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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 <stdlib.h>
#include <assert.h>
#include <iostream>
#include <algorithm>
#include "DMRGSCFindices.h"
using std::cout;
using std::endl;
using std::max;
CheMPS2::DMRGSCFindices::DMRGSCFindices(const int L, const int Group, int * NOCCin, int * NDMRGin, int * NVIRTin){
this->L = L;
SymmInfo.setGroup(Group);
this->Nirreps = SymmInfo.getNumberOfIrreps();
NORB = new int[Nirreps];
NOCC = new int[Nirreps];
NDMRG = new int[Nirreps];
NVIRT = new int[Nirreps];
NORBcumulative = new int[Nirreps+1];
NDMRGcumulative = new int[Nirreps+1];
int totalNumOrbs = 0;
NORBcumulative[0] = 0;
NDMRGcumulative[0] = 0;
for (int irrep=0; irrep<Nirreps; irrep++){
assert( NOCCin [irrep]>=0 );
assert( NDMRGin[irrep]>=0 );
assert( NVIRTin[irrep]>=0 );
NORB[ irrep] = NOCCin[ irrep] + NDMRGin[irrep] + NVIRTin[irrep];
NOCC[ irrep] = NOCCin[ irrep];
NDMRG[irrep] = NDMRGin[irrep];
NVIRT[irrep] = NVIRTin[irrep];
totalNumOrbs += NORB[irrep];
NORBcumulative[ irrep+1] = NORBcumulative[ irrep] + NORB[irrep];
NDMRGcumulative[irrep+1] = NDMRGcumulative[irrep] + NDMRG[irrep];
}
assert( totalNumOrbs==L );
irrepOfEachDMRGorbital = new int[NDMRGcumulative[Nirreps]];
irrepOfEachOrbital = new int[L];
for (int irrep=0; irrep<Nirreps; irrep++){
for (int cnt=0; cnt<NDMRG[irrep]; cnt++){
irrepOfEachDMRGorbital[ NDMRGcumulative[irrep] + cnt ] = irrep;
}
for (int cnt=0; cnt<NORB[irrep]; cnt++){
irrepOfEachOrbital[ NORBcumulative[irrep] + cnt ] = irrep;
}
}
}
CheMPS2::DMRGSCFindices::~DMRGSCFindices(){
delete [] NORB;
delete [] NOCC;
delete [] NDMRG;
delete [] NVIRT;
delete [] NORBcumulative;
delete [] NDMRGcumulative;
delete [] irrepOfEachDMRGorbital;
delete [] irrepOfEachOrbital;
}
int CheMPS2::DMRGSCFindices::getL() const{ return L; }
int CheMPS2::DMRGSCFindices::getGroupNumber() const{ return SymmInfo.getGroupNumber(); }
int CheMPS2::DMRGSCFindices::getNirreps() const{ return Nirreps; }
int CheMPS2::DMRGSCFindices::getNORB(const int irrep) const{ return NORB[irrep]; }
int CheMPS2::DMRGSCFindices::getNOCC(const int irrep) const{ return NOCC[irrep]; }
int CheMPS2::DMRGSCFindices::getNDMRG(const int irrep) const{ return NDMRG[irrep]; }
int CheMPS2::DMRGSCFindices::getNVIRT(const int irrep) const{ return NVIRT[irrep]; }
int CheMPS2::DMRGSCFindices::getDMRGcumulative(const int irrep) const{ return NDMRGcumulative[irrep]; }
int CheMPS2::DMRGSCFindices::getOrigNOCCstart(const int irrep) const{ return NORBcumulative[irrep]; }
int CheMPS2::DMRGSCFindices::getOrigNDMRGstart(const int irrep) const{ return NORBcumulative[irrep] + NOCC[irrep]; }
int CheMPS2::DMRGSCFindices::getOrigNVIRTstart(const int irrep) const{ return NORBcumulative[irrep+1] - NVIRT[irrep]; }
int * CheMPS2::DMRGSCFindices::getIrrepOfEachDMRGorbital(){ return irrepOfEachDMRGorbital; }
int CheMPS2::DMRGSCFindices::getOrbitalIrrep(const int index) const{ return irrepOfEachOrbital[index]; }
int CheMPS2::DMRGSCFindices::getNOCCsum() const{
int total = 0;
for ( int irrep = 0; irrep < getNirreps(); irrep++ ){ total += getNOCC( irrep ); }
return total;
}
int CheMPS2::DMRGSCFindices::getNORBmax() const{
int the_max = 0;
for ( int irrep = 0; irrep < getNirreps(); irrep++ ){ the_max = max( the_max, getNORB( irrep ) ); }
return the_max;
}
int CheMPS2::DMRGSCFindices::getROTparamsize() const{
int paramsize = 0;
for ( int irrep = 0; irrep < getNirreps(); irrep++ ){ paramsize += ( getNORB( irrep ) * ( getNORB( irrep ) - 1 ) ) / 2; }
return paramsize;
}
void CheMPS2::DMRGSCFindices::Print() const{
cout << "NORB = [ ";
for (int irrep=0; irrep<Nirreps-1; irrep++){ cout << NORB[irrep] << " , "; }
cout << NORB[Nirreps-1] << " ]" << endl;
cout << "NOCC = [ ";
for (int irrep=0; irrep<Nirreps-1; irrep++){ cout << NOCC[irrep] << " , "; }
cout << NOCC[Nirreps-1] << " ]" << endl;
cout << "NDMRG = [ ";
for (int irrep=0; irrep<Nirreps-1; irrep++){ cout << NDMRG[irrep] << " , "; }
cout << NDMRG[Nirreps-1] << " ]" << endl;
cout << "NVIRT = [ ";
for (int irrep=0; irrep<Nirreps-1; irrep++){ cout << NVIRT[irrep] << " , "; }
cout << NVIRT[Nirreps-1] << " ]" << endl;
}
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