From a1989eef34c75694323ca4751de75ab950bc5f79 Mon Sep 17 00:00:00 2001 From: Yantao Xia Date: Mon, 16 Jan 2023 21:28:38 -0500 Subject: [PATCH 01/10] hard-coded inner cutoff --- .gitignore | 4 + src/CutoffFunction.cpp | 281 +++++++ src/CutoffFunction.h | 250 ++++++ src/Mode.cpp | 1733 ++++++++++++++++++++++++++++++++++++++++ src/libnnp/version.h | 6 +- 5 files changed, 2271 insertions(+), 3 deletions(-) create mode 100644 src/CutoffFunction.cpp create mode 100644 src/CutoffFunction.h create mode 100644 src/Mode.cpp diff --git a/.gitignore b/.gitignore index d305c323f2..132eb96b94 100644 --- a/.gitignore +++ b/.gitignore @@ -1,3 +1,7 @@ *.o compile_commands.json .clangd +include/ +*.a +*.so + diff --git a/src/CutoffFunction.cpp b/src/CutoffFunction.cpp new file mode 100644 index 0000000000..afc5f8f6e1 --- /dev/null +++ b/src/CutoffFunction.cpp @@ -0,0 +1,281 @@ +// n2p2 - A neural network potential package +// Copyright (C) 2018 Andreas Singraber (University of Vienna) +// +// This program is free software: you can redistribute it and/or modify +// it under the terms of the GNU General Public License as published by +// the Free Software Foundation, either version 3 of the License, or +// (at your option) any later version. +// +// This program is distributed in the hope that it will be useful, +// but WITHOUT ANY WARRANTY; without even the implied warranty of +// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the +// GNU General Public License for more details. +// +// You should have received a copy of the GNU General Public License +// along with this program. If not, see . + +#include "CutoffFunction.h" +#include +#include // cos, sin, tanh, exp, pow +#include // std::numeric_limits + +using namespace std; +using namespace nnp; + +double const CutoffFunction::PI = 4.0 * atan(1.0); +double const CutoffFunction::PI_2 = 2.0 * atan(1.0); +double const CutoffFunction::E = exp(1.0); +double const CutoffFunction::TANH_PRE = pow((E + 1 / E) / (E - 1 / E), 3); + +CutoffFunction::CutoffFunction() : cutoffType(CT_HARD ), + rc (0.0 ), + rcinv (0.0 ), + rci (0.0 ), + alpha (0.0 ), + iw (0.0 ), + fPtr (&CutoffFunction:: fHARD), + dfPtr (&CutoffFunction:: dfHARD), + fdfPtr (&CutoffFunction::fdfHARD) +{ +} + +void CutoffFunction::setCutoffType(CutoffType const cutoffType) +{ + this->cutoffType = cutoffType; + + if (cutoffType == CT_HARD) + { + fPtr = &CutoffFunction:: fHARD; + dfPtr = &CutoffFunction:: dfHARD; + fdfPtr = &CutoffFunction::fdfHARD; + } + else if (cutoffType == CT_COS) + { + fPtr = &CutoffFunction:: fCOS; + dfPtr = &CutoffFunction:: dfCOS; + fdfPtr = &CutoffFunction::fdfCOS; + } + else if (cutoffType == CT_TANHU) + { + fPtr = &CutoffFunction:: fTANHU; + dfPtr = &CutoffFunction:: dfTANHU; + fdfPtr = &CutoffFunction::fdfTANHU; + } + else if (cutoffType == CT_TANH) + { + fPtr = &CutoffFunction:: fTANH; + dfPtr = &CutoffFunction:: dfTANH; + fdfPtr = &CutoffFunction::fdfTANH; + } + else if (cutoffType == CT_POLY1 || + cutoffType == CT_POLY2 || + cutoffType == CT_POLY3 || + cutoffType == CT_POLY4 || + cutoffType == CT_EXP) + { + using CFT = CoreFunction::Type; + if (cutoffType == CT_POLY1) core.setType(CFT::POLY1); + else if (cutoffType == CT_POLY2) core.setType(CFT::POLY2); + else if (cutoffType == CT_POLY3) core.setType(CFT::POLY3); + else if (cutoffType == CT_POLY4) core.setType(CFT::POLY4); + else if (cutoffType == CT_EXP) core.setType(CFT::EXP); + + fPtr = &CutoffFunction:: fCORE; + dfPtr = &CutoffFunction:: dfCORE; + fdfPtr = &CutoffFunction::fdfCORE; + } + else if (cutoffType == CT_ICOS) + { + fPtr = &CutoffFunction:: fICOS; + dfPtr = &CutoffFunction:: dfICOS; + fdfPtr = &CutoffFunction::fdfICOS; + } + + else + { + throw invalid_argument("ERROR: Unknown cutoff type.\n"); + } + + return; +} + +void CutoffFunction::setCutoffRadius(double const cutoffRadius) +{ + rc = cutoffRadius; + rcinv = 1.0 / cutoffRadius; + return; +} + +void CutoffFunction::setCutoffParameter(double const alpha) +{ + if (alpha < 0.0 || alpha >= 1.0) + { + throw invalid_argument("ERROR: 0 <= alpha < 1.0 is required.\n"); + } + this->alpha = alpha; + rci = rc * alpha; + iw = 1.0 / (rc - rci); + return; +} + +double CutoffFunction::fCOS(double r) const +{ + if (r < rci) return 1.0; + double const x = (r - rci) * iw; + return 0.5 * (cos(PI * x) + 1.0); +} + +double CutoffFunction::dfCOS(double r) const +{ + if (r < rci) return 0.0; + double const x = (r - rci) * iw; + return -PI_2 * iw * sin(PI * x); +} + +void CutoffFunction::fdfCOS(double r, double& fc, double& dfc) const +{ + if (r < rci) + { + fc = 1.0; + dfc = 0.0; + return; + } + double const x = (r - rci) * iw; + double const temp = cos(PI * x); + fc = 0.5 * (temp + 1.0); + dfc = -0.5 * iw * PI * sqrt(1.0 - temp * temp); + return; +} + +double CutoffFunction::fTANHU(double r) const +{ + double const temp = tanh(1.0 - r * rcinv); + return temp * temp * temp; +} + +double CutoffFunction::dfTANHU(double r) const +{ + double temp = tanh(1.0 - r * rcinv); + temp *= temp; + return 3.0 * temp * (temp - 1.0) * rcinv; +} + +void CutoffFunction::fdfTANHU(double r, double& fc, double& dfc) const +{ + double const temp = tanh(1.0 - r * rcinv); + double const temp2 = temp * temp; + fc = temp * temp2; + dfc = 3.0 * temp2 * (temp2 - 1.0) * rcinv; + return; +} + +double CutoffFunction::fTANH(double r) const +{ + double const temp = tanh(1.0 - r * rcinv); + return TANH_PRE * temp * temp * temp; +} + +double CutoffFunction::dfTANH(double r) const +{ + double temp = tanh(1.0 - r * rcinv); + temp *= temp; + return 3.0 * TANH_PRE * temp * (temp - 1.0) * rcinv; +} + +void CutoffFunction::fdfTANH(double r, double& fc, double& dfc) const +{ + double const temp = tanh(1.0 - r * rcinv); + double const temp2 = temp * temp; + fc = TANH_PRE * temp * temp2; + dfc = 3.0 * TANH_PRE * temp2 * (temp2 - 1.0) * rcinv; + return; +} + +double CutoffFunction::fCORE(double r) const +{ + if (r < rci) return 1.0; + double const x = (r - rci) * iw; + return core.f(x); +} + +double CutoffFunction::dfCORE(double r) const +{ + if (r < rci) return 0.0; + double const x = (r - rci) * iw; + return iw * core.df(x); +} + +void CutoffFunction::fdfCORE(double r, double& fc, double& dfc) const +{ + if (r < rci) + { + fc = 1.0; + dfc = 0.0; + return; + } + double const x = (r - rci) * iw; + core.fdf(x, fc, dfc); + dfc *= iw; + return; +} + +double CutoffFunction::fICOS(double r) const +{ + double const rii = 1.7326502945032005; // conv_length = 2.8877504908386675E+00 + double const rio = 3.465300589006401; // want 0.6 - 1.2 A + if (r < rii) + return 0.0; + else if (r >= rii && r <= rio) { + double const x = (r - rii) / (rio - rii); + return 0.5 * (-cos(PI * x) + 1.0); + } + else if (r > rio && r < rci) + return 1.0; + else { + double const x = (r - rci) / (rc - rci); + return 0.5 * (cos(PI * x) + 1.0); + } +} + +double CutoffFunction::dfICOS(double r) const +{ + double const rii = 1.7326502945032005; // conv_length = 2.8877504908386675E+00 + double const rio = 3.465300589006401; // want 0.6 - 1.2 A + if (r < rii) + return 0.0; + else if (r >= rii && r <= rio) { + double const x = (r - rii) / (rio - rii); + return 0.5 * PI * sin(PI * x) / (rio - rii); + } + else if (r > rio && r < rci) + return 0.0; + else { + double const x = (r - rci) / (rc - rci); + return -0.5 * PI * cos(PI * x) / (rc - rci); + } +} + +void CutoffFunction::fdfICOS(double r, double& fc, double& dfc) const +{ + double const rii = 1.7326502945032005; // conv_length = 2.8877504908386675E+00 + double const rio = 3.465300589006401; // want 0.6 - 1.2 A + if (r < rii) { + fc = 0.0; + dfc = 0.0; + } + else if (r >= rii && r <= rio) { + double const x = (r - rii) / (rio - rii); + fc = 0.5 * (-cos(PI * x) + 1.0); + dfc = 0.5 * PI * sin(PI * x) / (rio - rii); + } + else if (r > rio && r < rci){ + fc = 1.0; + dfc = 0.0; + } + else if (r >= rci){ + double const x = (r - rci) / (rc - rci); + fc = 0.5 * (cos(PI * x) + 1.0); + dfc = -0.5 * PI * cos(PI * x) / (rc - rci); + } + return; +} diff --git a/src/CutoffFunction.h b/src/CutoffFunction.h new file mode 100644 index 0000000000..5e3318026a --- /dev/null +++ b/src/CutoffFunction.h @@ -0,0 +1,250 @@ +// n2p2 - A neural network potential package +// Copyright (C) 2018 Andreas Singraber (University of Vienna) +// +// This program is free software: you can redistribute it and/or modify +// it under the terms of the GNU General Public License as published by +// the Free Software Foundation, either version 3 of the License, or +// (at your option) any later version. +// +// This program is distributed in the hope that it will be useful, +// but WITHOUT ANY WARRANTY; without even the implied warranty of +// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the +// GNU General Public License for more details. +// +// You should have received a copy of the GNU General Public License +// along with this program. If not, see . + +#ifndef CUTOFFFUNCTION_H +#define CUTOFFFUNCTION_H + +#include "CoreFunction.h" + +namespace nnp +{ + +class CutoffFunction +{ +public: + /** List of available cutoff function types. + * + * Most cutoff types allow the definition of an inner cutoff + * @f$ r_{ci} := \alpha \, r_c@f$. Then the cutoff is equal to @f$1@f$ up + * to the inner cutoff: + * + * @f$ f_c(r) = + * \begin{cases} + * 1, & \text{for } 0 \le r < r_{ci} \\ + * f(x), & \text{for } r_{ci} \le r < r_c \text{ where } + * x := \frac{r - r_{ci}}{r_c - r_{ci}} \\ + * 0 & \text{for } r \geq r_c + * \end{cases} @f$ + */ + enum CutoffType + { + /** @f$f(x) = 1@f$ + */ + CT_HARD, + /** @f$f(x) = \frac{1}{2} \left[ \cos (\pi x) + 1\right] @f$ + */ + CT_COS, + /** @f$f_c(r) = \tanh^3 \left(1 - \frac{r}{r_c} \right) @f$ + */ + CT_TANHU, + /** @f$f_c(r) = c \tanh^3 \left(1 - \frac{r}{r_c} \right),\, + * f(0) = 1 @f$ + */ + CT_TANH, + /** @f$f(x) = e^{1 - \frac{1}{1 - x^2}}@f$ + */ + CT_EXP, + /** @f$f(x) = (2x - 3)x^2 + 1@f$ + */ + CT_POLY1, + /** @f$f(x) = ((15 - 6x)x - 10) x^3 + 1@f$ + */ + CT_POLY2, + /** @f$f(x) = (x(x(20x - 70) + 84) - 35)x^4 + 1@f$ + */ + CT_POLY3, + /** @f$f(x) = (x(x((315 - 70x)x - 540) + 420) - 126)x^5 + 1@f$ + */ + CT_POLY4, + /** @f$f(x) = 1/2(-\cos(2\pi x) + 1)@f$ + */ + CT_ICOS + }; + + /** Constructor, initializes to ´CT_HARD´. + */ + CutoffFunction(); + /** Set cutoff type. + * + * @param[in] cutoffType Type of cutoff used. + */ + void setCutoffType(CutoffType const cutoffType); + /** Getter for #cutoffType. + * + * @return CutoffType used. + */ + CutoffType getCutoffType() const; + /** Set cutoff radius. + * + * @param[in] cutoffRadius Cutoff radius @f$r_c@f$. + */ + void setCutoffRadius(double const cutoffRadius); + /** Getter for #rc. + * + * @return Cutoff radius used. + */ + double getCutoffRadius() const; + /** Set parameter for polynomial cutoff function (CT_POLY). + * + * @param[in] alpha Width parameter @f$\alpha@f$. + */ + void setCutoffParameter(double const alpha); + /** Getter for #alpha. + * + * @return Cutoff parameter used. + */ + double getCutoffParameter() const; + /** Cutoff function @f$f_c@f$. + * + * @param[in] r Distance. + * @return Cutoff function value. + */ + double f(double r) const; + /** Derivative of cutoff function @f$\frac{d f_c}{d r}@f$. + * + * @param[in] r Distance. + * @return Value of cutoff function derivative. + */ + double df(double r) const; + /** Calculate cutoff function @f$f_c@f$ and derivative + * @f$\frac{d f_c}{d r}@f$. + * + * @param[in] r Distance. + * @param[out] fc Cutoff function value. + * @param[out] dfc Value of cutoff function derivative. + */ + void fdf(double r, double& fc, double& dfc) const; + +private: + static double const PI; + static double const PI_2; + static double const E; + static double const TANH_PRE; + + /// Cutoff function type. + CutoffType cutoffType; + /// Outer cutoff radius @f$r_c@f$. + double rc; + /// Inverse cutoff radius @f$\frac{1}{r_c}@f$. + double rcinv; + /// Inner cutoff for cutoff function types which allow shifting. + double rci; + /// Cutoff function parameter for `CT_POLYn` and `CT_EXP` @f$\alpha@f$. + double alpha; + /// Inverse width of cutoff function @f$\frac{1}{r_c - r_{ci}}@f$. + double iw; + /// Core functions used by POLYN, if any. + CoreFunction core; + /// Function pointer to f. + double (CutoffFunction::*fPtr)(double r) const; + /// Function pointer to df. + double (CutoffFunction::*dfPtr)(double r) const; + /// Function pointer to fdf. + void (CutoffFunction::*fdfPtr)(double r, + double& fc, + double& dfc) const; + + // Individual cutoff functions. + double fHARD (double r) const; + double dfHARD (double r) const; + void fdfHARD (double r, double& fc, double& dfc) const; + + double fCOS (double r) const; + double dfCOS (double r) const; + void fdfCOS (double r, double& fc, double& dfc) const; + + double fTANHU(double r) const; + double dfTANHU(double r) const; + void fdfTANHU(double r, double& fc, double& dfc) const; + + double fTANH (double r) const; + double dfTANH (double r) const; + void fdfTANH (double r, double& fc, double& dfc) const; + + double fCORE (double r) const; + double dfCORE (double r) const; + void fdfCORE (double r, double& fc, double& dfc) const; + + double fICOS (double r) const; + double dfICOS (double r) const; + void fdfICOS (double r, double& fc, double& dfc) const; +}; + +////////////////////////////////// +// Inlined function definitions // +////////////////////////////////// + +inline CutoffFunction::CutoffType CutoffFunction::getCutoffType() const +{ + return cutoffType; +} + +inline double CutoffFunction::getCutoffRadius() const +{ + return rc; +} + +inline double CutoffFunction::getCutoffParameter() const +{ + return alpha; +} + +inline double CutoffFunction::f(double r) const +{ + if (r >= rc) return 0.0; + return (this->*fPtr)(r); +} + +inline double CutoffFunction::df(double r) const +{ + if (r >= rc) return 0.0; + return (this->*dfPtr)(r); +} + +inline void CutoffFunction::fdf(double r, double& fc, double& dfc) const +{ + if (r >= rc) + { + fc = 0.0; + dfc = 0.0; + return; + } + (this->*fdfPtr)(r, fc, dfc); + return; +} + +inline double CutoffFunction::fHARD(double /*r*/) const +{ + return 1.0; +} + +inline double CutoffFunction::dfHARD(double /*r*/) const +{ + return 0.0; +} + +inline void CutoffFunction::fdfHARD(double /*r*/, + double& fc, + double& dfc) const +{ + fc = 1.0; + dfc = 0.0; + return; +} + +} + +#endif diff --git a/src/Mode.cpp b/src/Mode.cpp new file mode 100644 index 0000000000..992f34b830 --- /dev/null +++ b/src/Mode.cpp @@ -0,0 +1,1733 @@ +// n2p2 - A neural network potential package +// Copyright (C) 2018 Andreas Singraber (University of Vienna) +// +// This program is free software: you can redistribute it and/or modify +// it under the terms of the GNU General Public License as published by +// the Free Software Foundation, either version 3 of the License, or +// (at your option) any later version. +// +// This program is distributed in the hope that it will be useful, +// but WITHOUT ANY WARRANTY; without even the implied warranty of +// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the +// GNU General Public License for more details. +// +// You should have received a copy of the GNU General Public License +// along with this program. If not, see . + +#include "Mode.h" +#include "NeuralNetwork.h" +#include "utility.h" +#include "version.h" +#ifdef _OPENMP +#include +#endif +#include // std::min, std::max, std::remove_if +#include // atoi, atof +#include // std::ifstream +#ifndef N2P2_NO_SF_CACHE +#include // std::multimap +#endif +#include // std::numeric_limits +#include // std::runtime_error +#include // std::piecewise_construct, std::forward_as_tuple + +using namespace std; +using namespace nnp; + +Mode::Mode() : nnpType (NNPType::SHORT_ONLY), + normalize (false ), + checkExtrapolationWarnings(false ), + useChargeNN (false ), + numElements (0 ), + maxCutoffRadius (0.0 ), + cutoffAlpha (0.0 ), + meanEnergy (0.0 ), + convEnergy (1.0 ), + convLength (1.0 ) +{ +} + +void Mode::initialize() +{ + log << "\n"; + log << "*****************************************" + "**************************************\n"; + log << "\n"; + log << "WELCOME TO n²p², A SOFTWARE PACKAGE FOR NEURAL NETWORK " + "POTENTIALS!\n"; + log << "-------------------------------------------------------" + "-----------\n"; + log << "\n"; + log << "n²p² version (from git): " N2P2_GIT_VERSION "\n"; + log << " (version.h): " N2P2_VERSION "\n"; + log << "------------------------------------------------------------\n"; + log << "Git branch : " N2P2_GIT_BRANCH "\n"; + log << "Git revision : " N2P2_GIT_REV "\n"; + log << "Compile date/time : " __DATE__ " " __TIME__ "\n"; + log << "------------------------------------------------------------\n"; + log << "\n"; + log << "Features/Flags:\n"; + log << "------------------------------------------------------------\n"; + log << "Symmetry function groups : "; +#ifndef N2P2_NO_SF_GROUPS + log << "enabled\n"; +#else + log << "disabled\n"; +#endif + log << "Symmetry function cache : "; +#ifndef N2P2_NO_SF_CACHE + log << "enabled\n"; +#else + log << "disabled\n"; +#endif + log << "Timing function available : "; +#ifndef N2P2_NO_TIME + log << "available\n"; +#else + log << "disabled\n"; +#endif + log << "Asymmetric polynomial SFs : "; +#ifndef N2P2_NO_ASYM_POLY + log << "available\n"; +#else + log << "disabled\n"; +#endif + log << "SF low neighbor number check : "; +#ifndef N2P2_NO_NEIGH_CHECK + log << "enabled\n"; +#else + log << "disabled\n"; +#endif + log << "SF derivative memory layout : "; +#ifndef N2P2_FULL_SFD_MEMORY + log << "reduced\n"; +#else + log << "full\n"; +#endif + log << "MPI explicitly disabled : "; +#ifndef N2P2_NO_MPI + log << "no\n"; +#else + log << "yes\n"; +#endif +#ifdef _OPENMP + log << strpr("OpenMP threads : %d\n", omp_get_max_threads()); +#endif + log << "------------------------------------------------------------\n"; + log << "\n"; + + log << "Please cite the following papers when publishing results " + "obtained with n²p²:\n"; + log << "-----------------------------------------" + "--------------------------------------\n"; + log << " * General citation for n²p² and the LAMMPS interface:\n"; + log << "\n"; + log << " Singraber, A.; Behler, J.; Dellago, C.\n"; + log << " Library-Based LAMMPS Implementation of High-Dimensional\n"; + log << " Neural Network Potentials.\n"; + log << " J. Chem. Theory Comput. 2019 15 (3), 1827–1840.\n"; + log << " https://doi.org/10.1021/acs.jctc.8b00770\n"; + log << "-----------------------------------------" + "--------------------------------------\n"; + log << " * Additionally, if you use the NNP training features of n²p²:\n"; + log << "\n"; + log << " Singraber, A.; Morawietz, T.; Behler, J.; Dellago, C.\n"; + log << " Parallel Multistream Training of High-Dimensional Neural\n"; + log << " Network Potentials.\n"; + log << " J. Chem. Theory Comput. 2019, 15 (5), 3075–3092.\n"; + log << " https://doi.org/10.1021/acs.jctc.8b01092\n"; + log << "-----------------------------------------" + "--------------------------------------\n"; + log << " * Additionally, if polynomial symmetry functions are used:\n"; + log << "\n"; + log << " Bircher, M. P.; Singraber, A.; Dellago, C.\n"; + log << " Improved Description of Atomic Environments Using Low-Cost\n"; + log << " Polynomial Functions with Compact Support.\n"; + log << " arXiv:2010.14414 [cond-mat, physics:physics] 2020.\n"; + log << " https://arxiv.org/abs/2010.14414\n"; + + + log << "*****************************************" + "**************************************\n"; + + return; +} + +void Mode::loadSettingsFile(string const& fileName) +{ + log << "\n"; + log << "*** SETUP: SETTINGS FILE ****************" + "**************************************\n"; + log << "\n"; + + size_t numCriticalProblems = settings.loadFile(fileName); + log << settings.info(); + if (numCriticalProblems > 0) + { + throw runtime_error(strpr("ERROR: %zu critical problem(s) were found " + "in settings file.\n", numCriticalProblems)); + } + + if (settings.keywordExists("nnp_type")) + { + nnpType = (NNPType)atoi(settings["nnp_type"].c_str()); + } + + if (nnpType == NNPType::SHORT_ONLY) + { + log << "This settings file defines a short-range only NNP.\n"; + } + else if (nnpType == NNPType::SHORT_CHARGE_NN) + { + log << "This settings file defines a short-range NNP with additional " + "charge NN (method by M. Bircher).\n"; + useChargeNN = true; + } + else + { + throw runtime_error("ERROR: Unknown NNP type.\n"); + } + + log << "*****************************************" + "**************************************\n"; + + return; +} + +void Mode::setupGeneric(bool skipNormalize) +{ + if (!skipNormalize) setupNormalization(); + setupElementMap(); + setupElements(); + setupCutoff(); + setupSymmetryFunctions(); +#ifndef N2P2_FULL_SFD_MEMORY + setupSymmetryFunctionMemory(false); +#endif +#ifndef N2P2_NO_SF_CACHE + setupSymmetryFunctionCache(); +#endif +#ifndef N2P2_NO_SF_GROUPS + setupSymmetryFunctionGroups(); +#endif + setupNeuralNetwork(); + + return; +} + +void Mode::setupNormalization(bool standalone) +{ + if (standalone) + { + log << "\n"; + log << "*** SETUP: NORMALIZATION ****************" + "**************************************\n"; + log << "\n"; + } + + if (settings.keywordExists("mean_energy") && + settings.keywordExists("conv_energy") && + settings.keywordExists("conv_length")) + { + normalize = true; + meanEnergy = atof(settings["mean_energy"].c_str()); + convEnergy = atof(settings["conv_energy"].c_str()); + convLength = atof(settings["conv_length"].c_str()); + log << "Data set normalization is used.\n"; + log << strpr("Mean energy per atom : %24.16E\n", meanEnergy); + log << strpr("Conversion factor energy : %24.16E\n", convEnergy); + log << strpr("Conversion factor length : %24.16E\n", convLength); + if (settings.keywordExists("atom_energy")) + { + log << "\n"; + log << "Atomic energy offsets are used in addition to" + " data set normalization.\n"; + log << "Offsets will be subtracted from reference energies BEFORE" + " normalization is applied.\n"; + } + } + else if ((!settings.keywordExists("mean_energy")) && + (!settings.keywordExists("conv_energy")) && + (!settings.keywordExists("conv_length"))) + { + normalize = false; + log << "Data set normalization is not used.\n"; + } + else + { + throw runtime_error("ERROR: Incorrect usage of normalization" + " keywords.\n" + " Use all or none of \"mean_energy\", " + "\"conv_energy\" and \"conv_length\".\n"); + } + + if (standalone) + { + log << "*****************************************" + "**************************************\n"; + } + + return; +} + +void Mode::setupElementMap() +{ + log << "\n"; + log << "*** SETUP: ELEMENT MAP ******************" + "**************************************\n"; + log << "\n"; + + elementMap.registerElements(settings["elements"]); + log << strpr("Number of element strings found: %d\n", elementMap.size()); + for (size_t i = 0; i < elementMap.size(); ++i) + { + log << strpr("Element %2zu: %2s (%3zu)\n", i, elementMap[i].c_str(), + elementMap.atomicNumber(i)); + } + + log << "*****************************************" + "**************************************\n"; + + return; +} + +void Mode::setupElements() +{ + log << "\n"; + log << "*** SETUP: ELEMENTS *********************" + "**************************************\n"; + log << "\n"; + + numElements = (size_t)atoi(settings["number_of_elements"].c_str()); + if (numElements != elementMap.size()) + { + throw runtime_error("ERROR: Inconsistent number of elements.\n"); + } + log << strpr("Number of elements is consistent: %zu\n", numElements); + + for (size_t i = 0; i < numElements; ++i) + { + elements.push_back(Element(i, elementMap)); + } + + if (settings.keywordExists("atom_energy")) + { + Settings::KeyRange r = settings.getValues("atom_energy"); + for (Settings::KeyMap::const_iterator it = r.first; + it != r.second; ++it) + { + vector args = split(reduce(it->second.first)); + size_t element = elementMap[args.at(0)]; + elements.at(element). + setAtomicEnergyOffset(atof(args.at(1).c_str())); + } + } + log << "Atomic energy offsets per element:\n"; + for (size_t i = 0; i < elementMap.size(); ++i) + { + log << strpr("Element %2zu: %16.8E\n", + i, elements.at(i).getAtomicEnergyOffset()); + } + + log << "Energy offsets are automatically subtracted from reference " + "energies.\n"; + log << "*****************************************" + "**************************************\n"; + + return; +} + +void Mode::setupCutoff() +{ + log << "\n"; + log << "*** SETUP: CUTOFF FUNCTIONS *************" + "**************************************\n"; + log << "\n"; + + vector args = split(settings["cutoff_type"]); + + cutoffType = (CutoffFunction::CutoffType) atoi(args.at(0).c_str()); + if (args.size() > 1) + { + cutoffAlpha = atof(args.at(1).c_str()); + if (0.0 < cutoffAlpha && cutoffAlpha >= 1.0) + { + throw invalid_argument("ERROR: 0 <= alpha < 1.0 is required.\n"); + } + } + log << strpr("Parameter alpha for inner cutoff: %f\n", cutoffAlpha); + log << "Inner cutoff = Symmetry function cutoff * alpha\n"; + + log << "Equal cutoff function type for all symmetry functions:\n"; + if (cutoffType == CutoffFunction::CT_COS) + { + log << strpr("CutoffFunction::CT_COS (%d)\n", cutoffType); + log << "x := (r - rc * alpha) / (rc - rc * alpha)\n"; + log << "f(x) = 1/2 * (cos(pi*x) + 1)\n"; + } + else if (cutoffType == CutoffFunction::CT_TANHU) + { + log << strpr("CutoffFunction::CT_TANHU (%d)\n", cutoffType); + log << "f(r) = tanh^3(1 - r/rc)\n"; + if (cutoffAlpha > 0.0) + { + log << "WARNING: Inner cutoff parameter not used in combination" + " with this cutoff function.\n"; + } + } + else if (cutoffType == CutoffFunction::CT_TANH) + { + log << strpr("CutoffFunction::CT_TANH (%d)\n", cutoffType); + log << "f(r) = c * tanh^3(1 - r/rc), f(0) = 1\n"; + if (cutoffAlpha > 0.0) + { + log << "WARNING: Inner cutoff parameter not used in combination" + " with this cutoff function.\n"; + } + } + else if (cutoffType == CutoffFunction::CT_POLY1) + { + log << strpr("CutoffFunction::CT_POLY1 (%d)\n", cutoffType); + log << "x := (r - rc * alpha) / (rc - rc * alpha)\n"; + log << "f(x) = (2x - 3)x^2 + 1\n"; + } + else if (cutoffType == CutoffFunction::CT_POLY2) + { + log << strpr("CutoffFunction::CT_POLY2 (%d)\n", cutoffType); + log << "x := (r - rc * alpha) / (rc - rc * alpha)\n"; + log << "f(x) = ((15 - 6x)x - 10)x^3 + 1\n"; + } + else if (cutoffType == CutoffFunction::CT_POLY3) + { + log << strpr("CutoffFunction::CT_POLY3 (%d)\n", cutoffType); + log << "x := (r - rc * alpha) / (rc - rc * alpha)\n"; + log << "f(x) = (x(x(20x - 70) + 84) - 35)x^4 + 1\n"; + } + else if (cutoffType == CutoffFunction::CT_POLY4) + { + log << strpr("CutoffFunction::CT_POLY4 (%d)\n", cutoffType); + log << "x := (r - rc * alpha) / (rc - rc * alpha)\n"; + log << "f(x) = (x(x((315 - 70x)x - 540) + 420) - 126)x^5 + 1\n"; + } + else if (cutoffType == CutoffFunction::CT_EXP) + { + log << strpr("CutoffFunction::CT_EXP (%d)\n", cutoffType); + log << "x := (r - rc * alpha) / (rc - rc * alpha)\n"; + log << "f(x) = exp(-1 / 1 - x^2)\n"; + } + else if (cutoffType == CutoffFunction::CT_HARD) + { + log << strpr("CutoffFunction::CT_HARD (%d)\n", cutoffType); + log << "f(r) = 1\n"; + log << "WARNING: Hard cutoff used!\n"; + } + else if (cutoffType == CutoffFunction::CT_ICOS) + { + log << strpr("CutoffFunction::CT_ICOS (%d)\n", cutoffType); + log << "x := (r - rc * alpha) / (rc - rc * alpha)\n"; + log << "f(x) = 1/2 * (-cos(2*pi*x) + 1)\n"; + } + else + { + throw invalid_argument("ERROR: Unknown cutoff type.\n"); + } + + log << "*****************************************" + "**************************************\n"; + + return; +} + +void Mode::setupSymmetryFunctions() +{ + log << "\n"; + log << "*** SETUP: SYMMETRY FUNCTIONS ***********" + "**************************************\n"; + log << "\n"; + + Settings::KeyRange r = settings.getValues("symfunction_short"); + for (Settings::KeyMap::const_iterator it = r.first; it != r.second; ++it) + { + vector args = split(reduce(it->second.first)); + size_t element = elementMap[args.at(0)]; + + elements.at(element).addSymmetryFunction(it->second.first, + it->second.second); + } + + log << "Abbreviations:\n"; + log << "--------------\n"; + log << "ind .... Symmetry function index.\n"; + log << "ec ..... Central atom element.\n"; + log << "tp ..... Symmetry function type.\n"; + log << "sbtp ... Symmetry function subtype (e.g. cutoff type).\n"; + log << "e1 ..... Neighbor 1 element.\n"; + log << "e2 ..... Neighbor 2 element.\n"; + log << "eta .... Gaussian width eta.\n"; + log << "rs/rl... Shift distance of Gaussian or left cutoff radius " + "for polynomial.\n"; + log << "angl.... Left cutoff angle for polynomial.\n"; + log << "angr.... Right cutoff angle for polynomial.\n"; + log << "la ..... Angle prefactor lambda.\n"; + log << "zeta ... Angle term exponent zeta.\n"; + log << "rc ..... Cutoff radius / right cutoff radius for polynomial.\n"; + log << "a ...... Free parameter alpha (e.g. cutoff alpha).\n"; + log << "ln ..... Line number in settings file.\n"; + log << "\n"; + maxCutoffRadius = 0.0; + for (vector::iterator it = elements.begin(); + it != elements.end(); ++it) + { + if (normalize) it->changeLengthUnitSymmetryFunctions(convLength); + it->sortSymmetryFunctions(); + maxCutoffRadius = max(it->getMaxCutoffRadius(), maxCutoffRadius); + it->setCutoffFunction(cutoffType, cutoffAlpha); + log << strpr("Short range atomic symmetry functions element %2s :\n", + it->getSymbol().c_str()); + log << "--------------------------------------------------" + "-----------------------------------------------\n"; + log << " ind ec tp sbtp e1 e2 eta rs/rl " + "rc angl angr la zeta a ln\n"; + log << "--------------------------------------------------" + "-----------------------------------------------\n"; + log << it->infoSymmetryFunctionParameters(); + log << "--------------------------------------------------" + "-----------------------------------------------\n"; + } + minNeighbors.clear(); + minNeighbors.resize(numElements, 0); + minCutoffRadius.clear(); + minCutoffRadius.resize(numElements, maxCutoffRadius); + for (size_t i = 0; i < numElements; ++i) + { + minNeighbors.at(i) = elements.at(i).getMinNeighbors(); + minCutoffRadius.at(i) = elements.at(i).getMinCutoffRadius(); + log << strpr("Minimum cutoff radius for element %2s: %f\n", + elements.at(i).getSymbol().c_str(), + minCutoffRadius.at(i) / convLength); + } + log << strpr("Maximum cutoff radius (global) : %f\n", + maxCutoffRadius / convLength); + + log << "*****************************************" + "**************************************\n"; + + return; +} + +void Mode::setupSymmetryFunctionScalingNone() +{ + log << "\n"; + log << "*** SETUP: SYMMETRY FUNCTION SCALING ****" + "**************************************\n"; + log << "\n"; + + log << "No scaling for symmetry functions.\n"; + for (vector::iterator it = elements.begin(); + it != elements.end(); ++it) + { + it->setScalingNone(); + } + + log << "*****************************************" + "**************************************\n"; + + return; +} + +void Mode::setupSymmetryFunctionScaling(string const& fileName) +{ + log << "\n"; + log << "*** SETUP: SYMMETRY FUNCTION SCALING ****" + "**************************************\n"; + log << "\n"; + + log << "Equal scaling type for all symmetry functions:\n"; + if ( ( settings.keywordExists("scale_symmetry_functions" )) + && (!settings.keywordExists("center_symmetry_functions"))) + { + scalingType = SymFnc::ST_SCALE; + log << strpr("Scaling type::ST_SCALE (%d)\n", scalingType); + log << "Gs = Smin + (Smax - Smin) * (G - Gmin) / (Gmax - Gmin)\n"; + } + else if ( (!settings.keywordExists("scale_symmetry_functions" )) + && ( settings.keywordExists("center_symmetry_functions"))) + { + scalingType = SymFnc::ST_CENTER; + log << strpr("Scaling type::ST_CENTER (%d)\n", scalingType); + log << "Gs = G - Gmean\n"; + } + else if ( ( settings.keywordExists("scale_symmetry_functions" )) + && ( settings.keywordExists("center_symmetry_functions"))) + { + scalingType = SymFnc::ST_SCALECENTER; + log << strpr("Scaling type::ST_SCALECENTER (%d)\n", scalingType); + log << "Gs = Smin + (Smax - Smin) * (G - Gmean) / (Gmax - Gmin)\n"; + } + else if (settings.keywordExists("scale_symmetry_functions_sigma")) + { + scalingType = SymFnc::ST_SCALESIGMA; + log << strpr("Scaling type::ST_SCALESIGMA (%d)\n", scalingType); + log << "Gs = Smin + (Smax - Smin) * (G - Gmean) / Gsigma\n"; + } + else + { + scalingType = SymFnc::ST_NONE; + log << strpr("Scaling type::ST_NONE (%d)\n", scalingType); + log << "Gs = G\n"; + log << "WARNING: No symmetry function scaling!\n"; + } + + double Smin = 0.0; + double Smax = 0.0; + if (scalingType == SymFnc::ST_SCALE || + scalingType == SymFnc::ST_SCALECENTER || + scalingType == SymFnc::ST_SCALESIGMA) + { + if (settings.keywordExists("scale_min_short")) + { + Smin = atof(settings["scale_min_short"].c_str()); + } + else + { + log << "WARNING: Keyword \"scale_min_short\" not found.\n"; + log << " Default value for Smin = 0.0.\n"; + Smin = 0.0; + } + + if (settings.keywordExists("scale_max_short")) + { + Smax = atof(settings["scale_max_short"].c_str()); + } + else + { + log << "WARNING: Keyword \"scale_max_short\" not found.\n"; + log << " Default value for Smax = 1.0.\n"; + Smax = 1.0; + } + + log << strpr("Smin = %f\n", Smin); + log << strpr("Smax = %f\n", Smax); + } + + log << strpr("Symmetry function scaling statistics from file: %s\n", + fileName.c_str()); + log << "-----------------------------------------" + "--------------------------------------\n"; + ifstream file; + file.open(fileName.c_str()); + if (!file.is_open()) + { + throw runtime_error("ERROR: Could not open file: \"" + fileName + + "\".\n"); + } + string line; + vector lines; + while (getline(file, line)) + { + if (line.at(0) != '#') lines.push_back(line); + } + file.close(); + + log << "\n"; + log << "Abbreviations:\n"; + log << "--------------\n"; + log << "ind ..... Symmetry function index.\n"; + log << "min ..... Minimum symmetry function value.\n"; + log << "max ..... Maximum symmetry function value.\n"; + log << "mean .... Mean symmetry function value.\n"; + log << "sigma ... Standard deviation of symmetry function values.\n"; + log << "sf ...... Scaling factor for derivatives.\n"; + log << "Smin .... Desired minimum scaled symmetry function value.\n"; + log << "Smax .... Desired maximum scaled symmetry function value.\n"; + log << "t ....... Scaling type.\n"; + log << "\n"; + for (vector::iterator it = elements.begin(); + it != elements.end(); ++it) + { + it->setScaling(scalingType, lines, Smin, Smax); + log << strpr("Scaling data for symmetry functions element %2s :\n", + it->getSymbol().c_str()); + log << "-----------------------------------------" + "--------------------------------------\n"; + log << " ind min max mean sigma sf Smin Smax t\n"; + log << "-----------------------------------------" + "--------------------------------------\n"; + log << it->infoSymmetryFunctionScaling(); + log << "-----------------------------------------" + "--------------------------------------\n"; + lines.erase(lines.begin(), lines.begin() + it->numSymmetryFunctions()); + } + + log << "*****************************************" + "**************************************\n"; + + return; +} + +void Mode::setupSymmetryFunctionGroups() +{ + log << "\n"; + log << "*** SETUP: SYMMETRY FUNCTION GROUPS *****" + "**************************************\n"; + log << "\n"; + + log << "Abbreviations:\n"; + log << "--------------\n"; + log << "ind .... Symmetry function index.\n"; + log << "ec ..... Central atom element.\n"; + log << "tp ..... Symmetry function type.\n"; + log << "sbtp ... Symmetry function subtype (e.g. cutoff type).\n"; + log << "e1 ..... Neighbor 1 element.\n"; + log << "e2 ..... Neighbor 2 element.\n"; + log << "eta .... Gaussian width eta.\n"; + log << "rs/rl... Shift distance of Gaussian or left cutoff radius " + "for polynomial.\n"; + log << "angl.... Left cutoff angle for polynomial.\n"; + log << "angr.... Right cutoff angle for polynomial.\n"; + log << "la ..... Angle prefactor lambda.\n"; + log << "zeta ... Angle term exponent zeta.\n"; + log << "rc ..... Cutoff radius / right cutoff radius for polynomial.\n"; + log << "a ...... Free parameter alpha (e.g. cutoff alpha).\n"; + log << "ln ..... Line number in settings file.\n"; + log << "mi ..... Member index.\n"; + log << "sfi .... Symmetry function index.\n"; + log << "e ...... Recalculate exponential term.\n"; + log << "\n"; + for (vector::iterator it = elements.begin(); + it != elements.end(); ++it) + { + it->setupSymmetryFunctionGroups(); + log << strpr("Short range atomic symmetry function groups " + "element %2s :\n", it->getSymbol().c_str()); + log << "------------------------------------------------------" + "----------------------------------------------------\n"; + log << " ind ec tp sbtp e1 e2 eta rs/rl " + "rc angl angr la zeta a ln mi sfi e\n"; + log << "------------------------------------------------------" + "----------------------------------------------------\n"; + log << it->infoSymmetryFunctionGroups(); + log << "------------------------------------------------------" + "----------------------------------------------------\n"; + } + + log << "*****************************************" + "**************************************\n"; + + return; +} + +void Mode::setupSymmetryFunctionMemory(bool verbose) +{ + log << "\n"; + log << "*** SETUP: SYMMETRY FUNCTION MEMORY *****" + "**************************************\n"; + log << "\n"; + + for (auto& e : elements) + { + e.setupSymmetryFunctionMemory(); + vector symmetryFunctionNumTable + = e.getSymmetryFunctionNumTable(); + vector> symmetryFunctionTable + = e.getSymmetryFunctionTable(); + log << strpr("Symmetry function derivatives memory table " + "for element %2s :\n", e.getSymbol().c_str()); + log << "-----------------------------------------" + "--------------------------------------\n"; + log << "Relevant symmetry functions for neighbors with element:\n"; + for (size_t i = 0; i < numElements; ++i) + { + log << strpr("- %2s: %4zu of %4zu (%5.1f %)\n", + elementMap[i].c_str(), + symmetryFunctionNumTable.at(i), + e.numSymmetryFunctions(), + (100.0 * symmetryFunctionNumTable.at(i)) + / e.numSymmetryFunctions()); + if (verbose) + { + log << "-----------------------------------------" + "--------------------------------------\n"; + for (auto isf : symmetryFunctionTable.at(i)) + { + SymFnc const& sf = e.getSymmetryFunction(isf); + log << sf.parameterLine(); + } + log << "-----------------------------------------" + "--------------------------------------\n"; + } + } + log << "-----------------------------------------" + "--------------------------------------\n"; + } + if (verbose) + { + for (auto& e : elements) + { + log << strpr("%2s - symmetry function per-element index table:\n", + e.getSymbol().c_str()); + log << "-----------------------------------------" + "--------------------------------------\n"; + log << " ind"; + for (size_t i = 0; i < numElements; ++i) + { + log << strpr(" %4s", elementMap[i].c_str()); + } + log << "\n"; + log << "-----------------------------------------" + "--------------------------------------\n"; + for (size_t i = 0; i < e.numSymmetryFunctions(); ++i) + { + SymFnc const& sf = e.getSymmetryFunction(i); + log << strpr("%4zu", sf.getIndex() + 1); + vector indexPerElement = sf.getIndexPerElement(); + for (auto ipe : sf.getIndexPerElement()) + { + if (ipe == numeric_limits::max()) + { + log << strpr(" "); + } + else + { + log << strpr(" %4zu", ipe + 1); + } + } + log << "\n"; + } + log << "-----------------------------------------" + "--------------------------------------\n"; + } + + } + + log << "*****************************************" + "**************************************\n"; + + return; +} + +#ifndef N2P2_NO_SF_CACHE +void Mode::setupSymmetryFunctionCache(bool verbose) +{ + log << "\n"; + log << "*** SETUP: SYMMETRY FUNCTION CACHE ******" + "**************************************\n"; + log << "\n"; + + for (size_t i = 0; i < numElements; ++i) + { + using SFCacheList = Element::SFCacheList; + vector> cacheLists(numElements); + Element& e = elements.at(i); + for (size_t j = 0; j < e.numSymmetryFunctions(); ++j) + { + SymFnc const& s = e.getSymmetryFunction(j); + for (auto identifier : s.getCacheIdentifiers()) + { + size_t ne = atoi(split(identifier)[0].c_str()); + bool unknown = true; + for (auto& c : cacheLists.at(ne)) + { + if (identifier == c.identifier) + { + c.indices.push_back(s.getIndex()); + unknown = false; + break; + } + } + if (unknown) + { + cacheLists.at(ne).push_back(SFCacheList()); + cacheLists.at(ne).back().element = ne; + cacheLists.at(ne).back().identifier = identifier; + cacheLists.at(ne).back().indices.push_back(s.getIndex()); + } + } + } + if (verbose) + { + log << strpr("Multiple cache identifiers for element %2s:\n\n", + e.getSymbol().c_str()); + } + double cacheUsageMean = 0.0; + size_t cacheCount = 0; + for (size_t j = 0; j < numElements; ++j) + { + if (verbose) + { + log << strpr("Neighbor %2s:\n", elementMap[j].c_str()); + } + vector& c = cacheLists.at(j); + c.erase(remove_if(c.begin(), + c.end(), + [](SFCacheList l) + { + return l.indices.size() <= 1; + }), c.end()); + cacheCount += c.size(); + for (size_t k = 0; k < c.size(); ++k) + { + cacheUsageMean += c.at(k).indices.size(); + if (verbose) + { + log << strpr("Cache %zu, Identifier \"%s\", " + "Symmetry functions", + k, c.at(k).identifier.c_str()); + for (auto si : c.at(k).indices) + { + log << strpr(" %zu", si); + } + log << "\n"; + } + } + } + e.setCacheIndices(cacheLists); + //for (size_t j = 0; j < e.numSymmetryFunctions(); ++j) + //{ + // SymFnc const& sf = e.getSymmetryFunction(j); + // auto indices = sf.getCacheIndices(); + // size_t count = 0; + // for (size_t k = 0; k < numElements; ++k) + // { + // count += indices.at(k).size(); + // } + // if (count > 0) + // { + // log << strpr("SF %4zu:\n", sf.getIndex()); + // } + // for (size_t k = 0; k < numElements; ++k) + // { + // if (indices.at(k).size() > 0) + // { + // log << strpr("- Neighbor %2s:", elementMap[k].c_str()); + // for (size_t l = 0; l < indices.at(k).size(); ++l) + // { + // log << strpr(" %zu", indices.at(k).at(l)); + // } + // log << "\n"; + // } + // } + //} + cacheUsageMean /= cacheCount; + log << strpr("Element %2s: in total %zu caches, " + "used %3.2f times on average.\n", + e.getSymbol().c_str(), cacheCount, cacheUsageMean); + if (verbose) + { + log << "-----------------------------------------" + "--------------------------------------\n"; + } + } + + log << "*****************************************" + "**************************************\n"; + + return; +} +#endif + +void Mode::setupSymmetryFunctionStatistics(bool collectStatistics, + bool collectExtrapolationWarnings, + bool writeExtrapolationWarnings, + bool stopOnExtrapolationWarnings) +{ + log << "\n"; + log << "*** SETUP: SYMMETRY FUNCTION STATISTICS *" + "**************************************\n"; + log << "\n"; + + log << "Equal symmetry function statistics for all elements.\n"; + log << strpr("Collect min/max/mean/sigma : %d\n", + (int)collectStatistics); + log << strpr("Collect extrapolation warnings : %d\n", + (int)collectExtrapolationWarnings); + log << strpr("Write extrapolation warnings immediately to stderr: %d\n", + (int)writeExtrapolationWarnings); + log << strpr("Halt on any extrapolation warning : %d\n", + (int)stopOnExtrapolationWarnings); + for (vector::iterator it = elements.begin(); + it != elements.end(); ++it) + { + it->statistics.collectStatistics = collectStatistics; + it->statistics.collectExtrapolationWarnings = + collectExtrapolationWarnings; + it->statistics.writeExtrapolationWarnings = writeExtrapolationWarnings; + it->statistics.stopOnExtrapolationWarnings = + stopOnExtrapolationWarnings; + } + + checkExtrapolationWarnings = collectStatistics + || collectExtrapolationWarnings + || writeExtrapolationWarnings + || stopOnExtrapolationWarnings; + + log << "*****************************************" + "**************************************\n"; + return; +} + +void Mode::setupNeuralNetwork() +{ + log << "\n"; + log << "*** SETUP: NEURAL NETWORKS **************" + "**************************************\n"; + log << "\n"; + + struct NeuralNetworkTopology + { + int numLayers = 0; + vector numNeuronsPerLayer; + vector activationFunctionsPerLayer; + }; + + vector nnt(numElements); + + size_t globalNumHiddenLayers = + (size_t)atoi(settings["global_hidden_layers_short"].c_str()); + vector globalNumNeuronsPerHiddenLayer = + split(reduce(settings["global_nodes_short"])); + vector globalActivationFunctions = + split(reduce(settings["global_activation_short"])); + + for (size_t i = 0; i < numElements; ++i) + { + NeuralNetworkTopology& t = nnt.at(i); + t.numLayers = 2 + globalNumHiddenLayers; + t.numNeuronsPerLayer.resize(t.numLayers, 0); + t.activationFunctionsPerLayer.resize(t.numLayers, + NeuralNetwork::AF_IDENTITY); + + for (int i = 0; i < t.numLayers; i++) + { + NeuralNetwork:: + ActivationFunction& a = t.activationFunctionsPerLayer[i]; + if (i == 0) + { + t.numNeuronsPerLayer[i] = 0; + a = NeuralNetwork::AF_IDENTITY; + } + else + { + if (i == t.numLayers - 1) t.numNeuronsPerLayer[i] = 1; + else + { + t.numNeuronsPerLayer[i] = + atoi(globalNumNeuronsPerHiddenLayer.at(i-1).c_str()); + } + if (globalActivationFunctions.at(i-1) == "l") + { + a = NeuralNetwork::AF_IDENTITY; + } + else if (globalActivationFunctions.at(i-1) == "t") + { + a = NeuralNetwork::AF_TANH; + } + else if (globalActivationFunctions.at(i-1) == "s") + { + a = NeuralNetwork::AF_LOGISTIC; + } + else if (globalActivationFunctions.at(i-1) == "p") + { + a = NeuralNetwork::AF_SOFTPLUS; + } + else if (globalActivationFunctions.at(i-1) == "r") + { + a = NeuralNetwork::AF_RELU; + } + else if (globalActivationFunctions.at(i-1) == "g") + { + a = NeuralNetwork::AF_GAUSSIAN; + } + else if (globalActivationFunctions.at(i-1) == "c") + { + a = NeuralNetwork::AF_COS; + } + else if (globalActivationFunctions.at(i-1) == "S") + { + a = NeuralNetwork::AF_REVLOGISTIC; + } + else if (globalActivationFunctions.at(i-1) == "e") + { + a = NeuralNetwork::AF_EXP; + } + else if (globalActivationFunctions.at(i-1) == "h") + { + a = NeuralNetwork::AF_HARMONIC; + } + else + { + throw runtime_error("ERROR: Unknown activation " + "function.\n"); + } + } + } + } + + if (settings.keywordExists("element_nodes_short")) + { + Settings::KeyRange r = settings.getValues("element_nodes_short"); + for (Settings::KeyMap::const_iterator it = r.first; + it != r.second; ++it) + { + vector args = split(reduce(it->second.first)); + size_t e = elementMap[args.at(0)]; + size_t l = atoi(args.at(1).c_str()); + + nnt.at(e).numNeuronsPerLayer.at(l) = + (size_t)atoi(args.at(2).c_str()); + } + } + + bool normalizeNeurons = settings.keywordExists("normalize_nodes"); + log << strpr("Normalize neurons (all elements): %d\n", + (int)normalizeNeurons); + log << "-----------------------------------------" + "--------------------------------------\n"; + + for (size_t i = 0; i < numElements; ++i) + { + Element& e = elements.at(i); + NeuralNetworkTopology& t = nnt.at(i); + + t.numNeuronsPerLayer[0] = e.numSymmetryFunctions(); + // Need one extra neuron for atomic charge. + if (nnpType == NNPType::SHORT_CHARGE_NN) t.numNeuronsPerLayer[0]++; + e.neuralNetworks.emplace(piecewise_construct, + forward_as_tuple("short"), + forward_as_tuple( + t.numLayers, + t.numNeuronsPerLayer.data(), + t.activationFunctionsPerLayer.data())); + e.neuralNetworks.at("short").setNormalizeNeurons(normalizeNeurons); + log << strpr("Atomic short range NN for " + "element %2s :\n", e.getSymbol().c_str()); + log << e.neuralNetworks.at("short").info(); + log << "-----------------------------------------" + "--------------------------------------\n"; + if (useChargeNN) + { + e.neuralNetworks.emplace( + piecewise_construct, + forward_as_tuple("charge"), + forward_as_tuple( + t.numLayers, + t.numNeuronsPerLayer.data(), + t.activationFunctionsPerLayer.data())); + e.neuralNetworks.at("charge") + .setNormalizeNeurons(normalizeNeurons); + log << strpr("Atomic charge NN for " + "element %2s :\n", e.getSymbol().c_str()); + log << e.neuralNetworks.at("charge").info(); + log << "-----------------------------------------" + "--------------------------------------\n"; + } + } + + log << "*****************************************" + "**************************************\n"; + + return; +} + +void Mode::setupNeuralNetworkWeights(string const& fileNameFormatShort, + string const& fileNameFormatCharge) +{ + log << "\n"; + log << "*** SETUP: NEURAL NETWORK WEIGHTS *******" + "**************************************\n"; + log << "\n"; + + log << strpr("Short NN weight file name format: %s\n", + fileNameFormatShort.c_str()); + readNeuralNetworkWeights("short", fileNameFormatShort); + if (useChargeNN) + { + log << strpr("Charge NN weight file name format: %s\n", + fileNameFormatCharge.c_str()); + readNeuralNetworkWeights("charge", fileNameFormatCharge); + } + + log << "*****************************************" + "**************************************\n"; + + return; +} + +void Mode::calculateSymmetryFunctions(Structure& structure, + bool const derivatives) +{ + // Skip calculation for whole structure if results are already saved. + if (structure.hasSymmetryFunctionDerivatives) return; + if (structure.hasSymmetryFunctions && !derivatives) return; + + Atom* a = NULL; + Element* e = NULL; +#ifdef _OPENMP + #pragma omp parallel for private (a, e) +#endif + for (size_t i = 0; i < structure.atoms.size(); ++i) + { + // Pointer to atom. + a = &(structure.atoms.at(i)); + + // Skip calculation for individual atom if results are already saved. + if (a->hasSymmetryFunctionDerivatives) continue; + if (a->hasSymmetryFunctions && !derivatives) continue; + + // Inform atom if extra charge neuron is present in short-range NN. + if (nnpType == NNPType::SHORT_CHARGE_NN) a->useChargeNeuron = true; + + // Get element of atom and set number of symmetry functions. + e = &(elements.at(a->element)); + a->numSymmetryFunctions = e->numSymmetryFunctions(); + if (derivatives) + { + a->numSymmetryFunctionDerivatives + = e->getSymmetryFunctionNumTable(); + } +#ifndef N2P2_NO_SF_CACHE + a->cacheSizePerElement = e->getCacheSizes(); +#endif + +#ifndef N2P2_NO_NEIGH_CHECK + // Check if atom has low number of neighbors. + size_t numNeighbors = a->getNumNeighbors( + minCutoffRadius.at(e->getIndex())); + if (numNeighbors < minNeighbors.at(e->getIndex())) + { + log << strpr("WARNING: Structure %6zu Atom %6zu : %zu " + "neighbors.\n", + a->indexStructure, + a->index, + numNeighbors); + } +#endif + + // Allocate symmetry function data vectors in atom. + a->allocate(derivatives); + + // Calculate symmetry functions (and derivatives). + e->calculateSymmetryFunctions(*a, derivatives); + + // Remember that symmetry functions of this atom have been calculated. + a->hasSymmetryFunctions = true; + if (derivatives) a->hasSymmetryFunctionDerivatives = true; + } + + // If requested, check extrapolation warnings or update statistics. + // Needed to shift this out of the loop above to make it thread-safe. + if (checkExtrapolationWarnings) + { + for (size_t i = 0; i < structure.atoms.size(); ++i) + { + a = &(structure.atoms.at(i)); + e = &(elements.at(a->element)); + e->updateSymmetryFunctionStatistics(*a); + } + } + + // Remember that symmetry functions of this structure have been calculated. + structure.hasSymmetryFunctions = true; + if (derivatives) structure.hasSymmetryFunctionDerivatives = true; + + return; +} + +void Mode::calculateSymmetryFunctionGroups(Structure& structure, + bool const derivatives) +{ + // Skip calculation for whole structure if results are already saved. + if (structure.hasSymmetryFunctionDerivatives) return; + if (structure.hasSymmetryFunctions && !derivatives) return; + + Atom* a = NULL; + Element* e = NULL; +#ifdef _OPENMP + #pragma omp parallel for private (a, e) +#endif + for (size_t i = 0; i < structure.atoms.size(); ++i) + { + // Pointer to atom. + a = &(structure.atoms.at(i)); + + // Skip calculation for individual atom if results are already saved. + if (a->hasSymmetryFunctionDerivatives) continue; + if (a->hasSymmetryFunctions && !derivatives) continue; + + // Inform atom if extra charge neuron is present in short-range NN. + if (nnpType == NNPType::SHORT_CHARGE_NN) a->useChargeNeuron = true; + + // Get element of atom and set number of symmetry functions. + e = &(elements.at(a->element)); + a->numSymmetryFunctions = e->numSymmetryFunctions(); + if (derivatives) + { + a->numSymmetryFunctionDerivatives + = e->getSymmetryFunctionNumTable(); + } +#ifndef N2P2_NO_SF_CACHE + a->cacheSizePerElement = e->getCacheSizes(); +#endif + +#ifndef N2P2_NO_NEIGH_CHECK + // Check if atom has low number of neighbors. + size_t numNeighbors = a->getNumNeighbors( + minCutoffRadius.at(e->getIndex())); + if (numNeighbors < minNeighbors.at(e->getIndex())) + { + log << strpr("WARNING: Structure %6zu Atom %6zu : %zu " + "neighbors.\n", + a->indexStructure, + a->index, + numNeighbors); + } +#endif + + // Allocate symmetry function data vectors in atom. + a->allocate(derivatives); + + // Calculate symmetry functions (and derivatives). + e->calculateSymmetryFunctionGroups(*a, derivatives); + + // Remember that symmetry functions of this atom have been calculated. + a->hasSymmetryFunctions = true; + if (derivatives) a->hasSymmetryFunctionDerivatives = true; + } + + // If requested, check extrapolation warnings or update statistics. + // Needed to shift this out of the loop above to make it thread-safe. + if (checkExtrapolationWarnings) + { + for (size_t i = 0; i < structure.atoms.size(); ++i) + { + a = &(structure.atoms.at(i)); + e = &(elements.at(a->element)); + e->updateSymmetryFunctionStatistics(*a); + } + } + + // Remember that symmetry functions of this structure have been calculated. + structure.hasSymmetryFunctions = true; + if (derivatives) structure.hasSymmetryFunctionDerivatives = true; + + return; +} + +void Mode::calculateAtomicNeuralNetworks(Structure& structure, + bool const derivatives) +{ + if (nnpType == NNPType::SHORT_ONLY) + { + for (vector::iterator it = structure.atoms.begin(); + it != structure.atoms.end(); ++it) + { + NeuralNetwork& nn = elements.at(it->element) + .neuralNetworks.at("short"); + nn.setInput(&((it->G).front())); + nn.propagate(); + if (derivatives) + { + nn.calculateDEdG(&((it->dEdG).front())); + } + nn.getOutput(&(it->energy)); + } + } + else if (nnpType == NNPType::SHORT_CHARGE_NN) + { + for (vector::iterator it = structure.atoms.begin(); + it != structure.atoms.end(); ++it) + { + // First the charge NN. + NeuralNetwork& nnCharge = elements.at(it->element) + .neuralNetworks.at("charge"); + nnCharge.setInput(&((it->G).front())); + nnCharge.propagate(); + if (derivatives) + { + nnCharge.calculateDEdG(&((it->dQdG).front())); + } + nnCharge.getOutput(&(it->charge)); + + // Now the short-range NN (have to set input neurons individually). + NeuralNetwork& nnShort = elements.at(it->element) + .neuralNetworks.at("short"); + for (size_t i = 0; i < it->G.size(); ++i) + { + nnShort.setInput(i, it->G.at(i)); + } + // Set additional charge neuron. + nnShort.setInput(it->G.size(), it->charge); + nnShort.propagate(); + if (derivatives) + { + nnShort.calculateDEdG(&((it->dEdG).front())); + } + nnShort.getOutput(&(it->energy)); + } + } + + return; +} + +void Mode::calculateEnergy(Structure& structure) const +{ + // Loop over all atoms and add atomic contributions to total energy. + structure.energy = 0.0; + for (vector::iterator it = structure.atoms.begin(); + it != structure.atoms.end(); ++it) + { + structure.energy += it->energy; + } + + return; +} + +void Mode::calculateCharge(Structure& structure) const +{ + // Loop over all atoms and add atomic charge contributions to total charge. + structure.charge = 0.0; + for (vector::iterator it = structure.atoms.begin(); + it != structure.atoms.end(); ++it) + { + structure.charge += it->charge; + } + + return; +} + +void Mode::calculateForces(Structure& structure) const +{ + Atom* ai = NULL; + // Loop over all atoms, center atom i (ai). +#ifdef _OPENMP + #pragma omp parallel for private(ai) +#endif + for (size_t i = 0; i < structure.atoms.size(); ++i) + { + // Set pointer to atom. + ai = &(structure.atoms.at(i)); + + // Reset forces. + ai->f[0] = 0.0; + ai->f[1] = 0.0; + ai->f[2] = 0.0; + + // First add force contributions from atom i itself (gradient of + // atomic energy E_i). + for (size_t j = 0; j < ai->numSymmetryFunctions; ++j) + { + ai->f -= ai->dEdG.at(j) * ai->dGdr.at(j); + } + + // Now loop over all neighbor atoms j of atom i. These may hold + // non-zero derivatives of their symmetry functions with respect to + // atom i's coordinates. Some atoms may appear multiple times in the + // neighbor list because of periodic boundary conditions. To avoid + // that the same contributions are added multiple times use the + // "unique neighbor" list. This list contains also the central atom + // index as first entry and hence also adds contributions of periodic + // images of the central atom (happens when cutoff radii larger than + // cell vector lengths are used). + for (vector::const_iterator it = ai->neighborsUnique.begin(); + it != ai->neighborsUnique.end(); ++it) + { + // Define shortcut for atom j (aj). + Atom& aj = structure.atoms.at(*it); +#ifndef N2P2_FULL_SFD_MEMORY + vector > const& tableFull + = elements.at(aj.element).getSymmetryFunctionTable(); +#endif + // Loop over atom j's neighbors (n), atom i should be one of them. + for (vector::const_iterator n = + aj.neighbors.begin(); n != aj.neighbors.end(); ++n) + { + // If atom j's neighbor is atom i add force contributions. + if (n->index == ai->index) + { +#ifndef N2P2_FULL_SFD_MEMORY + vector const& table = tableFull.at(n->element); + for (size_t j = 0; j < n->dGdr.size(); ++j) + { + ai->f -= aj.dEdG.at(table.at(j)) * n->dGdr.at(j); + } +#else + for (size_t j = 0; j < aj.numSymmetryFunctions; ++j) + { + ai->f -= aj.dEdG.at(j) * n->dGdr.at(j); + } +#endif + } + } + } + } + + return; +} + +void Mode::addEnergyOffset(Structure& structure, bool ref) +{ + for (size_t i = 0; i < numElements; ++i) + { + if (ref) + { + structure.energyRef += structure.numAtomsPerElement.at(i) + * elements.at(i).getAtomicEnergyOffset(); + } + else + { + structure.energy += structure.numAtomsPerElement.at(i) + * elements.at(i).getAtomicEnergyOffset(); + } + } + + return; +} + +void Mode::removeEnergyOffset(Structure& structure, bool ref) +{ + for (size_t i = 0; i < numElements; ++i) + { + if (ref) + { + structure.energyRef -= structure.numAtomsPerElement.at(i) + * elements.at(i).getAtomicEnergyOffset(); + } + else + { + structure.energy -= structure.numAtomsPerElement.at(i) + * elements.at(i).getAtomicEnergyOffset(); + } + } + + return; +} + +double Mode::getEnergyOffset(Structure const& structure) const +{ + double result = 0.0; + + for (size_t i = 0; i < numElements; ++i) + { + result += structure.numAtomsPerElement.at(i) + * elements.at(i).getAtomicEnergyOffset(); + } + + return result; +} + +double Mode::getEnergyWithOffset(Structure const& structure, bool ref) const +{ + double result; + if (ref) result = structure.energyRef; + else result = structure.energy; + + for (size_t i = 0; i < numElements; ++i) + { + result += structure.numAtomsPerElement.at(i) + * elements.at(i).getAtomicEnergyOffset(); + } + + return result; +} + +double Mode::normalized(string const& property, double value) const +{ + if (property == "energy") return value * convEnergy; + else if (property == "force") return value * convEnergy / convLength; + else throw runtime_error("ERROR: Unknown property to convert to " + "normalized units.\n"); +} + +double Mode::normalizedEnergy(Structure const& structure, bool ref) const +{ + if (ref) + { + return (structure.energyRef - structure.numAtoms * meanEnergy) + * convEnergy; + } + else + { + return (structure.energy - structure.numAtoms * meanEnergy) + * convEnergy; + } +} + +double Mode::physical(string const& property, double value) const +{ + if (property == "energy") return value / convEnergy; + else if (property == "force") return value * convLength / convEnergy; + else throw runtime_error("ERROR: Unknown property to convert to physical " + "units.\n"); +} + +double Mode::physicalEnergy(Structure const& structure, bool ref) const +{ + if (ref) + { + return structure.energyRef / convEnergy + structure.numAtoms + * meanEnergy; + } + else + { + return structure.energy / convEnergy + structure.numAtoms * meanEnergy; + } +} + +void Mode::convertToNormalizedUnits(Structure& structure) const +{ + structure.toNormalizedUnits(meanEnergy, convEnergy, convLength); + + return; +} + +void Mode::convertToPhysicalUnits(Structure& structure) const +{ + structure.toPhysicalUnits(meanEnergy, convEnergy, convLength); + + return; +} + +void Mode::resetExtrapolationWarnings() +{ + for (vector::iterator it = elements.begin(); + it != elements.end(); ++it) + { + it->statistics.resetExtrapolationWarnings(); + } + + return; +} + +size_t Mode::getNumExtrapolationWarnings() const +{ + size_t numExtrapolationWarnings = 0; + + for (vector::const_iterator it = elements.begin(); + it != elements.end(); ++it) + { + numExtrapolationWarnings += + it->statistics.countExtrapolationWarnings(); + } + + return numExtrapolationWarnings; +} + +vector Mode::getNumSymmetryFunctions() const +{ + vector v; + + for (vector::const_iterator it = elements.begin(); + it != elements.end(); ++it) + { + v.push_back(it->numSymmetryFunctions()); + } + + return v; +} + +bool Mode::settingsKeywordExists(std::string const& keyword) const +{ + return settings.keywordExists(keyword); +} + +string Mode::settingsGetValue(std::string const& keyword) const +{ + return settings.getValue(keyword); +} + + +void Mode::writePrunedSettingsFile(vector prune, string fileName) const +{ + ofstream file(fileName.c_str()); + vector settingsLines = settings.getSettingsLines(); + for (size_t i = 0; i < settingsLines.size(); ++i) + { + if (find(prune.begin(), prune.end(), i) != prune.end()) + { + file << "# "; + } + file << settingsLines.at(i) << '\n'; + } + file.close(); + + return; +} + +void Mode::writeSettingsFile(ofstream* const& file) const +{ + settings.writeSettingsFile(file); + + return; +} + +vector Mode::pruneSymmetryFunctionsRange(double threshold) +{ + vector prune; + + // Check if symmetry functions have low range. + for (vector::const_iterator it = elements.begin(); + it != elements.end(); ++it) + { + for (size_t i = 0; i < it->numSymmetryFunctions(); ++i) + { + SymFnc const& s = it->getSymmetryFunction(i); + if (fabs(s.getGmax() - s.getGmin()) < threshold) + { + prune.push_back(it->getSymmetryFunction(i).getLineNumber()); + } + } + } + + return prune; +} + +vector Mode::pruneSymmetryFunctionsSensitivity( + double threshold, + vector > sensitivity) +{ + vector prune; + + for (size_t i = 0; i < numElements; ++i) + { + for (size_t j = 0; j < elements.at(i).numSymmetryFunctions(); ++j) + { + if (sensitivity.at(i).at(j) < threshold) + { + prune.push_back( + elements.at(i).getSymmetryFunction(j).getLineNumber()); + } + } + } + + return prune; +} + +void Mode::readNeuralNetworkWeights(string const& type, + string const& fileNameFormat) +{ + string s = ""; + if (type == "short" ) s = "short NN"; + else if (type == "charge") s = "charge NN"; + else + { + throw runtime_error("ERROR: Unknown neural network type.\n"); + } + + for (vector::iterator it = elements.begin(); + it != elements.end(); ++it) + { + string fileName = strpr(fileNameFormat.c_str(), + it->getAtomicNumber()); + log << strpr("Setting %s weights for element %2s from file: %s\n", + s.c_str(), + it->getSymbol().c_str(), + fileName.c_str()); + vector weights = readColumnsFromFile(fileName, + vector(1, 0) + ).at(0); + NeuralNetwork& nn = it->neuralNetworks.at(type); + nn.setConnections(&(weights.front())); + } + + return; +} diff --git a/src/libnnp/version.h b/src/libnnp/version.h index 31bbeabbd6..ae5a161645 100644 --- a/src/libnnp/version.h +++ b/src/libnnp/version.h @@ -18,8 +18,8 @@ #define VERSION_H #define N2P2_VERSION "v2.2.0" -#define N2P2_GIT_VERSION "" -#define N2P2_GIT_REV "" -#define N2P2_GIT_BRANCH "" +#define N2P2_GIT_VERSION "539576b" +#define N2P2_GIT_REV "539576bbe3d2152ad8fcb8ec4fcd7934fd1a2472" +#define N2P2_GIT_BRANCH "ct_icos_hardcode" #endif From 9d8c8d0cfae379d495827f1f751efdbaeb89b19a Mon Sep 17 00:00:00 2001 From: Yantao Xia Date: Tue, 17 Jan 2023 17:10:30 -0500 Subject: [PATCH 02/10] Added inner cutoff to symmetry function groups --- bin/nnp-predict | Bin 0 -> 831424 bytes src/CutoffFunction.cpp | 281 ----- src/CutoffFunction.h | 250 ----- src/Mode.cpp | 1733 ------------------------------- src/application/nnp-predict | Bin 0 -> 831424 bytes src/libnnp/CutoffFunction.cpp | 81 ++ src/libnnp/CutoffFunction.h | 22 +- src/libnnp/Element.cpp | 18 + src/libnnp/Element.h | 11 + src/libnnp/Mode.cpp 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"CutoffFunction.h" -#include -#include // cos, sin, tanh, exp, pow -#include // std::numeric_limits - -using namespace std; -using namespace nnp; - -double const CutoffFunction::PI = 4.0 * atan(1.0); -double const CutoffFunction::PI_2 = 2.0 * atan(1.0); -double const CutoffFunction::E = exp(1.0); -double const CutoffFunction::TANH_PRE = pow((E + 1 / E) / (E - 1 / E), 3); - -CutoffFunction::CutoffFunction() : cutoffType(CT_HARD ), - rc (0.0 ), - rcinv (0.0 ), - rci (0.0 ), - alpha (0.0 ), - iw (0.0 ), - fPtr (&CutoffFunction:: fHARD), - dfPtr (&CutoffFunction:: dfHARD), - fdfPtr (&CutoffFunction::fdfHARD) -{ -} - -void CutoffFunction::setCutoffType(CutoffType const cutoffType) -{ - this->cutoffType = cutoffType; - - if (cutoffType == CT_HARD) - { - fPtr = &CutoffFunction:: fHARD; - dfPtr = &CutoffFunction:: dfHARD; - fdfPtr = &CutoffFunction::fdfHARD; - } - else if (cutoffType == CT_COS) - { - fPtr = &CutoffFunction:: fCOS; - dfPtr = &CutoffFunction:: dfCOS; - fdfPtr = &CutoffFunction::fdfCOS; - } - else if (cutoffType == CT_TANHU) - { - fPtr = &CutoffFunction:: fTANHU; - dfPtr = &CutoffFunction:: dfTANHU; - fdfPtr = &CutoffFunction::fdfTANHU; - } - else if (cutoffType == CT_TANH) - { - fPtr = &CutoffFunction:: fTANH; - dfPtr = &CutoffFunction:: dfTANH; - fdfPtr = &CutoffFunction::fdfTANH; - } - else if (cutoffType == CT_POLY1 || - cutoffType == CT_POLY2 || - cutoffType == CT_POLY3 || - cutoffType == CT_POLY4 || - cutoffType == CT_EXP) - { - using CFT = CoreFunction::Type; - if (cutoffType == CT_POLY1) core.setType(CFT::POLY1); - else if (cutoffType == CT_POLY2) core.setType(CFT::POLY2); - else if (cutoffType == CT_POLY3) core.setType(CFT::POLY3); - else if (cutoffType == CT_POLY4) core.setType(CFT::POLY4); - else if (cutoffType == CT_EXP) core.setType(CFT::EXP); - - fPtr = &CutoffFunction:: fCORE; - dfPtr = &CutoffFunction:: dfCORE; - fdfPtr = &CutoffFunction::fdfCORE; - } - else if (cutoffType == CT_ICOS) - { - fPtr = &CutoffFunction:: fICOS; - dfPtr = &CutoffFunction:: dfICOS; - fdfPtr = &CutoffFunction::fdfICOS; - } - - else - { - throw invalid_argument("ERROR: Unknown cutoff type.\n"); - } - - return; -} - -void CutoffFunction::setCutoffRadius(double const cutoffRadius) -{ - rc = cutoffRadius; - rcinv = 1.0 / cutoffRadius; - return; -} - -void CutoffFunction::setCutoffParameter(double const alpha) -{ - if (alpha < 0.0 || alpha >= 1.0) - { - throw invalid_argument("ERROR: 0 <= alpha < 1.0 is required.\n"); - } - this->alpha = alpha; - rci = rc * alpha; - iw = 1.0 / (rc - rci); - return; -} - -double CutoffFunction::fCOS(double r) const -{ - if (r < rci) return 1.0; - double const x = (r - rci) * iw; - return 0.5 * (cos(PI * x) + 1.0); -} - -double CutoffFunction::dfCOS(double r) const -{ - if (r < rci) return 0.0; - double const x = (r - rci) * iw; - return -PI_2 * iw * sin(PI * x); -} - -void CutoffFunction::fdfCOS(double r, double& fc, double& dfc) const -{ - if (r < rci) - { - fc = 1.0; - dfc = 0.0; - return; - } - double const x = (r - rci) * iw; - double const temp = cos(PI * x); - fc = 0.5 * (temp + 1.0); - dfc = -0.5 * iw * PI * sqrt(1.0 - temp * temp); - return; -} - -double CutoffFunction::fTANHU(double r) const -{ - double const temp = tanh(1.0 - r * rcinv); - return temp * temp * temp; -} - -double CutoffFunction::dfTANHU(double r) const -{ - double temp = tanh(1.0 - r * rcinv); - temp *= temp; - return 3.0 * temp * (temp - 1.0) * rcinv; -} - -void CutoffFunction::fdfTANHU(double r, double& fc, double& dfc) const -{ - double const temp = tanh(1.0 - r * rcinv); - double const temp2 = temp * temp; - fc = temp * temp2; - dfc = 3.0 * temp2 * (temp2 - 1.0) * rcinv; - return; -} - -double CutoffFunction::fTANH(double r) const -{ - double const temp = tanh(1.0 - r * rcinv); - return TANH_PRE * temp * temp * temp; -} - -double CutoffFunction::dfTANH(double r) const -{ - double temp = tanh(1.0 - r * rcinv); - temp *= temp; - return 3.0 * TANH_PRE * temp * (temp - 1.0) * rcinv; -} - -void CutoffFunction::fdfTANH(double r, double& fc, double& dfc) const -{ - double const temp = tanh(1.0 - r * rcinv); - double const temp2 = temp * temp; - fc = TANH_PRE * temp * temp2; - dfc = 3.0 * TANH_PRE * temp2 * (temp2 - 1.0) * rcinv; - return; -} - -double CutoffFunction::fCORE(double r) const -{ - if (r < rci) return 1.0; - double const x = (r - rci) * iw; - return core.f(x); -} - -double CutoffFunction::dfCORE(double r) const -{ - if (r < rci) return 0.0; - double const x = (r - rci) * iw; - return iw * core.df(x); -} - -void CutoffFunction::fdfCORE(double r, double& fc, double& dfc) const -{ - if (r < rci) - { - fc = 1.0; - dfc = 0.0; - return; - } - double const x = (r - rci) * iw; - core.fdf(x, fc, dfc); - dfc *= iw; - return; -} - -double CutoffFunction::fICOS(double r) const -{ - double const rii = 1.7326502945032005; // conv_length = 2.8877504908386675E+00 - double const rio = 3.465300589006401; // want 0.6 - 1.2 A - if (r < rii) - return 0.0; - else if (r >= rii && r <= rio) { - double const x = (r - rii) / (rio - rii); - return 0.5 * (-cos(PI * x) + 1.0); - } - else if (r > rio && r < rci) - return 1.0; - else { - double const x = (r - rci) / (rc - rci); - return 0.5 * (cos(PI * x) + 1.0); - } -} - -double CutoffFunction::dfICOS(double r) const -{ - double const rii = 1.7326502945032005; // conv_length = 2.8877504908386675E+00 - double const rio = 3.465300589006401; // want 0.6 - 1.2 A - if (r < rii) - return 0.0; - else if (r >= rii && r <= rio) { - double const x = (r - rii) / (rio - rii); - return 0.5 * PI * sin(PI * x) / (rio - rii); - } - else if (r > rio && r < rci) - return 0.0; - else { - double const x = (r - rci) / (rc - rci); - return -0.5 * PI * cos(PI * x) / (rc - rci); - } -} - -void CutoffFunction::fdfICOS(double r, double& fc, double& dfc) const -{ - double const rii = 1.7326502945032005; // conv_length = 2.8877504908386675E+00 - double const rio = 3.465300589006401; // want 0.6 - 1.2 A - if (r < rii) { - fc = 0.0; - dfc = 0.0; - } - else if (r >= rii && r <= rio) { - double const x = (r - rii) / (rio - rii); - fc = 0.5 * (-cos(PI * x) + 1.0); - dfc = 0.5 * PI * sin(PI * x) / (rio - rii); - } - else if (r > rio && r < rci){ - fc = 1.0; - dfc = 0.0; - } - else if (r >= rci){ - double const x = (r - rci) / (rc - rci); - fc = 0.5 * (cos(PI * x) + 1.0); - dfc = -0.5 * PI * cos(PI * x) / (rc - rci); - } - return; -} diff --git a/src/CutoffFunction.h b/src/CutoffFunction.h deleted file mode 100644 index 5e3318026a..0000000000 --- a/src/CutoffFunction.h +++ /dev/null @@ -1,250 +0,0 @@ -// n2p2 - A neural network potential package -// Copyright (C) 2018 Andreas Singraber (University of Vienna) -// -// This program is free software: you can redistribute it and/or modify -// it under the terms of the GNU General Public License as published by -// the Free Software Foundation, either version 3 of the License, or -// (at your option) any later version. -// -// This program is distributed in the hope that it will be useful, -// but WITHOUT ANY WARRANTY; without even the implied warranty of -// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the -// GNU General Public License for more details. -// -// You should have received a copy of the GNU General Public License -// along with this program. If not, see . - -#ifndef CUTOFFFUNCTION_H -#define CUTOFFFUNCTION_H - -#include "CoreFunction.h" - -namespace nnp -{ - -class CutoffFunction -{ -public: - /** List of available cutoff function types. - * - * Most cutoff types allow the definition of an inner cutoff - * @f$ r_{ci} := \alpha \, r_c@f$. Then the cutoff is equal to @f$1@f$ up - * to the inner cutoff: - * - * @f$ f_c(r) = - * \begin{cases} - * 1, & \text{for } 0 \le r < r_{ci} \\ - * f(x), & \text{for } r_{ci} \le r < r_c \text{ where } - * x := \frac{r - r_{ci}}{r_c - r_{ci}} \\ - * 0 & \text{for } r \geq r_c - * \end{cases} @f$ - */ - enum CutoffType - { - /** @f$f(x) = 1@f$ - */ - CT_HARD, - /** @f$f(x) = \frac{1}{2} \left[ \cos (\pi x) + 1\right] @f$ - */ - CT_COS, - /** @f$f_c(r) = \tanh^3 \left(1 - \frac{r}{r_c} \right) @f$ - */ - CT_TANHU, - /** @f$f_c(r) = c \tanh^3 \left(1 - \frac{r}{r_c} \right),\, - * f(0) = 1 @f$ - */ - CT_TANH, - /** @f$f(x) = e^{1 - \frac{1}{1 - x^2}}@f$ - */ - CT_EXP, - /** @f$f(x) = (2x - 3)x^2 + 1@f$ - */ - CT_POLY1, - /** @f$f(x) = ((15 - 6x)x - 10) x^3 + 1@f$ - */ - CT_POLY2, - /** @f$f(x) = (x(x(20x - 70) + 84) - 35)x^4 + 1@f$ - */ - CT_POLY3, - /** @f$f(x) = (x(x((315 - 70x)x - 540) + 420) - 126)x^5 + 1@f$ - */ - CT_POLY4, - /** @f$f(x) = 1/2(-\cos(2\pi x) + 1)@f$ - */ - CT_ICOS - }; - - /** Constructor, initializes to ´CT_HARD´. - */ - CutoffFunction(); - /** Set cutoff type. - * - * @param[in] cutoffType Type of cutoff used. - */ - void setCutoffType(CutoffType const cutoffType); - /** Getter for #cutoffType. - * - * @return CutoffType used. - */ - CutoffType getCutoffType() const; - /** Set cutoff radius. - * - * @param[in] cutoffRadius Cutoff radius @f$r_c@f$. - */ - void setCutoffRadius(double const cutoffRadius); - /** Getter for #rc. - * - * @return Cutoff radius used. - */ - double getCutoffRadius() const; - /** Set parameter for polynomial cutoff function (CT_POLY). - * - * @param[in] alpha Width parameter @f$\alpha@f$. - */ - void setCutoffParameter(double const alpha); - /** Getter for #alpha. - * - * @return Cutoff parameter used. - */ - double getCutoffParameter() const; - /** Cutoff function @f$f_c@f$. - * - * @param[in] r Distance. - * @return Cutoff function value. - */ - double f(double r) const; - /** Derivative of cutoff function @f$\frac{d f_c}{d r}@f$. - * - * @param[in] r Distance. - * @return Value of cutoff function derivative. - */ - double df(double r) const; - /** Calculate cutoff function @f$f_c@f$ and derivative - * @f$\frac{d f_c}{d r}@f$. - * - * @param[in] r Distance. - * @param[out] fc Cutoff function value. - * @param[out] dfc Value of cutoff function derivative. - */ - void fdf(double r, double& fc, double& dfc) const; - -private: - static double const PI; - static double const PI_2; - static double const E; - static double const TANH_PRE; - - /// Cutoff function type. - CutoffType cutoffType; - /// Outer cutoff radius @f$r_c@f$. - double rc; - /// Inverse cutoff radius @f$\frac{1}{r_c}@f$. - double rcinv; - /// Inner cutoff for cutoff function types which allow shifting. - double rci; - /// Cutoff function parameter for `CT_POLYn` and `CT_EXP` @f$\alpha@f$. - double alpha; - /// Inverse width of cutoff function @f$\frac{1}{r_c - r_{ci}}@f$. - double iw; - /// Core functions used by POLYN, if any. - CoreFunction core; - /// Function pointer to f. - double (CutoffFunction::*fPtr)(double r) const; - /// Function pointer to df. - double (CutoffFunction::*dfPtr)(double r) const; - /// Function pointer to fdf. - void (CutoffFunction::*fdfPtr)(double r, - double& fc, - double& dfc) const; - - // Individual cutoff functions. - double fHARD (double r) const; - double dfHARD (double r) const; - void fdfHARD (double r, double& fc, double& dfc) const; - - double fCOS (double r) const; - double dfCOS (double r) const; - void fdfCOS (double r, double& fc, double& dfc) const; - - double fTANHU(double r) const; - double dfTANHU(double r) const; - void fdfTANHU(double r, double& fc, double& dfc) const; - - double fTANH (double r) const; - double dfTANH (double r) const; - void fdfTANH (double r, double& fc, double& dfc) const; - - double fCORE (double r) const; - double dfCORE (double r) const; - void fdfCORE (double r, double& fc, double& dfc) const; - - double fICOS (double r) const; - double dfICOS (double r) const; - void fdfICOS (double r, double& fc, double& dfc) const; -}; - -////////////////////////////////// -// Inlined function definitions // -////////////////////////////////// - -inline CutoffFunction::CutoffType CutoffFunction::getCutoffType() const -{ - return cutoffType; -} - -inline double CutoffFunction::getCutoffRadius() const -{ - return rc; -} - -inline double CutoffFunction::getCutoffParameter() const -{ - return alpha; -} - -inline double CutoffFunction::f(double r) const -{ - if (r >= rc) return 0.0; - return (this->*fPtr)(r); -} - -inline double CutoffFunction::df(double r) const -{ - if (r >= rc) return 0.0; - return (this->*dfPtr)(r); -} - -inline void CutoffFunction::fdf(double r, double& fc, double& dfc) const -{ - if (r >= rc) - { - fc = 0.0; - dfc = 0.0; - return; - } - (this->*fdfPtr)(r, fc, dfc); - return; -} - -inline double CutoffFunction::fHARD(double /*r*/) const -{ - return 1.0; -} - -inline double CutoffFunction::dfHARD(double /*r*/) const -{ - return 0.0; -} - -inline void CutoffFunction::fdfHARD(double /*r*/, - double& fc, - double& dfc) const -{ - fc = 1.0; - dfc = 0.0; - return; -} - -} - -#endif diff --git a/src/Mode.cpp b/src/Mode.cpp deleted file mode 100644 index 992f34b830..0000000000 --- a/src/Mode.cpp +++ /dev/null @@ -1,1733 +0,0 @@ -// n2p2 - A neural network potential package -// Copyright (C) 2018 Andreas Singraber (University of Vienna) -// -// This program is free software: you can redistribute it and/or modify -// it under the terms of the GNU General Public License as published by -// the Free Software Foundation, either version 3 of the License, or -// (at your option) any later version. -// -// This program is distributed in the hope that it will be useful, -// but WITHOUT ANY WARRANTY; without even the implied warranty of -// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the -// GNU General Public License for more details. -// -// You should have received a copy of the GNU General Public License -// along with this program. If not, see . - -#include "Mode.h" -#include "NeuralNetwork.h" -#include "utility.h" -#include "version.h" -#ifdef _OPENMP -#include -#endif -#include // std::min, std::max, std::remove_if -#include // atoi, atof -#include // std::ifstream -#ifndef N2P2_NO_SF_CACHE -#include // std::multimap -#endif -#include // std::numeric_limits -#include // std::runtime_error -#include // std::piecewise_construct, std::forward_as_tuple - -using namespace std; -using namespace nnp; - -Mode::Mode() : nnpType (NNPType::SHORT_ONLY), - normalize (false ), - checkExtrapolationWarnings(false ), - useChargeNN (false ), - numElements (0 ), - maxCutoffRadius (0.0 ), - cutoffAlpha (0.0 ), - meanEnergy (0.0 ), - convEnergy (1.0 ), - convLength (1.0 ) -{ -} - -void Mode::initialize() -{ - log << "\n"; - log << "*****************************************" - "**************************************\n"; - log << "\n"; - log << "WELCOME TO n²p², A SOFTWARE PACKAGE FOR NEURAL NETWORK " - "POTENTIALS!\n"; - log << "-------------------------------------------------------" - "-----------\n"; - log << "\n"; - log << "n²p² version (from git): " N2P2_GIT_VERSION "\n"; - log << " (version.h): " N2P2_VERSION "\n"; - log << "------------------------------------------------------------\n"; - log << "Git branch : " N2P2_GIT_BRANCH "\n"; - log << "Git revision : " N2P2_GIT_REV "\n"; - log << "Compile date/time : " __DATE__ " " __TIME__ "\n"; - log << "------------------------------------------------------------\n"; - log << "\n"; - log << "Features/Flags:\n"; - log << "------------------------------------------------------------\n"; - log << "Symmetry function groups : "; -#ifndef N2P2_NO_SF_GROUPS - log << "enabled\n"; -#else - log << "disabled\n"; -#endif - log << "Symmetry function cache : "; -#ifndef N2P2_NO_SF_CACHE - log << "enabled\n"; -#else - log << "disabled\n"; -#endif - log << "Timing function available : "; -#ifndef N2P2_NO_TIME - log << "available\n"; -#else - log << "disabled\n"; -#endif - log << "Asymmetric polynomial SFs : "; -#ifndef N2P2_NO_ASYM_POLY - log << "available\n"; -#else - log << "disabled\n"; -#endif - log << "SF low neighbor number check : "; -#ifndef N2P2_NO_NEIGH_CHECK - log << "enabled\n"; -#else - log << "disabled\n"; -#endif - log << "SF derivative memory layout : "; -#ifndef N2P2_FULL_SFD_MEMORY - log << "reduced\n"; -#else - log << "full\n"; -#endif - log << "MPI explicitly disabled : "; -#ifndef N2P2_NO_MPI - log << "no\n"; -#else - log << "yes\n"; -#endif -#ifdef _OPENMP - log << strpr("OpenMP threads : %d\n", omp_get_max_threads()); -#endif - log << "------------------------------------------------------------\n"; - log << "\n"; - - log << "Please cite the following papers when publishing results " - "obtained with n²p²:\n"; - log << "-----------------------------------------" - "--------------------------------------\n"; - log << " * General citation for n²p² and the LAMMPS interface:\n"; - log << "\n"; - log << " Singraber, A.; Behler, J.; Dellago, C.\n"; - log << " Library-Based LAMMPS Implementation of High-Dimensional\n"; - log << " Neural Network Potentials.\n"; - log << " J. Chem. Theory Comput. 2019 15 (3), 1827–1840.\n"; - log << " https://doi.org/10.1021/acs.jctc.8b00770\n"; - log << "-----------------------------------------" - "--------------------------------------\n"; - log << " * Additionally, if you use the NNP training features of n²p²:\n"; - log << "\n"; - log << " Singraber, A.; Morawietz, T.; Behler, J.; Dellago, C.\n"; - log << " Parallel Multistream Training of High-Dimensional Neural\n"; - log << " Network Potentials.\n"; - log << " J. Chem. Theory Comput. 2019, 15 (5), 3075–3092.\n"; - log << " https://doi.org/10.1021/acs.jctc.8b01092\n"; - log << "-----------------------------------------" - "--------------------------------------\n"; - log << " * Additionally, if polynomial symmetry functions are used:\n"; - log << "\n"; - log << " Bircher, M. P.; Singraber, A.; Dellago, C.\n"; - log << " Improved Description of Atomic Environments Using Low-Cost\n"; - log << " Polynomial Functions with Compact Support.\n"; - log << " arXiv:2010.14414 [cond-mat, physics:physics] 2020.\n"; - log << " https://arxiv.org/abs/2010.14414\n"; - - - log << "*****************************************" - "**************************************\n"; - - return; -} - -void Mode::loadSettingsFile(string const& fileName) -{ - log << "\n"; - log << "*** SETUP: SETTINGS FILE ****************" - "**************************************\n"; - log << "\n"; - - size_t numCriticalProblems = settings.loadFile(fileName); - log << settings.info(); - if (numCriticalProblems > 0) - { - throw runtime_error(strpr("ERROR: %zu critical problem(s) were found " - "in settings file.\n", numCriticalProblems)); - } - - if (settings.keywordExists("nnp_type")) - { - nnpType = (NNPType)atoi(settings["nnp_type"].c_str()); - } - - if (nnpType == NNPType::SHORT_ONLY) - { - log << "This settings file defines a short-range only NNP.\n"; - } - else if (nnpType == NNPType::SHORT_CHARGE_NN) - { - log << "This settings file defines a short-range NNP with additional " - "charge NN (method by M. Bircher).\n"; - useChargeNN = true; - } - else - { - throw runtime_error("ERROR: Unknown NNP type.\n"); - } - - log << "*****************************************" - "**************************************\n"; - - return; -} - -void Mode::setupGeneric(bool skipNormalize) -{ - if (!skipNormalize) setupNormalization(); - setupElementMap(); - setupElements(); - setupCutoff(); - setupSymmetryFunctions(); -#ifndef N2P2_FULL_SFD_MEMORY - setupSymmetryFunctionMemory(false); -#endif -#ifndef N2P2_NO_SF_CACHE - setupSymmetryFunctionCache(); -#endif -#ifndef N2P2_NO_SF_GROUPS - setupSymmetryFunctionGroups(); -#endif - setupNeuralNetwork(); - - return; -} - -void Mode::setupNormalization(bool standalone) -{ - if (standalone) - { - log << "\n"; - log << "*** SETUP: NORMALIZATION ****************" - "**************************************\n"; - log << "\n"; - } - - if (settings.keywordExists("mean_energy") && - settings.keywordExists("conv_energy") && - settings.keywordExists("conv_length")) - { - normalize = true; - meanEnergy = atof(settings["mean_energy"].c_str()); - convEnergy = atof(settings["conv_energy"].c_str()); - convLength = atof(settings["conv_length"].c_str()); - log << "Data set normalization is used.\n"; - log << strpr("Mean energy per atom : %24.16E\n", meanEnergy); - log << strpr("Conversion factor energy : %24.16E\n", convEnergy); - log << strpr("Conversion factor length : %24.16E\n", convLength); - if (settings.keywordExists("atom_energy")) - { - log << "\n"; - log << "Atomic energy offsets are used in addition to" - " data set normalization.\n"; - log << "Offsets will be subtracted from reference energies BEFORE" - " normalization is applied.\n"; - } - } - else if ((!settings.keywordExists("mean_energy")) && - (!settings.keywordExists("conv_energy")) && - (!settings.keywordExists("conv_length"))) - { - normalize = false; - log << "Data set normalization is not used.\n"; - } - else - { - throw runtime_error("ERROR: Incorrect usage of normalization" - " keywords.\n" - " Use all or none of \"mean_energy\", " - "\"conv_energy\" and \"conv_length\".\n"); - } - - if (standalone) - { - log << "*****************************************" - "**************************************\n"; - } - - return; -} - -void Mode::setupElementMap() -{ - log << "\n"; - log << "*** SETUP: ELEMENT MAP ******************" - "**************************************\n"; - log << "\n"; - - elementMap.registerElements(settings["elements"]); - log << strpr("Number of element strings found: %d\n", elementMap.size()); - for (size_t i = 0; i < elementMap.size(); ++i) - { - log << strpr("Element %2zu: %2s (%3zu)\n", i, elementMap[i].c_str(), - elementMap.atomicNumber(i)); - } - - log << "*****************************************" - "**************************************\n"; - - return; -} - -void Mode::setupElements() -{ - log << "\n"; - log << "*** SETUP: ELEMENTS *********************" - "**************************************\n"; - log << "\n"; - - numElements = (size_t)atoi(settings["number_of_elements"].c_str()); - if (numElements != elementMap.size()) - { - throw runtime_error("ERROR: Inconsistent number of elements.\n"); - } - log << strpr("Number of elements is consistent: %zu\n", numElements); - - for (size_t i = 0; i < numElements; ++i) - { - elements.push_back(Element(i, elementMap)); - } - - if (settings.keywordExists("atom_energy")) - { - Settings::KeyRange r = settings.getValues("atom_energy"); - for (Settings::KeyMap::const_iterator it = r.first; - it != r.second; ++it) - { - vector args = split(reduce(it->second.first)); - size_t element = elementMap[args.at(0)]; - elements.at(element). - setAtomicEnergyOffset(atof(args.at(1).c_str())); - } - } - log << "Atomic energy offsets per element:\n"; - for (size_t i = 0; i < elementMap.size(); ++i) - { - log << strpr("Element %2zu: %16.8E\n", - i, elements.at(i).getAtomicEnergyOffset()); - } - - log << "Energy offsets are automatically subtracted from reference " - "energies.\n"; - log << "*****************************************" - "**************************************\n"; - - return; -} - -void Mode::setupCutoff() -{ - log << "\n"; - log << "*** SETUP: CUTOFF FUNCTIONS *************" - "**************************************\n"; - log << "\n"; - - vector args = split(settings["cutoff_type"]); - - cutoffType = (CutoffFunction::CutoffType) atoi(args.at(0).c_str()); - if (args.size() > 1) - { - cutoffAlpha = atof(args.at(1).c_str()); - if (0.0 < cutoffAlpha && cutoffAlpha >= 1.0) - { - throw invalid_argument("ERROR: 0 <= alpha < 1.0 is required.\n"); - } - } - log << strpr("Parameter alpha for inner cutoff: %f\n", cutoffAlpha); - log << "Inner cutoff = Symmetry function cutoff * alpha\n"; - - log << "Equal cutoff function type for all symmetry functions:\n"; - if (cutoffType == CutoffFunction::CT_COS) - { - log << strpr("CutoffFunction::CT_COS (%d)\n", cutoffType); - log << "x := (r - rc * alpha) / (rc - rc * alpha)\n"; - log << "f(x) = 1/2 * (cos(pi*x) + 1)\n"; - } - else if (cutoffType == CutoffFunction::CT_TANHU) - { - log << strpr("CutoffFunction::CT_TANHU (%d)\n", cutoffType); - log << "f(r) = tanh^3(1 - r/rc)\n"; - if (cutoffAlpha > 0.0) - { - log << "WARNING: Inner cutoff parameter not used in combination" - " with this cutoff function.\n"; - } - } - else if (cutoffType == CutoffFunction::CT_TANH) - { - log << strpr("CutoffFunction::CT_TANH (%d)\n", cutoffType); - log << "f(r) = c * tanh^3(1 - r/rc), f(0) = 1\n"; - if (cutoffAlpha > 0.0) - { - log << "WARNING: Inner cutoff parameter not used in combination" - " with this cutoff function.\n"; - } - } - else if (cutoffType == CutoffFunction::CT_POLY1) - { - log << strpr("CutoffFunction::CT_POLY1 (%d)\n", cutoffType); - log << "x := (r - rc * alpha) / (rc - rc * alpha)\n"; - log << "f(x) = (2x - 3)x^2 + 1\n"; - } - else if (cutoffType == CutoffFunction::CT_POLY2) - { - log << strpr("CutoffFunction::CT_POLY2 (%d)\n", cutoffType); - log << "x := (r - rc * alpha) / (rc - rc * alpha)\n"; - log << "f(x) = ((15 - 6x)x - 10)x^3 + 1\n"; - } - else if (cutoffType == CutoffFunction::CT_POLY3) - { - log << strpr("CutoffFunction::CT_POLY3 (%d)\n", cutoffType); - log << "x := (r - rc * alpha) / (rc - rc * alpha)\n"; - log << "f(x) = (x(x(20x - 70) + 84) - 35)x^4 + 1\n"; - } - else if (cutoffType == CutoffFunction::CT_POLY4) - { - log << strpr("CutoffFunction::CT_POLY4 (%d)\n", cutoffType); - log << "x := (r - rc * alpha) / (rc - rc * alpha)\n"; - log << "f(x) = (x(x((315 - 70x)x - 540) + 420) - 126)x^5 + 1\n"; - } - else if (cutoffType == CutoffFunction::CT_EXP) - { - log << strpr("CutoffFunction::CT_EXP (%d)\n", cutoffType); - log << "x := (r - rc * alpha) / (rc - rc * alpha)\n"; - log << "f(x) = exp(-1 / 1 - x^2)\n"; - } - else if (cutoffType == CutoffFunction::CT_HARD) - { - log << strpr("CutoffFunction::CT_HARD (%d)\n", cutoffType); - log << "f(r) = 1\n"; - log << "WARNING: Hard cutoff used!\n"; - } - else if (cutoffType == CutoffFunction::CT_ICOS) - { - log << strpr("CutoffFunction::CT_ICOS (%d)\n", cutoffType); - log << "x := (r - rc * alpha) / (rc - rc * alpha)\n"; - log << "f(x) = 1/2 * (-cos(2*pi*x) + 1)\n"; - } - else - { - throw invalid_argument("ERROR: Unknown cutoff type.\n"); - } - - log << "*****************************************" - "**************************************\n"; - - return; -} - -void Mode::setupSymmetryFunctions() -{ - log << "\n"; - log << "*** SETUP: SYMMETRY FUNCTIONS ***********" - "**************************************\n"; - log << "\n"; - - Settings::KeyRange r = settings.getValues("symfunction_short"); - for (Settings::KeyMap::const_iterator it = r.first; it != r.second; ++it) - { - vector args = split(reduce(it->second.first)); - size_t element = elementMap[args.at(0)]; - - elements.at(element).addSymmetryFunction(it->second.first, - it->second.second); - } - - log << "Abbreviations:\n"; - log << "--------------\n"; - log << "ind .... Symmetry function index.\n"; - log << "ec ..... Central atom element.\n"; - log << "tp ..... Symmetry function type.\n"; - log << "sbtp ... Symmetry function subtype (e.g. cutoff type).\n"; - log << "e1 ..... Neighbor 1 element.\n"; - log << "e2 ..... Neighbor 2 element.\n"; - log << "eta .... Gaussian width eta.\n"; - log << "rs/rl... Shift distance of Gaussian or left cutoff radius " - "for polynomial.\n"; - log << "angl.... Left cutoff angle for polynomial.\n"; - log << "angr.... Right cutoff angle for polynomial.\n"; - log << "la ..... Angle prefactor lambda.\n"; - log << "zeta ... Angle term exponent zeta.\n"; - log << "rc ..... Cutoff radius / right cutoff radius for polynomial.\n"; - log << "a ...... Free parameter alpha (e.g. cutoff alpha).\n"; - log << "ln ..... Line number in settings file.\n"; - log << "\n"; - maxCutoffRadius = 0.0; - for (vector::iterator it = elements.begin(); - it != elements.end(); ++it) - { - if (normalize) it->changeLengthUnitSymmetryFunctions(convLength); - it->sortSymmetryFunctions(); - maxCutoffRadius = max(it->getMaxCutoffRadius(), maxCutoffRadius); - it->setCutoffFunction(cutoffType, cutoffAlpha); - log << strpr("Short range atomic symmetry functions element %2s :\n", - it->getSymbol().c_str()); - log << "--------------------------------------------------" - "-----------------------------------------------\n"; - log << " ind ec tp sbtp e1 e2 eta rs/rl " - "rc angl angr la zeta a ln\n"; - log << "--------------------------------------------------" - "-----------------------------------------------\n"; - log << it->infoSymmetryFunctionParameters(); - log << "--------------------------------------------------" - "-----------------------------------------------\n"; - } - minNeighbors.clear(); - minNeighbors.resize(numElements, 0); - minCutoffRadius.clear(); - minCutoffRadius.resize(numElements, maxCutoffRadius); - for (size_t i = 0; i < numElements; ++i) - { - minNeighbors.at(i) = elements.at(i).getMinNeighbors(); - minCutoffRadius.at(i) = elements.at(i).getMinCutoffRadius(); - log << strpr("Minimum cutoff radius for element %2s: %f\n", - elements.at(i).getSymbol().c_str(), - minCutoffRadius.at(i) / convLength); - } - log << strpr("Maximum cutoff radius (global) : %f\n", - maxCutoffRadius / convLength); - - log << "*****************************************" - "**************************************\n"; - - return; -} - -void Mode::setupSymmetryFunctionScalingNone() -{ - log << "\n"; - log << "*** SETUP: SYMMETRY FUNCTION SCALING ****" - "**************************************\n"; - log << "\n"; - - log << "No scaling for symmetry functions.\n"; - for (vector::iterator it = elements.begin(); - it != elements.end(); ++it) - { - it->setScalingNone(); - } - - log << "*****************************************" - "**************************************\n"; - - return; -} - -void Mode::setupSymmetryFunctionScaling(string const& fileName) -{ - log << "\n"; - log << "*** SETUP: SYMMETRY FUNCTION SCALING ****" - "**************************************\n"; - log << "\n"; - - log << "Equal scaling type for all symmetry functions:\n"; - if ( ( settings.keywordExists("scale_symmetry_functions" )) - && (!settings.keywordExists("center_symmetry_functions"))) - { - scalingType = SymFnc::ST_SCALE; - log << strpr("Scaling type::ST_SCALE (%d)\n", scalingType); - log << "Gs = Smin + (Smax - Smin) * (G - Gmin) / (Gmax - Gmin)\n"; - } - else if ( (!settings.keywordExists("scale_symmetry_functions" )) - && ( settings.keywordExists("center_symmetry_functions"))) - { - scalingType = SymFnc::ST_CENTER; - log << strpr("Scaling type::ST_CENTER (%d)\n", scalingType); - log << "Gs = G - Gmean\n"; - } - else if ( ( settings.keywordExists("scale_symmetry_functions" )) - && ( settings.keywordExists("center_symmetry_functions"))) - { - scalingType = SymFnc::ST_SCALECENTER; - log << strpr("Scaling type::ST_SCALECENTER (%d)\n", scalingType); - log << "Gs = Smin + (Smax - Smin) * (G - Gmean) / (Gmax - Gmin)\n"; - } - else if (settings.keywordExists("scale_symmetry_functions_sigma")) - { - scalingType = SymFnc::ST_SCALESIGMA; - log << strpr("Scaling type::ST_SCALESIGMA (%d)\n", scalingType); - log << "Gs = Smin + (Smax - Smin) * (G - Gmean) / Gsigma\n"; - } - else - { - scalingType = SymFnc::ST_NONE; - log << strpr("Scaling type::ST_NONE (%d)\n", scalingType); - log << "Gs = G\n"; - log << "WARNING: No symmetry function scaling!\n"; - } - - double Smin = 0.0; - double Smax = 0.0; - if (scalingType == SymFnc::ST_SCALE || - scalingType == SymFnc::ST_SCALECENTER || - scalingType == SymFnc::ST_SCALESIGMA) - { - if (settings.keywordExists("scale_min_short")) - { - Smin = atof(settings["scale_min_short"].c_str()); - } - else - { - log << "WARNING: Keyword \"scale_min_short\" not found.\n"; - log << " Default value for Smin = 0.0.\n"; - Smin = 0.0; - } - - if (settings.keywordExists("scale_max_short")) - { - Smax = atof(settings["scale_max_short"].c_str()); - } - else - { - log << "WARNING: Keyword \"scale_max_short\" not found.\n"; - log << " Default value for Smax = 1.0.\n"; - Smax = 1.0; - } - - log << strpr("Smin = %f\n", Smin); - log << strpr("Smax = %f\n", Smax); - } - - log << strpr("Symmetry function scaling statistics from file: %s\n", - fileName.c_str()); - log << "-----------------------------------------" - "--------------------------------------\n"; - ifstream file; - file.open(fileName.c_str()); - if (!file.is_open()) - { - throw runtime_error("ERROR: Could not open file: \"" + fileName - + "\".\n"); - } - string line; - vector lines; - while (getline(file, line)) - { - if (line.at(0) != '#') lines.push_back(line); - } - file.close(); - - log << "\n"; - log << "Abbreviations:\n"; - log << "--------------\n"; - log << "ind ..... Symmetry function index.\n"; - log << "min ..... Minimum symmetry function value.\n"; - log << "max ..... Maximum symmetry function value.\n"; - log << "mean .... Mean symmetry function value.\n"; - log << "sigma ... Standard deviation of symmetry function values.\n"; - log << "sf ...... Scaling factor for derivatives.\n"; - log << "Smin .... Desired minimum scaled symmetry function value.\n"; - log << "Smax .... Desired maximum scaled symmetry function value.\n"; - log << "t ....... Scaling type.\n"; - log << "\n"; - for (vector::iterator it = elements.begin(); - it != elements.end(); ++it) - { - it->setScaling(scalingType, lines, Smin, Smax); - log << strpr("Scaling data for symmetry functions element %2s :\n", - it->getSymbol().c_str()); - log << "-----------------------------------------" - "--------------------------------------\n"; - log << " ind min max mean sigma sf Smin Smax t\n"; - log << "-----------------------------------------" - "--------------------------------------\n"; - log << it->infoSymmetryFunctionScaling(); - log << "-----------------------------------------" - "--------------------------------------\n"; - lines.erase(lines.begin(), lines.begin() + it->numSymmetryFunctions()); - } - - log << "*****************************************" - "**************************************\n"; - - return; -} - -void Mode::setupSymmetryFunctionGroups() -{ - log << "\n"; - log << "*** SETUP: SYMMETRY FUNCTION GROUPS *****" - "**************************************\n"; - log << "\n"; - - log << "Abbreviations:\n"; - log << "--------------\n"; - log << "ind .... Symmetry function index.\n"; - log << "ec ..... Central atom element.\n"; - log << "tp ..... Symmetry function type.\n"; - log << "sbtp ... Symmetry function subtype (e.g. cutoff type).\n"; - log << "e1 ..... Neighbor 1 element.\n"; - log << "e2 ..... Neighbor 2 element.\n"; - log << "eta .... Gaussian width eta.\n"; - log << "rs/rl... Shift distance of Gaussian or left cutoff radius " - "for polynomial.\n"; - log << "angl.... Left cutoff angle for polynomial.\n"; - log << "angr.... Right cutoff angle for polynomial.\n"; - log << "la ..... Angle prefactor lambda.\n"; - log << "zeta ... Angle term exponent zeta.\n"; - log << "rc ..... Cutoff radius / right cutoff radius for polynomial.\n"; - log << "a ...... Free parameter alpha (e.g. cutoff alpha).\n"; - log << "ln ..... Line number in settings file.\n"; - log << "mi ..... Member index.\n"; - log << "sfi .... Symmetry function index.\n"; - log << "e ...... Recalculate exponential term.\n"; - log << "\n"; - for (vector::iterator it = elements.begin(); - it != elements.end(); ++it) - { - it->setupSymmetryFunctionGroups(); - log << strpr("Short range atomic symmetry function groups " - "element %2s :\n", it->getSymbol().c_str()); - log << "------------------------------------------------------" - "----------------------------------------------------\n"; - log << " ind ec tp sbtp e1 e2 eta rs/rl " - "rc angl angr la zeta a ln mi sfi e\n"; - log << "------------------------------------------------------" - "----------------------------------------------------\n"; - log << it->infoSymmetryFunctionGroups(); - log << "------------------------------------------------------" - "----------------------------------------------------\n"; - } - - log << "*****************************************" - "**************************************\n"; - - return; -} - -void Mode::setupSymmetryFunctionMemory(bool verbose) -{ - log << "\n"; - log << "*** SETUP: SYMMETRY FUNCTION MEMORY *****" - "**************************************\n"; - log << "\n"; - - for (auto& e : elements) - { - e.setupSymmetryFunctionMemory(); - vector symmetryFunctionNumTable - = e.getSymmetryFunctionNumTable(); - vector> symmetryFunctionTable - = e.getSymmetryFunctionTable(); - log << strpr("Symmetry function derivatives memory table " - "for element %2s :\n", e.getSymbol().c_str()); - log << "-----------------------------------------" - "--------------------------------------\n"; - log << "Relevant symmetry functions for neighbors with element:\n"; - for (size_t i = 0; i < numElements; ++i) - { - log << strpr("- %2s: %4zu of %4zu (%5.1f %)\n", - elementMap[i].c_str(), - symmetryFunctionNumTable.at(i), - e.numSymmetryFunctions(), - (100.0 * symmetryFunctionNumTable.at(i)) - / e.numSymmetryFunctions()); - if (verbose) - { - log << "-----------------------------------------" - "--------------------------------------\n"; - for (auto isf : symmetryFunctionTable.at(i)) - { - SymFnc const& sf = e.getSymmetryFunction(isf); - log << sf.parameterLine(); - } - log << "-----------------------------------------" - "--------------------------------------\n"; - } - } - log << "-----------------------------------------" - "--------------------------------------\n"; - } - if (verbose) - { - for (auto& e : elements) - { - log << strpr("%2s - symmetry function per-element index table:\n", - e.getSymbol().c_str()); - log << "-----------------------------------------" - "--------------------------------------\n"; - log << " ind"; - for (size_t i = 0; i < numElements; ++i) - { - log << strpr(" %4s", elementMap[i].c_str()); - } - log << "\n"; - log << "-----------------------------------------" - "--------------------------------------\n"; - for (size_t i = 0; i < e.numSymmetryFunctions(); ++i) - { - SymFnc const& sf = e.getSymmetryFunction(i); - log << strpr("%4zu", sf.getIndex() + 1); - vector indexPerElement = sf.getIndexPerElement(); - for (auto ipe : sf.getIndexPerElement()) - { - if (ipe == numeric_limits::max()) - { - log << strpr(" "); - } - else - { - log << strpr(" %4zu", ipe + 1); - } - } - log << "\n"; - } - log << "-----------------------------------------" - "--------------------------------------\n"; - } - - } - - log << "*****************************************" - "**************************************\n"; - - return; -} - -#ifndef N2P2_NO_SF_CACHE -void Mode::setupSymmetryFunctionCache(bool verbose) -{ - log << "\n"; - log << "*** SETUP: SYMMETRY FUNCTION CACHE ******" - "**************************************\n"; - log << "\n"; - - for (size_t i = 0; i < numElements; ++i) - { - using SFCacheList = Element::SFCacheList; - vector> cacheLists(numElements); - Element& e = elements.at(i); - for (size_t j = 0; j < e.numSymmetryFunctions(); ++j) - { - SymFnc const& s = e.getSymmetryFunction(j); - for (auto identifier : s.getCacheIdentifiers()) - { - size_t ne = atoi(split(identifier)[0].c_str()); - bool unknown = true; - for (auto& c : cacheLists.at(ne)) - { - if (identifier == c.identifier) - { - c.indices.push_back(s.getIndex()); - unknown = false; - break; - } - } - if (unknown) - { - cacheLists.at(ne).push_back(SFCacheList()); - cacheLists.at(ne).back().element = ne; - cacheLists.at(ne).back().identifier = identifier; - cacheLists.at(ne).back().indices.push_back(s.getIndex()); - } - } - } - if (verbose) - { - log << strpr("Multiple cache identifiers for element %2s:\n\n", - e.getSymbol().c_str()); - } - double cacheUsageMean = 0.0; - size_t cacheCount = 0; - for (size_t j = 0; j < numElements; ++j) - { - if (verbose) - { - log << strpr("Neighbor %2s:\n", elementMap[j].c_str()); - } - vector& c = cacheLists.at(j); - c.erase(remove_if(c.begin(), - c.end(), - [](SFCacheList l) - { - return l.indices.size() <= 1; - }), c.end()); - cacheCount += c.size(); - for (size_t k = 0; k < c.size(); ++k) - { - cacheUsageMean += c.at(k).indices.size(); - if (verbose) - { - log << strpr("Cache %zu, Identifier \"%s\", " - "Symmetry functions", - k, c.at(k).identifier.c_str()); - for (auto si : c.at(k).indices) - { - log << strpr(" %zu", si); - } - log << "\n"; - } - } - } - e.setCacheIndices(cacheLists); - //for (size_t j = 0; j < e.numSymmetryFunctions(); ++j) - //{ - // SymFnc const& sf = e.getSymmetryFunction(j); - // auto indices = sf.getCacheIndices(); - // size_t count = 0; - // for (size_t k = 0; k < numElements; ++k) - // { - // count += indices.at(k).size(); - // } - // if (count > 0) - // { - // log << strpr("SF %4zu:\n", sf.getIndex()); - // } - // for (size_t k = 0; k < numElements; ++k) - // { - // if (indices.at(k).size() > 0) - // { - // log << strpr("- Neighbor %2s:", elementMap[k].c_str()); - // for (size_t l = 0; l < indices.at(k).size(); ++l) - // { - // log << strpr(" %zu", indices.at(k).at(l)); - // } - // log << "\n"; - // } - // } - //} - cacheUsageMean /= cacheCount; - log << strpr("Element %2s: in total %zu caches, " - "used %3.2f times on average.\n", - e.getSymbol().c_str(), cacheCount, cacheUsageMean); - if (verbose) - { - log << "-----------------------------------------" - "--------------------------------------\n"; - } - } - - log << "*****************************************" - "**************************************\n"; - - return; -} -#endif - -void Mode::setupSymmetryFunctionStatistics(bool collectStatistics, - bool collectExtrapolationWarnings, - bool writeExtrapolationWarnings, - bool stopOnExtrapolationWarnings) -{ - log << "\n"; - log << "*** SETUP: SYMMETRY FUNCTION STATISTICS *" - "**************************************\n"; - log << "\n"; - - log << "Equal symmetry function statistics for all elements.\n"; - log << strpr("Collect min/max/mean/sigma : %d\n", - (int)collectStatistics); - log << strpr("Collect extrapolation warnings : %d\n", - (int)collectExtrapolationWarnings); - log << strpr("Write extrapolation warnings immediately to stderr: %d\n", - (int)writeExtrapolationWarnings); - log << strpr("Halt on any extrapolation warning : %d\n", - (int)stopOnExtrapolationWarnings); - for (vector::iterator it = elements.begin(); - it != elements.end(); ++it) - { - it->statistics.collectStatistics = collectStatistics; - it->statistics.collectExtrapolationWarnings = - collectExtrapolationWarnings; - it->statistics.writeExtrapolationWarnings = writeExtrapolationWarnings; - it->statistics.stopOnExtrapolationWarnings = - stopOnExtrapolationWarnings; - } - - checkExtrapolationWarnings = collectStatistics - || collectExtrapolationWarnings - || writeExtrapolationWarnings - || stopOnExtrapolationWarnings; - - log << "*****************************************" - "**************************************\n"; - return; -} - -void Mode::setupNeuralNetwork() -{ - log << "\n"; - log << "*** SETUP: NEURAL NETWORKS **************" - "**************************************\n"; - log << "\n"; - - struct NeuralNetworkTopology - { - int numLayers = 0; - vector numNeuronsPerLayer; - vector activationFunctionsPerLayer; - }; - - vector nnt(numElements); - - size_t globalNumHiddenLayers = - (size_t)atoi(settings["global_hidden_layers_short"].c_str()); - vector globalNumNeuronsPerHiddenLayer = - split(reduce(settings["global_nodes_short"])); - vector globalActivationFunctions = - split(reduce(settings["global_activation_short"])); - - for (size_t i = 0; i < numElements; ++i) - { - NeuralNetworkTopology& t = nnt.at(i); - t.numLayers = 2 + globalNumHiddenLayers; - t.numNeuronsPerLayer.resize(t.numLayers, 0); - t.activationFunctionsPerLayer.resize(t.numLayers, - NeuralNetwork::AF_IDENTITY); - - for (int i = 0; i < t.numLayers; i++) - { - NeuralNetwork:: - ActivationFunction& a = t.activationFunctionsPerLayer[i]; - if (i == 0) - { - t.numNeuronsPerLayer[i] = 0; - a = NeuralNetwork::AF_IDENTITY; - } - else - { - if (i == t.numLayers - 1) t.numNeuronsPerLayer[i] = 1; - else - { - t.numNeuronsPerLayer[i] = - atoi(globalNumNeuronsPerHiddenLayer.at(i-1).c_str()); - } - if (globalActivationFunctions.at(i-1) == "l") - { - a = NeuralNetwork::AF_IDENTITY; - } - else if (globalActivationFunctions.at(i-1) == "t") - { - a = NeuralNetwork::AF_TANH; - } - else if (globalActivationFunctions.at(i-1) == "s") - { - a = NeuralNetwork::AF_LOGISTIC; - } - else if (globalActivationFunctions.at(i-1) == "p") - { - a = NeuralNetwork::AF_SOFTPLUS; - } - else if (globalActivationFunctions.at(i-1) == "r") - { - a = NeuralNetwork::AF_RELU; - } - else if (globalActivationFunctions.at(i-1) == "g") - { - a = NeuralNetwork::AF_GAUSSIAN; - } - else if (globalActivationFunctions.at(i-1) == "c") - { - a = NeuralNetwork::AF_COS; - } - else if (globalActivationFunctions.at(i-1) == "S") - { - a = NeuralNetwork::AF_REVLOGISTIC; - } - else if (globalActivationFunctions.at(i-1) == "e") - { - a = NeuralNetwork::AF_EXP; - } - else if (globalActivationFunctions.at(i-1) == "h") - { - a = NeuralNetwork::AF_HARMONIC; - } - else - { - throw runtime_error("ERROR: Unknown activation " - "function.\n"); - } - } - } - } - - if (settings.keywordExists("element_nodes_short")) - { - Settings::KeyRange r = settings.getValues("element_nodes_short"); - for (Settings::KeyMap::const_iterator it = r.first; - it != r.second; ++it) - { - vector args = split(reduce(it->second.first)); - size_t e = elementMap[args.at(0)]; - size_t l = atoi(args.at(1).c_str()); - - nnt.at(e).numNeuronsPerLayer.at(l) = - (size_t)atoi(args.at(2).c_str()); - } - } - - bool normalizeNeurons = settings.keywordExists("normalize_nodes"); - log << strpr("Normalize neurons (all elements): %d\n", - (int)normalizeNeurons); - log << "-----------------------------------------" - "--------------------------------------\n"; - - for (size_t i = 0; i < numElements; ++i) - { - Element& e = elements.at(i); - NeuralNetworkTopology& t = nnt.at(i); - - t.numNeuronsPerLayer[0] = e.numSymmetryFunctions(); - // Need one extra neuron for atomic charge. - if (nnpType == NNPType::SHORT_CHARGE_NN) t.numNeuronsPerLayer[0]++; - e.neuralNetworks.emplace(piecewise_construct, - forward_as_tuple("short"), - forward_as_tuple( - t.numLayers, - t.numNeuronsPerLayer.data(), - t.activationFunctionsPerLayer.data())); - e.neuralNetworks.at("short").setNormalizeNeurons(normalizeNeurons); - log << strpr("Atomic short range NN for " - "element %2s :\n", e.getSymbol().c_str()); - log << e.neuralNetworks.at("short").info(); - log << "-----------------------------------------" - "--------------------------------------\n"; - if (useChargeNN) - { - e.neuralNetworks.emplace( - piecewise_construct, - forward_as_tuple("charge"), - forward_as_tuple( - t.numLayers, - t.numNeuronsPerLayer.data(), - t.activationFunctionsPerLayer.data())); - e.neuralNetworks.at("charge") - .setNormalizeNeurons(normalizeNeurons); - log << strpr("Atomic charge NN for " - "element %2s :\n", e.getSymbol().c_str()); - log << e.neuralNetworks.at("charge").info(); - log << "-----------------------------------------" - "--------------------------------------\n"; - } - } - - log << "*****************************************" - "**************************************\n"; - - return; -} - -void Mode::setupNeuralNetworkWeights(string const& fileNameFormatShort, - string const& fileNameFormatCharge) -{ - log << "\n"; - log << "*** SETUP: NEURAL NETWORK WEIGHTS *******" - "**************************************\n"; - log << "\n"; - - log << strpr("Short NN weight file name format: %s\n", - fileNameFormatShort.c_str()); - readNeuralNetworkWeights("short", fileNameFormatShort); - if (useChargeNN) - { - log << strpr("Charge NN weight file name format: %s\n", - fileNameFormatCharge.c_str()); - readNeuralNetworkWeights("charge", fileNameFormatCharge); - } - - log << "*****************************************" - "**************************************\n"; - - return; -} - -void Mode::calculateSymmetryFunctions(Structure& structure, - bool const derivatives) -{ - // Skip calculation for whole structure if results are already saved. - if (structure.hasSymmetryFunctionDerivatives) return; - if (structure.hasSymmetryFunctions && !derivatives) return; - - Atom* a = NULL; - Element* e = NULL; -#ifdef _OPENMP - #pragma omp parallel for private (a, e) -#endif - for (size_t i = 0; i < structure.atoms.size(); ++i) - { - // Pointer to atom. - a = &(structure.atoms.at(i)); - - // Skip calculation for individual atom if results are already saved. - if (a->hasSymmetryFunctionDerivatives) continue; - if (a->hasSymmetryFunctions && !derivatives) continue; - - // Inform atom if extra charge neuron is present in short-range NN. - if (nnpType == NNPType::SHORT_CHARGE_NN) a->useChargeNeuron = true; - - // Get element of atom and set number of symmetry functions. - e = &(elements.at(a->element)); - a->numSymmetryFunctions = e->numSymmetryFunctions(); - if (derivatives) - { - a->numSymmetryFunctionDerivatives - = e->getSymmetryFunctionNumTable(); - } -#ifndef N2P2_NO_SF_CACHE - a->cacheSizePerElement = e->getCacheSizes(); -#endif - -#ifndef N2P2_NO_NEIGH_CHECK - // Check if atom has low number of neighbors. - size_t numNeighbors = a->getNumNeighbors( - minCutoffRadius.at(e->getIndex())); - if (numNeighbors < minNeighbors.at(e->getIndex())) - { - log << strpr("WARNING: Structure %6zu Atom %6zu : %zu " - "neighbors.\n", - a->indexStructure, - a->index, - numNeighbors); - } -#endif - - // Allocate symmetry function data vectors in atom. - a->allocate(derivatives); - - // Calculate symmetry functions (and derivatives). - e->calculateSymmetryFunctions(*a, derivatives); - - // Remember that symmetry functions of this atom have been calculated. - a->hasSymmetryFunctions = true; - if (derivatives) a->hasSymmetryFunctionDerivatives = true; - } - - // If requested, check extrapolation warnings or update statistics. - // Needed to shift this out of the loop above to make it thread-safe. - if (checkExtrapolationWarnings) - { - for (size_t i = 0; i < structure.atoms.size(); ++i) - { - a = &(structure.atoms.at(i)); - e = &(elements.at(a->element)); - e->updateSymmetryFunctionStatistics(*a); - } - } - - // Remember that symmetry functions of this structure have been calculated. - structure.hasSymmetryFunctions = true; - if (derivatives) structure.hasSymmetryFunctionDerivatives = true; - - return; -} - -void Mode::calculateSymmetryFunctionGroups(Structure& structure, - bool const derivatives) -{ - // Skip calculation for whole structure if results are already saved. - if (structure.hasSymmetryFunctionDerivatives) return; - if (structure.hasSymmetryFunctions && !derivatives) return; - - Atom* a = NULL; - Element* e = NULL; -#ifdef _OPENMP - #pragma omp parallel for private (a, e) -#endif - for (size_t i = 0; i < structure.atoms.size(); ++i) - { - // Pointer to atom. - a = &(structure.atoms.at(i)); - - // Skip calculation for individual atom if results are already saved. - if (a->hasSymmetryFunctionDerivatives) continue; - if (a->hasSymmetryFunctions && !derivatives) continue; - - // Inform atom if extra charge neuron is present in short-range NN. - if (nnpType == NNPType::SHORT_CHARGE_NN) a->useChargeNeuron = true; - - // Get element of atom and set number of symmetry functions. - e = &(elements.at(a->element)); - a->numSymmetryFunctions = e->numSymmetryFunctions(); - if (derivatives) - { - a->numSymmetryFunctionDerivatives - = e->getSymmetryFunctionNumTable(); - } -#ifndef N2P2_NO_SF_CACHE - a->cacheSizePerElement = e->getCacheSizes(); -#endif - -#ifndef N2P2_NO_NEIGH_CHECK - // Check if atom has low number of neighbors. - size_t numNeighbors = a->getNumNeighbors( - minCutoffRadius.at(e->getIndex())); - if (numNeighbors < minNeighbors.at(e->getIndex())) - { - log << strpr("WARNING: Structure %6zu Atom %6zu : %zu " - "neighbors.\n", - a->indexStructure, - a->index, - numNeighbors); - } -#endif - - // Allocate symmetry function data vectors in atom. - a->allocate(derivatives); - - // Calculate symmetry functions (and derivatives). - e->calculateSymmetryFunctionGroups(*a, derivatives); - - // Remember that symmetry functions of this atom have been calculated. - a->hasSymmetryFunctions = true; - if (derivatives) a->hasSymmetryFunctionDerivatives = true; - } - - // If requested, check extrapolation warnings or update statistics. - // Needed to shift this out of the loop above to make it thread-safe. - if (checkExtrapolationWarnings) - { - for (size_t i = 0; i < structure.atoms.size(); ++i) - { - a = &(structure.atoms.at(i)); - e = &(elements.at(a->element)); - e->updateSymmetryFunctionStatistics(*a); - } - } - - // Remember that symmetry functions of this structure have been calculated. - structure.hasSymmetryFunctions = true; - if (derivatives) structure.hasSymmetryFunctionDerivatives = true; - - return; -} - -void Mode::calculateAtomicNeuralNetworks(Structure& structure, - bool const derivatives) -{ - if (nnpType == NNPType::SHORT_ONLY) - { - for (vector::iterator it = structure.atoms.begin(); - it != structure.atoms.end(); ++it) - { - NeuralNetwork& nn = elements.at(it->element) - .neuralNetworks.at("short"); - nn.setInput(&((it->G).front())); - nn.propagate(); - if (derivatives) - { - nn.calculateDEdG(&((it->dEdG).front())); - } - nn.getOutput(&(it->energy)); - } - } - else if (nnpType == NNPType::SHORT_CHARGE_NN) - { - for (vector::iterator it = structure.atoms.begin(); - it != structure.atoms.end(); ++it) - { - // First the charge NN. - NeuralNetwork& nnCharge = elements.at(it->element) - .neuralNetworks.at("charge"); - nnCharge.setInput(&((it->G).front())); - nnCharge.propagate(); - if (derivatives) - { - nnCharge.calculateDEdG(&((it->dQdG).front())); - } - nnCharge.getOutput(&(it->charge)); - - // Now the short-range NN (have to set input neurons individually). - NeuralNetwork& nnShort = elements.at(it->element) - .neuralNetworks.at("short"); - for (size_t i = 0; i < it->G.size(); ++i) - { - nnShort.setInput(i, it->G.at(i)); - } - // Set additional charge neuron. - nnShort.setInput(it->G.size(), it->charge); - nnShort.propagate(); - if (derivatives) - { - nnShort.calculateDEdG(&((it->dEdG).front())); - } - nnShort.getOutput(&(it->energy)); - } - } - - return; -} - -void Mode::calculateEnergy(Structure& structure) const -{ - // Loop over all atoms and add atomic contributions to total energy. - structure.energy = 0.0; - for (vector::iterator it = structure.atoms.begin(); - it != structure.atoms.end(); ++it) - { - structure.energy += it->energy; - } - - return; -} - -void Mode::calculateCharge(Structure& structure) const -{ - // Loop over all atoms and add atomic charge contributions to total charge. - structure.charge = 0.0; - for (vector::iterator it = structure.atoms.begin(); - it != structure.atoms.end(); ++it) - { - structure.charge += it->charge; - } - - return; -} - -void Mode::calculateForces(Structure& structure) const -{ - Atom* ai = NULL; - // Loop over all atoms, center atom i (ai). -#ifdef _OPENMP - #pragma omp parallel for private(ai) -#endif - for (size_t i = 0; i < structure.atoms.size(); ++i) - { - // Set pointer to atom. - ai = &(structure.atoms.at(i)); - - // Reset forces. - ai->f[0] = 0.0; - ai->f[1] = 0.0; - ai->f[2] = 0.0; - - // First add force contributions from atom i itself (gradient of - // atomic energy E_i). - for (size_t j = 0; j < ai->numSymmetryFunctions; ++j) - { - ai->f -= ai->dEdG.at(j) * ai->dGdr.at(j); - } - - // Now loop over all neighbor atoms j of atom i. These may hold - // non-zero derivatives of their symmetry functions with respect to - // atom i's coordinates. Some atoms may appear multiple times in the - // neighbor list because of periodic boundary conditions. To avoid - // that the same contributions are added multiple times use the - // "unique neighbor" list. This list contains also the central atom - // index as first entry and hence also adds contributions of periodic - // images of the central atom (happens when cutoff radii larger than - // cell vector lengths are used). - for (vector::const_iterator it = ai->neighborsUnique.begin(); - it != ai->neighborsUnique.end(); ++it) - { - // Define shortcut for atom j (aj). - Atom& aj = structure.atoms.at(*it); -#ifndef N2P2_FULL_SFD_MEMORY - vector > const& tableFull - = elements.at(aj.element).getSymmetryFunctionTable(); -#endif - // Loop over atom j's neighbors (n), atom i should be one of them. - for (vector::const_iterator n = - aj.neighbors.begin(); n != aj.neighbors.end(); ++n) - { - // If atom j's neighbor is atom i add force contributions. - if (n->index == ai->index) - { -#ifndef N2P2_FULL_SFD_MEMORY - vector const& table = tableFull.at(n->element); - for (size_t j = 0; j < n->dGdr.size(); ++j) - { - ai->f -= aj.dEdG.at(table.at(j)) * n->dGdr.at(j); - } -#else - for (size_t j = 0; j < aj.numSymmetryFunctions; ++j) - { - ai->f -= aj.dEdG.at(j) * n->dGdr.at(j); - } -#endif - } - } - } - } - - return; -} - -void Mode::addEnergyOffset(Structure& structure, bool ref) -{ - for (size_t i = 0; i < numElements; ++i) - { - if (ref) - { - structure.energyRef += structure.numAtomsPerElement.at(i) - * elements.at(i).getAtomicEnergyOffset(); - } - else - { - structure.energy += structure.numAtomsPerElement.at(i) - * elements.at(i).getAtomicEnergyOffset(); - } - } - - return; -} - -void Mode::removeEnergyOffset(Structure& structure, bool ref) -{ - for (size_t i = 0; i < numElements; ++i) - { - if (ref) - { - structure.energyRef -= structure.numAtomsPerElement.at(i) - * elements.at(i).getAtomicEnergyOffset(); - } - else - { - structure.energy -= structure.numAtomsPerElement.at(i) - * elements.at(i).getAtomicEnergyOffset(); - } - } - - return; -} - -double Mode::getEnergyOffset(Structure const& structure) const -{ - double result = 0.0; - - for (size_t i = 0; i < numElements; ++i) - { - result += structure.numAtomsPerElement.at(i) - * elements.at(i).getAtomicEnergyOffset(); - } - - return result; -} - -double Mode::getEnergyWithOffset(Structure const& structure, bool ref) const -{ - double result; - if (ref) result = structure.energyRef; - else result = structure.energy; - - for (size_t i = 0; i < numElements; ++i) - { - result += structure.numAtomsPerElement.at(i) - * elements.at(i).getAtomicEnergyOffset(); - } - - return result; -} - -double Mode::normalized(string const& property, double value) const -{ - if (property == "energy") return value * convEnergy; - else if (property == "force") return value * convEnergy / convLength; - else throw runtime_error("ERROR: Unknown property to convert to " - "normalized units.\n"); -} - -double Mode::normalizedEnergy(Structure const& structure, bool ref) const -{ - if (ref) - { - return (structure.energyRef - structure.numAtoms * meanEnergy) - * convEnergy; - } - else - { - return (structure.energy - structure.numAtoms * meanEnergy) - * convEnergy; - } -} - -double Mode::physical(string const& property, double value) const -{ - if (property == "energy") return value / convEnergy; - else if (property == "force") return value * convLength / convEnergy; - else throw runtime_error("ERROR: Unknown property to convert to physical " - "units.\n"); -} - -double Mode::physicalEnergy(Structure const& structure, bool ref) const -{ - if (ref) - { - return structure.energyRef / convEnergy + structure.numAtoms - * meanEnergy; - } - else - { - return structure.energy / convEnergy + structure.numAtoms * meanEnergy; - } -} - -void Mode::convertToNormalizedUnits(Structure& structure) const -{ - structure.toNormalizedUnits(meanEnergy, convEnergy, convLength); - - return; -} - -void Mode::convertToPhysicalUnits(Structure& structure) const -{ - structure.toPhysicalUnits(meanEnergy, convEnergy, convLength); - - return; -} - -void Mode::resetExtrapolationWarnings() -{ - for (vector::iterator it = elements.begin(); - it != elements.end(); ++it) - { - it->statistics.resetExtrapolationWarnings(); - } - - return; -} - -size_t Mode::getNumExtrapolationWarnings() const -{ - size_t numExtrapolationWarnings = 0; - - for (vector::const_iterator it = elements.begin(); - it != elements.end(); ++it) - { - numExtrapolationWarnings += - it->statistics.countExtrapolationWarnings(); - } - - return numExtrapolationWarnings; -} - -vector Mode::getNumSymmetryFunctions() const -{ - vector v; - - for (vector::const_iterator it = elements.begin(); - it != elements.end(); ++it) - { - v.push_back(it->numSymmetryFunctions()); - } - - return v; -} - -bool Mode::settingsKeywordExists(std::string const& keyword) const -{ - return settings.keywordExists(keyword); -} - -string Mode::settingsGetValue(std::string const& keyword) const -{ - return settings.getValue(keyword); -} - - -void Mode::writePrunedSettingsFile(vector prune, string fileName) const -{ - ofstream file(fileName.c_str()); - vector settingsLines = settings.getSettingsLines(); - for (size_t i = 0; i < settingsLines.size(); ++i) - { - if (find(prune.begin(), prune.end(), i) != prune.end()) - { - file << "# "; - } - file << settingsLines.at(i) << '\n'; - } - file.close(); - - return; -} - -void Mode::writeSettingsFile(ofstream* const& file) const -{ - settings.writeSettingsFile(file); - - return; -} - -vector Mode::pruneSymmetryFunctionsRange(double threshold) -{ - vector prune; - - // Check if symmetry functions have low range. - for (vector::const_iterator it = elements.begin(); - it != elements.end(); ++it) - { - for (size_t i = 0; i < it->numSymmetryFunctions(); ++i) - { - SymFnc const& s = it->getSymmetryFunction(i); - if (fabs(s.getGmax() - s.getGmin()) < threshold) - { - prune.push_back(it->getSymmetryFunction(i).getLineNumber()); - } - } - } - - return prune; -} - -vector Mode::pruneSymmetryFunctionsSensitivity( - double threshold, - vector > sensitivity) -{ - vector prune; - - for (size_t i = 0; i < numElements; ++i) - { - for (size_t j = 0; j < elements.at(i).numSymmetryFunctions(); ++j) - { - if (sensitivity.at(i).at(j) < threshold) - { - prune.push_back( - elements.at(i).getSymmetryFunction(j).getLineNumber()); - } - } - } - - return prune; -} - -void Mode::readNeuralNetworkWeights(string const& type, - string const& fileNameFormat) -{ - string s = ""; - if (type == "short" ) s = "short NN"; - else if (type == "charge") s = "charge NN"; - else - { - throw runtime_error("ERROR: Unknown neural network type.\n"); - } - - for (vector::iterator it = elements.begin(); - it != elements.end(); ++it) - { - string fileName = strpr(fileNameFormat.c_str(), - it->getAtomicNumber()); - log << strpr("Setting %s weights for element %2s from file: %s\n", - s.c_str(), - it->getSymbol().c_str(), - fileName.c_str()); - vector weights = readColumnsFromFile(fileName, - vector(1, 0) - ).at(0); - NeuralNetwork& nn = it->neuralNetworks.at(type); - nn.setConnections(&(weights.front())); - } - - return; -} diff --git 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zl!?qu=jP&_^tqg)bBJ3mJK;jfqyA0%$%d?o9Hys1J8AAmsf9W5$T@rPcbV(9O^?|20 zJ2R-4If`;38rCgYP194K-Z(bu>V~V+l5wu@mYIY1;5oT>7yLOsZ*%Obt(VTz5r;QAVa?Aw zB`+xZMam}Of-~1)PMJEA*BxcmB2i0jSqma!W`-t5o!UJarG0rvHtDAI*{%LGP@s&e zxAp>s`?=oSH=hCOf|??pP5{dc>Al5+IU2wTuUsj};T;^LTbT|WL+9$%03A4V&P`4f z8aL}$XS_a6<$WfnOT82Hs=dhE2?pKFtS9f)bcm}(qQ0lVir_%FP-!x593K$ud=#H4 z_(i=^wuJ5sN_5{4 zOILFF?3NsT%OXp&Zh2P3vI|ABr!fq4%^XEP-Mcju9IB)54qd5$Po+G4?QKA@?c5l?{DYuWj&WX-76nCY6J3AxB@- z&d6_J=|@bpuiK(bDCqksx;-t*O73gS4e6`2bS0#3H)2^YU6~=%ZgHkol-Z(Ml}-oV z9GB=ML9S^f8ejfMH)Z@0mg>L4KCjR64Ji4@2#+DE@89)l5xS=6IlH_h$iA~aKR3RIIQ41?p}hD#!X?T|Z)_Z*KxpdAw?^(AHMKTez+6AW|peaI6C zJo61bm?I5+eUhMFpWmBYg8nJ)807i+9OGvVeSVMW_AL`rZ_b~fM zwFEtGZMaPTk5aAFXE*u%iE-#J@qob!`;DSFX6W;KogFeT>H4yU>QA%%XQ`&XeSZIQ z3Hm&LY`}0woG|pO?}_5Yu}83uSl?{_TU0@hm{n{l89YZ71+8KBm)mFjE{V}2;i^8r zciIMhmeba1@yGnXQHAV3yUFjTu7&<{tO#U1rhiHwcx_3J-(x++{$pY}zFEK8FKWEL zeSY6{$=5BkYpDKYea4Fo{px$MC9N_qjn`eQ$9Sco&(HJc@c`GHFT;AFBu+<9uh&<{O@S}pV0IF`pay84OK?z7yn4>KVc{sMe% #include // cos, sin, tanh, exp, pow #include // std::numeric_limits +// for debugging +#include using namespace std; using namespace nnp; @@ -84,6 +86,13 @@ void CutoffFunction::setCutoffType(CutoffType const cutoffType) dfPtr = &CutoffFunction:: dfCORE; fdfPtr = &CutoffFunction::fdfCORE; } + else if (cutoffType == CT_ICOS) + { + fPtr = &CutoffFunction:: fICOS; + dfPtr = &CutoffFunction:: dfICOS; + fdfPtr = &CutoffFunction::fdfICOS; + } + else { throw invalid_argument("ERROR: Unknown cutoff type.\n"); @@ -111,6 +120,14 @@ void CutoffFunction::setCutoffParameter(double const alpha) return; } +void CutoffFunction::setInnerCutoffParameter(double const icut_beta, + double const icut_gamma) +{ + this->icut_beta = icut_beta; + this->icut_gamma = icut_gamma; + std::cerr << " icut_beta = " << this->icut_beta << ", icut_gamma = " << this->icut_gamma << "\n"; + return; +} double CutoffFunction::fCOS(double r) const { if (r < rci) return 1.0; @@ -211,3 +228,67 @@ void CutoffFunction::fdfCORE(double r, double& fc, double& dfc) const dfc *= iw; return; } + +double CutoffFunction::fICOS(double r) const +{ + double const rii = this->icut_beta * rc; + double const rio = this->icut_gamma * rc; + if (r < rii) + return 0.0; + else if (r >= rii && r <= rio) { + double const x = (r - rii) / (rio - rii); + return 0.5 * (-cos(PI * x) + 1.0); + } + else if (r > rio && r < rci) + return 1.0; + else { + double const x = (r - rci) / (rc - rci); + return 0.5 * (cos(PI * x) + 1.0); + } +} + +double CutoffFunction::dfICOS(double r) const +{ + double const rii = this->icut_beta * rc; + double const rio = this->icut_gamma * rc; + if (r < rii) + return 0.0; + else if (r >= rii && r <= rio) { + double const x = (r - rii) / (rio - rii); + return 0.5 * PI * sin(PI * x) / (rio - rii); + } + else if (r > rio && r < rci) + return 0.0; + else { + double const x = (r - rci) / (rc - rci); + return -0.5 * PI * cos(PI * x) / (rc - rci); + } +} + +void CutoffFunction::fdfICOS(double r, double& fc, double& dfc) const +{ + double const rii = this->icut_beta * rc; + double const rio = this->icut_gamma * rc; + std::cerr << "DEBUG: in CutoffFunction::fdfICOS rc = " << rc << "\n"; + std::cerr << "DEBUG: in CutoffFunction::fdfICOS icut_beta = " << this->icut_beta << ", icut_gamma = " << this->icut_gamma << "\n"; + std::cerr << "DEBUG: in CutoffFunction::fdfICOS rii = " << rii << ", rio = " << rio << "\n"; + if (r < rii) { + fc = 0.0; + dfc = 0.0; + } + else if (r >= rii && r <= rio) { + double const x = (r - rii) / (rio - rii); + fc = 0.5 * (-cos(PI * x) + 1.0); + dfc = 0.5 * PI * sin(PI * x) / (rio - rii); + } + else if (r > rio && r < rci){ + fc = 1.0; + dfc = 0.0; + } + else if (r >= rci){ + double const x = (r - rci) / (rc - rci); + fc = 0.5 * (cos(PI * x) + 1.0); + dfc = -0.5 * PI * cos(PI * x) / (rc - rci); + } + return; +} diff --git a/src/libnnp/CutoffFunction.h b/src/libnnp/CutoffFunction.h index 3281efbbb5..1a0e7b62a2 100644 --- a/src/libnnp/CutoffFunction.h +++ b/src/libnnp/CutoffFunction.h @@ -68,7 +68,10 @@ class CutoffFunction CT_POLY3, /** @f$f(x) = (x(x((315 - 70x)x - 540) + 420) - 126)x^5 + 1@f$ */ - CT_POLY4 + CT_POLY4, + /** @f$f(x) = 1/2(-\cos(2\pi x) + 1)@f$ + */ + CT_ICOS }; /** Constructor, initializes to ´CT_HARD´. @@ -99,6 +102,14 @@ class CutoffFunction * @param[in] alpha Width parameter @f$\alpha@f$. */ void setCutoffParameter(double const alpha); + /* Set parameter for inner cutoff + * + * @param[in] icut_beta inner cutoff function parameter icut_beta + * @param[in] icut_gamma inner cutoff function parameter icut_gamma + */ + void setInnerCutoffParameter(double const icut_beta, + double const icut_gamma); + /** Getter for #alpha. * * @return Cutoff parameter used. @@ -145,6 +156,11 @@ class CutoffFunction double iw; /// Core functions used by POLYN, if any. CoreFunction core; + /// inner cutoff function parameter beta + double icut_beta; + /// inner cutoff function parameter gamma + double icut_gamma; + /// Function pointer to f. double (CutoffFunction::*fPtr)(double r) const; /// Function pointer to df. @@ -174,6 +190,10 @@ class CutoffFunction double fCORE (double r) const; double dfCORE (double r) const; void fdfCORE (double r, double& fc, double& dfc) const; + + double fICOS (double r) const; + double dfICOS (double r) const; + void fdfICOS (double r, double& fc, double& dfc) const; }; ////////////////////////////////// diff --git a/src/libnnp/Element.cpp b/src/libnnp/Element.cpp index f79fe35b50..a8745f2bec 100644 --- a/src/libnnp/Element.cpp +++ b/src/libnnp/Element.cpp @@ -339,6 +339,24 @@ void Element::setCutoffFunction(CutoffFunction::CutoffType const cutoffType, return; } +void Element::setCutoffFunction(CutoffFunction::CutoffType const cutoffType, + double const cutoffAlpha, + double const icut_beta, + double const icut_gamma) +{ + setCutoffFunction(cutoffType, cutoffAlpha); + cerr << "DEBUG: Element::SetCutoffFunction\n"; + for (vector::const_iterator + it = symmetryFunctions.begin(); it != symmetryFunctions.end(); ++it) + { + SymFncBaseCutoff* sfcb = dynamic_cast(*it); + if (sfcb != nullptr) + { + sfcb->setInnerCutoffFunction(icut_beta, icut_gamma); + } + } + +} void Element::setScalingNone() const { for (size_t i = 0; i < symmetryFunctions.size(); ++i) diff --git a/src/libnnp/Element.h b/src/libnnp/Element.h index 80286e7ece..2115dd7e63 100644 --- a/src/libnnp/Element.h +++ b/src/libnnp/Element.h @@ -124,6 +124,17 @@ class Element void setCutoffFunction( CutoffFunction::CutoffType const cutoffType, double const cutoffAlpha); + /** Set cutoff function for all symmetry functions. + * + * @param[in] cutoffType Type of cutoff function. + * @param[in] cutoffAlpha Cutoff parameter for all functions. + */ + void setCutoffFunction( + CutoffFunction::CutoffType const cutoffType, + double const cutoffAlpha, + double const icut_beta, + double const icut_gamma); + /** Set no scaling of symmetry function. * * Still scaling factors need to be initialized. diff --git a/src/libnnp/Mode.cpp b/src/libnnp/Mode.cpp index b393bd55d8..3123e86fe1 100644 --- a/src/libnnp/Mode.cpp +++ b/src/libnnp/Mode.cpp @@ -421,6 +421,21 @@ void Mode::setupCutoff() log << "f(r) = 1\n"; log << "WARNING: Hard cutoff used!\n"; } + else if (cutoffType == CutoffFunction::CT_ICOS) + { + log << strpr("CutoffFunction::CT_ICOS (%d)\n", cutoffType); + log << "x := (r - rc * alpha) / (rc - rc * alpha)\n"; + log << "f(x) = 1/2 * (-cos(2*pi*x) + 1)\n"; + + if (settings.keywordExists("inner_cutoff")) + { + vector icut_args = split(settings["inner_cutoff"]); + icut_beta = atof(icut_args.at(0).c_str()); + icut_gamma = atof(icut_args.at(1).c_str()); + log << "DEBUG: Mode::icut_beta = " << std::to_string(icut_beta) << "\n"; + log << "DEBUG: Mode::icut_gamma = " << std::to_string(icut_gamma) << "\n"; + } + } else { throw invalid_argument("ERROR: Unknown cutoff type.\n"); @@ -474,8 +489,13 @@ void Mode::setupSymmetryFunctions() { if (normalize) it->changeLengthUnitSymmetryFunctions(convLength); it->sortSymmetryFunctions(); - maxCutoffRadius = max(it->getMaxCutoffRadius(), maxCutoffRadius); - it->setCutoffFunction(cutoffType, cutoffAlpha); + maxCutoffRadius = max(it->getMaxCutoffRadius(), maxCutoffRadius); + + if (settings.keywordExists("inner_cutoff")) { + it->setCutoffFunction(cutoffType, cutoffAlpha, icut_beta, icut_gamma); + } else { + it->setCutoffFunction(cutoffType, cutoffAlpha); + } log << strpr("Short range atomic symmetry functions element %2s :\n", it->getSymbol().c_str()); log << "--------------------------------------------------" diff --git a/src/libnnp/Mode.h b/src/libnnp/Mode.h index 423dd6aa09..b647737fcd 100644 --- a/src/libnnp/Mode.h +++ b/src/libnnp/Mode.h @@ -527,6 +527,9 @@ class Mode CutoffFunction::CutoffType cutoffType; std::vector elements; + double icut_beta; + double icut_gamma; + /** Read in weights for a specific type of neural network. * * @param[in] type Actual network type to initialize ("short" or "charge"). diff --git a/src/libnnp/Settings.cpp b/src/libnnp/Settings.cpp index 1cd7f05760..c137aa12c2 100644 --- a/src/libnnp/Settings.cpp +++ b/src/libnnp/Settings.cpp @@ -37,6 +37,7 @@ map> const createKnownKeywordsMap() m["elements" ] = ""; m["atom_energy" ] = ""; m["cutoff_type" ] = ""; + m["inner_cutoff" ] = ""; m["symfunction_short" ] = ""; m["scale_symmetry_functions" ] = ""; m["scale_min_short" ] = ""; diff --git a/src/libnnp/SymFncBaseCutoff.cpp b/src/libnnp/SymFncBaseCutoff.cpp index cffde47c07..de1ee1e4f9 100644 --- a/src/libnnp/SymFncBaseCutoff.cpp +++ b/src/libnnp/SymFncBaseCutoff.cpp @@ -17,6 +17,8 @@ #include "SymFncBaseCutoff.h" #include "utility.h" #include +// for debugging +#include using namespace std; using namespace nnp; @@ -48,6 +50,16 @@ void SymFncBaseCutoff::setCutoffFunction( return; } +void SymFncBaseCutoff::setInnerCutoffFunction(double const icut_beta, + double const icut_gamma) +{ + this->icut_beta = icut_beta; + this->icut_gamma = icut_gamma; + fc.setInnerCutoffParameter(icut_beta, icut_gamma); + std::cerr << "DEBUG: SymFncBaseCutoff::setInnerCutoffFunction\n"; +} + + SymFncBaseCutoff::SymFncBaseCutoff(size_t type, ElementMap const& elementMap) : SymFnc(type, elementMap), diff --git a/src/libnnp/SymFncBaseCutoff.h b/src/libnnp/SymFncBaseCutoff.h index 95cea33f9a..9da5279d73 100644 --- a/src/libnnp/SymFncBaseCutoff.h +++ b/src/libnnp/SymFncBaseCutoff.h @@ -45,6 +45,14 @@ class SymFncBaseCutoff : public SymFnc void setCutoffFunction(CutoffFunction:: CutoffType cutoffType, double cutoffAlpha); + /** Set cutoff function type and parameter. + * + * @param[in] icut_beta Inner cutoff function parameter beta + * @param[in] icut_gamma Inner cutoff function parameter gamma + */ + void setInnerCutoffFunction(double icut_beta, + double icut_gamma); + /** Get private #cutoffAlpha member variable. */ double getCutoffAlpha() const; @@ -56,6 +64,9 @@ class SymFncBaseCutoff : public SymFnc CutoffFunction:: CutoffType getCutoffType() const; + double geticut_beta() const; + double geticut_gamma() const; + protected: /// Cutoff parameter @f$\alpha@f$. double cutoffAlpha; @@ -66,6 +77,8 @@ class SymFncBaseCutoff : public SymFnc /// Cutoff type used by this symmetry function. CutoffFunction::CutoffType cutoffType; + double icut_beta; + double icut_gamma; /** Constructor, initializes #type. */ SymFncBaseCutoff(std::size_t type, ElementMap const&); @@ -82,7 +95,11 @@ inline CutoffFunction::CutoffType SymFncBaseCutoff::getCutoffType() const { return cutoffType; } + +inline double SymFncBaseCutoff::geticut_beta() const { return icut_beta; } +inline double SymFncBaseCutoff::geticut_gamma() const { return icut_gamma; } } + #endif diff --git a/src/libnnp/SymGrpBaseCutoff.h b/src/libnnp/SymGrpBaseCutoff.h index 25303a4c8e..11d4bda75f 100644 --- a/src/libnnp/SymGrpBaseCutoff.h +++ b/src/libnnp/SymGrpBaseCutoff.h @@ -37,6 +37,8 @@ class SymGrpBaseCutoff : public SymGrp double rc; /// Cutoff function parameter @f$\alpha@f$ (common feature). double cutoffAlpha; + double icut_beta; + double icut_gamma; /// Subtype string (specifies cutoff type) (common feature). std::string subtype; /// Cutoff function used by this symmetry function group. diff --git a/src/libnnp/SymGrpExpAngn.cpp b/src/libnnp/SymGrpExpAngn.cpp index 4df61b8597..9b43d0b395 100644 --- a/src/libnnp/SymGrpExpAngn.cpp +++ b/src/libnnp/SymGrpExpAngn.cpp @@ -82,10 +82,13 @@ bool SymGrpExpAngn::addMember(SymFnc const* const symmetryFunction) e1 = sf->getE1(); e2 = sf->getE2(); convLength = sf->getConvLength(); + icut_beta = sf->geticut_beta(); + icut_gamma = sf->geticut_gamma(); fc.setCutoffType(cutoffType); fc.setCutoffRadius(rc); fc.setCutoffParameter(cutoffAlpha); + fc.setInnerCutoffParameter(icut_beta, icut_gamma); } if (sf->getCutoffType() != cutoffType ) return false; diff --git a/src/libnnp/SymGrpExpRad.cpp b/src/libnnp/SymGrpExpRad.cpp index 5e2a43766e..d65ce11a02 100644 --- a/src/libnnp/SymGrpExpRad.cpp +++ b/src/libnnp/SymGrpExpRad.cpp @@ -85,10 +85,13 @@ bool SymGrpExpRad::addMember(SymFnc const* const symmetryFunction) rc = sf->getRc(); e1 = sf->getE1(); convLength = sf->getConvLength(); + icut_beta = sf->geticut_beta(); + icut_gamma = sf->geticut_gamma(); fc.setCutoffType(cutoffType); fc.setCutoffRadius(rc); fc.setCutoffParameter(cutoffAlpha); + fc.setInnerCutoffParameter(icut_beta, icut_gamma); } if (sf->getCutoffType() != cutoffType ) return false; diff --git a/src/libnnp/version.h b/src/libnnp/version.h index ae5a161645..98c8e776b9 100644 --- a/src/libnnp/version.h +++ b/src/libnnp/version.h @@ -18,8 +18,8 @@ #define VERSION_H #define N2P2_VERSION "v2.2.0" -#define N2P2_GIT_VERSION "539576b" -#define N2P2_GIT_REV "539576bbe3d2152ad8fcb8ec4fcd7934fd1a2472" -#define N2P2_GIT_BRANCH "ct_icos_hardcode" +#define N2P2_GIT_VERSION "a1989ee" +#define N2P2_GIT_REV "a1989eef34c75694323ca4751de75ab950bc5f79" +#define N2P2_GIT_BRANCH "ct_icos_settings" #endif diff --git a/src/makefile b/src/makefile index 34499b8b4b..43cdd7a455 100644 --- a/src/makefile +++ b/src/makefile @@ -19,7 +19,7 @@ COMP=gnu # Possible modes are "static", "shared" and "test". # Note: For target "pynnp" there is no "static" mode, "shared" is automatically # used instead. -MODE=static +MODE=shared # Installation directory for binaries. INSTALL_BIN=$(HOME)/local/bin From 9d48b7c5e2e763adf74d8dc2d2489034374a7eef Mon Sep 17 00:00:00 2001 From: Yantao Xia Date: Wed, 18 Jan 2023 15:04:32 -0500 Subject: [PATCH 03/10] cleaned debug prints --- src/libnnp/CutoffFunction.cpp | 6 ------ src/libnnp/Element.cpp | 1 - src/libnnp/SymFncBaseCutoff.cpp | 3 --- 3 files changed, 10 deletions(-) diff --git a/src/libnnp/CutoffFunction.cpp b/src/libnnp/CutoffFunction.cpp index 87311f1521..7721e9b796 100644 --- a/src/libnnp/CutoffFunction.cpp +++ b/src/libnnp/CutoffFunction.cpp @@ -18,8 +18,6 @@ #include #include // cos, sin, tanh, exp, pow #include // std::numeric_limits -// for debugging -#include using namespace std; using namespace nnp; @@ -125,7 +123,6 @@ void CutoffFunction::setInnerCutoffParameter(double const icut_beta, { this->icut_beta = icut_beta; this->icut_gamma = icut_gamma; - std::cerr << " icut_beta = " << this->icut_beta << ", icut_gamma = " << this->icut_gamma << "\n"; return; } double CutoffFunction::fCOS(double r) const @@ -269,9 +266,6 @@ void CutoffFunction::fdfICOS(double r, double& fc, double& dfc) const { double const rii = this->icut_beta * rc; double const rio = this->icut_gamma * rc; - std::cerr << "DEBUG: in CutoffFunction::fdfICOS rc = " << rc << "\n"; - std::cerr << "DEBUG: in CutoffFunction::fdfICOS icut_beta = " << this->icut_beta << ", icut_gamma = " << this->icut_gamma << "\n"; - std::cerr << "DEBUG: in CutoffFunction::fdfICOS rii = " << rii << ", rio = " << rio << "\n"; if (r < rii) { fc = 0.0; dfc = 0.0; diff --git a/src/libnnp/Element.cpp b/src/libnnp/Element.cpp index a8745f2bec..6d9caff07b 100644 --- a/src/libnnp/Element.cpp +++ b/src/libnnp/Element.cpp @@ -345,7 +345,6 @@ void Element::setCutoffFunction(CutoffFunction::CutoffType const cutoffType, double const icut_gamma) { setCutoffFunction(cutoffType, cutoffAlpha); - cerr << "DEBUG: Element::SetCutoffFunction\n"; for (vector::const_iterator it = symmetryFunctions.begin(); it != symmetryFunctions.end(); ++it) { diff --git a/src/libnnp/SymFncBaseCutoff.cpp b/src/libnnp/SymFncBaseCutoff.cpp index de1ee1e4f9..c2a960d247 100644 --- a/src/libnnp/SymFncBaseCutoff.cpp +++ b/src/libnnp/SymFncBaseCutoff.cpp @@ -17,8 +17,6 @@ #include "SymFncBaseCutoff.h" #include "utility.h" #include -// for debugging -#include using namespace std; using namespace nnp; @@ -56,7 +54,6 @@ void SymFncBaseCutoff::setInnerCutoffFunction(double const icut_beta, this->icut_beta = icut_beta; this->icut_gamma = icut_gamma; fc.setInnerCutoffParameter(icut_beta, icut_gamma); - std::cerr << "DEBUG: SymFncBaseCutoff::setInnerCutoffFunction\n"; } From a0df92bc6aa6e44f6e593eae6b72dedfe974357b Mon Sep 17 00:00:00 2001 From: Yantao Xia Date: Wed, 18 Jan 2023 15:10:56 -0500 Subject: [PATCH 04/10] reverted gitignore, makefile, and version --- .gitignore | 4 +--- src/libnnp/version.h | 6 +++--- src/makefile | 2 +- 3 files changed, 5 insertions(+), 7 deletions(-) diff --git a/.gitignore b/.gitignore index 132eb96b94..257bfccc9a 100644 --- a/.gitignore +++ b/.gitignore @@ -1,7 +1,5 @@ *.o compile_commands.json .clangd -include/ -*.a -*.so + diff --git a/src/libnnp/version.h b/src/libnnp/version.h index 98c8e776b9..31bbeabbd6 100644 --- a/src/libnnp/version.h +++ b/src/libnnp/version.h @@ -18,8 +18,8 @@ #define VERSION_H #define N2P2_VERSION "v2.2.0" -#define N2P2_GIT_VERSION "a1989ee" -#define N2P2_GIT_REV "a1989eef34c75694323ca4751de75ab950bc5f79" -#define N2P2_GIT_BRANCH "ct_icos_settings" +#define N2P2_GIT_VERSION "" +#define N2P2_GIT_REV "" +#define N2P2_GIT_BRANCH "" #endif diff --git a/src/makefile b/src/makefile index 43cdd7a455..34499b8b4b 100644 --- a/src/makefile +++ b/src/makefile @@ -19,7 +19,7 @@ COMP=gnu # Possible modes are "static", "shared" and "test". # Note: For target "pynnp" there is no "static" mode, "shared" is automatically # used instead. -MODE=shared +MODE=static # Installation directory for binaries. INSTALL_BIN=$(HOME)/local/bin From 7faa37ff7bc17853cd688d0a47aaf982b3ed272b Mon Sep 17 00:00:00 2001 From: Yantao Xia Date: Wed, 18 Jan 2023 15:20:59 -0500 Subject: [PATCH 05/10] removed remaining debug messages --- .gitignore | 2 -- src/libnnp/Mode.cpp | 2 -- 2 files changed, 4 deletions(-) diff --git a/.gitignore b/.gitignore index 257bfccc9a..d305c323f2 100644 --- a/.gitignore +++ b/.gitignore @@ -1,5 +1,3 @@ *.o compile_commands.json .clangd - - diff --git a/src/libnnp/Mode.cpp b/src/libnnp/Mode.cpp index 3123e86fe1..c762395ff9 100644 --- a/src/libnnp/Mode.cpp +++ b/src/libnnp/Mode.cpp @@ -432,8 +432,6 @@ void Mode::setupCutoff() vector icut_args = split(settings["inner_cutoff"]); icut_beta = atof(icut_args.at(0).c_str()); icut_gamma = atof(icut_args.at(1).c_str()); - log << "DEBUG: Mode::icut_beta = " << std::to_string(icut_beta) << "\n"; - log << "DEBUG: Mode::icut_gamma = " << std::to_string(icut_gamma) << "\n"; } } else From 173922f35ace5bd3c3ce3db574d32e012b6b0174 Mon Sep 17 00:00:00 2001 From: Yantao Xia Date: Wed, 18 Jan 2023 15:22:28 -0500 Subject: [PATCH 06/10] removed compiled programs --- bin/nnp-predict | Bin 831424 -> 0 bytes src/application/nnp-predict | Bin 831424 -> 0 bytes 2 files changed, 0 insertions(+), 0 deletions(-) delete mode 100755 bin/nnp-predict delete mode 100755 src/application/nnp-predict diff --git a/bin/nnp-predict b/bin/nnp-predict deleted file mode 100755 index b707246c585059f49650886bb3373076cc96667e..0000000000000000000000000000000000000000 GIT binary patch literal 0 HcmV?d00001 literal 831424 zcmeEvc|cWF*Z1Cc@Bl{vXEcYafQkx&GfshuUKAC_tV}?-D#;XFOl{H-m59VfGcBJ+ z%Sszev&31;tZXuy94hOgnP!7F$@g1(?{n@2FTK6b`+V>B{n6EP*V$|R_S$Q&z4mm@ zxrf`5Qbt%fXU50EhA>LS4oVO#`Hj;j8;Uf2C9wW15Z|3yC)NOIo8XazWC^wCMWx!H z0Yb`{6_oPzw@5~ROM*BtXdB691~n`sYF9Ez5>!gk+o#K(>Vy7gC6N5f0+039uzVXN>>Zj!Y6$w><397vM{305Pu+(7q812v_CwoTU-aT@% zqI0tIiswbo>)$uJZ||6*{Ft7i-lU(fBgamrY$CgIg^)K>Jd*EwE~8{$)N2(p*1WUu 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zl!?qu=jP&_^tqg)bBJ3mJK;jfqyA0%$%d?o9Hys1J8AAmsf9W5$T@rPcbV(9O^?|20 zJ2R-4If`;38rCgYP194K-Z(bu>V~V+l5wu@mYIY1;5oT>7yLOsZ*%Obt(VTz5r;QAVa?Aw zB`+xZMam}Of-~1)PMJEA*BxcmB2i0jSqma!W`-t5o!UJarG0rvHtDAI*{%LGP@s&e zxAp>s`?=oSH=hCOf|??pP5{dc>Al5+IU2wTuUsj};T;^LTbT|WL+9$%03A4V&P`4f z8aL}$XS_a6<$WfnOT82Hs=dhE2?pKFtS9f)bcm}(qQ0lVir_%FP-!x593K$ud=#H4 z_(i=^wuJ5sN_5{4 zOILFF?3NsT%OXp&Zh2P3vI|ABr!fq4%^XEP-Mcju9IB)54qd5$Po+G4?QKA@?c5l?{DYuWj&WX-76nCY6J3AxB@- z&d6_J=|@bpuiK(bDCqksx;-t*O73gS4e6`2bS0#3H)2^YU6~=%ZgHkol-Z(Ml}-oV z9GB=ML9S^f8ejfMH)Z@0mg>L4KCjR64Ji4@2#+DE@89)l5xS=6IlH_h$iA~aKR3RIIQ41?p}hD#!X?T|Z)_Z*KxpdAw?^(AHMKTez+6AW|peaI6C zJo61bm?I5+eUhMFpWmBYg8nJ)807i+9OGvVeSVMW_AL`rZ_b~fM zwFEtGZMaPTk5aAFXE*u%iE-#J@qob!`;DSFX6W;KogFeT>H4yU>QA%%XQ`&XeSZIQ z3Hm&LY`}0woG|pO?}_5Yu}83uSl?{_TU0@hm{n{l89YZ71+8KBm)mFjE{V}2;i^8r zciIMhmeba1@yGnXQHAV3yUFjTu7&<{tO#U1rhiHwcx_3J-(x++{$pY}zFEK8FKWEL zeSY6{$=5BkYpDKYea4Fo{px$MC9N_qjn`eQ$9Sco&(HJc@c`GHFT;AFBu+<9uh&<{O@S}pV0IF`pay84OK?z7yn4>KVc{sMe% Date: Wed, 18 Jan 2023 15:23:18 -0500 Subject: [PATCH 07/10] Implemented short-distance suppression of symmetry functions --- src/libnnp/CutoffFunction.cpp | 75 +++++++++++++++++++++++++++++++++ src/libnnp/CutoffFunction.h | 22 +++++++++- src/libnnp/Element.cpp | 17 ++++++++ src/libnnp/Element.h | 11 +++++ src/libnnp/Mode.cpp | 22 +++++++++- src/libnnp/Mode.h | 3 ++ src/libnnp/Settings.cpp | 1 + src/libnnp/SymFncBaseCutoff.cpp | 9 ++++ src/libnnp/SymFncBaseCutoff.h | 17 ++++++++ src/libnnp/SymGrpBaseCutoff.h | 2 + src/libnnp/SymGrpExpAngn.cpp | 3 ++ src/libnnp/SymGrpExpRad.cpp | 3 ++ 12 files changed, 182 insertions(+), 3 deletions(-) diff --git a/src/libnnp/CutoffFunction.cpp b/src/libnnp/CutoffFunction.cpp index aeb4d4c6fc..7721e9b796 100644 --- a/src/libnnp/CutoffFunction.cpp +++ b/src/libnnp/CutoffFunction.cpp @@ -84,6 +84,13 @@ void CutoffFunction::setCutoffType(CutoffType const cutoffType) dfPtr = &CutoffFunction:: dfCORE; fdfPtr = &CutoffFunction::fdfCORE; } + else if (cutoffType == CT_ICOS) + { + fPtr = &CutoffFunction:: fICOS; + dfPtr = &CutoffFunction:: dfICOS; + fdfPtr = &CutoffFunction::fdfICOS; + } + else { throw invalid_argument("ERROR: Unknown cutoff type.\n"); @@ -111,6 +118,13 @@ void CutoffFunction::setCutoffParameter(double const alpha) return; } +void CutoffFunction::setInnerCutoffParameter(double const icut_beta, + double const icut_gamma) +{ + this->icut_beta = icut_beta; + this->icut_gamma = icut_gamma; + return; +} double CutoffFunction::fCOS(double r) const { if (r < rci) return 1.0; @@ -211,3 +225,64 @@ void CutoffFunction::fdfCORE(double r, double& fc, double& dfc) const dfc *= iw; return; } + +double CutoffFunction::fICOS(double r) const +{ + double const rii = this->icut_beta * rc; + double const rio = this->icut_gamma * rc; + if (r < rii) + return 0.0; + else if (r >= rii && r <= rio) { + double const x = (r - rii) / (rio - rii); + return 0.5 * (-cos(PI * x) + 1.0); + } + else if (r > rio && r < rci) + return 1.0; + else { + double const x = (r - rci) / (rc - rci); + return 0.5 * (cos(PI * x) + 1.0); + } +} + +double CutoffFunction::dfICOS(double r) const +{ + double const rii = this->icut_beta * rc; + double const rio = this->icut_gamma * rc; + if (r < rii) + return 0.0; + else if (r >= rii && r <= rio) { + double const x = (r - rii) / (rio - rii); + return 0.5 * PI * sin(PI * x) / (rio - rii); + } + else if (r > rio && r < rci) + return 0.0; + else { + double const x = (r - rci) / (rc - rci); + return -0.5 * PI * cos(PI * x) / (rc - rci); + } +} + +void CutoffFunction::fdfICOS(double r, double& fc, double& dfc) const +{ + double const rii = this->icut_beta * rc; + double const rio = this->icut_gamma * rc; + if (r < rii) { + fc = 0.0; + dfc = 0.0; + } + else if (r >= rii && r <= rio) { + double const x = (r - rii) / (rio - rii); + fc = 0.5 * (-cos(PI * x) + 1.0); + dfc = 0.5 * PI * sin(PI * x) / (rio - rii); + } + else if (r > rio && r < rci){ + fc = 1.0; + dfc = 0.0; + } + else if (r >= rci){ + double const x = (r - rci) / (rc - rci); + fc = 0.5 * (cos(PI * x) + 1.0); + dfc = -0.5 * PI * cos(PI * x) / (rc - rci); + } + return; +} diff --git a/src/libnnp/CutoffFunction.h b/src/libnnp/CutoffFunction.h index 3281efbbb5..1a0e7b62a2 100644 --- a/src/libnnp/CutoffFunction.h +++ b/src/libnnp/CutoffFunction.h @@ -68,7 +68,10 @@ class CutoffFunction CT_POLY3, /** @f$f(x) = (x(x((315 - 70x)x - 540) + 420) - 126)x^5 + 1@f$ */ - CT_POLY4 + CT_POLY4, + /** @f$f(x) = 1/2(-\cos(2\pi x) + 1)@f$ + */ + CT_ICOS }; /** Constructor, initializes to ´CT_HARD´. @@ -99,6 +102,14 @@ class CutoffFunction * @param[in] alpha Width parameter @f$\alpha@f$. */ void setCutoffParameter(double const alpha); + /* Set parameter for inner cutoff + * + * @param[in] icut_beta inner cutoff function parameter icut_beta + * @param[in] icut_gamma inner cutoff function parameter icut_gamma + */ + void setInnerCutoffParameter(double const icut_beta, + double const icut_gamma); + /** Getter for #alpha. * * @return Cutoff parameter used. @@ -145,6 +156,11 @@ class CutoffFunction double iw; /// Core functions used by POLYN, if any. CoreFunction core; + /// inner cutoff function parameter beta + double icut_beta; + /// inner cutoff function parameter gamma + double icut_gamma; + /// Function pointer to f. double (CutoffFunction::*fPtr)(double r) const; /// Function pointer to df. @@ -174,6 +190,10 @@ class CutoffFunction double fCORE (double r) const; double dfCORE (double r) const; void fdfCORE (double r, double& fc, double& dfc) const; + + double fICOS (double r) const; + double dfICOS (double r) const; + void fdfICOS (double r, double& fc, double& dfc) const; }; ////////////////////////////////// diff --git a/src/libnnp/Element.cpp b/src/libnnp/Element.cpp index f79fe35b50..6d9caff07b 100644 --- a/src/libnnp/Element.cpp +++ b/src/libnnp/Element.cpp @@ -339,6 +339,23 @@ void Element::setCutoffFunction(CutoffFunction::CutoffType const cutoffType, return; } +void Element::setCutoffFunction(CutoffFunction::CutoffType const cutoffType, + double const cutoffAlpha, + double const icut_beta, + double const icut_gamma) +{ + setCutoffFunction(cutoffType, cutoffAlpha); + for (vector::const_iterator + it = symmetryFunctions.begin(); it != symmetryFunctions.end(); ++it) + { + SymFncBaseCutoff* sfcb = dynamic_cast(*it); + if (sfcb != nullptr) + { + sfcb->setInnerCutoffFunction(icut_beta, icut_gamma); + } + } + +} void Element::setScalingNone() const { for (size_t i = 0; i < symmetryFunctions.size(); ++i) diff --git a/src/libnnp/Element.h b/src/libnnp/Element.h index 80286e7ece..2115dd7e63 100644 --- a/src/libnnp/Element.h +++ b/src/libnnp/Element.h @@ -124,6 +124,17 @@ class Element void setCutoffFunction( CutoffFunction::CutoffType const cutoffType, double const cutoffAlpha); + /** Set cutoff function for all symmetry functions. + * + * @param[in] cutoffType Type of cutoff function. + * @param[in] cutoffAlpha Cutoff parameter for all functions. + */ + void setCutoffFunction( + CutoffFunction::CutoffType const cutoffType, + double const cutoffAlpha, + double const icut_beta, + double const icut_gamma); + /** Set no scaling of symmetry function. * * Still scaling factors need to be initialized. diff --git a/src/libnnp/Mode.cpp b/src/libnnp/Mode.cpp index b393bd55d8..c762395ff9 100644 --- a/src/libnnp/Mode.cpp +++ b/src/libnnp/Mode.cpp @@ -421,6 +421,19 @@ void Mode::setupCutoff() log << "f(r) = 1\n"; log << "WARNING: Hard cutoff used!\n"; } + else if (cutoffType == CutoffFunction::CT_ICOS) + { + log << strpr("CutoffFunction::CT_ICOS (%d)\n", cutoffType); + log << "x := (r - rc * alpha) / (rc - rc * alpha)\n"; + log << "f(x) = 1/2 * (-cos(2*pi*x) + 1)\n"; + + if (settings.keywordExists("inner_cutoff")) + { + vector icut_args = split(settings["inner_cutoff"]); + icut_beta = atof(icut_args.at(0).c_str()); + icut_gamma = atof(icut_args.at(1).c_str()); + } + } else { throw invalid_argument("ERROR: Unknown cutoff type.\n"); @@ -474,8 +487,13 @@ void Mode::setupSymmetryFunctions() { if (normalize) it->changeLengthUnitSymmetryFunctions(convLength); it->sortSymmetryFunctions(); - maxCutoffRadius = max(it->getMaxCutoffRadius(), maxCutoffRadius); - it->setCutoffFunction(cutoffType, cutoffAlpha); + maxCutoffRadius = max(it->getMaxCutoffRadius(), maxCutoffRadius); + + if (settings.keywordExists("inner_cutoff")) { + it->setCutoffFunction(cutoffType, cutoffAlpha, icut_beta, icut_gamma); + } else { + it->setCutoffFunction(cutoffType, cutoffAlpha); + } log << strpr("Short range atomic symmetry functions element %2s :\n", it->getSymbol().c_str()); log << "--------------------------------------------------" diff --git a/src/libnnp/Mode.h b/src/libnnp/Mode.h index 423dd6aa09..b647737fcd 100644 --- a/src/libnnp/Mode.h +++ b/src/libnnp/Mode.h @@ -527,6 +527,9 @@ class Mode CutoffFunction::CutoffType cutoffType; std::vector elements; + double icut_beta; + double icut_gamma; + /** Read in weights for a specific type of neural network. * * @param[in] type Actual network type to initialize ("short" or "charge"). diff --git a/src/libnnp/Settings.cpp b/src/libnnp/Settings.cpp index 1cd7f05760..c137aa12c2 100644 --- a/src/libnnp/Settings.cpp +++ b/src/libnnp/Settings.cpp @@ -37,6 +37,7 @@ map> const createKnownKeywordsMap() m["elements" ] = ""; m["atom_energy" ] = ""; m["cutoff_type" ] = ""; + m["inner_cutoff" ] = ""; m["symfunction_short" ] = ""; m["scale_symmetry_functions" ] = ""; m["scale_min_short" ] = ""; diff --git a/src/libnnp/SymFncBaseCutoff.cpp b/src/libnnp/SymFncBaseCutoff.cpp index cffde47c07..c2a960d247 100644 --- a/src/libnnp/SymFncBaseCutoff.cpp +++ b/src/libnnp/SymFncBaseCutoff.cpp @@ -48,6 +48,15 @@ void SymFncBaseCutoff::setCutoffFunction( return; } +void SymFncBaseCutoff::setInnerCutoffFunction(double const icut_beta, + double const icut_gamma) +{ + this->icut_beta = icut_beta; + this->icut_gamma = icut_gamma; + fc.setInnerCutoffParameter(icut_beta, icut_gamma); +} + + SymFncBaseCutoff::SymFncBaseCutoff(size_t type, ElementMap const& elementMap) : SymFnc(type, elementMap), diff --git a/src/libnnp/SymFncBaseCutoff.h b/src/libnnp/SymFncBaseCutoff.h index 95cea33f9a..9da5279d73 100644 --- a/src/libnnp/SymFncBaseCutoff.h +++ b/src/libnnp/SymFncBaseCutoff.h @@ -45,6 +45,14 @@ class SymFncBaseCutoff : public SymFnc void setCutoffFunction(CutoffFunction:: CutoffType cutoffType, double cutoffAlpha); + /** Set cutoff function type and parameter. + * + * @param[in] icut_beta Inner cutoff function parameter beta + * @param[in] icut_gamma Inner cutoff function parameter gamma + */ + void setInnerCutoffFunction(double icut_beta, + double icut_gamma); + /** Get private #cutoffAlpha member variable. */ double getCutoffAlpha() const; @@ -56,6 +64,9 @@ class SymFncBaseCutoff : public SymFnc CutoffFunction:: CutoffType getCutoffType() const; + double geticut_beta() const; + double geticut_gamma() const; + protected: /// Cutoff parameter @f$\alpha@f$. double cutoffAlpha; @@ -66,6 +77,8 @@ class SymFncBaseCutoff : public SymFnc /// Cutoff type used by this symmetry function. CutoffFunction::CutoffType cutoffType; + double icut_beta; + double icut_gamma; /** Constructor, initializes #type. */ SymFncBaseCutoff(std::size_t type, ElementMap const&); @@ -82,7 +95,11 @@ inline CutoffFunction::CutoffType SymFncBaseCutoff::getCutoffType() const { return cutoffType; } + +inline double SymFncBaseCutoff::geticut_beta() const { return icut_beta; } +inline double SymFncBaseCutoff::geticut_gamma() const { return icut_gamma; } } + #endif diff --git a/src/libnnp/SymGrpBaseCutoff.h b/src/libnnp/SymGrpBaseCutoff.h index 25303a4c8e..11d4bda75f 100644 --- a/src/libnnp/SymGrpBaseCutoff.h +++ b/src/libnnp/SymGrpBaseCutoff.h @@ -37,6 +37,8 @@ class SymGrpBaseCutoff : public SymGrp double rc; /// Cutoff function parameter @f$\alpha@f$ (common feature). double cutoffAlpha; + double icut_beta; + double icut_gamma; /// Subtype string (specifies cutoff type) (common feature). std::string subtype; /// Cutoff function used by this symmetry function group. diff --git a/src/libnnp/SymGrpExpAngn.cpp b/src/libnnp/SymGrpExpAngn.cpp index 4df61b8597..9b43d0b395 100644 --- a/src/libnnp/SymGrpExpAngn.cpp +++ b/src/libnnp/SymGrpExpAngn.cpp @@ -82,10 +82,13 @@ bool SymGrpExpAngn::addMember(SymFnc const* const symmetryFunction) e1 = sf->getE1(); e2 = sf->getE2(); convLength = sf->getConvLength(); + icut_beta = sf->geticut_beta(); + icut_gamma = sf->geticut_gamma(); fc.setCutoffType(cutoffType); fc.setCutoffRadius(rc); fc.setCutoffParameter(cutoffAlpha); + fc.setInnerCutoffParameter(icut_beta, icut_gamma); } if (sf->getCutoffType() != cutoffType ) return false; diff --git a/src/libnnp/SymGrpExpRad.cpp b/src/libnnp/SymGrpExpRad.cpp index 5e2a43766e..d65ce11a02 100644 --- a/src/libnnp/SymGrpExpRad.cpp +++ b/src/libnnp/SymGrpExpRad.cpp @@ -85,10 +85,13 @@ bool SymGrpExpRad::addMember(SymFnc const* const symmetryFunction) rc = sf->getRc(); e1 = sf->getE1(); convLength = sf->getConvLength(); + icut_beta = sf->geticut_beta(); + icut_gamma = sf->geticut_gamma(); fc.setCutoffType(cutoffType); fc.setCutoffRadius(rc); fc.setCutoffParameter(cutoffAlpha); + fc.setInnerCutoffParameter(icut_beta, icut_gamma); } if (sf->getCutoffType() != cutoffType ) return false; From 0e88945ef27c243b75023dcdbb975a55ab9c0240 Mon Sep 17 00:00:00 2001 From: Yantao Xia Date: Sun, 9 Apr 2023 01:30:10 -0400 Subject: [PATCH 08/10] corrected dficos --- .gitignore | 5 +++++ src/libnnp/CutoffFunction.cpp | 4 ++-- src/libnnp/version.h | 6 +++--- src/makefile | 4 ++-- src/makefile.gnu | 4 ++-- src/makefile.intel | 2 +- 6 files changed, 15 insertions(+), 10 deletions(-) diff --git a/.gitignore b/.gitignore index d305c323f2..0ea92b1da5 100644 --- a/.gitignore +++ b/.gitignore @@ -1,3 +1,8 @@ *.o compile_commands.json .clangd +lib/ +bin/ +include/ +application/ +*.so \ No newline at end of file diff --git a/src/libnnp/CutoffFunction.cpp b/src/libnnp/CutoffFunction.cpp index 7721e9b796..dc70a296e0 100644 --- a/src/libnnp/CutoffFunction.cpp +++ b/src/libnnp/CutoffFunction.cpp @@ -258,7 +258,7 @@ double CutoffFunction::dfICOS(double r) const return 0.0; else { double const x = (r - rci) / (rc - rci); - return -0.5 * PI * cos(PI * x) / (rc - rci); + return -0.5 * PI * sin(PI * x) / (rc - rci); } } @@ -282,7 +282,7 @@ void CutoffFunction::fdfICOS(double r, double& fc, double& dfc) const else if (r >= rci){ double const x = (r - rci) / (rc - rci); fc = 0.5 * (cos(PI * x) + 1.0); - dfc = -0.5 * PI * cos(PI * x) / (rc - rci); + dfc = -0.5 * PI * sin(PI * x) / (rc - rci); } return; } diff --git a/src/libnnp/version.h b/src/libnnp/version.h index 31bbeabbd6..67bbc8fdb8 100644 --- a/src/libnnp/version.h +++ b/src/libnnp/version.h @@ -18,8 +18,8 @@ #define VERSION_H #define N2P2_VERSION "v2.2.0" -#define N2P2_GIT_VERSION "" -#define N2P2_GIT_REV "" -#define N2P2_GIT_BRANCH "" +#define N2P2_GIT_VERSION "173922f" +#define N2P2_GIT_REV "173922f35ace5bd3c3ce3db574d32e012b6b0174" +#define N2P2_GIT_BRANCH "ct_icos_settings" #endif diff --git a/src/makefile b/src/makefile index 34499b8b4b..472e55e25e 100644 --- a/src/makefile +++ b/src/makefile @@ -13,13 +13,13 @@ PROJECT_LIB=$(PROJECT_DIR)/lib # GENERAL SETTINGS ############################################################################### # Default compiler (gnu/intel/llvm). -COMP=gnu +COMP=intel # Default build mode. # Possible modes are "static", "shared" and "test". # Note: For target "pynnp" there is no "static" mode, "shared" is automatically # used instead. -MODE=static +MODE=shared # Installation directory for binaries. INSTALL_BIN=$(HOME)/local/bin diff --git a/src/makefile.gnu b/src/makefile.gnu index f7e3062b4f..9c48e892ac 100644 --- a/src/makefile.gnu +++ b/src/makefile.gnu @@ -5,8 +5,8 @@ ############################################################################### # Enter here paths to GSL or EIGEN if they are not in your standard include # path. DO NOT completely remove the entry, leave at least "./". -PROJECT_GSL=./ -PROJECT_EIGEN=/usr/include/eigen3/ +PROJECT_GSL=.//jet/home/xyttyxyx/selfcompiled-programs/lib/ +PROJECT_EIGEN=/jet/home/xyttyxyx/selfcompiled-programs/compile/eigen-3.3.9/ ############################################################################### # COMPILERS AND FLAGS diff --git a/src/makefile.intel b/src/makefile.intel index 657a5dbffe..5d8e895b60 100644 --- a/src/makefile.intel +++ b/src/makefile.intel @@ -12,7 +12,7 @@ PROJECT_EIGEN=/usr/include/eigen3/ # COMPILERS AND FLAGS ############################################################################### PROJECT_CC=icpc -PROJECT_MPICC=mpiicpc +PROJECT_MPICC=mpicxx # OpenMP parallelization is disabled by default, add flag "-qopenmp" to enable. PROJECT_CFLAGS=-O3 -xHost -std=c++11 -ipo PROJECT_CFLAGS_MPI=-Wno-long-long From 11e13947584c7438c91b94b8c13cf51c06f313aa Mon Sep 17 00:00:00 2001 From: Yantao Xia Date: Fri, 21 Apr 2023 18:54:33 -0400 Subject: [PATCH 09/10] turning off neighbor count warning by default --- src/makefile.intel | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/makefile.intel b/src/makefile.intel index 5d8e895b60..e8f313048d 100644 --- a/src/makefile.intel +++ b/src/makefile.intel @@ -41,7 +41,7 @@ PROJECT_LDFLAGS_BLAS=-lmkl_intel_lp64 -lmkl_sequential -lmkl_core -lpthread -lm #PROJECT_OPTIONS+= -DN2P2_NO_TIME # Disable check for low number of neighbors. -#PROJECT_OPTIONS+= -DN2P2_NO_NEIGH_CHECK +PROJECT_OPTIONS+= -DN2P2_NO_NEIGH_CHECK # Use alternative (older) memory layout for symmetry function derivatives. #PROJECT_OPTIONS+= -DN2P2_FULL_SFD_MEMORY From 6a48aaf0e9614f449b242bcda4a9899ef0fc9d4e Mon Sep 17 00:00:00 2001 From: Yantao Xia Date: Fri, 21 Apr 2023 16:04:59 -0700 Subject: [PATCH 10/10] restored version.h to cleaned state --- src/libnnp/version.h | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/src/libnnp/version.h b/src/libnnp/version.h index 67bbc8fdb8..31bbeabbd6 100644 --- a/src/libnnp/version.h +++ b/src/libnnp/version.h @@ -18,8 +18,8 @@ #define VERSION_H #define N2P2_VERSION "v2.2.0" -#define N2P2_GIT_VERSION "173922f" -#define N2P2_GIT_REV "173922f35ace5bd3c3ce3db574d32e012b6b0174" -#define N2P2_GIT_BRANCH "ct_icos_settings" +#define N2P2_GIT_VERSION "" +#define N2P2_GIT_REV "" +#define N2P2_GIT_BRANCH "" #endif