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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 "DMRGSCFwtilde.h"
CheMPS2::DMRGSCFwtilde::DMRGSCFwtilde(DMRGSCFindices * iHandler_in){
iHandler = iHandler_in;
Nocc_dmrg = new int[ iHandler->getNirreps() ];
for (int irrep = 0; irrep < iHandler->getNirreps(); irrep++){
Nocc_dmrg[ irrep ] = iHandler->getNOCC( irrep ) + iHandler->getNDMRG( irrep );
}
wmattilde = new double***[ iHandler->getNirreps() ];
for (int irrep_pq = 0; irrep_pq < iHandler->getNirreps(); irrep_pq++){
wmattilde[ irrep_pq ] = new double**[ iHandler->getNirreps() ];
for (int irrep_rs = 0; irrep_rs < iHandler->getNirreps(); irrep_rs++){
const unsigned int sizeblock_pr = Nocc_dmrg[ irrep_pq ] * Nocc_dmrg[ irrep_rs ];
const unsigned int sizeblock_qs = iHandler->getNORB( irrep_pq ) * iHandler->getNORB( irrep_rs );
wmattilde[ irrep_pq ][ irrep_rs ] = new double*[ sizeblock_pr ];
for (unsigned int combined_pr = 0; combined_pr < sizeblock_pr; combined_pr++){
wmattilde[ irrep_pq ][ irrep_rs ][ combined_pr ] = new double[ sizeblock_qs ];
}
}
}
}
CheMPS2::DMRGSCFwtilde::~DMRGSCFwtilde(){
for (int irrep_pq = 0; irrep_pq < iHandler->getNirreps(); irrep_pq++){
for (int irrep_rs = 0; irrep_rs < iHandler->getNirreps(); irrep_rs++){
const unsigned int sizeblock_pr = Nocc_dmrg[ irrep_pq ] * Nocc_dmrg[ irrep_rs ];
for (unsigned int combined_pr = 0; combined_pr < sizeblock_pr; combined_pr++){
delete [] wmattilde[ irrep_pq ][ irrep_rs ][ combined_pr ];
}
delete [] wmattilde[ irrep_pq ][ irrep_rs ];
}
delete [] wmattilde[ irrep_pq ];
}
delete [] wmattilde;
delete [] Nocc_dmrg;
}
void CheMPS2::DMRGSCFwtilde::clear(){
for (int irrep_pq = 0; irrep_pq < iHandler->getNirreps(); irrep_pq++){
for (int irrep_rs = 0; irrep_rs < iHandler->getNirreps(); irrep_rs++){
const unsigned int sizeblock_pr = Nocc_dmrg[ irrep_pq ] * Nocc_dmrg[ irrep_rs ];
const unsigned int sizeblock_qs = iHandler->getNORB( irrep_pq ) * iHandler->getNORB( irrep_rs );
for (unsigned int combined_pr = 0; combined_pr < sizeblock_pr; combined_pr++){
for (unsigned int combined_qs = 0; combined_qs < sizeblock_qs; combined_qs++){
wmattilde[ irrep_pq ][ irrep_rs ][ combined_pr ][ combined_qs ] = 0.0;
}
}
}
}
}
void CheMPS2::DMRGSCFwtilde::set(const int irrep_pq, const int irrep_rs, const int p, const int q, const int r, const int s, const double val){
wmattilde[ irrep_pq ][ irrep_rs ][ p + Nocc_dmrg[ irrep_pq ] * r ][ q + iHandler->getNORB(irrep_pq) * s ] = val;
}
double CheMPS2::DMRGSCFwtilde::get(const int irrep_pq, const int irrep_rs, const int p, const int q, const int r, const int s) const{
return wmattilde[ irrep_pq ][ irrep_rs ][ p + Nocc_dmrg[ irrep_pq ] * r ][ q + iHandler->getNORB(irrep_pq) * s ];
}
double * CheMPS2::DMRGSCFwtilde::getBlock(const int irrep_pq, const int irrep_rs, const int p, const int r){
return wmattilde[ irrep_pq ][ irrep_rs ][ p + Nocc_dmrg[ irrep_pq ] * r ];
}
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