MPQC 2.3.1
vxb_eval_info.h
1//
2// vxb_eval_info.h
3//
4// Copyright (C) 2003 Edward Valeev
5//
6// Author: Edward Valeev <edward.valeev@chemistry.gatech.edu>
7// Maintainer: EV
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 __GNUG__
29#pragma interface
30#endif
31
32#ifndef _chemistry_qc_mbptr12_vxbevalinfo_h
33#define _chemistry_qc_mbptr12_vxbevalinfo_h
34
35#include <string>
36#include <util/misc/string.h>
37#include <util/ref/ref.h>
38#include <math/scmat/abstract.h>
39#include <util/group/memory.h>
40#include <chemistry/molecule/energy.h>
41#include <chemistry/qc/scf/scf.h>
42#include <chemistry/qc/mbptr12/linearr12.h>
43#include <chemistry/qc/mbptr12/moindexspace.h>
44#include <chemistry/qc/mbptr12/transform_factory.h>
45
46namespace sc {
47
48class MBPT2_R12;
49
53class R12IntEvalInfo : virtual public SavableState {
54
55public:
56
58 enum StoreMethod { mem_posix = 0, posix = 1, mem_mpi = 2, mpi = 3, mem_only = 4 };
59
60private:
61
62 Wavefunction* wfn_; // Wavefunction that owns this
63 Ref<SCF> ref_;
64 Ref<Integral> integral_;
69 Ref<SCMatrixKit> matrixkit_;
70 Ref<MessageGrp> msg_;
71 Ref<MemoryGrp> mem_;
72 Ref<ThreadGrp> thr_;
73
74 int nocc_;
75 int nfzc_;
76 int nfzv_;
77
78 size_t memory_;
79 bool dynamic_;
80 double print_percent_;
81 int debug_;
82 StoreMethod ints_method_;
83 std::string ints_file_;
84 LinearR12::ABSMethod abs_method_;
85
86 int nlindep_aux_;
87 int nlindep_vir_;
88 int nlindep_ri_;
89
90 Ref<MOIndexSpace> mo_space_; // symblocked MO space
91 Ref<MOIndexSpace> obs_space_; // energy-sorted MO space
92 Ref<MOIndexSpace> abs_space_;
93 Ref<MOIndexSpace> ribs_space_;
94 Ref<MOIndexSpace> act_occ_space_;
95 Ref<MOIndexSpace> occ_space_;
96 Ref<MOIndexSpace> occ_space_symblk_;
97 Ref<MOIndexSpace> act_vir_space_;
98 Ref<MOIndexSpace> vir_space_;
99 Ref<MOIndexSpace> vir_space_symblk_;
101
102 // construct the RI basis based on abs_method
103 void construct_ri_basis_(bool safe);
104 void construct_ri_basis_ks_(bool safe);
105 void construct_ri_basis_ksplus_(bool safe);
106 void construct_ri_basis_ev_(bool safe);
107 void construct_ri_basis_evplus_(bool safe);
108 // Uses ri_basis to construct a basis that spans the orthogonal complement to the OBS
109 void construct_ortho_comp_svd_();
110 // Returns true if ABS spans OBS
111 bool abs_spans_obs_();
112 // Construct eigenvector and eigenvalues sorted by energy
113 void eigen2_();
114 // Construct orthog_aux_
115 void construct_orthog_aux_();
116 // Construct orthog_vir_
117 void construct_orthog_vir_();
118 // Construct orthog_ri_
119 void construct_orthog_ri_();
120
121public:
126
128
131 void set_dynamic(bool dynamic) { dynamic_ = dynamic; };
133 void set_print_percent(double print_percent) { print_percent_ = print_percent; };
135 void set_debug_level(int debug) { debug_ = debug; };
138 void set_ints_method(const StoreMethod method) { ints_method_ = method; };
141 void set_ints_file(const std::string& filename) { ints_file_ = filename; };
144 void set_memory(const size_t nbytes);
147 void set_absmethod(LinearR12::ABSMethod abs_method);
148
149 Wavefunction* wfn() const { return wfn_; };
150 Ref<SCF> ref() const { return ref_; };
151 Ref<Integral> integral() const { return integral_; };
153 Ref<GaussianBasisSet> basis() const { return bs_; };
155 Ref<GaussianBasisSet> basis_vir() const { return bs_vir_; };
157 Ref<GaussianBasisSet> basis_ri() const { return bs_ri_; };
158 Ref<SCMatrixKit> matrixkit() const { return matrixkit_; };
159 Ref<MemoryGrp> mem() const { return mem_;};
160 Ref<MessageGrp> msg() const { return msg_;};
161 Ref<ThreadGrp> thr() const { return thr_;};
162
163 bool dynamic() const { return dynamic_; };
164 double print_percent() const { return print_percent_; };
165 int debug_level() const { return debug_; };
166 const StoreMethod ints_method() const { return ints_method_; };
167 const std::string& ints_file() const;
168 const size_t memory() const { return memory_; };
169
170 const int nocc() const { return nocc_;};
171 const int nocc_act() const { return nocc_ - nfzc_;};
172 const int nfzc() const { return nfzc_;};
173 const int nvir() const { return vir_space_->rank();};
174 const int nvir_act() const { return act_vir_space_->rank();};
175 const int nfzv() const { return nfzv_;};
176
177 LinearR12::ABSMethod abs_method() const { return abs_method_; };
178
180 Ref<MOIndexSpace> mo_space() const { return mo_space_; };
182 Ref<MOIndexSpace> obs_space() const { return obs_space_; };
184 Ref<MOIndexSpace> act_occ_space() const { return act_occ_space_; };
186 Ref<MOIndexSpace> act_vir_space() const { return act_vir_space_; };
188 Ref<MOIndexSpace> occ_space() const { return occ_space_; };
190 Ref<MOIndexSpace> occ_space_symblk() const { return occ_space_symblk_; };
192 Ref<MOIndexSpace> vir_space() const { return vir_space_; };
194 Ref<MOIndexSpace> vir_space_symblk() const { return vir_space_symblk_; };
196 Ref<MOIndexSpace> abs_space() const { return abs_space_; };
198 Ref<MOIndexSpace> ribs_space() const { return ribs_space_; };
200 Ref<MOIntsTransformFactory> tfactory() const { return tfactory_; };
201
204 const std::string& name, double lindep_tol);
207 static Ref<MOIndexSpace> orthogonalize(const std::string& name, const Ref<GaussianBasisSet>& bs, const Ref<Integral>& integral,
208 OverlapOrthog::OrthogMethod orthog_method, double lindep_tol,
209 int& nlindep);
210
214 const std::string& name, double lindep_tol);
215
217 static void compute_overlap_ints(const Ref<MOIndexSpace>& space1,
218 const Ref<MOIndexSpace>& space2,
219 RefSCMatrix& S);
221 static void compute_multipole_ints(const Ref<MOIndexSpace>& space1,
222 const Ref<MOIndexSpace>& space2,
223 RefSCMatrix& MX,
224 RefSCMatrix& MY,
225 RefSCMatrix& MZ,
226 RefSCMatrix& MXX,
227 RefSCMatrix& MYY,
228 RefSCMatrix& MZZ);
229
230};
231
232}
233
234#endif
235
236// Local Variables:
237// mode: c++
238// c-file-style: "CLJ"
239// End:
240
241
The MBPT2_R12 class implements several linear R12 second-order perturbation theory methods.
Definition: mbptr12.h:61
OrthogMethod
An enum for the types of orthogonalization.
Definition: orthog.h:42
Class R12IntEvalInfo contains information necessary for R12 intermediate evaluators.
Definition: vxb_eval_info.h:53
Ref< MOIndexSpace > vir_space_symblk() const
Returns the MOIndexSpace object for all unoccupied MOs ordered by symmetry.
Definition: vxb_eval_info.h:194
void save_data_state(StateOut &)
Save the base classes (with save_data_state) and the members in the same order that the StateIn CTOR ...
R12IntEvalInfo(MBPT2_R12 *)
Constructs an R12IntEvalInfo object using data from the MBPT2_R12 object.
void set_dynamic(bool dynamic)
Sets whether to use dynamic load balancing in parallel MO transformations.
Definition: vxb_eval_info.h:131
Ref< MOIndexSpace > vir_space() const
Returns the MOIndexSpace object for all unoccupied MOs ordered by energy.
Definition: vxb_eval_info.h:192
Ref< MOIndexSpace > act_vir_space() const
Returns the MOIndexSpace object for the active unoccupied MOs.
Definition: vxb_eval_info.h:186
Ref< MOIndexSpace > abs_space() const
Returns the MOIndexSpace object for ABS.
Definition: vxb_eval_info.h:196
void set_print_percent(double print_percent)
Sets how frequently updates of progress are printed out. Default is 10%.
Definition: vxb_eval_info.h:133
Ref< GaussianBasisSet > basis_ri() const
Returns the resolution-of-the-identity basis set (RIBS) object.
Definition: vxb_eval_info.h:157
static Ref< MOIndexSpace > orthogonalize(const std::string &name, const Ref< GaussianBasisSet > &bs, const Ref< Integral > &integral, OverlapOrthog::OrthogMethod orthog_method, double lindep_tol, int &nlindep)
Compute span of bs and create corresponding mospace referred to by name.
static void compute_overlap_ints(const Ref< MOIndexSpace > &space1, const Ref< MOIndexSpace > &space2, RefSCMatrix &S)
Compute overlap matrices in the basis of space1 and space2.
StoreMethod
Describes the method of storing transformed MO integrals. See MBPT2_R12.
Definition: vxb_eval_info.h:58
void set_ints_method(const StoreMethod method)
Sets the method of storing transformed MO integrals.
Definition: vxb_eval_info.h:138
Ref< MOIndexSpace > occ_space() const
Returns the MOIndexSpace object for all occupied MOs sorted by energy.
Definition: vxb_eval_info.h:188
static Ref< MOIndexSpace > gen_project(const Ref< MOIndexSpace > &space1, const Ref< MOIndexSpace > &space2, const std::string &name, double lindep_tol)
Project space1 on space2.
Ref< MOIndexSpace > mo_space() const
Returns the MOIndexSpace object for symmetry-blocked MOs in OBS.
Definition: vxb_eval_info.h:180
Ref< MOIntsTransformFactory > tfactory() const
Returns the MOIntsTransformFactory object.
Definition: vxb_eval_info.h:200
Ref< MOIndexSpace > act_occ_space() const
Returns the MOIndexSpace object for the active occupied MOs.
Definition: vxb_eval_info.h:184
Ref< MOIndexSpace > obs_space() const
Returns the MOIndexSpace object for energy-sorted MOs in OBS.
Definition: vxb_eval_info.h:182
void set_debug_level(int debug)
Set debug level. Default is 0.
Definition: vxb_eval_info.h:135
void set_ints_file(const std::string &filename)
Sets name of the file used to store transformed integrals.
Definition: vxb_eval_info.h:141
void set_memory(const size_t nbytes)
Sets the amount of memory to use for the calculation.
static void compute_multipole_ints(const Ref< MOIndexSpace > &space1, const Ref< MOIndexSpace > &space2, RefSCMatrix &MX, RefSCMatrix &MY, RefSCMatrix &MZ, RefSCMatrix &MXX, RefSCMatrix &MYY, RefSCMatrix &MZZ)
Compute electric dipole and quadrupole moment matrices in the basis of space1 and space2.
void set_absmethod(LinearR12::ABSMethod abs_method)
Sets the ABS approach to be used (ABS or CABS).
Ref< MOIndexSpace > ribs_space() const
Returns the MOIndexSpace object for RI-BS.
Definition: vxb_eval_info.h:198
Ref< GaussianBasisSet > basis_vir() const
Returns the virtuals basis set (VBS) object.
Definition: vxb_eval_info.h:155
Ref< GaussianBasisSet > basis() const
Returns the orbital basis set (OBS) object.
Definition: vxb_eval_info.h:153
Ref< MOIndexSpace > occ_space_symblk() const
Returns the MOIndexSpace object for all occupied MOs symmetry-blocked.
Definition: vxb_eval_info.h:190
static Ref< MOIndexSpace > orthog_comp(const Ref< MOIndexSpace > &space1, const Ref< MOIndexSpace > &space2, const std::string &name, double lindep_tol)
Compute subspace of space2 which is orthogonal complement to space1.
The RefSCMatrix class is a smart pointer to an SCMatrix specialization.
Definition: matrix.h:135
A template class that maintains references counts.
Definition: ref.h:332
Base class for objects that can save/restore state.
Definition: state.h:46
Restores objects that derive from SavableState.
Definition: statein.h:70
Serializes objects that derive from SavableState.
Definition: stateout.h:61
A Wavefunction is a MolecularEnergy that utilizies a GaussianBasisSet.
Definition: wfn.h:48

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