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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 <stdlib.h>
#include <assert.h>
#include <iostream>
#include <sstream>
#include <string>
#include <hdf5.h>
#include "TwoIndex.h"
using namespace std;
CheMPS2::TwoIndex::TwoIndex(const int nGroup, const int * IrrepSizes){
SymmInfo.setGroup(nGroup);
Isizes = new int[SymmInfo.getNumberOfIrreps()];
storage = new double*[SymmInfo.getNumberOfIrreps()];
for (int cnt=0; cnt<SymmInfo.getNumberOfIrreps(); cnt++){
Isizes[cnt] = IrrepSizes[cnt];
if (Isizes[cnt]>0) storage[cnt] = new double[Isizes[cnt]*(Isizes[cnt]+1)/2];
}
Clear();
}
CheMPS2::TwoIndex::~TwoIndex(){
for (int cnt=0; cnt<SymmInfo.getNumberOfIrreps(); cnt++) if (Isizes[cnt]>0) delete [] storage[cnt];
delete [] storage;
delete [] Isizes;
}
void CheMPS2::TwoIndex::Clear(){
for (int irrep = 0; irrep < SymmInfo.getNumberOfIrreps(); irrep++){
const int loopsize = (Isizes[irrep]*(Isizes[irrep]+1))/2;
for (int count = 0; count < loopsize; count++){ storage[irrep][count] = 0.0; }
}
}
void CheMPS2::TwoIndex::set(const int irrep, const int i, const int j, const double val){
if (i>j) storage[irrep][j + i*(i+1)/2] = val;
else storage[irrep][i + j*(j+1)/2] = val;
}
double CheMPS2::TwoIndex::get(const int irrep, const int i, const int j) const{
if (i>j) return storage[irrep][j + i*(i+1)/2];
return storage[irrep][i + j*(j+1)/2];
}
void CheMPS2::TwoIndex::save(const std::string name) const{
//The hdf5 file
hid_t file_id = H5Fcreate(name.c_str(), H5F_ACC_TRUNC, H5P_DEFAULT, H5P_DEFAULT);
//The metadata
hid_t group_id = H5Gcreate(file_id, "/MetaData", H5P_DEFAULT, H5P_DEFAULT, H5P_DEFAULT);
//The IrrepSizes
hsize_t dimarray = SymmInfo.getNumberOfIrreps();
hid_t dataspace_id = H5Screate_simple(1, &dimarray, NULL);
hid_t dataset_id = H5Dcreate(group_id, "IrrepSizes", H5T_STD_I32LE, dataspace_id, H5P_DEFAULT, H5P_DEFAULT, H5P_DEFAULT);
H5Dwrite(dataset_id, H5T_NATIVE_INT, H5S_ALL, H5S_ALL, H5P_DEFAULT, Isizes);
//Attributes
hid_t attribute_space_id1 = H5Screate(H5S_SCALAR);
hid_t attribute_id1 = H5Acreate(dataset_id, "nGroup", H5T_STD_I32LE, attribute_space_id1, H5P_DEFAULT, H5P_DEFAULT);
int nGroup = SymmInfo.getGroupNumber();
H5Awrite(attribute_id1, H5T_NATIVE_INT, &nGroup);
hid_t attribute_space_id2 = H5Screate(H5S_SCALAR);
hid_t attribute_id2 = H5Acreate(dataset_id, "nIrreps", H5T_STD_I32LE, attribute_space_id2, H5P_DEFAULT, H5P_DEFAULT);
int nIrreps = SymmInfo.getNumberOfIrreps();
H5Awrite(attribute_id2, H5T_NATIVE_INT, &nIrreps);
H5Aclose(attribute_id1);
H5Aclose(attribute_id2);
H5Sclose(attribute_space_id1);
H5Sclose(attribute_space_id2);
H5Dclose(dataset_id);
H5Sclose(dataspace_id);
H5Gclose(group_id);
//The object itself.
for (int cnt=0; cnt<SymmInfo.getNumberOfIrreps(); cnt++){
if (Isizes[cnt]>0) {
std::stringstream sstream;
sstream << "/TwoIndex" << cnt ;
hid_t group_id3 = H5Gcreate(file_id, sstream.str().c_str(), H5P_DEFAULT, H5P_DEFAULT, H5P_DEFAULT);
hsize_t dimarray3 = Isizes[cnt]*(Isizes[cnt]+1)/2;
hid_t dataspace_id3 = H5Screate_simple(1, &dimarray3, NULL);
hid_t dataset_id3 = H5Dcreate(group_id3, "Matrix elements", H5T_IEEE_F64LE, dataspace_id3, H5P_DEFAULT, H5P_DEFAULT, H5P_DEFAULT);
H5Dwrite(dataset_id3, H5T_NATIVE_DOUBLE, H5S_ALL, H5S_ALL, H5P_DEFAULT, storage[cnt]);
H5Dclose(dataset_id3);
H5Sclose(dataspace_id3);
H5Gclose(group_id3);
}
}
H5Fclose(file_id);
}
void CheMPS2::TwoIndex::read(const std::string name){
//The hdf5 file
hid_t file_id = H5Fopen(name.c_str(), H5F_ACC_RDONLY, H5P_DEFAULT);
//The metadata
hid_t group_id = H5Gopen(file_id, "/MetaData",H5P_DEFAULT);
//The IrrepSizes
hid_t dataset_id = H5Dopen(group_id, "IrrepSizes", H5P_DEFAULT);
//Attributes
hid_t attribute_id1 = H5Aopen_by_name(group_id,"IrrepSizes", "nGroup", H5P_DEFAULT, H5P_DEFAULT);
int nGroup;
H5Aread(attribute_id1, H5T_NATIVE_INT, &nGroup);
assert( nGroup==SymmInfo.getGroupNumber() );
hid_t attribute_id2 = H5Aopen_by_name(group_id,"IrrepSizes", "nIrreps", H5P_DEFAULT, H5P_DEFAULT);
int nIrreps;
H5Aread(attribute_id2, H5T_NATIVE_INT, &nIrreps);
assert( nIrreps==SymmInfo.getNumberOfIrreps() );
H5Aclose(attribute_id1);
H5Aclose(attribute_id2);
int * IsizesAgain = new int[SymmInfo.getNumberOfIrreps()];
H5Dread(dataset_id, H5T_NATIVE_INT, H5S_ALL, H5S_ALL, H5P_DEFAULT, IsizesAgain);
for (int cnt=0; cnt<SymmInfo.getNumberOfIrreps(); cnt++){
assert( IsizesAgain[cnt]==Isizes[cnt] );
}
delete [] IsizesAgain;
H5Dclose(dataset_id);
H5Gclose(group_id);
//The object itself.
for (int cnt=0; cnt<SymmInfo.getNumberOfIrreps(); cnt++){
if (Isizes[cnt]>0) {
std::stringstream sstream;
sstream << "/TwoIndex" << cnt ;
hid_t group_id3 = H5Gopen(file_id, sstream.str().c_str(), H5P_DEFAULT);
hid_t dataset_id3 = H5Dopen(group_id3, "Matrix elements", H5P_DEFAULT);
H5Dread(dataset_id3, H5T_NATIVE_DOUBLE, H5S_ALL, H5S_ALL, H5P_DEFAULT, storage[cnt]);
H5Dclose(dataset_id3);
H5Gclose(group_id3);
}
}
H5Fclose(file_id);
}
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