/usr/include/chemps2/Excitation.h is in libchemps2-dev 1.8.5-1.
This file is owned by root:root, with mode 0o644.
The actual contents of the file can be viewed below.
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 | /*
CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry
Copyright (C) 2013-2018 Sebastian Wouters
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 2 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, write to the Free Software Foundation, Inc.,
51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
*/
#ifndef EXCITATION_CHEMPS2_H
#define EXCITATION_CHEMPS2_H
#include "TensorL.h"
#include "TensorO.h"
#include "SyBookkeeper.h"
#include "Sobject.h"
#include "Options.h"
namespace CheMPS2{
/** Excitation class.
\author Sebastian Wouters <sebastianwouters@gmail.com>
\date April 8, 2016
The Excitation class contains multipliction routines to calculate ( alpha * E_tl + beta * E_lt + gamma ) x vector, where the orbital irreps of l and t are the same. */
class Excitation{
public:
//! Matrix-vector multiplication S_up = ( alpha * E_{orb1,orb2} + beta * E_{orb2,orb1} + gamma ) x S_down
/** \param book_up The upper symmetry bookkeeper (result vector)
\param book_down The lower symmetry bookkeeper (origin vector)
\param orb1 The first orbital with orb1 < orb2
\param orb2 The second orbital with orb1 < orb2
\param alpha Prefactor of E_{orb1,orb2}
\param beta Prefactor of E_{orb2,orb1}
\param gamma Prefactor of operator 1
\param S_up Where the result should be stored
\param S_down The original S-object
\param overlaps Overlap tensors
\param regular Regular renormalized single quantized operator
\param trans Transposed renormalized single quantized operator */
static double matvec( const SyBookkeeper * book_up, const SyBookkeeper * book_down, const int orb1, const int orb2, const double alpha, const double beta, const double gamma, Sobject * S_up, Sobject * S_down, TensorO ** overlaps, TensorL ** regular, TensorL ** trans );
private:
static void clear( const int ikappa, Sobject * S_up );
static double neighbours( const int ikappa, const SyBookkeeper * book_up, const SyBookkeeper * book_down, const double alpha, const double beta, const double gamma, Sobject * S_up, Sobject * S_down );
static void first_left( const int ikappa, const SyBookkeeper * book_up, const SyBookkeeper * book_down, const double alpha, Sobject * S_up, Sobject * S_down, TensorL * Rtrans );
static void second_left( const int ikappa, const SyBookkeeper * book_up, const SyBookkeeper * book_down, const double beta, Sobject * S_up, Sobject * S_down, TensorL * Rregular );
static double third_left( const int ikappa, const SyBookkeeper * book_up, const SyBookkeeper * book_down, const double gamma, Sobject * S_up, Sobject * S_down, TensorO * Rovlp, double * workmem );
static void first_right( const int ikappa, const SyBookkeeper * book_up, const SyBookkeeper * book_down, const double alpha, Sobject * S_up, Sobject * S_down, TensorL * Ltrans );
static void second_right( const int ikappa, const SyBookkeeper * book_up, const SyBookkeeper * book_down, const double beta, Sobject * S_up, Sobject * S_down, TensorL * Lregular );
static double third_right( const int ikappa, const SyBookkeeper * book_up, const SyBookkeeper * book_down, const double gamma, Sobject * S_up, Sobject * S_down, TensorO * Lovlp, double * workmem );
static void first_middle( const int ikappa, const SyBookkeeper * book_up, const SyBookkeeper * book_down, const double alpha, Sobject * S_up, Sobject * S_down, TensorL * Ltrans, TensorL * Rtrans, double * workmem );
static void second_middle( const int ikappa, const SyBookkeeper * book_up, const SyBookkeeper * book_down, const double beta, Sobject * S_up, Sobject * S_down, TensorL * Lregular, TensorL * Rregular, double * workmem );
static double third_middle( const int ikappa, const SyBookkeeper * book_up, const SyBookkeeper * book_down, const double gamma, Sobject * S_up, Sobject * S_down, TensorO * Lovlp, TensorO * Rovlp, double * workmem1, double * workmem2 );
};
}
#endif
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