/usr/include/chemps2/DMRGSCFrotations.h is in libchemps2-dev 1.8.5-1.
This file is owned by root:root, with mode 0o644.
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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 DMRGSCFROTATIONS_CHEMPS2_H
#define DMRGSCFROTATIONS_CHEMPS2_H
#include "Options.h"
#include "Hamiltonian.h"
#include "DMRGSCFunitary.h"
#include "DMRGSCFintegrals.h"
#include "MyHDF5.h"
namespace CheMPS2{
/** DMRGSCFrotations class.
\author Sebastian Wouters <sebastianwouters@gmail.com>
\date August 14, 2014
The DMRGSCFrotations class performs the two-body matrix element rotations for the DMRGSCF and Edmiston-Ruedenberg classes.
*/
class DMRGSCFrotations{
public:
//! Fill the rotated two-body matrix elements for the space. If the blocks become too large, disk is used.
/** \param ORIG_VMAT The FourIndex object with the original ERI.
\param NEW_VMAT The FourIndex object where the new ERI should be stored.
\param ROT_TEI The rotated two-body matrix elements are stored here.
\param space1 Orbital space 1 (O, A, V, C, or F).
\param space2 Orbital space 2 (O, A, V, C, or F).
\param space3 Orbital space 3 (O, A, V, C, or F).
\param space4 Orbital space 4 (O, A, V, C, or F).
\param idx The DMRGSCF indices.
\param umat The unitary matrix to rotate ORIG_VMAT to NEW_VMAT.
\param mem1 Work memory with at least the size max(linsize of irreps)^4.
\param mem2 Work memory with at least the size max(linsize of irreps)^4.
\param mem_size Sizes of the work memories.
\param filename Where to store the temporary intermediate objects. */
static void rotate( const FourIndex * ORIG_VMAT, FourIndex * NEW_VMAT, DMRGSCFintegrals * ROT_TEI, const char space1, const char space2, const char space3, const char space4, DMRGSCFindices * idx, DMRGSCFunitary * umat, double * mem1, double * mem2, const int mem_size, const string filename );
private:
// Blockwise rotations
static void blockwise_first( double * origin, double * target, int orig1, int dim2, const int dim34, double * umat1, int new1, int lda1 );
static void blockwise_second( double * origin, double * target, int dim1, int orig2, const int dim34, double * umat2, int new2, int lda2 );
static void blockwise_third( double * origin, double * target, const int dim12, int orig3, const int dim4, double * umat3, int new3, int lda3 );
static void blockwise_fourth( double * origin, double * target, const int dim12, int dim3, int orig4, double * umat4, int new4, int lda4 );
// Space sizes
static int dimension( DMRGSCFindices * idx, const int irrep, const char space );
static int jump( DMRGSCFindices * idx, const int irrep, const char space );
// Copy the required integrals from ORIG_VMAT to eri
static void fetch( double * eri, const FourIndex * ORIG_VMAT, const int irrep1, const int irrep2, const int irrep3, const int irrep4, DMRGSCFindices * idx, const int start, const int stop, const bool pack );
// Unpack the second coulomb pair
static void unpackage_second( double * mem1, double * mem2, const int SIZE, const int ORIG );
// Pack the first coulomb pair
static void package_first( double * mem1, double * mem2, const int NEW, const int PACKED, const int SIZE );
// Copy the rotated integrals from eri to NEW_VMAT or ROT_TEI, depending on 'space'
static void write( double * eri, FourIndex * NEW_VMAT, DMRGSCFintegrals * ROT_TEI, const char space1, const char space2, const char space3, const char space4, const int irrep1, const int irrep2, const int irrep3, const int irrep4, DMRGSCFindices * idx, const int start, const int stop, const bool pack );
// HDF5 file handling
static void open_file( hid_t * file_id, hid_t * dspc_id, hid_t * dset_id, const int first, const int second, const string filename );
static void write_file( hid_t dspc_id, hid_t dset_id, double * eri, const int start, const int size, const int first_write );
static void read_file( hid_t dspc_id, hid_t dset_id, double * eri, const int start, const int size, const int second_read );
static void close_file( hid_t file_id, hid_t dspc_id, hid_t dset_id );
};
}
#endif
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