diff --git a/src/.clang-tidy b/src/.clang-tidy index 5fb94494aa..11a290781e 100644 --- a/src/.clang-tidy +++ b/src/.clang-tidy @@ -7,3 +7,4 @@ CheckOptions: [ { key: readability-identifier-naming.NamespaceCase, value: lower { 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 diff --git a/src/CMakeLists.txt b/src/CMakeLists.txt index 70480f160b..5b5d1bbec6 100644 --- a/src/CMakeLists.txt +++ b/src/CMakeLists.txt @@ -320,6 +320,7 @@ else() #{{{ SUBDIRS(OpenMP/tests) SUBDIRS(Optimize/tests) SUBDIRS(MinimalContainers/tests) + SUBDIRS(QMCTools/tests) endif() #} endif() #}}} diff --git a/src/LongRange/EwaldHandler.cpp b/src/LongRange/EwaldHandler.cpp index 727acf8b85..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; @@ -100,27 +100,51 @@ 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(); } -EwaldHandler::mRealType EwaldHandler::evaluate_slab(mRealType z, - const std::vector& kshell, - const pComplexType* restrict eikr_i, - const pComplexType* restrict eikr_j) +EwaldHandler::mRealType EwaldHandler::evaluate_vlr_k(mRealType k) { - 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 uk = 0.0; + if (SuperCellEnum == SUPERCELL_SLAB) { - 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 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, + 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++) + { + 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 141cb26f2a..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 @@ -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..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; @@ -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..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 // @@ -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 312cde9c2a..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 @@ -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") {} @@ -89,6 +91,19 @@ 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 < MaxKshell; ks++) + { + mRealType u = 0; + for (; ki < kshell[ks + 1]; ki++) + u += (*sk++); + vk += Fk_symm[ks] * u; + } + return vk; + } + inline mRealType evaluate(const std::vector& kshell, const pRealType* restrict rk1_r, const pRealType* restrict rk1_i, @@ -303,19 +318,20 @@ struct DummyLRHandler : public LRHandlerBase Fk.resize(KList.kpts_cart.size()); for (ksh = 0, ik = 0; ksh < MaxKshell; ksh++, ik++) { - mRealType v = norm * myFunc(kk[KList.kshell[ksh]]); //rpa=u0/kk[ik]; + mRealType v = norm * myFunc(kk[KList.kshell[ksh]]); //rpa=u0/kk[ik]; Fk_symm[ksh] = v; for (; ik < KList.kshell[ksh + 1]; ik++) Fk[ik] = v; } } + 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; } void Breakup(ParticleSet& ref, mRealType rs_in) {} - void resetTargetParticleSet(ParticleSet& ref) {} - virtual LRHandlerBase* makeClone(ParticleSet& ref){return new DummyLRHandler(LR_kc);} + void resetTargetParticleSet(ParticleSet& ref) {} + virtual LRHandlerBase* makeClone(ParticleSet& ref) { return new DummyLRHandler(LR_kc); } }; } // namespace qmcplusplus diff --git a/src/LongRange/LRHandlerSRCoulomb.h b/src/LongRange/LRHandlerSRCoulomb.h index 5f51543593..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 @@ -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 @@ -282,7 +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 6c7c532342..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++) @@ -126,13 +128,16 @@ 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 */ 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; @@ -208,7 +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 e8927fbbcb..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 @@ -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..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 @@ -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) { diff --git a/src/QMCTools/CMakeLists.txt b/src/QMCTools/CMakeLists.txt index 0d6755ed0f..146c26a348 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 @@ -69,6 +68,23 @@ 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 + QMCFiniteSize/FSUtilities.cpp +) + +ADD_LIBRARY(fstool ${FSSRCS}) +TARGET_LINK_LIBRARIES(fstool PUBLIC qmc qmcbase qmcwfs) + +ADD_EXECUTABLE(qmcfinitesize qmcfinitesize.cpp) +TARGET_LINK_LIBRARIES(qmcfinitesize PRIVATE fstool) + +INSTALL(TARGETS qmcfinitesize + RUNTIME DESTINATION bin) + #ppconvert if( BUILD_PPCONVERT ) SUBDIRS(ppconvert) diff --git a/src/QMCTools/QMCFiniteSize/FSUtilities.cpp b/src/QMCTools/QMCFiniteSize/FSUtilities.cpp new file mode 100644 index 0000000000..ea7dda6589 --- /dev/null +++ b/src/QMCTools/QMCFiniteSize/FSUtilities.cpp @@ -0,0 +1,48 @@ +#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/FSUtilities.h b/src/QMCTools/QMCFiniteSize/FSUtilities.h new file mode 100644 index 0000000000..de0fd4a0f3 --- /dev/null +++ b/src/QMCTools/QMCFiniteSize/FSUtilities.h @@ -0,0 +1,23 @@ +#ifndef FS_UTILITIES_H +#define FS_UTILITIES_H + +#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 + +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 new file mode 100644 index 0000000000..053c926fe2 --- /dev/null +++ b/src/QMCTools/QMCFiniteSize/QMCFiniteSize.cpp @@ -0,0 +1,648 @@ +#include "QMCTools/QMCFiniteSize/QMCFiniteSize.h" +#include "OhmmsData/AttributeSet.h" +#include "QMCWaveFunctions/WaveFunctionComponentBuilder.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" +#include "QMCTools/QMCFiniteSize/FSUtilities.h" +#include "Utilities/RandomGenerator.h" + +namespace qmcplusplus +{ +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; + app_log() << "Building spherical grid. n_theta x n_phi = " << mtheta << " x " << mphi << endl; + build_spherical_grid(mtheta, mphi); + h = 0.1; +} + +QMCFiniteSize::QMCFiniteSize(SkParserBase* skparser_i) + : skparser(skparser_i), ptclPool(NULL), myRcut(0.0), myConst(0.0), P(NULL), h(0.0), sphericalgrid(0), myGrid(NULL) +{ + mtheta = 80; + mphi = 80; + h = 0.1; + NumSamples = 1000; + 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(); + 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()); + return true; +} + + +void 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 == WaveFunctionComponentBuilder::detset_tag || cname == "sposet_builder") + { + qp = ptclPool.createESParticleSet(tcur, target, qp); + } + tcur = tcur->next; + } + } +} + +bool QMCFiniteSize::processPWH(xmlNodePtr cur) +{ + //return true and will be ignored + if (cur == NULL) + return true; + bool inputnode = true; + //save the root to grep @tilematrix + xmlNodePtr cur_root = cur; + cur = cur->children; + 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(vector sk, RealType limit) +{ + //get the einspline grids. + 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 + //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; + + //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()); + + 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; + + 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); +} + +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()); + + BCtype_d xBC; + 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()); +} + +//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 + } + + 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; i < N / 2; i++) + { + xi = a + (2 * i - 2) * eps; + eval_NUBspline_1d_d(spline, xi, &tmp); + sum += RealType(tmp); + + xi = a + (2 * i - 1) * eps; + eval_NUBspline_1d_d(spline, xi, &tmp); + sum += 4 * tmp; + + xi = a + (2 * i) * eps; + eval_NUBspline_1d_d(spline, xi, &tmp); + sum += tmp; + } + + 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()); + + // Average within each shell + for (int ks = 0; ks < Klist.kshell.size() - 1; ks++) + { + RealType u = 0; + RealType n = 0; + for (int ki = Klist.kshell[ks]; ki < Klist.kshell[ks + 1]; ki++) + { + u += sk[ki]; + n++; + } + if (n != 0) + { + vsk_1d[ks] = u / n; + } + else + { + vsk_1d[ks] = 0; + } + } + + app_log() << fixed; + app_log() << "\nSpherically averaged raw S(k):\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"; + } + + 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"; + } +} + +void QMCFiniteSize::printSkSplineSphAvg(UBspline_3d_d* spline) +{ + vector Amat; + getSkInfo(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 = " << Amat[0] << endl; + app_log() << " a_yy = " << Amat[1] << endl; + app_log() << " a_zz = " << Amat[2] << endl; + app_log() << " a_xy = " << Amat[3] << endl; + app_log() << " a_xz = " << Amat[4] << endl; + app_log() << " a_yz = " << Amat[5] << endl; + app_log() << "------------------------\n"; + + RealType b = (Amat[0] + Amat[1] + Amat[2]) / 3.0; + + app_log() << "Spherically averaged S(k) near k=0\n"; + app_log() << "S(k)=b*k^2 b = " << b << endl; + app_log() << "------------------------\n"; + app_log() << endl; + + 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 < nk; k++) + { + RealType kval = kdel * k; + 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 = 2 * Klist.kshell.size() - 1; //make a lager kmesh + + vector nonunigrid1d, k2vksk; + RealType dk = kmax / ngrid; + + nonunigrid1d.push_back(0.0); + k2vksk.push_back(0.0); + for (int i = 1; i < ngrid; i++) + { + 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, 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; +} + +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++) + { + vector newSK_raw(SK_raw.size()); + for (int j = 0; j < SK_raw.size(); j++) + { + FullPrecRealType 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++) + { + FullPrecRealType chi; + rng.generate_normal(&chi, 1); + newSK[j] = SK[j] + SKerr[j] * chi; + } + vints[i] = calcPotentialInt(newSK); + } + + RealType vint, vinterr; + getStats(vints, vint, vinterr); + + RealType vsum, vsumerr; + getStats(vsums, vsum, 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++) + { + FullPrecRealType 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(); + //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); //now have SK on full grid + if (skparser->is_normalized() == false) + { + for (IndexType i = 0; i < SK.size(); i++) + { + SK[i] /= RealType(Ne); + SKerr[i] /= RealType(Ne); + } + } + UBspline_3d_d* sk3d_spline = getSkSpline(SK); + printSkSplineSphAvg(sk3d_spline); + + calcLeadingOrderCorrections(); + calcPotentialCorrection(); + + summary(); + + return true; +} + +} // namespace qmcplusplus diff --git a/src/QMCTools/QMCFiniteSize/QMCFiniteSize.h b/src/QMCTools/QMCFiniteSize/QMCFiniteSize.h new file mode 100644 index 0000000000..2824a36e88 --- /dev/null +++ b/src/QMCTools/QMCFiniteSize/QMCFiniteSize.h @@ -0,0 +1,81 @@ +#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 +{ +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(){}; + + + 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(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); + 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: + SkParserBase* skparser; + ParticleSetPool ptclPool; + RealType myRcut; + RealType myConst; + ParticleSet* P; + RealType h; //this is for finite differencing. + vector sphericalgrid; + GridType* myGrid; + LRHandlerType* AA; + RadFunctorType* rVs; + bool processPWH(xmlNodePtr cur); + void wfnPut(xmlNodePtr cur); + void initBreakup(); + 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; + RealType Ne, Vol, rs, rho; + RealType tlo, tloerr, vlo, vloerr, Vfs, Vfserr; +}; +} // namespace qmcplusplus + +#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..cb704bc13e --- /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 < filedata.size(); i++) + { + kgrid[i][0] = filedata[i][KX]; + kgrid[i][1] = filedata[i][KY]; + kgrid[i][2] = filedata[i][KZ]; + } + + return kgrid; +} + +vector SkParserASCII::get_sk_from_data(vector>& filedata) +{ + vector sk(filedata.size()); + for (int i = 0; i < filedata.size(); i++) + sk[i] = filedata[i][SK]; + + return sk; +} + +vector SkParserASCII::get_skerr_from_data(vector>& filedata) +{ + vector skerr(filedata.size()); + for (int i = 0; i < filedata.size(); i++) + skerr[i] = filedata[i][SKERR]; + + return skerr; +} + +void SkParserASCII::parse(const string& fname) +{ + vector> 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 + }; + + void 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 new file mode 100644 index 0000000000..8ec994cbd9 --- /dev/null +++ b/src/QMCTools/QMCFiniteSize/SkParserBase.cpp @@ -0,0 +1,134 @@ +#include "QMCTools/QMCFiniteSize/SkParserBase.h" +#include "Message/Communicate.h" +#include "QMCTools/QMCFiniteSize/FSUtilities.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) +{ + 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++) + kgridraw[i][j] = RealType(kgridraw1[i][j]); + 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 = 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 < kgridraw.size(); i++) + { + nx = xgrid.getIndex(kgridraw[i][0]); + ny = ygrid.getIndex(kgridraw[i][1]); + nz = zgrid.getIndex(kgridraw[i][2]); + + newindex = nx * Ny * Nz + ny * Nz + nz; + kgrid[newindex] = kgridraw[i]; + sk[newindex] = skraw[i]; + skerr[newindex] = skerr_raw[i]; + } + + isSkComputed = true; +} + +void SkParserBase::get_sk(vector& sk_i, vector& skerr_i) +{ + // cout<<"In get_sk(..)\n"; + if (!isSkComputed) + compute_sk(); + + sk_i = sk; + skerr_i = skerr; +} + +} // namespace qmcplusplus diff --git a/src/QMCTools/QMCFiniteSize/SkParserBase.h b/src/QMCTools/QMCFiniteSize/SkParserBase.h new file mode 100644 index 0000000000..c6eb84b979 --- /dev/null +++ b/src/QMCTools/QMCFiniteSize/SkParserBase.h @@ -0,0 +1,62 @@ +#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 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); + + 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 new file mode 100644 index 0000000000..586072f2f9 --- /dev/null +++ b/src/QMCTools/QMCFiniteSize/SkParserScalarDat.cpp @@ -0,0 +1,122 @@ +#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; i < Nk; i++) + { + RealType r_r(0.0); + RealType r_i(0.0); + //The 3.0 in the following statements is the standard deviation. + // If function value is greater than 3standard deviations above error, + // then we set it. Otherwise default to zero. + if (rho_r_err[i] == 0 || std::abs(rho_r[i]) / rho_r_err[i] > 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); + 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 + }; + + void parse(const string& fname); + +private: + void read_sk_file(const string& fname); +}; + +} // namespace qmcplusplus +#endif diff --git a/src/QMCTools/qmcfinitesize.cpp b/src/QMCTools/qmcfinitesize.cpp new file mode 100644 index 0000000000..821f90fb15 --- /dev/null +++ b/src/QMCTools/qmcfinitesize.cpp @@ -0,0 +1,101 @@ +////////////////////////////////////////////////////////////////////////////////////// +// 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 "OhmmsData/FileUtility.h" +#include "Utilities/RandomGenerator.h" +#include "Particle/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); + 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 + 1 < argc) + { + std::string a(argv[iargc]); + std::string anxt(argv[iargc + 1]); + std::cout << " " << a << " " << anxt << std::endl; + if (a == "--ascii") + { + skparser = new SkParserASCII(); + skparser->parse(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; +} diff --git a/src/QMCTools/tests/CMakeLists.txt b/src/QMCTools/tests/CMakeLists.txt new file mode 100644 index 0000000000..3cddcd419d --- /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}) +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) + +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/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 new file mode 100644 index 0000000000..84e3630269 --- /dev/null +++ b/src/QMCTools/tests/simple_Sk.dat @@ -0,0 +1,8709 @@ +# kx ky kz Sk err +0.0 0.0 -6.283185307179586 0.07225651367144714 0.01 +-6.283185307179586 0.0 0.0 0.07225651367144714 0.01 +6.283185307179586 0.0 0.0 0.07225651367144714 0.01 +0.0 -6.283185307179586 0.0 0.07225651367144714 0.01 +0.0 0.0 6.283185307179586 0.07225651367144714 0.01 +0.0 6.283185307179586 0.0 0.07225651367144714 0.01 +-6.283185307179586 -6.283185307179586 0.0 0.1392920235749422 0.01 +-6.283185307179586 0.0 -6.283185307179586 0.1392920235749422 0.01 +-6.283185307179586 0.0 6.283185307179586 0.1392920235749422 0.01 +-6.283185307179586 6.283185307179586 0.0 0.1392920235749422 0.01 +0.0 -6.283185307179586 6.283185307179586 0.1392920235749422 0.01 +0.0 6.283185307179586 -6.283185307179586 0.1392920235749422 0.01 +0.0 6.283185307179586 6.283185307179586 0.1392920235749422 0.01 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0.00000000 0.00000000 + + + + + diff --git a/src/QMCTools/tests/test_qmcfstool.cpp b/src/QMCTools/tests/test_qmcfstool.cpp new file mode 100644 index 0000000000..e6748647b1 --- /dev/null +++ b/src/QMCTools/tests/test_qmcfstool.cpp @@ -0,0 +1,79 @@ +////////////////////////////////////////////////////////////////////////////////////// +// 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 "QMCTools/QMCFiniteSize/QMCFiniteSize.h" +#include "Particle/ParticleSet.h" +#include "Particle/ParticleSetPool.h" +#include + +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"; + 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] == 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] == 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); + 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