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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 <math.h>
#include <string.h>
#include "Initialize.h"
#include "DMRG.h"
#include "MPIchemps2.h"
using namespace std;
int main(void){
#ifdef CHEMPS2_MPI_COMPILATION
CheMPS2::MPIchemps2::mpi_init();
#endif
CheMPS2::Initialize::Init();
//The path to the matrix elements
string matrixelements = "${CMAKE_SOURCE_DIR}/tests/matrixelements/N2.STO3G.FCIDUMP";
//The Hamiltonian
const int psi4groupnumber = 7; // d2h -- see Irreps.h and N2.sto3g.out
CheMPS2::Hamiltonian * Ham = new CheMPS2::Hamiltonian( matrixelements, psi4groupnumber );
//The targeted state
int TwoS = 0;
int N = 14;
int Irrep = 0;
CheMPS2::Problem * Prob = new CheMPS2::Problem(Ham, TwoS, N, Irrep);
Prob->SetupReorderD2h();
//The optimization scheme
int D = 1000;
double Econv = 1e-12;
int maxSweeps = 100;
double noisePrefactor = 0.0;
CheMPS2::ConvergenceScheme * OptScheme = new CheMPS2::ConvergenceScheme(1);
OptScheme->setInstruction(0,D,Econv,maxSweeps,noisePrefactor);
//Run ground state calculation
CheMPS2::DMRG * theDMRG = new CheMPS2::DMRG(Prob,OptScheme);
double Energy0 = theDMRG->Solve();
theDMRG->calc2DMandCorrelations();
//Calculate the first two excited states
theDMRG->activateExcitations(10);
theDMRG->newExcitation(20.0);
double Energy1 = theDMRG->Solve();
theDMRG->calc2DMandCorrelations();
theDMRG->newExcitation(20.0);
double Energy2 = theDMRG->Solve();
theDMRG->calc2DMandCorrelations();
//Clean up
if (CheMPS2::DMRG_storeMpsOnDisk){ theDMRG->deleteStoredMPS(); }
if (CheMPS2::DMRG_storeRenormOptrOnDisk){ theDMRG->deleteStoredOperators(); }
delete theDMRG;
delete OptScheme;
delete Prob;
delete Ham;
//Check succes
const bool OK1 = ( fabs( Energy0 + 107.648250974014 ) < 1e-8 )? true : false;
const bool OK2 = ( fabs( Energy1 + 106.944757308768 ) < 1e-8 )? true : false;
const bool OK3 = ( fabs( Energy2 + 106.92314213886 ) < 1e-8 )? true : false;
const bool success = (OK1 && OK2 && OK3);
#ifdef CHEMPS2_MPI_COMPILATION
CheMPS2::MPIchemps2::mpi_finalize();
#endif
cout << "================> Did test 5 succeed : ";
if (success){
cout << "yes" << endl;
return 0; //Success
}
cout << "no" << endl;
return 7; //Fail
}
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