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/*
CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry
Copyright (C) 2013-2021 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.
*/
#include <math.h>
#include <string>
#include <sstream>
#include <hdf5.h>
#include "DMRGSCFmatrix.h"
#include "MPIchemps2.h"
using std::string;
CheMPS2::DMRGSCFmatrix::DMRGSCFmatrix( const DMRGSCFindices * iHandler ){
this->iHandler = iHandler;
this->num_irreps = iHandler->getNirreps();
entries = new double*[ num_irreps ];
for ( int irrep = 0; irrep < num_irreps; irrep++ ){
const int NORB = iHandler->getNORB( irrep );
entries[ irrep ] = new double[ NORB * NORB ];
}
}
CheMPS2::DMRGSCFmatrix::~DMRGSCFmatrix(){
for ( int irrep = 0; irrep < num_irreps; irrep++ ){
delete [] entries[ irrep ];
}
delete [] entries;
}
void CheMPS2::DMRGSCFmatrix::set( const int irrep, const int p, const int q, const double val ){
entries[ irrep ][ p + iHandler->getNORB( irrep ) * q ] = val;
}
void CheMPS2::DMRGSCFmatrix::clear(){
for ( int irrep = 0; irrep < num_irreps; irrep++ ){
const int size = iHandler->getNORB( irrep ) * iHandler->getNORB( irrep );
for ( int counter = 0; counter < size; counter++ ){
entries[ irrep ][ counter ] = 0.0;
}
}
}
void CheMPS2::DMRGSCFmatrix::identity(){
clear();
for ( int irrep = 0; irrep < num_irreps; irrep++ ){
const int NORB = iHandler->getNORB( irrep );
for ( int diag = 0; diag < NORB; diag++ ){
entries[ irrep ][ ( NORB + 1 ) * diag ] = 1.0;
}
}
}
double CheMPS2::DMRGSCFmatrix::get( const int irrep, const int p, const int q ) const{
return entries[ irrep ][ p + iHandler->getNORB( irrep ) * q ];
}
double * CheMPS2::DMRGSCFmatrix::getBlock( const int irrep ){
return entries[ irrep ];
}
double CheMPS2::DMRGSCFmatrix::rms_deviation( const DMRGSCFmatrix * other ) const{
// Should in principle check whether iHandler matches
double rms_diff = 0.0;
for ( int irrep = 0; irrep < num_irreps; irrep++ ){
const int NORB = iHandler->getNORB( irrep );
for ( int row = 0; row < NORB; row++ ){
for ( int col = 0; col < NORB; col++ ){
const double diff = this->get( irrep, row, col ) - other->get( irrep, row, col );
rms_diff += diff * diff;
}
}
}
rms_diff = sqrt( rms_diff );
return rms_diff;
}
void CheMPS2::DMRGSCFmatrix::write( const string filename, const DMRGSCFindices * idx, double ** storage ){
hid_t file_id = H5Fcreate( filename.c_str(), H5F_ACC_TRUNC, H5P_DEFAULT, H5P_DEFAULT );
hid_t group_id = H5Gcreate( file_id, "/Data", H5P_DEFAULT, H5P_DEFAULT, H5P_DEFAULT );
for ( int irrep = 0; irrep < idx->getNirreps(); irrep++ ){
std::stringstream irrepname;
irrepname << "irrep_" << irrep;
hsize_t dimarray = idx->getNORB( irrep ) * idx->getNORB( irrep );
hid_t dataspace_id = H5Screate_simple( 1, &dimarray, NULL );
hid_t dataset_id = H5Dcreate( group_id, irrepname.str().c_str(), H5T_IEEE_F64LE, dataspace_id, H5P_DEFAULT, H5P_DEFAULT, H5P_DEFAULT );
H5Dwrite( dataset_id, H5T_NATIVE_DOUBLE, H5S_ALL, H5S_ALL, H5P_DEFAULT, storage[ irrep ] );
H5Dclose( dataset_id );
H5Sclose( dataspace_id );
}
H5Gclose( group_id );
H5Fclose( file_id );
}
void CheMPS2::DMRGSCFmatrix::read( const string filename, const int n_irreps, double ** storage ){
hid_t file_id = H5Fopen( filename.c_str(), H5F_ACC_RDONLY, H5P_DEFAULT );
hid_t group_id = H5Gopen( file_id, "/Data", H5P_DEFAULT );
for ( int irrep = 0; irrep < n_irreps; irrep++ ){
std::stringstream irrepname;
irrepname << "irrep_" << irrep;
hid_t dataset_id = H5Dopen( group_id, irrepname.str().c_str(), H5P_DEFAULT );
H5Dread( dataset_id, H5T_NATIVE_DOUBLE, H5S_ALL, H5S_ALL, H5P_DEFAULT, storage[ irrep ] );
H5Dclose( dataset_id );
}
H5Gclose( group_id );
H5Fclose( file_id );
}
#ifdef CHEMPS2_MPI_COMPILATION
void CheMPS2::DMRGSCFmatrix::broadcast( const int ROOT ){
for ( int irrep = 0; irrep < num_irreps; irrep++ ){
const int NORB = iHandler->getNORB( irrep );
const int size = NORB * NORB;
if ( size > 0 ){
MPIchemps2::broadcast_array_double( entries[ irrep ], size, ROOT );
}
}
}
#endif
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