MPQC 2.3.1
transform_ijxy.h
1//
2// transform_ijxy.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_transformijxy_h
33#define _chemistry_qc_mbptr12_transformijxy_h
34
35#include <string>
36#include <util/ref/ref.h>
37#include <chemistry/qc/mbptr12/transform_tbint.h>
38
39using namespace std;
40
41namespace sc {
42
47
48 // Initialize the MO integrals accumulator
49 void init_acc();
50 // Compute required dynamic memory for a given batch size
51 distsize_t compute_transform_dynamic_memory_(int ni) const;
52
53public:
54
56 TwoBodyMOIntsTransform_ijxy(const std::string& name, const Ref<MOIntsTransformFactory>& factory,
60
62
64 std::string type() const { return "ijxy"; }
65
68 const size_t memgrp_blksize() const;
69
71 void compute();
74};
75
76}
77
78#endif
79
80// Local Variables:
81// mode: c++
82// c-file-style: "CLJ"
83// End:
84
85
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_ijxy computes (ij|xy) integrals using parallel integrals-direct AO->MO transfo...
Definition: transform_ijxy.h:46
const size_t memgrp_blksize() const
Returns the number of bytes allocated for each ij-block of integrals of one type in MemoryGrp.
void check_int_symm(double threshold=TwoBodyMOIntsTransform::zero_integral) const
Check symmetry of transformed integrals.
std::string type() const
Implementation of TwoBodyMOIntsTransform::type()
Definition: transform_ijxy.h:64
void compute()
Computes transformed integrals.
void save_data_state(StateOut &)
Save the base classes (with save_data_state) and the members in the same order that the StateIn CTOR ...
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:146
Ref< MOIndexSpace > space2() const
Returns MOIndexSpace object 2.
Ref< MOIndexSpace > space4() const
Returns MOIndexSpace object 4.
static const double zero_integral
By default, integrals smaller than zero_integral are considered zero.
Definition: transform_tbint.h:64
Ref< MOIndexSpace > space3() const
Returns MOIndexSpace object 3.
Ref< MOIndexSpace > space1() const
Returns MOIndexSpace object 1.
Definition: memory.h:44

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