6a99f5b5c5
- no auto-download of user-pace src yet - lib/pace/*.cpp,*.h are provided explicitly yet. - implement CMake integration in USER-PACE.cmake and in CMakeLists.txt
135 lines
4.4 KiB
C++
135 lines
4.4 KiB
C++
/*
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* Performant implementation of atomic cluster expansion and interface to LAMMPS
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*
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* Copyright 2021 (c) Yury Lysogorskiy^1, Cas van der Oord^2, Anton Bochkarev^1,
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* Sarath Menon^1, Matteo Rinaldi^1, Thomas Hammerschmidt^1, Matous Mrovec^1,
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* Aidan Thompson^3, Gabor Csanyi^2, Christoph Ortner^4, Ralf Drautz^1
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*
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* ^1: Ruhr-University Bochum, Bochum, Germany
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* ^2: University of Cambridge, Cambridge, United Kingdom
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* ^3: Sandia National Laboratories, Albuquerque, New Mexico, USA
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* ^4: University of British Columbia, Vancouver, BC, Canada
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*
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*
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* See the LICENSE file.
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* This FILENAME is free software: you can redistribute it and/or modify
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* it under the terms of the GNU General Public License as published by
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* the Free Software Foundation, either version 3 of the License, or
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* (at your option) any later version.
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* This program is distributed in the hope that it will be useful,
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* but WITHOUT ANY WARRANTY; without even the implied warranty of
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* MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
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* GNU General Public License for more details.
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* You should have received a copy of the GNU General Public License
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* along with this program. If not, see <http://www.gnu.org/licenses/>.
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*/
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// Created by Ralf Drautz, Yury Lysogorskiy
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#ifndef ACE_SPHERICAL_CART_H
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#define ACE_SPHERICAL_CART_H
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#include <cmath>
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#include "ace_arraynd.h"
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#include "ace_array2dlm.h"
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#include "ace_complex.h"
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#include "ace_types.h"
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using namespace std;
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const DOUBLE_TYPE sq1o4pi = 0.28209479177387814347; // sqrt(1/(4*pi))
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const DOUBLE_TYPE sq4pi = 3.54490770181103176384; // sqrt(4*pi)
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const DOUBLE_TYPE sq3 = 1.73205080756887719318;//sqrt(3), numpy
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const DOUBLE_TYPE sq3o2 = 1.22474487139158894067;//sqrt(3/2), numpy
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//definition of common factor for spherical harmonics = Y00
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//const DOUBLE_TYPE Y00 = sq1o4pi;
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const DOUBLE_TYPE Y00 = 1;
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/**
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Class to store spherical harmonics and their associated functions. \n
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All the associated members such as \f$ P_{lm}, Y_{lm}\f$ etc are one dimensional arrays of length (L+1)*(L+2)/2. \n
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The value that corresponds to a particular l, m configuration can be accessed through a \code ylm(l,m) \endcode \n
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*/
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class ACECartesianSphericalHarmonics {
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public:
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/**
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int, the number of spherical harmonics to be found
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*/
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LS_TYPE lmax;
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/**
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* Default constructor
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*/
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ACECartesianSphericalHarmonics() = default;
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/**
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* Parametrized constructor. Dynamically initialises all the arrays.
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* @param lmax maximum orbital moment
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*/
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explicit ACECartesianSphericalHarmonics(LS_TYPE lmax);
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/**
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* Initialize internal arrays and precompute necessary coefficients
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* @param lm maximum orbital moment
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*/
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void init(LS_TYPE lm);
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/**
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* Destructor
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*/
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~ACECartesianSphericalHarmonics();
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/**
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* Precompute necessaary helper arrays Precomputes the value of \f$ a_{lm}, b_{lm}, c_l, d_l \f$
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*/
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void pre_compute();
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/**
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Function that computes \f$ \bar{P}_{lm} \f$ for the corresponding lmax value
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Input is \f$ \hat{r}_z \f$ which is the $z$-component of the bond direction.
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For each \f$ \hat{r}_z \f$, this computes the whole range of \f$ \bar{P}_{lm} \f$ values
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and its derivatives upto the lmax specified, which is a member of the class.
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@param rz, DOUBLE_TYPE
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@returns None
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*/
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void compute_barplm(DOUBLE_TYPE rz, LS_TYPE lmaxi);
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/**
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Function that computes \f$ Y_{lm} \f$ for the corresponding lmax value
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Input is the bond-directon vector \f$ \hat{r}_x, \hat{r}_y, \hat{r}_z \f$
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Each \f$ Y_{lm} \f$ value is a ACEComplex object with real and imaginary parts. This function also
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finds the derivatives, which are stored in the Dycomponent class, with each component being a
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ACEComplex object.
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@param rx, DOUBLE_TYPE
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@param ry, DOUBLE_TYPE
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@param rz, DOUBLE_TYPE
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@param lmaxi, int
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*/
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void compute_ylm(DOUBLE_TYPE rx, DOUBLE_TYPE ry, DOUBLE_TYPE rz, LS_TYPE lmaxi);
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Array2DLM<DOUBLE_TYPE> alm;
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Array2DLM<DOUBLE_TYPE> blm;
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Array1D<DOUBLE_TYPE> cl;
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Array1D<DOUBLE_TYPE> dl;
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Array2DLM<DOUBLE_TYPE> plm;
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Array2DLM<DOUBLE_TYPE> dplm;
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Array2DLM<ACEComplex> ylm; ///< Values of all spherical harmonics after \code compute_ylm(rx,ry,rz, lmaxi) \endcode call
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Array2DLM<ACEDYcomponent> dylm;///< Values of gradients of all spherical harmonics after \code compute_ylm(rx,ry,rz, lmaxi) \endcode call
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};
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#endif
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