1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
|
/*
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 "CASSCF.h"
#include "DMRGSCFoptions.h"
#include "MPIchemps2.h"
using namespace std;
int main(void){
#ifdef CHEMPS2_MPI_COMPILATION
CheMPS2::MPIchemps2::mpi_init();
#endif
CheMPS2::Initialize::Init();
// Setup the Hamiltonian
string matrixelements = "${CMAKE_SOURCE_DIR}/tests/matrixelements/N2.CCPVDZ.FCIDUMP";
const int psi4groupnumber = 7; // d2h -- see Irreps.h and N2.ccpvdz.out
CheMPS2::Hamiltonian * Ham = new CheMPS2::Hamiltonian( matrixelements, psi4groupnumber );
// Setup CASSCF --> number of irreps = 8
int DOCC[] = { 3, 0, 0, 0, 0, 2, 1, 1 }; // see N2.ccpvdz.out
int SOCC[] = { 0, 0, 0, 0, 0, 0, 0, 0 };
int NOCC[] = { 1, 0, 0, 0, 0, 1, 0, 0 };
int NDMRG[] = { 2, 0, 1, 1, 0, 2, 1, 1 };
int NVIRT[] = { 4, 1, 2, 2, 1, 4, 2, 2 };
CheMPS2::CASSCF koekoek( Ham, DOCC, SOCC, NOCC, NDMRG, NVIRT );
// Setup symmetry sector
int N = 14;
int TwoS = 0;
int Irrep = 0;
// Setup convergence scheme
CheMPS2::ConvergenceScheme * OptScheme = new CheMPS2::ConvergenceScheme( 1 );
// ConvergenceScheme::set_instruction( counter, virtual_dimension, energy_convergence, max_sweeps, noise_prefactor, dvdson_rtol );
OptScheme->set_instruction( 0, 1000, 1e-8, 20, 0.0, 1e-8 );
// Run CASSCF
const int root_num = 1; // Ground state only
CheMPS2::DMRGSCFoptions * theDMRGSCFoptions = new CheMPS2::DMRGSCFoptions();
theDMRGSCFoptions->setDoDIIS( true );
theDMRGSCFoptions->setWhichActiveSpace( 1 ); // 1 means natural orbitals
theDMRGSCFoptions->setDumpCorrelations( true );
const double Energy = koekoek.solve( N, TwoS, Irrep, OptScheme, root_num, theDMRGSCFoptions );
// Clean up
if (theDMRGSCFoptions->getStoreUnitary()){ koekoek.deleteStoredUnitary( theDMRGSCFoptions->getUnitaryStorageName() ); }
if (theDMRGSCFoptions->getStoreDIIS()){ koekoek.deleteStoredDIIS( theDMRGSCFoptions->getDIISStorageName() ); }
delete OptScheme;
delete theDMRGSCFoptions;
delete Ham;
// Check succes
const bool success = ( fabs( Energy + 109.103502335253 ) < 1e-8 ) ? true : false;
#ifdef CHEMPS2_MPI_COMPILATION
CheMPS2::MPIchemps2::mpi_finalize();
#endif
cout << "================> Did test 8 succeed : ";
if (success){
cout << "yes" << endl;
return 0; //Success
}
cout << "no" << endl;
return 7; //Fail
}
|
