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
|
/*
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 "ConvergenceScheme.h"
CheMPS2::ConvergenceScheme::ConvergenceScheme( const int num_instructions ){
this->num_instructions = num_instructions;
assert( num_instructions > 0 );
num_D = new int[ num_instructions ];
energy_convergence = new double[ num_instructions ];
num_max_sweeps = new int[ num_instructions ];
noise_prefac = new double[ num_instructions ];
dvdson_rtol = new double[ num_instructions ];
}
CheMPS2::ConvergenceScheme::~ConvergenceScheme(){
delete [] num_D;
delete [] energy_convergence;
delete [] num_max_sweeps;
delete [] noise_prefac;
delete [] dvdson_rtol;
}
int CheMPS2::ConvergenceScheme::get_number() const{ return num_instructions; }
void CheMPS2::ConvergenceScheme::set_instruction( const int instruction, const int D, const double energy_conv, const int max_sweeps, const double noise_prefactor, const double davidson_rtol ){
assert( instruction >= 0 );
assert( instruction < num_instructions );
assert( D > 0 );
assert( energy_conv > 0.0 );
assert( max_sweeps > 0 );
assert( davidson_rtol > 0.0 );
num_D[ instruction ] = D;
energy_convergence[ instruction ] = energy_conv;
num_max_sweeps[ instruction ] = max_sweeps;
noise_prefac[ instruction ] = noise_prefactor;
dvdson_rtol[ instruction ] = davidson_rtol;
}
int CheMPS2::ConvergenceScheme::get_D( const int instruction ) const{ return num_D[ instruction ]; }
double CheMPS2::ConvergenceScheme::get_energy_conv( const int instruction ) const{ return energy_convergence[ instruction ]; }
int CheMPS2::ConvergenceScheme::get_max_sweeps( const int instruction ) const{ return num_max_sweeps[ instruction ]; }
double CheMPS2::ConvergenceScheme::get_noise_prefactor( const int instruction ) const{ return noise_prefac[ instruction ]; }
double CheMPS2::ConvergenceScheme::get_dvdson_rtol( const int instruction ) const{ return dvdson_rtol[ instruction ]; }
|
