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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.
*/
#include <iostream>
#include <stdlib.h>
#include <sstream>
#include <string>
#include "DMRG.h"
void CheMPS2::DMRG::saveMPS(const std::string name, TensorT ** MPSlocation, SyBookkeeper * BKlocation, bool isConverged) const{
//The hdf5 file
hid_t file_id = H5Fcreate(name.c_str(), H5F_ACC_TRUNC, H5P_DEFAULT, H5P_DEFAULT);
//Whether the MPS was converged or not
hid_t group_id = H5Gcreate(file_id, "/Convergence", H5P_DEFAULT, H5P_DEFAULT, H5P_DEFAULT);
hsize_t dimarray = 1; //One integer
hid_t dataspace_id = H5Screate_simple(1, &dimarray, NULL);
hid_t dataset_id = H5Dcreate(group_id, "Converged_yn", H5T_STD_I32LE, dataspace_id, H5P_DEFAULT, H5P_DEFAULT, H5P_DEFAULT);
int toWrite = (isConverged)?1:0;
H5Dwrite(dataset_id, H5T_NATIVE_INT, H5S_ALL, H5S_ALL, H5P_DEFAULT, &toWrite);
H5Dclose(dataset_id);
H5Sclose(dataspace_id);
H5Gclose(group_id);
//The current virtual dimensions
for (int bound=0; bound<=BKlocation->gL(); bound++){
for (int N=BKlocation->gNmin(bound); N<=BKlocation->gNmax(bound); N++){
for (int TwoS=BKlocation->gTwoSmin(bound,N); TwoS<=BKlocation->gTwoSmax(bound,N); TwoS+=2){
for (int Irrep=0; Irrep<BKlocation->getNumberOfIrreps(); Irrep++){
std::stringstream sstream;
sstream << "/VirtDim_" << bound << "_" << N << "_" << TwoS << "_" << Irrep;
hid_t group_id2 = H5Gcreate(file_id, sstream.str().c_str(), H5P_DEFAULT, H5P_DEFAULT, H5P_DEFAULT);
hsize_t dimarray2 = 1; //One integer
hid_t dataspace_id2 = H5Screate_simple(1, &dimarray2, NULL);
hid_t dataset_id2 = H5Dcreate(group_id2, "Value", H5T_STD_I32LE, dataspace_id2, H5P_DEFAULT, H5P_DEFAULT, H5P_DEFAULT);
int toWrite2 = BKlocation->gCurrentDim(bound,N,TwoS,Irrep);
H5Dwrite(dataset_id2, H5T_NATIVE_INT, H5S_ALL, H5S_ALL, H5P_DEFAULT, &toWrite2);
H5Dclose(dataset_id2);
H5Sclose(dataspace_id2);
H5Gclose(group_id2);
}
}
}
}
//The MPS
for (int site=0; site<BKlocation->gL(); site++){
std::stringstream sstream;
sstream << "/MPS_" << site;
hid_t group_id3 = H5Gcreate(file_id, sstream.str().c_str(), H5P_DEFAULT, H5P_DEFAULT, H5P_DEFAULT);
hsize_t dimarray3 = MPSlocation[site]->gKappa2index(MPSlocation[site]->gNKappa()); //An array of doubles
hid_t dataspace_id3 = H5Screate_simple(1, &dimarray3, NULL);
hid_t dataset_id3 = H5Dcreate(group_id3, "Values", H5T_IEEE_F64LE, dataspace_id3, H5P_DEFAULT, H5P_DEFAULT, H5P_DEFAULT);
H5Dwrite(dataset_id3, H5T_NATIVE_DOUBLE, H5S_ALL, H5S_ALL, H5P_DEFAULT, MPSlocation[site]->gStorage());
H5Dclose(dataset_id3);
H5Sclose(dataspace_id3);
H5Gclose(group_id3);
}
H5Fclose(file_id);
}
void CheMPS2::DMRG::loadDIM(const std::string name, SyBookkeeper * BKlocation){
//The hdf5 file
hid_t file_id = H5Fopen(name.c_str(), H5F_ACC_RDONLY, H5P_DEFAULT);
//The current virtual dimensions
for (int bound=0; bound<=BKlocation->gL(); bound++){
for (int N=BKlocation->gNmin(bound); N<=BKlocation->gNmax(bound); N++){
for (int TwoS=BKlocation->gTwoSmin(bound,N); TwoS<=BKlocation->gTwoSmax(bound,N); TwoS+=2){
for (int Irrep=0; Irrep<BKlocation->getNumberOfIrreps(); Irrep++){
std::stringstream sstream;
sstream << "/VirtDim_" << bound << "_" << N << "_" << TwoS << "_" << Irrep;
hid_t group_id2 = H5Gopen(file_id, sstream.str().c_str(), H5P_DEFAULT);
hid_t dataset_id2 = H5Dopen(group_id2, "Value", H5P_DEFAULT);
int toRead;
H5Dread(dataset_id2, H5T_NATIVE_INT, H5S_ALL, H5S_ALL, H5P_DEFAULT, &toRead);
BKlocation->SetDim(bound, N, TwoS, Irrep, toRead);
H5Dclose(dataset_id2);
H5Gclose(group_id2);
}
}
}
}
H5Fclose(file_id);
}
void CheMPS2::DMRG::loadMPS(const std::string name, TensorT ** MPSlocation, bool * isConverged){
//The hdf5 file
hid_t file_id = H5Fopen(name.c_str(), H5F_ACC_RDONLY, H5P_DEFAULT);
//Whether the MPS was converged or not
hid_t group_id = H5Gopen(file_id, "/Convergence", H5P_DEFAULT);
hid_t dataset_id = H5Dopen(group_id, "Converged_yn", H5P_DEFAULT);
int toRead;
H5Dread(dataset_id, H5T_NATIVE_INT, H5S_ALL, H5S_ALL, H5P_DEFAULT, &toRead);
isConverged[0] = (toRead==0)?false:true;
H5Dclose(dataset_id);
H5Gclose(group_id);
//The MPS
for (int site=0; site<L; site++){
std::stringstream sstream;
sstream << "/MPS_" << site;
hid_t group_id3 = H5Gopen(file_id, sstream.str().c_str(), H5P_DEFAULT);
hid_t dataset_id3 = H5Dopen(group_id3, "Values", H5P_DEFAULT);
H5Dread(dataset_id3, H5T_NATIVE_DOUBLE, H5S_ALL, H5S_ALL, H5P_DEFAULT, MPSlocation[site]->gStorage());
H5Dclose(dataset_id3);
H5Gclose(group_id3);
}
H5Fclose(file_id);
}
void CheMPS2::DMRG::deleteStoredMPS(){
std::stringstream thestream;
thestream << "rm " << CheMPS2::DMRG_MPS_storage_prefix << "*.h5";
int info = system(thestream.str().c_str());
std::cout << "Info on DMRG::MPS rm call to system: " << info << std::endl;
}
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