source: ThirdParty/mpqc_open/src/lib/math/scmat/repl.h@ b7e5b0

Action_Thermostats Add_AtomRandomPerturbation Add_RotateAroundBondAction Add_SelectAtomByNameAction Adding_Graph_to_ChangeBondActions Adding_MD_integration_tests Adding_StructOpt_integration_tests AutomationFragmentation_failures Candidate_v1.6.0 Candidate_v1.6.1 ChangeBugEmailaddress ChangingTestPorts ChemicalSpaceEvaluator Combining_Subpackages Debian_Package_split Debian_package_split_molecuildergui_only Disabling_MemDebug Docu_Python_wait EmpiricalPotential_contain_HomologyGraph_documentation Enable_parallel_make_install Enhance_userguide Enhanced_StructuralOptimization Enhanced_StructuralOptimization_continued Example_ManyWaysToTranslateAtom Exclude_Hydrogens_annealWithBondGraph FitPartialCharges_GlobalError Fix_ChronosMutex Fix_StatusMsg Fix_StepWorldTime_single_argument Fix_Verbose_Codepatterns ForceAnnealing_goodresults ForceAnnealing_oldresults ForceAnnealing_tocheck ForceAnnealing_with_BondGraph ForceAnnealing_with_BondGraph_continued ForceAnnealing_with_BondGraph_continued_betteresults ForceAnnealing_with_BondGraph_contraction-expansion GeometryObjects Gui_displays_atomic_force_velocity IndependentFragmentGrids_IntegrationTest JobMarket_RobustOnKillsSegFaults JobMarket_StableWorkerPool JobMarket_unresolvable_hostname_fix ODR_violation_mpqc_open PartialCharges_OrthogonalSummation PythonUI_with_named_parameters QtGui_reactivate_TimeChanged_changes Recreated_GuiChecks RotateToPrincipalAxisSystem_UndoRedo StoppableMakroAction Subpackage_levmar Subpackage_vmg ThirdParty_MPQC_rebuilt_buildsystem TremoloParser_IncreasedPrecision TremoloParser_MultipleTimesteps Ubuntu_1604_changes stable
Last change on this file since b7e5b0 was 860145, checked in by Frederik Heber <heber@…>, 8 years ago

Merge commit '0b990dfaa8c6007a996d030163a25f7f5fc8a7e7' as 'ThirdParty/mpqc_open'
  • Property mode set to 100644
File size: 9.9 KB
RevLine 
[0b990d]1//
2// repl.h
3//
4// Copyright (C) 1996 Limit Point Systems, Inc.
5//
6// Author: Curtis Janssen <cljanss@limitpt.com>
7// Maintainer: LPS
8//
9// This file is part of the SC Toolkit.
10//
11// The SC Toolkit is free software; you can redistribute it and/or modify
12// it under the terms of the GNU Library General Public License as published by
13// the Free Software Foundation; either version 2, or (at your option)
14// any later version.
15//
16// The SC Toolkit is distributed in the hope that it will be useful,
17// but WITHOUT ANY WARRANTY; without even the implied warranty of
18// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
19// GNU Library General Public License for more details.
20//
21// You should have received a copy of the GNU Library General Public License
22// along with the SC Toolkit; see the file COPYING.LIB. If not, write to
23// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
24//
25// The U.S. Government is granted a limited license as per AL 91-7.
26//
27
28#ifdef __GNUC__
29#pragma interface
30#endif
31
32#ifndef _math_scmat_repl_h
33#define _math_scmat_repl_h
34
35#include <util/group/message.h>
36
37#include <math/scmat/block.h>
38#include <math/scmat/matrix.h>
39#include <math/scmat/abstract.h>
40
41namespace sc {
42
43/** The ReplSCMatrixKit produces matrices that work in a many processor
44environment. A copy of the entire matrix is stored on each node.
45*/
46class ReplSCMatrixKit: public SCMatrixKit {
47 public:
48 ReplSCMatrixKit();
49 ReplSCMatrixKit(const Ref<KeyVal>&);
50 ~ReplSCMatrixKit();
51 SCMatrix* matrix(const RefSCDimension&,const RefSCDimension&);
52 SymmSCMatrix* symmmatrix(const RefSCDimension&);
53 DiagSCMatrix* diagmatrix(const RefSCDimension&);
54 SCVector* vector(const RefSCDimension&);
55};
56
57
58class ReplSCMatrixListSubblockIter: public SCMatrixListSubblockIter {
59 protected:
60 Ref<MessageGrp> grp_;
61 double *data_;
62 int ndata_;
63 public:
64 ReplSCMatrixListSubblockIter(Access,
65 const Ref<SCMatrixBlockList> &list,
66 const Ref<MessageGrp> &grp,
67 double *data, int ndata);
68 ~ReplSCMatrixListSubblockIter();
69};
70
71class ReplSCVector: public SCVector {
72 friend class ReplSCMatrix;
73 friend class ReplSymmSCMatrix;
74 friend class ReplDiagSCMatrix;
75 protected:
76 Ref<SCMatrixBlockList> blocklist;
77 double* vector;
78 void init_blocklist();
79 void before_elemop();
80 void after_elemop();
81 public:
82 ReplSCVector(const RefSCDimension&,ReplSCMatrixKit*);
83 ~ReplSCVector();
84 void assign_val(double);
85 void assign_v(SCVector*);
86 void assign_p(const double*);
87
88 void set_element(int,double);
89 void accumulate_element(int,double);
90 double get_element(int) const;
91 void accumulate_product_sv(SymmSCMatrix*,SCVector*);
92 void accumulate_product_rv(SCMatrix*,SCVector*);
93 void accumulate(const SCVector*);
94 void accumulate(const SCMatrix*);
95 double scalar_product(SCVector*);
96 void element_op(const Ref<SCElementOp>&);
97 void element_op(const Ref<SCElementOp2>&,
98 SCVector*);
99 void element_op(const Ref<SCElementOp3>&,
100 SCVector*,SCVector*);
101 void vprint(const char* title=0,
102 std::ostream& out=ExEnv::out0(), int =10) const;
103
104 // return a pointer to the data for fast access
105 double *get_data() { return vector; }
106
107 Ref<SCMatrixSubblockIter> local_blocks(SCMatrixSubblockIter::Access);
108 Ref<SCMatrixSubblockIter> all_blocks(SCMatrixSubblockIter::Access);
109
110 Ref<ReplSCMatrixKit> skit();
111};
112
113class ReplSCMatrix: public SCMatrix {
114 friend class ReplSymmSCMatrix;
115 friend class ReplDiagSCMatrix;
116 friend class ReplSCVector;
117 protected:
118 Ref<SCMatrixBlockList> blocklist;
119 double* matrix;
120 double** rows;
121 protected:
122 // utility functions
123 int compute_offset(int,int) const;
124 void init_blocklist();
125
126 void before_elemop();
127 void after_elemop();
128 public:
129 ReplSCMatrix(const RefSCDimension&,const RefSCDimension&,
130 ReplSCMatrixKit*);
131 ~ReplSCMatrix();
132
133 // implementations and overrides of virtual functions
134 void assign_val(double);
135 double get_element(int,int) const;
136 void set_element(int,int,double);
137 void accumulate_element(int,int,double);
138 SCMatrix * get_subblock(int,int,int,int);
139 void assign_subblock(SCMatrix*, int,int,int,int,int=0,int=0);
140 void accumulate_subblock(SCMatrix*, int,int,int,int,int=0,int=0);
141 SCVector * get_row(int i);
142 SCVector * get_column(int i);
143 void assign_row(SCVector *v, int i);
144 void assign_column(SCVector *v, int i);
145 void accumulate_row(SCVector *v, int i);
146 void accumulate_column(SCVector *v, int i);
147
148 void accumulate_outer_product(SCVector*,SCVector*);
149 void accumulate_product_rr(SCMatrix*,SCMatrix*);
150 void accumulate_product_rs(SCMatrix*,SymmSCMatrix*);
151 void accumulate_product_rd(SCMatrix*,DiagSCMatrix*);
152 void accumulate(const SCMatrix*);
153 void accumulate(const SymmSCMatrix*);
154 void accumulate(const DiagSCMatrix*);
155 void accumulate(const SCVector*);
156 void transpose_this();
157 double invert_this();
158 void svd_this(SCMatrix *U, DiagSCMatrix *sigma, SCMatrix *V);
159 double solve_this(SCVector*);
160 double determ_this();
161 double trace();
162 void schmidt_orthog(SymmSCMatrix*,int);
163 int schmidt_orthog_tol(SymmSCMatrix*, double tol, double *res=0);
164 void element_op(const Ref<SCElementOp>&);
165 void element_op(const Ref<SCElementOp2>&,
166 SCMatrix*);
167 void element_op(const Ref<SCElementOp3>&,
168 SCMatrix*,SCMatrix*);
169 void vprint(const char* title=0,
170 std::ostream& out=ExEnv::out0(), int =10) const;
171
172 // return a pointer to the data for fast access
173 double *get_data() { return matrix; }
174 double **get_rows() { return rows; }
175
176 Ref<SCMatrixSubblockIter> local_blocks(SCMatrixSubblockIter::Access);
177 Ref<SCMatrixSubblockIter> all_blocks(SCMatrixSubblockIter::Access);
178
179 Ref<ReplSCMatrixKit> skit();
180};
181
182class ReplSymmSCMatrix: public SymmSCMatrix {
183 friend class ReplSCMatrix;
184 friend class ReplDiagSCMatrix;
185 friend class ReplSCVector;
186 protected:
187 Ref<SCMatrixBlockList> blocklist;
188 double* matrix;
189 double** rows;
190 protected:
191 // utility functions
192 int compute_offset(int,int) const;
193 void init_blocklist();
194
195 void before_elemop();
196 void after_elemop();
197 public:
198 ReplSymmSCMatrix(const RefSCDimension&, ReplSCMatrixKit*);
199 ~ReplSymmSCMatrix();
200
201 // implementations and overrides of virtual functions
202 void assign_val(double);
203 void assign_s(SymmSCMatrix*);
204 void assign_p(const double*);
205 void assign_pp(const double**);
206 double get_element(int,int) const;
207 void set_element(int,int,double);
208 void accumulate_element(int,int,double);
209 void scale(double);
210
211 SCMatrix * get_subblock(int,int,int,int);
212 SymmSCMatrix * get_subblock(int,int);
213 void assign_subblock(SCMatrix*, int,int,int,int);
214 void assign_subblock(SymmSCMatrix*, int,int);
215 void accumulate_subblock(SCMatrix*, int,int,int,int);
216 void accumulate_subblock(SymmSCMatrix*, int,int);
217 SCVector * get_row(int i);
218 void assign_row(SCVector *v, int i);
219 void accumulate_row(SCVector *v, int i);
220
221 void accumulate_product_rr(SCMatrix*,SCMatrix*);
222 void accumulate(const SymmSCMatrix*);
223 double invert_this();
224 double solve_this(SCVector*);
225 double trace();
226 double determ_this();
227 void gen_invert_this();
228
229 double scalar_product(SCVector*);
230 void diagonalize(DiagSCMatrix*,SCMatrix*);
231 void accumulate_symmetric_outer_product(SCVector*);
232 void accumulate_symmetric_product(SCMatrix*);
233 void accumulate_symmetric_sum(SCMatrix*);
234 void accumulate_transform(SCMatrix*,SymmSCMatrix*,
235 SCMatrix::Transform = SCMatrix::NormalTransform);
236 void accumulate_transform(SCMatrix*,DiagSCMatrix*,
237 SCMatrix::Transform = SCMatrix::NormalTransform);
238 void accumulate_transform(SymmSCMatrix*,SymmSCMatrix*);
239 void element_op(const Ref<SCElementOp>&);
240 void element_op(const Ref<SCElementOp2>&,
241 SymmSCMatrix*);
242 void element_op(const Ref<SCElementOp3>&,
243 SymmSCMatrix*,SymmSCMatrix*);
244 void vprint(const char* title=0,
245 std::ostream& out=ExEnv::out0(), int =10) const;
246
247 // return a pointer to the data for fast access
248 double *get_data() { return matrix; }
249 double **get_rows() { return rows; }
250
251 Ref<SCMatrixSubblockIter> local_blocks(SCMatrixSubblockIter::Access);
252 Ref<SCMatrixSubblockIter> all_blocks(SCMatrixSubblockIter::Access);
253
254 Ref<ReplSCMatrixKit> skit();
255};
256
257class ReplDiagSCMatrix: public DiagSCMatrix {
258 friend class ReplSCMatrix;
259 friend class ReplSymmSCMatrix;
260 friend class ReplSCVector;
261 protected:
262 Ref<SCMatrixBlockList> blocklist;
263 void init_blocklist();
264 double* matrix;
265
266 void before_elemop();
267 void after_elemop();
268 public:
269 ReplDiagSCMatrix(const RefSCDimension&, ReplSCMatrixKit*);
270 ~ReplDiagSCMatrix();
271
272 // implementations and overrides of virtual functions
273 void assign_val(double);
274 double get_element(int) const;
275 void set_element(int,double);
276 void accumulate_element(int,double);
277 void accumulate(const DiagSCMatrix*);
278 double invert_this();
279 double determ_this();
280 double trace();
281 void gen_invert_this();
282
283 void element_op(const Ref<SCElementOp>&);
284 void element_op(const Ref<SCElementOp2>&,
285 DiagSCMatrix*);
286 void element_op(const Ref<SCElementOp3>&,
287 DiagSCMatrix*,DiagSCMatrix*);
288 void vprint(const char* title=0,
289 std::ostream& out=ExEnv::out0(), int =10) const;
290
291 // return a pointer to the data for fast access
292 double *get_data() { return matrix; }
293
294 Ref<SCMatrixSubblockIter> local_blocks(SCMatrixSubblockIter::Access);
295 Ref<SCMatrixSubblockIter> all_blocks(SCMatrixSubblockIter::Access);
296
297 Ref<ReplSCMatrixKit> skit();
298};
299
300}
301
302#endif
303
304// Local Variables:
305// mode: c++
306// c-file-style: "CLJ"
307// End:
Note: See TracBrowser for help on using the repository browser.