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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 <math.h>
#include "CASSCF.h"
using std::cout;
using std::endl;
void CheMPS2::CASSCF::checkHF( int * docc, int * socc ){
double EnergyHF = NUCL_ORIG;
cout << "Single particle energy levels : " << endl;
for ( int irrep = 0; irrep < num_irreps; irrep++ ){
for ( int orb = 0; orb < iHandler->getNORB( irrep ); orb++ ){
double SPenergy = TMAT_ORIG->get( irrep, orb, orb );
const int num_beta = (( orb < docc[ irrep ] ) ? 1 : 0 );
const int num_alpha = (( orb < docc[ irrep ] + socc[ irrep ] ) ? 1 : 0 );
const int num_total = num_alpha + num_beta;
EnergyHF += num_total * TMAT_ORIG->get( irrep, orb, orb );
for ( int irrep2 = 0; irrep2 < num_irreps; irrep2++ ){
for ( int orb2 = 0; orb2 < iHandler->getNORB( irrep2 ); orb2++ ){
const int num_beta2 = (( orb2 < docc[ irrep2 ] ) ? 1 : 0 );
const int num_alpha2 = (( orb2 < docc[ irrep2 ] + socc[ irrep2 ] ) ? 1 : 0 );
const int num_total2 = num_alpha2 + num_beta2;
SPenergy += ( num_total2 * VMAT_ORIG->get( irrep, irrep2, irrep, irrep2, orb, orb2, orb, orb2 )
- num_alpha2 * VMAT_ORIG->get( irrep, irrep, irrep2, irrep2, orb, orb, orb2, orb2 ) );
EnergyHF += 0.5 * num_total * num_total2 * VMAT_ORIG->get( irrep, irrep2, irrep, irrep2, orb, orb2, orb, orb2 );
EnergyHF -= 0.5 * ( num_alpha * num_alpha2 + num_beta * num_beta2 ) * VMAT_ORIG->get( irrep, irrep, irrep2, irrep2, orb, orb, orb2, orb2 );
}
}
cout << " Orb " << iHandler->getOrigNOCCstart( irrep ) + orb << " : "<< orb + 1 << SymmInfo.getIrrepName(irrep) << " = " << SPenergy << endl;
}
}
cout << "HF energy = " << EnergyHF << endl;
}
void CheMPS2::CASSCF::coeff_fe2( DMRG * theDMRG ){
/*
For the iron dimer:
int NOCC[] = { 5, 0, 2, 2, 0, 5, 2, 2 }; // 36 core electrons
int NDMRG[] = { 6, 2, 3, 3, 2, 6, 3, 3 }; // 16 active space electrons, 28 active space orbitals
*/
assert( nOrbDMRG == 28 );
// Ag B1g B2g B3g Au B1u B2u B3u
int coeff0[] = { 2, 2, 1, 0, 0, 0, 1, 0, 1, 0, 0, 1, 0, 0, 1, 0, 1, 1, 1, 0, 0, 0, 2, 0, 0, 2, 0, 0 };
int coeff1[] = { 2, 1, 1, 0, 0, 0, 1, 0, 2, 0, 0, 1, 0, 0, 1, 0, 2, 1, 1, 0, 0, 0, 2, 0, 0, 1, 0, 0 };
int coeff2[] = { 2, 1, 1, 0, 0, 0, 1, 0, 1, 0, 0, 2, 0, 0, 1, 0, 2, 1, 1, 0, 0, 0, 1, 0, 0, 2, 0, 0 };
int coeff3[] = { 2, 2, 1, 0, 0, 0, 2, 0, 1, 0, 0, 1, 0, 0, 1, 0, 1, 1, 0, 0, 0, 0, 2, 0, 0, 2, 0, 0 };
int coeff4[] = { 2, 1, 1, 0, 0, 0, 2, 0, 2, 0, 0, 1, 0, 0, 1, 0, 2, 1, 0, 0, 0, 0, 2, 0, 0, 1, 0, 0 };
int coeff5[] = { 2, 1, 1, 0, 0, 0, 2, 0, 1, 0, 0, 2, 0, 0, 1, 0, 2, 1, 0, 0, 0, 0, 1, 0, 0, 2, 0, 0 };
int coeff6[] = { 2, 2, 1, 0, 0, 0, 1, 0, 1, 0, 0, 1, 0, 0, 1, 0, 2, 1, 1, 0, 0, 0, 2, 0, 0, 2, 0, 0 };
int coeff7[] = { 2, 2, 1, 0, 0, 0, 1, 0, 1, 0, 0, 1, 0, 0, 1, 0, 1, 1, 0, 0, 0, 0, 2, 0, 0, 2, 0, 0 };
const double value0 = theDMRG->getSpecificCoefficient( coeff0 );
const double value1 = theDMRG->getSpecificCoefficient( coeff1 );
const double value2 = theDMRG->getSpecificCoefficient( coeff2 );
cout << "Coeff of main contribution ^9 Sigma_g^- = " << value0 << endl;
cout << "Coeff of | pi_x > excitation ^9 Sigma_g^- = " << value1 << endl;
cout << "Coeff of | pi_y > excitation ^9 Sigma_g^- = " << value2 << endl;
const double value3 = theDMRG->getSpecificCoefficient( coeff3 );
const double value4 = theDMRG->getSpecificCoefficient( coeff4 );
const double value5 = theDMRG->getSpecificCoefficient( coeff5 );
cout << "Coeff of main contribution ^7 Delta_u = " << value3 << endl;
cout << "Coeff of | pi_x > excitation ^7 Delta_u = " << value4 << endl;
cout << "Coeff of | pi_y > excitation ^7 Delta_u = " << value5 << endl;
const double value6 = theDMRG->getSpecificCoefficient( coeff6 );
const double value7 = theDMRG->getSpecificCoefficient( coeff7 );
cout << "Coeff of main contrib anion ^8 Sigma_u^- = " << value6 << endl;
cout << "Coeff of main contrib cation ^8 Sigma_u^- = " << value7 << endl;
}
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