MPQC 2.3.1
transform_ixjy.h
1//
2// transform_ixjy.h
3//
4// Copyright (C) 2004 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_transformixjy_h
33#define _chemistry_qc_mbptr12_transformixjy_h
34
35#include <string>
36#include <util/ref/ref.h>
37#include <util/class/scexception.h>
38#include <chemistry/qc/mbptr12/transform_tbint.h>
39
40using namespace std;
41
42namespace sc {
43
48
49 // Initialize the MO integrals accumulator
50 void init_acc();
51 // Compute required dynamic memory for a given batch size
52 distsize_t compute_transform_dynamic_memory_(int ni) const;
53
54public:
55
57 TwoBodyMOIntsTransform_ixjy(const std::string& name, const Ref<MOIntsTransformFactory>& factory,
61
63
65 std::string type() const { return "ixjy"; }
66
69 const size_t memgrp_blksize() const;
70
72 void compute();
75};
76
77}
78
79#endif
80
81// Local Variables:
82// mode: c++
83// c-file-style: "CLJ"
84// End:
85
86
This is thrown when a situations arises that should be impossible.
Definition scexception.h:87
A template class that maintains references counts.
Definition ref.h:332
Restores objects that derive from SavableState.
Definition statein.h:70
Serializes objects that derive from SavableState.
Definition stateout.h:61
TwoBodyMOIntsTransform_ixjy computes (ix|jy) integrals using parallel integrals-direct AO->MO transfo...
Definition transform_ixjy.h:47
void compute()
Computes transformed integrals.
std::string type() const
Implementation of TwoBodyMOIntsTransform::type()
Definition transform_ixjy.h:65
const size_t memgrp_blksize() const
Returns the number of bytes allocated for each ij-block of integrals of one type in MemoryGrp.
void save_data_state(StateOut &)
Save the base classes (with save_data_state) and the members in the same order that the StateIn CTOR ...
void check_int_symm(double threshold=TwoBodyMOIntsTransform::zero_integral) const
Check symmetry of transformed integrals.
TwoBodyMOIntsTransform computes two-body integrals in MO basis using parallel integrals-direct AO->MO...
Definition transform_tbint.h:52
std::string name() const
Returns the name of the transform.
Definition transform_tbint.h:152
Ref< MOIndexSpace > space2() const
Returns MOIndexSpace object 2.
Ref< MOIndexSpace > space4() const
Returns MOIndexSpace object 4.
static constexpr const double zero_integral
By default, integrals smaller than zero_integral are considered zero.
Definition transform_tbint.h:70
Ref< MOIndexSpace > space3() const
Returns MOIndexSpace object 3.
Ref< MOIndexSpace > space1() const
Returns MOIndexSpace object 1.
Definition memory.h:44

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