sigma); - mRealType knorm = 4 * M_PI / Volume; + mRealType kgauss = 1.0 / (4 * Sigma * Sigma); + mRealType knorm = 4 * M_PI / Volume; for (int ks = 0, ki = 0; ks < Fk_symm.size(); ks++) { mRealType t2e = KList.ksq[ki] * kgauss; @@ -100,7 +100,7 @@ void EwaldHandler::fillFk(KContainer& KList) while (ki < KList.kshell[ks + 1] && ki < Fk.size()) Fk[ki++] = uk; } - PreFactors[3] = 0.0; + PreFactors[3] = 0.0; #endif } app_log().flush(); @@ -111,41 +111,40 @@ EwaldHandler::mRealType EwaldHandler::evaluate_vlr_k(mRealType k) mRealType uk = 0.0; if (SuperCellEnum == SUPERCELL_SLAB) { - mRealType knorm = M_PI / Area; - uk = knorm / k; //pi/(A*k) + mRealType knorm = M_PI / Area; + uk = knorm / k; //pi/(A*k) } else { #if OHMMS_DIM == 2 - mRealType kgauss = 1.0 / (4 * Sigma * Sigma); - mRealType knorm = 2 * M_PI / Volume; - mRealType k2 = k * k; - uk = knorm * std::exp(-k2 * kgauss) / k2; + mRealType kgauss = 1.0 / (4 * Sigma * Sigma); + mRealType knorm = 2 * M_PI / Volume; + mRealType k2 = k * k; + uk = knorm * std::exp(-k2 * kgauss) / k2; #elif OHMMS_DIM == 3 - mRealType kgauss = 1.0 / (4 * Sigma * Sigma); - mRealType knorm = 4 * M_PI / Volume; - mRealType k2 = k * k; - uk = knorm * std::exp(-k2 * kgauss) / k2; + mRealType kgauss = 1.0 / (4 * Sigma * Sigma); + mRealType knorm = 4 * M_PI / Volume; + mRealType k2 = k * k; + uk = knorm * std::exp(-k2 * kgauss) / k2; } #endif - return uk; -} + return uk; + } -EwaldHandler::mRealType EwaldHandler::evaluate_slab(mRealType z, - const std::vector& kshell, - const pComplexType* restrict eikr_i, - const pComplexType* restrict eikr_j) -{ - mRealType zp = z * Sigma; - mRealType vk = -SlabFunc0(z, zp); - //cout << "### SLAB " << z << " " << zp << std::endl; - for (int ks = 0, ki = 0; ks < MaxKshell; ks++) + EwaldHandler::mRealType EwaldHandler::evaluate_slab(mRealType z, const std::vector& kshell, + const pComplexType* restrict eikr_i, + const pComplexType* restrict eikr_j) { - mRealType u = 0; //\sum Real (e^ikr_i e^(-ikr_j)) - for (; ki < kshell[ks + 1]; ki++, eikr_i++, eikr_j++) - u += ((*eikr_i).real() * (*eikr_j).real() + (*eikr_i).imag() * (*eikr_j).imag()); - vk += u * Fk_symm[ks] * SlabFuncK(ks, z, zp); + mRealType zp = z * Sigma; + mRealType vk = -SlabFunc0(z, zp); + //cout << "### SLAB " << z << " " << zp << std::endl; + for (int ks = 0, ki = 0; ks < MaxKshell; ks++) + { + mRealType u = 0; //\sum Real (e^ikr_i e^(-ikr_j)) + for (; ki < kshell[ks + 1]; ki++, eikr_i++, eikr_j++) + u += ((*eikr_i).real() * (*eikr_j).real() + (*eikr_i).imag() * (*eikr_j).imag()); + vk += u * Fk_symm[ks] * SlabFuncK(ks, z, zp); + } + return vk; } - return vk; -} } // namespace qmcplusplus diff --git a/src/LongRange/EwaldHandler.h b/src/LongRange/EwaldHandler.h index 5938a7927d..cf616e5d41 100644 --- a/src/LongRange/EwaldHandler.h +++ b/src/LongRange/EwaldHandler.h @@ -2,7 +2,7 @@ // This file is distributed under the University of Illinois/NCSA Open Source License. // See LICENSE file in top directory for details. // -// Copyright (c) 2016 Jeongnim Kim and QMCPACK developers. +// Copyright (c) 2020 QMCPACK developers. // // File developed by: Jeongnim Kim, jeongnim.kim@gmail.com, University of Illinois at Urbana-Champaign // Jeremy McMinnis, jmcminis@gmail.com, University of Illinois at Urbana-Champaign diff --git a/src/LongRange/EwaldHandler3D.cpp b/src/LongRange/EwaldHandler3D.cpp index 28baf7e8a2..f1e0fe2a0a 100644 --- a/src/LongRange/EwaldHandler3D.cpp +++ b/src/LongRange/EwaldHandler3D.cpp @@ -2,7 +2,7 @@ // This file is distributed under the University of Illinois/NCSA Open Source License. // See LICENSE file in top directory for details. // -// Copyright (c) 2016 Jeongnim Kim and QMCPACK developers. +// Copyright (c) 2020 QMCPACK developers. // // File developed by: Raymond Clay III, j.k.rofling@gmail.com, Lawrence Livermore National Laboratory // @@ -61,8 +61,8 @@ void EwaldHandler3D::fillFk(KContainer& KList) Fk_symm.resize(MaxKshell); kMag.resize(MaxKshell); - mRealType kgauss = 1.0 / (4 * Sigma * Sigma); - mRealType knorm = 4 * M_PI / Volume; + mRealType kgauss = 1.0 / (4 * Sigma * Sigma); + mRealType knorm = 4 * M_PI / Volume; for (int ks = 0, ki = 0; ks < Fk_symm.size(); ks++) { mRealType t2e = KList.ksq[ki] * kgauss; diff --git a/src/LongRange/EwaldHandler3D.h b/src/LongRange/EwaldHandler3D.h index 25fc43e8e1..54661bf478 100644 --- a/src/LongRange/EwaldHandler3D.h +++ b/src/LongRange/EwaldHandler3D.h @@ -2,7 +2,7 @@ // This file is distributed under the University of Illinois/NCSA Open Source License. // See LICENSE file in top directory for details. // -// Copyright (c) 2016 Jeongnim Kim and QMCPACK developers. +// Copyright (c) 2020 QMCPACK developers. // // File developed by: Raymond Clay III, j.k.rofling@gmail.com, Lawrence Livermore National Laboratory // diff --git a/src/LongRange/LRHandlerBase.h b/src/LongRange/LRHandlerBase.h index ae3e361c07..922cf94269 100644 --- a/src/LongRange/LRHandlerBase.h +++ b/src/LongRange/LRHandlerBase.h @@ -2,7 +2,7 @@ // This file is distributed under the University of Illinois/NCSA Open Source License. // See LICENSE file in top directory for details. // -// Copyright (c) 2016 Jeongnim Kim and QMCPACK developers. +// Copyright (c) 2020 QMCPACK developers. // // File developed by: Jeongnim Kim, jeongnim.kim@gmail.com, University of Illinois at Urbana-Champaign // Jeremy McMinnis, jmcminis@gmail.com, University of Illinois at Urbana-Champaign diff --git a/src/LongRange/LRHandlerSRCoulomb.h b/src/LongRange/LRHandlerSRCoulomb.h index 37c366b8d7..0ff6a20cdb 100644 --- a/src/LongRange/LRHandlerSRCoulomb.h +++ b/src/LongRange/LRHandlerSRCoulomb.h @@ -2,7 +2,7 @@ // This file is distributed under the University of Illinois/NCSA Open Source License. // See LICENSE file in top directory for details. // -// Copyright (c) 2016 Jeongnim Kim and QMCPACK developers. +// Copyright (c) 2020 QMCPACK developers. // // File developed by: Raymond Clay III, j.k.rofling@gmail.com, Lawrence Livermore National Laboratory // Mark A. Berrill, berrillma@ornl.gov, Oak Ridge National Laboratory @@ -284,7 +284,7 @@ class LRHandlerSRCoulomb : public LRHandlerBase LRBreakup breakuphandler(Basis); //Find size of basis from cutoffs mRealType kc = (LR_kc < 0) ? ref.LR_kc : LR_kc; - LR_kc = kc; // set internal kc + LR_kc = kc; // set internal kc //mRealType kc(ref.LR_kc); //User cutoff parameter... //kcut is the cutoff for switching to approximate k-point degeneracies for //better performance in making the breakup. A good bet is 30*K-spacing so that diff --git a/src/LongRange/LRHandlerTemp.h b/src/LongRange/LRHandlerTemp.h index 43b0e9242f..a4bf23314e 100644 --- a/src/LongRange/LRHandlerTemp.h +++ b/src/LongRange/LRHandlerTemp.h @@ -2,7 +2,7 @@ // This file is distributed under the University of Illinois/NCSA Open Source License. // See LICENSE file in top directory for details. // -// Copyright (c) 2016 Jeongnim Kim and QMCPACK developers. +// Copyright (c) 2020 QMCPACK developers. // // File developed by: Ken Esler, kpesler@gmail.com, University of Illinois at Urbana-Champaign // Bryan Clark, bclark@Princeton.edu, Princeton University @@ -102,7 +102,8 @@ class LRHandlerTemp : public LRHandlerBase inline mRealType evaluate(mRealType r, mRealType rinv) { mRealType v = 0.0; - if (r>=LR_rc) return v; + if (r >= LR_rc) + return v; v = myFunc(r, rinv); for (int n = 0; n < coefs.size(); n++) v -= coefs[n] * Basis.h(n, r); @@ -118,7 +119,8 @@ class LRHandlerTemp : public LRHandlerBase { APP_ABORT("LRHandlerTemp::srDF not implemented (missing gcoefs)"); mRealType df = 0.0; - if (r>=LR_rc) return df; + if (r >= LR_rc) + return df; df = myFunc.df(r); //RealType df = myFunc.df(r, rinv); for (int n = 0; n < coefs.size(); n++) @@ -134,7 +136,8 @@ class LRHandlerTemp : public LRHandlerBase inline mRealType evaluateLR(mRealType r) { mRealType v = 0.0; - if (r>=LR_rc) return myFunc(r, 1./r); + if (r >= LR_rc) + return myFunc(r, 1. / r); for (int n = 0; n < coefs.size(); n++) v += coefs[n] * Basis.h(n, r); return v; @@ -210,7 +213,7 @@ class LRHandlerTemp : public LRHandlerBase LRBreakup breakuphandler(Basis); //Find size of basis from cutoffs mRealType kc = (LR_kc < 0) ? ref.LR_kc : LR_kc; - LR_kc = kc; // set internal kc + LR_kc = kc; // set internal kc //RealType kc(ref.LR_kc); //User cutoff parameter... //kcut is the cutoff for switching to approximate k-point degeneracies for //better performance in making the breakup. A good bet is 30*K-spacing so that diff --git a/src/LongRange/LRRPABFeeHandlerTemp.h b/src/LongRange/LRRPABFeeHandlerTemp.h index 51381b21ab..b7410c7e39 100644 --- a/src/LongRange/LRRPABFeeHandlerTemp.h +++ b/src/LongRange/LRRPABFeeHandlerTemp.h @@ -2,7 +2,7 @@ // This file is distributed under the University of Illinois/NCSA Open Source License. // See LICENSE file in top directory for details. // -// Copyright (c) 2016 Jeongnim Kim and QMCPACK developers. +// Copyright (c) 2020 QMCPACK developers. // // File developed by: Miguel Morales, moralessilva2@llnl.gov, Lawrence Livermore National Laboratory // Jeremy McMinnis, jmcminis@gmail.com, University of Illinois at Urbana-Champaign diff --git a/src/LongRange/LRRPAHandlerTemp.h b/src/LongRange/LRRPAHandlerTemp.h index f29daaf5ed..36950af147 100644 --- a/src/LongRange/LRRPAHandlerTemp.h +++ b/src/LongRange/LRRPAHandlerTemp.h @@ -2,7 +2,7 @@ // This file is distributed under the University of Illinois/NCSA Open Source License. // See LICENSE file in top directory for details. // -// Copyright (c) 2016 Jeongnim Kim and QMCPACK developers. +// Copyright (c) 2020 QMCPACK developers. // // File developed by: Jeongnim Kim, jeongnim.kim@gmail.com, University of Illinois at Urbana-Champaign // Jeremy McMinnis, jmcminis@gmail.com, University of Illinois at Urbana-Champaign @@ -157,7 +157,7 @@ struct LRRPAHandlerTemp : public LRHandlerBase } // use what is put in fillFk. Multiplies evalFk by -1 - inline mRealType evaluate_vlr_k(mRealType k) override { return -1.0 * evalFk(k); } + inline mRealType evaluate_vlr_k(mRealType k) override { return -1.0 * evalFk(k); } private: inline mRealType evalFk(mRealType k) @@ -260,7 +260,6 @@ struct LRRPAHandlerTemp : public LRHandlerBase // Fk[ki] = evalFk(k); //Call derived fn. //} } - }; } // namespace qmcplusplus #endif diff --git a/src/QMCTools/QMCFiniteSize/QMCFiniteSize.cpp b/src/QMCTools/QMCFiniteSize/QMCFiniteSize.cpp index fc4faa648a..c2b0f810d8 100644 --- a/src/QMCTools/QMCFiniteSize/QMCFiniteSize.cpp +++ b/src/QMCTools/QMCFiniteSize/QMCFiniteSize.cpp @@ -480,9 +480,9 @@ QMCFiniteSize::RealType QMCFiniteSize::calcPotentialDiscrete(vector sk QMCFiniteSize::RealType QMCFiniteSize::calcPotentialInt(vector sk) { UBspline_3d_d* spline = getSkSpline(sk); - - RealType kmax = AA->get_kc(); - IndexType ngrid = 2*Klist.kshell.size() - 1; //make a lager kmesh + + RealType kmax = AA->get_kc(); + IndexType ngrid = 2 * Klist.kshell.size() - 1; //make a lager kmesh vector nonunigrid1d, k2vksk; RealType dk = kmax / ngrid; @@ -491,10 +491,10 @@ QMCFiniteSize::RealType QMCFiniteSize::calcPotentialInt(vector sk) k2vksk.push_back(0.0); for (int i = 1; i < ngrid; i++) { - RealType kval = i*dk; + RealType kval = i * dk; nonunigrid1d.push_back(kval); - RealType skavg = sphericalAvgSk(spline,kval); - RealType k2vk = kval*kval*AA->evaluate_vlr_k(kval); //evaluation for arbitrary kshell for any LRHandler + RealType skavg = sphericalAvgSk(spline, kval); + RealType k2vk = kval * kval * AA->evaluate_vlr_k(kval); //evaluation for arbitrary kshell for any LRHandler k2vksk.push_back(0.5 * k2vk * skavg); } @@ -609,7 +609,6 @@ void QMCFiniteSize::summary() bool QMCFiniteSize::execute() { - initialize(); //Print Spherical Avg from data SK_raw = skparser->get_sk_raw(); diff --git a/src/QMCTools/qmcfinitesize.cpp b/src/QMCTools/qmcfinitesize.cpp index 4cc9d2cbdc..821f90fb15 100644 --- a/src/QMCTools/qmcfinitesize.cpp +++ b/src/QMCTools/qmcfinitesize.cpp @@ -32,8 +32,8 @@ //for a given simulation cell from post-processed QMC Data. For //the potential, this is done by splining the structure factor //and performing the integral given in Holzmann et al., PRB 035126 (2016) -//Assuming you have provided a long-ranged jastrow in the input xml, this will also -//calculate the kinetic energy correction from Holzmann et al. +//Assuming you have provided a long-ranged jastrow in the input xml, this will also +//calculate the kinetic energy correction from Holzmann et al. // //Input: Cell geometry. Ion positions, cell geometries, etc, are taken from main.xml file. // Code recognizes ESHDF5 declarations in main.xml. @@ -44,33 +44,33 @@ using namespace qmcplusplus; typedef QMCTraits::RealType RealType; -typedef QMCTraits::PosType PosType; +typedef QMCTraits::PosType PosType; typedef SkParserBase::Grid_t Grid_t; -int main(int argc, char **argv) +int main(int argc, char** argv) { - OHMMS::Controller->initialize(argc,argv); - Random.init(0,1,-1); + OHMMS::Controller->initialize(argc, argv); + Random.init(0, 1, -1); std::cout.setf(std::ios::scientific, std::ios::floatfield); - std::cout.setf(std::ios::right,std::ios::adjustfield); + std::cout.setf(std::ios::right, std::ios::adjustfield); std::cout.precision(12); SkParserBase* skparser(NULL); - int iargc=2; + int iargc = 2; - while(iargc+1parse(anxt); } - else if(a=="--scalardat") + else if (a == "--scalardat") { - skparser=new SkParserScalarDat(); + skparser = new SkParserScalarDat(); skparser->parse(anxt); } else if (a == "--help") @@ -84,10 +84,10 @@ int main(int argc, char **argv) iargc++; } - if( skparser==NULL ) - { - APP_ABORT("qmcfinitesize: skparser failed to initialize"); - } + if (skparser == NULL) + { + APP_ABORT("qmcfinitesize: skparser failed to initialize"); + } QMCFiniteSize qmcfs(skparser); qmcfs.parse(std::string(argv[1])); diff --git a/src/QMCTools/tests/test_qmcfstool.cpp b/src/QMCTools/tests/test_qmcfstool.cpp index 3585a6ab53..e6748647b1 100644 --- a/src/QMCTools/tests/test_qmcfstool.cpp +++ b/src/QMCTools/tests/test_qmcfstool.cpp @@ -24,13 +24,12 @@ namespace qmcplusplus { - TEST_CASE("FS parse Sk file", "[tools]") { typedef QMCTraits::RealType RealType; typedef QMCTraits::PosType PosType; SkParserBase* skparser = new SkParserASCII(); - std::string filename = "simple_Sk.dat"; + std::string filename = "simple_Sk.dat"; skparser->parse(filename); std::vector sk = skparser->get_sk_raw(); std::vector skerr = skparser->get_skerr_raw(); @@ -39,15 +38,15 @@ TEST_CASE("FS parse Sk file", "[tools]") REQUIRE(grid[0][0] == Approx(0.0)); REQUIRE(grid[0][1] == Approx(0.0)); REQUIRE(grid[0][2] == Approx(-6.283185307179586)); - REQUIRE(sk[0] == Approx(0.07225651367144714)); - REQUIRE(skerr[0] == Approx(0.01)); + REQUIRE(sk[0] == Approx(0.07225651367144714)); + REQUIRE(skerr[0] == Approx(0.01)); int last = sk.size() - 1; - REQUIRE(grid[last][0] == Approx( -18.84955592153876)); - REQUIRE(grid[last][1] == Approx( 18.84955592153876)); - REQUIRE(grid[last][2] == Approx( 75.39822368615503)); - REQUIRE(sk[last] == Approx( 0.9999947116274186)); - REQUIRE(skerr[last] == Approx( 0.01)); + REQUIRE(grid[last][0] == Approx(-18.84955592153876)); + REQUIRE(grid[last][1] == Approx(18.84955592153876)); + REQUIRE(grid[last][2] == Approx(75.39822368615503)); + REQUIRE(sk[last] == Approx(0.9999947116274186)); + REQUIRE(skerr[last] == Approx(0.01)); delete skparser; } @@ -58,7 +57,7 @@ TEST_CASE("FS evaluate", "[tools]") typedef QMCTraits::PosType PosType; SkParserBase* skparser = new SkParserASCII(); - std::string filename = "simple_Sk.dat"; + std::string filename = "simple_Sk.dat"; skparser->parse(filename); QMCFiniteSize qfs(skparser); @@ -68,15 +67,13 @@ TEST_CASE("FS evaluate", "[tools]") /// reference numbers and simple_Sk.dat created by fs_ref.py std::vector skr = skparser->get_sk_raw(); - RealType vsum = qfs.calcPotentialDiscrete(skr); - cout << vsum << endl; + RealType vsum = qfs.calcPotentialDiscrete(skr); REQUIRE(vsum == Approx(1.0547517220577185)); std::vector sk, skerr; - skparser->get_sk(sk,skerr); + skparser->get_sk(sk, skerr); RealType vint = qfs.calcPotentialInt(sk); - REQUIRE(vint == Approx(1.066688342657357).epsilon(0.001)); - + REQUIRE(vint == Approx(1.066688342657357).epsilon(0.001)); } } // namespace qmcplusplus From dcada087ad0ddb72d153c5432e1c0065451eed46 Mon Sep 17 00:00:00 2001 From: camelto2 Date: Mon, 30 Mar 2020 10:53:49 -0600 Subject: [PATCH 21/24] fix constructor initialization order and no return type --- src/QMCTools/QMCFiniteSize/QMCFiniteSize.h | 19 +++++-------------- src/QMCTools/QMCFiniteSize/SkParserASCII.cpp | 2 +- src/QMCTools/QMCFiniteSize/SkParserASCII.h | 2 +- src/QMCTools/QMCFiniteSize/SkParserBase.h | 2 +- .../QMCFiniteSize/SkParserScalarDat.cpp | 2 +- .../QMCFiniteSize/SkParserScalarDat.h | 2 +- 6 files changed, 10 insertions(+), 19 deletions(-) diff --git a/src/QMCTools/QMCFiniteSize/QMCFiniteSize.h b/src/QMCTools/QMCFiniteSize/QMCFiniteSize.h index 5ad4012e81..94691aade1 100644 --- a/src/QMCTools/QMCFiniteSize/QMCFiniteSize.h +++ b/src/QMCTools/QMCFiniteSize/QMCFiniteSize.h @@ -46,42 +46,33 @@ class QMCFiniteSize : public QMCAppBase, QMCTraits RealType calcPotentialInt(vector sk); private: + SkParserBase* skparser; + ParticleSetPool ptclPool; + RealType myRcut; + RealType myConst; + ParticleSet* P; RealType h; //this is for finite differencing. LRHandlerType* AA; GridType* myGrid; RadFunctorType* rVs; - - ParticleSet* P; - - SkParserBase* skparser; bool processPWH(xmlNodePtr cur); bool wfnPut(xmlNodePtr cur); void initBreakup(); - - ParticleSetPool ptclPool; - - RealType myConst; - RealType myRcut; - Grid_t gridx; Grid_t gridy; Grid_t gridz; - void printSkRawSphAvg(const vector& sk); void printSkSplineSphAvg(UBspline_3d_d* spline); KContainer Klist; vector> kpts; - vector SK_raw; vector SKerr_raw; vector SK; vector SKerr; - IndexType mtheta; IndexType mphi; IndexType NumSamples; vector sphericalgrid; - RealType Ne, Vol, rs, rho; RealType tlo, tloerr, vlo, vloerr, Vfs, Vfserr; }; diff --git a/src/QMCTools/QMCFiniteSize/SkParserASCII.cpp b/src/QMCTools/QMCFiniteSize/SkParserASCII.cpp index 579fe292be..cb704bc13e 100644 --- a/src/QMCTools/QMCFiniteSize/SkParserASCII.cpp +++ b/src/QMCTools/QMCFiniteSize/SkParserASCII.cpp @@ -66,7 +66,7 @@ vector SkParserASCII::get_skerr_from_data(vector>& fi return skerr; } -bool SkParserASCII::parse(const string& fname) +void SkParserASCII::parse(const string& fname) { vector> rawdata(0); rawdata = read_sk_file(fname); diff --git a/src/QMCTools/QMCFiniteSize/SkParserASCII.h b/src/QMCTools/QMCFiniteSize/SkParserASCII.h index 0876000efd..2c90729e39 100644 --- a/src/QMCTools/QMCFiniteSize/SkParserASCII.h +++ b/src/QMCTools/QMCFiniteSize/SkParserASCII.h @@ -28,7 +28,7 @@ class SkParserASCII : public SkParserBase SKERR }; - bool parse(const string& fname); + void parse(const string& fname); private: vector> read_sk_file(const string& fname); diff --git a/src/QMCTools/QMCFiniteSize/SkParserBase.h b/src/QMCTools/QMCFiniteSize/SkParserBase.h index 31e8c3777b..c6eb84b979 100644 --- a/src/QMCTools/QMCFiniteSize/SkParserBase.h +++ b/src/QMCTools/QMCFiniteSize/SkParserBase.h @@ -20,7 +20,7 @@ class SkParserBase : public QMCTraits SkParserBase(); ~SkParserBase(){}; - virtual bool parse(const string& fname) = 0; + virtual void parse(const string& fname) = 0; void get_grid(Grid_t& xgrid, Grid_t& ygrid, Grid_t& zgrid); void get_sk(vector& sk, vector& skerr); diff --git a/src/QMCTools/QMCFiniteSize/SkParserScalarDat.cpp b/src/QMCTools/QMCFiniteSize/SkParserScalarDat.cpp index e0012200e6..586072f2f9 100644 --- a/src/QMCTools/QMCFiniteSize/SkParserScalarDat.cpp +++ b/src/QMCTools/QMCFiniteSize/SkParserScalarDat.cpp @@ -103,7 +103,7 @@ void SkParserScalarDat::read_sk_file(const string& fname) } -bool SkParserScalarDat::parse(const string& fname) +void SkParserScalarDat::parse(const string& fname) { // vector > rawdata(0); read_sk_file(fname); diff --git a/src/QMCTools/QMCFiniteSize/SkParserScalarDat.h b/src/QMCTools/QMCFiniteSize/SkParserScalarDat.h index e0c382faa8..bd1a63f37b 100644 --- a/src/QMCTools/QMCFiniteSize/SkParserScalarDat.h +++ b/src/QMCTools/QMCFiniteSize/SkParserScalarDat.h @@ -28,7 +28,7 @@ class SkParserScalarDat : public SkParserBase SKERR }; - bool parse(const string& fname); + void parse(const string& fname); private: void read_sk_file(const string& fname); From 5d9e63473a9c5e89be8c8a54822184294e151bf7 Mon Sep 17 00:00:00 2001 From: Peter Doak Date: Mon, 30 Mar 2020 14:31:13 -0400 Subject: [PATCH 22/24] to trigger the CI --- src/.clang-tidy | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/.clang-tidy b/src/.clang-tidy index 5fb94494aa..56e9428918 100644 --- a/src/.clang-tidy +++ b/src/.clang-tidy @@ -6,4 +6,4 @@ CheckOptions: [ { key: readability-identifier-naming.NamespaceCase, value: lower { key: readability-identifier-naming.ClassCase, value: CamelCase }, { key: readability-identifier-naming.VariableCase, value: lower_case }, { key: readability-identifier-naming.ClassMethodCase, value: camelBack }, - { key: readability-identifier-naming.PrivateMemberPostfix, value: _ }] + { key: readability-identifier-naming.PrivateMemberPostfix, value: _ }] \ No newline at end of file From 8f7dba4ceb4de83c0c86f32b0140f1478b99279f Mon Sep 17 00:00:00 2001 From: camelto2 Date: Mon, 30 Mar 2020 12:46:44 -0600 Subject: [PATCH 23/24] fix compiler warnings for return types and QMCFiniteSize initializatino --- src/QMCTools/QMCFiniteSize/QMCFiniteSize.cpp | 9 ++++++--- src/QMCTools/QMCFiniteSize/QMCFiniteSize.h | 6 +++--- 2 files changed, 9 insertions(+), 6 deletions(-) diff --git a/src/QMCTools/QMCFiniteSize/QMCFiniteSize.cpp b/src/QMCTools/QMCFiniteSize/QMCFiniteSize.cpp index c2b0f810d8..053c926fe2 100644 --- a/src/QMCTools/QMCFiniteSize/QMCFiniteSize.cpp +++ b/src/QMCTools/QMCFiniteSize/QMCFiniteSize.cpp @@ -13,7 +13,7 @@ namespace qmcplusplus { -QMCFiniteSize::QMCFiniteSize() : skparser(NULL), ptclPool(NULL), myRcut(0.0), myConst(0.0), P(NULL), h(0.0) +QMCFiniteSize::QMCFiniteSize() : skparser(NULL), ptclPool(NULL), myRcut(0.0), myConst(0.0), P(NULL), h(0.0), sphericalgrid(0), myGrid(NULL) { IndexType mtheta = 80; IndexType mphi = 80; @@ -23,7 +23,7 @@ QMCFiniteSize::QMCFiniteSize() : skparser(NULL), ptclPool(NULL), myRcut(0.0), my } QMCFiniteSize::QMCFiniteSize(SkParserBase* skparser_i) - : skparser(skparser_i), ptclPool(NULL), myRcut(0.0), myConst(0.0), P(NULL), h(0.0), sphericalgrid(0) + : skparser(skparser_i), ptclPool(NULL), myRcut(0.0), myConst(0.0), P(NULL), h(0.0), sphericalgrid(0), myGrid(NULL) { mtheta = 80; mphi = 80; @@ -99,10 +99,11 @@ bool QMCFiniteSize::validateXML() app_log() << " Summary of QMC systems \n"; app_log() << "=========================================================\n"; ptclPool.get(app_log()); + return true; } -bool QMCFiniteSize::wfnPut(xmlNodePtr cur) +void QMCFiniteSize::wfnPut(xmlNodePtr cur) { std::string id("psi0"), target("e"), role("extra"); OhmmsAttributeSet pAttrib; @@ -640,6 +641,8 @@ bool QMCFiniteSize::execute() calcPotentialCorrection(); summary(); + + return true; } } // namespace qmcplusplus diff --git a/src/QMCTools/QMCFiniteSize/QMCFiniteSize.h b/src/QMCTools/QMCFiniteSize/QMCFiniteSize.h index 94691aade1..2824a36e88 100644 --- a/src/QMCTools/QMCFiniteSize/QMCFiniteSize.h +++ b/src/QMCTools/QMCFiniteSize/QMCFiniteSize.h @@ -52,11 +52,12 @@ class QMCFiniteSize : public QMCAppBase, QMCTraits RealType myConst; ParticleSet* P; RealType h; //this is for finite differencing. - LRHandlerType* AA; + vector sphericalgrid; GridType* myGrid; + LRHandlerType* AA; RadFunctorType* rVs; bool processPWH(xmlNodePtr cur); - bool wfnPut(xmlNodePtr cur); + void wfnPut(xmlNodePtr cur); void initBreakup(); Grid_t gridx; Grid_t gridy; @@ -72,7 +73,6 @@ class QMCFiniteSize : public QMCAppBase, QMCTraits IndexType mtheta; IndexType mphi; IndexType NumSamples; - vector sphericalgrid; RealType Ne, Vol, rs, rho; RealType tlo, tloerr, vlo, vloerr, Vfs, Vfserr; }; From 2113d4c62ed87af4be7201d778015b30f001c57c Mon Sep 17 00:00:00 2001 From: Peter Doak Date: Mon, 30 Mar 2020 15:00:49 -0400 Subject: [PATCH 24/24] to trigger CI --- src/.clang-tidy | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/src/.clang-tidy b/src/.clang-tidy index 56e9428918..11a290781e 100644 --- a/src/.clang-tidy +++ b/src/.clang-tidy @@ -6,4 +6,5 @@ CheckOptions: [ { key: readability-identifier-naming.NamespaceCase, value: lower { key: readability-identifier-naming.ClassCase, value: CamelCase }, { key: readability-identifier-naming.VariableCase, value: lower_case }, { key: readability-identifier-naming.ClassMethodCase, value: camelBack }, - { key: readability-identifier-naming.PrivateMemberPostfix, value: _ }] \ No newline at end of file + { key: readability-identifier-naming.PrivateMemberPostfix, value: _ }] + \ No newline at end of file