MPQC 2.3.1

- Main Page
- Related Pages
- Classes
- Files

- File List

tformv3.h

    00001 //
    00002 // tformv3.h
    00003 //
    00004 // Copyright (C) 1996 Limit Point Systems, Inc.
    00005 //
    00006 // Author: Curtis Janssen <cljanss@limitpt.com>
    00007 // Maintainer: LPS
    00008 //
    00009 // This file is part of the SC Toolkit.
    00010 //
    00011 // The SC Toolkit is free software; you can redistribute it and/or modify
    00012 // it under the terms of the GNU Library General Public License as published by
    00013 // the Free Software Foundation; either version 2, or (at your option)
    00014 // any later version.
    00015 //
    00016 // The SC Toolkit is distributed in the hope that it will be useful,
    00017 // but WITHOUT ANY WARRANTY; without even the implied warranty of
    00018 // MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
    00019 // GNU Library General Public License for more details.
    00020 //
    00021 // You should have received a copy of the GNU Library General Public License
    00022 // along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
    00023 // the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
    00024 //
    00025 // The U.S. Government is granted a limited license as per AL 91-7.
    00026 //
    00027
    00028 #if defined(__GNUC__)
    00029 #pragma interface
    00030 #endif
    00031
    00032 #ifndef _chemistry_qc_intv3_tranform_h
    00033 #define _chemistry_qc_intv3_tranform_h
    00034
    00035 #include <chemistry/qc/basis/gaussshell.h>
    00036 #include <chemistry/qc/basis/transform.h>
    00037 #include <chemistry/qc/intv3/macros.h>
    00038 #include <chemistry/qc/intv3/int1e.h>
    00039 #include <chemistry/qc/intv3/int2e.h>
    00040
    00041 namespace sc {
    00042
    00043 class Integral;
    00044
    00045 class SphericalTransformComponentV3 : public SphericalTransformComponent {
    00046   public:
    00047     void init(int a, int b, int c, double coef, int pureindex) {
    00048       a_ = a;
    00049       b_ = b;
    00050       c_ = c;
    00051       coef_ = coef;
    00052       pureindex_ = pureindex;
    00053       cartindex_ = INT_CARTINDEX(a+b+c,a,b);
    00054     }
    00055 };
    00056
    00057 class SphericalTransformV3 : public SphericalTransform {
    00058   public:
    00059     SphericalTransformV3(int l, int subl=-1):SphericalTransform(l,subl) {
    00060       init();
    00061     }
    00062
    00063     SphericalTransformComponent * new_components() {
    00064       return new SphericalTransformComponentV3[n_+1];
    00065     }
    00066 };
    00067
    00068 class ISphericalTransformV3 : public ISphericalTransform {
    00069   public:
    00070     ISphericalTransformV3(int l, int subl=-1):ISphericalTransform(l,subl) {
    00071       init();
    00072     }
    00073
    00074     SphericalTransformComponent * new_components() {
    00075       return new SphericalTransformComponentV3[n_+1];
    00076     }
    00077 };
    00078
    00079 }
    00080
    00081 #endif
    00082
    00083 // Local Variables:
    00084 // mode: c++
    00085 // c-file-style: "CLJ"
    00086 // End: