/usr/include/chemps2/TwoDMstorage.h is in libchemps2-dev 1.6-3.
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CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry
Copyright (C) 2013-2015 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 TWODMSTORAGE_CHEMPS2_H
#define TWODMSTORAGE_CHEMPS2_H
#include "Irreps.h"
namespace CheMPS2{
/** TwoDMstorage class.
\author Sebastian Wouters <sebastianwouters@gmail.com>
\date June 20, 2014
Container class for 2DM storage. The 2DM-A and 2DM-B have 4-fold permutation symmetry. Currently only the sparsity due to the Abelian point group symmetry (real character table; see Irreps.h) is taken into account.
*/
class TwoDMstorage{
public:
//! Constructor
/** \param nGroup The symmetry group number (see Irreps.h)
\param IrrepSizes Array with length the number of irreps of the specified group, containing the number of orbitals of that irrep */
TwoDMstorage(const int nGroup, const int * IrrepSizes);
//! Destructor
virtual ~TwoDMstorage();
//! Set an element
/** \param irrep_i The irrep number of the first orbital (see Irreps.h)
\param irrep_j The irrep number of the second orbital
\param irrep_k The irrep number of the third orbital
\param irrep_l The irrep number of the fourth orbital
\param i The first index (within the symmetry block)
\param j The second index (within the symmetry block)
\param k The third index (within the symmetry block)
\param l The fourth index (within the symmetry block)
\param val The value to which the element of the matrix should be set */
void set(const int irrep_i, const int irrep_j, const int irrep_k, const int irrep_l, const int i, const int j, const int k, const int l, const double val);
//! Get an element
/** \param irrep_i The irrep number of the first orbital (see Irreps.h)
\param irrep_j The irrep number of the second orbital
\param irrep_k The irrep number of the third orbital
\param irrep_l The irrep number of the fourth orbital
\param i The first index (within the symmetry block)
\param j The second index (within the symmetry block)
\param k The third index (within the symmetry block)
\param l The fourth index (within the symmetry block) */
double get(const int irrep_i, const int irrep_j, const int irrep_k, const int irrep_l, const int i, const int j, const int k, const int l) const;
//! Save the TwoDMstorage object
/** \param name filename */
void save(const std::string name) const;
//! Load the TwoDMstorage object
/** \param name filename */
void read(const std::string name);
//! Set all 2-RDM elements to zero
void Clear();
//! Add the 2-RDM elements of all MPI processes
void mpi_allreduce();
private:
//Contains the group number, the number of irreps, and the multiplication table
Irreps SymmInfo;
//Array with length the number of irreps of the specified group, containing the number of orbitals of that irrep
int * Isizes;
/*The following conventions are used for storage:
- 4-fold permutation symmetry: 2DM_ijkl = 2DM_jilk = 2DM_klij = 2DM_lkji
- Abelian point group symmetry: I_i x I_j = I_k x I_l
- Reorder indices untill irreps I_i <= {I_j , I_k , I_l}
- Icenter = I_i x I_j = I_k x I_l
- storage[Icenter][I_i][I_k - I_i][ i + dim_i * ( j + dim_j * ( k + dim_k * l ) ) ]
with * I_i given
* I_j = I_i x I_center >= I_i
* I_k >= I_i given
* I_l = Icenter x I_k with I_l >= I_i */
long long *** storage;
//Calculate the number of elements --> true means allocate the storage and false means deallocate the storage!
long long calcNumberOfElements(const bool allocateStorage);
//The number of TwoDMstorage elements
long long arrayLength;
//The actual TwoDM elements
double * theElements;
//Functions to get the correct pointer to memory
long long getPointer(const int irrep_i, const int irrep_j, const int irrep_k, const int irrep_l, const int i, const int j, const int k, const int l) const;
};
}
#endif
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