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
|
/*
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 "DMRGSCFoptions.h"
CheMPS2::DMRGSCFoptions::DMRGSCFoptions(){
DoDIIS = CheMPS2::DMRGSCF_doDIIS;
DIISGradientBranch = CheMPS2::DMRGSCF_DIISgradientBranch;
NumDIISVecs = CheMPS2::DMRGSCF_numDIISvecs;
StoreDIIS = CheMPS2::DMRGSCF_storeDIIS;
DIISStorageName = CheMPS2::DMRGSCF_diis_storage_name;
MaxIterations = CheMPS2::DMRGSCF_maxIterations;
GradientThreshold = CheMPS2::DMRGSCF_gradientNormThreshold;
StoreUnitary = CheMPS2::DMRGSCF_storeUnitary;
UnitaryStorageName = CheMPS2::DMRGSCF_unitary_storage_name;
StateAveraging = CheMPS2::DMRGSCF_stateAveraged;
WhichActiveSpace = CheMPS2::DMRGSCF_whichActiveSpace;
DumpCorrelations = CheMPS2::DMRGSCF_dumpCorrelations;
StartLocRandom = CheMPS2::DMRGSCF_startLocRandom;
}
CheMPS2::DMRGSCFoptions::~DMRGSCFoptions(){ }
bool CheMPS2::DMRGSCFoptions::getDoDIIS() const{ return DoDIIS; }
double CheMPS2::DMRGSCFoptions::getDIISGradientBranch() const{ return DIISGradientBranch; }
int CheMPS2::DMRGSCFoptions::getNumDIISVecs() const{ return NumDIISVecs; }
bool CheMPS2::DMRGSCFoptions::getStoreDIIS() const{ return StoreDIIS; }
string CheMPS2::DMRGSCFoptions::getDIISStorageName() const{ return DIISStorageName; }
int CheMPS2::DMRGSCFoptions::getMaxIterations() const{ return MaxIterations; }
double CheMPS2::DMRGSCFoptions::getGradientThreshold() const{ return GradientThreshold; }
bool CheMPS2::DMRGSCFoptions::getStoreUnitary() const{ return StoreUnitary; }
string CheMPS2::DMRGSCFoptions::getUnitaryStorageName() const{ return UnitaryStorageName; }
bool CheMPS2::DMRGSCFoptions::getStateAveraging() const{ return StateAveraging; }
int CheMPS2::DMRGSCFoptions::getWhichActiveSpace() const{ return WhichActiveSpace; }
bool CheMPS2::DMRGSCFoptions::getDumpCorrelations() const{ return DumpCorrelations; }
bool CheMPS2::DMRGSCFoptions::getStartLocRandom() const{ return StartLocRandom; }
void CheMPS2::DMRGSCFoptions::setDoDIIS(const bool DoDIIS_in){ DoDIIS = DoDIIS_in; }
void CheMPS2::DMRGSCFoptions::setDIISGradientBranch(const double DIISGradientBranch_in){ DIISGradientBranch = DIISGradientBranch_in; }
void CheMPS2::DMRGSCFoptions::setNumDIISVecs(const int NumDIISVecs_in){ NumDIISVecs = NumDIISVecs_in; }
void CheMPS2::DMRGSCFoptions::setStoreDIIS(const bool StoreDIIS_in){ StoreDIIS = StoreDIIS_in; }
void CheMPS2::DMRGSCFoptions::setDIISStorageName(const string DIISStorageName_in){ DIISStorageName = DIISStorageName_in; }
void CheMPS2::DMRGSCFoptions::setMaxIterations(const int MaxIterations_in){ MaxIterations = MaxIterations_in; }
void CheMPS2::DMRGSCFoptions::setGradientThreshold(const double GradientThreshold_in){ GradientThreshold = GradientThreshold_in; }
void CheMPS2::DMRGSCFoptions::setStoreUnitary(const bool StoreUnitary_in){ StoreUnitary = StoreUnitary_in; }
void CheMPS2::DMRGSCFoptions::setUnitaryStorageName(const string UnitaryStorageName_in){ UnitaryStorageName = UnitaryStorageName_in; }
void CheMPS2::DMRGSCFoptions::setStateAveraging(const bool StateAveraging_in){ StateAveraging = StateAveraging_in; }
void CheMPS2::DMRGSCFoptions::setWhichActiveSpace(const int WhichActiveSpace_in){ WhichActiveSpace = WhichActiveSpace_in; }
void CheMPS2::DMRGSCFoptions::setDumpCorrelations(const bool DumpCorrelations_in){ DumpCorrelations = DumpCorrelations_in; }
void CheMPS2::DMRGSCFoptions::setStartLocRandom(const bool StartLocRandom_in){ StartLocRandom = StartLocRandom_in; }
|
