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gaussshell.h

    00001 //
    00002 // gaussshell.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 #ifndef _chemistry_qc_basis_gaussshell_h
    00029 #define _chemistry_qc_basis_gaussshell_h
    00030
    00031 #ifdef __GNUC__
    00032 #pragma interface
    00033 #endif
    00034
    00035 #include <iostream>
    00036 #include <util/state/state.h>
    00037 #include <math/scmat/vector3.h>
    00038 #include <util/keyval/keyval.h>
    00039
    00040 namespace sc {
    00041
    00042 class CartesianIter;
    00043 class SphericalTransformIter;
    00044 class Integral;
    00045
    00047 class GaussianShell: public SavableState
    00048 {
    00049   public:
    00050     enum PrimitiveType { Normalized, Unnormalized };
    00051     enum GaussianType { Cartesian, Pure };
    00052   private:
    00053     int nprim;
    00054     int ncon;
    00055     int* l;
    00056     int* puream;
    00057     double* exp;
    00058     double** coef;  // contraction coefficients for unnormalized primitives
    00059
    00060     // computed data:
    00061     int nfunc;
    00062     int min_am_;
    00063     int max_am_;
    00064     int ncart_;
    00065     int has_pure_;
    00066     void init_computed_data();
    00067
    00068     double shell_normalization(int);
    00069     void convert_coef();
    00070     void normalize_shell();
    00071     PrimitiveType keyval_init(const Ref<KeyVal>&,int,int);
    00072     static const char* amtypes;
    00073     static const char* AMTYPES;
    00074
    00075     int test_monobound(double &r, double &bound) const;
    00076   public:
    00097     GaussianShell(
    00098                   int ncn,
    00099                   int nprm,
    00100                   double* e,
    00101                   int* am,
    00102                   int* pure,
    00103                   double** c,
    00104                   PrimitiveType pt = GaussianShell::Normalized,
    00105                   bool do_normalize_shell = true);
    00110     GaussianShell(
    00111                   int ncn,
    00112                   int nprm,
    00113                   double* e,
    00114                   int* am,
    00115                   GaussianType pure,
    00116                   double** c,
    00117                   PrimitiveType pt = GaussianShell::Normalized);
    00119     GaussianShell(const Ref<KeyVal>&);
    00121     GaussianShell(StateIn&);
    00125     GaussianShell(const Ref<KeyVal>&,int pure);
    00126     ~GaussianShell();
    00127     void save_data_state(StateOut&);
    00129     int nprimitive() const { return nprim; }
    00131     int ncontraction() const { return ncon; }
    00133     int nfunction() const { return nfunc; }
    00135     int max_angular_momentum() const { return max_am_; }
    00137     int min_angular_momentum() const { return min_am_; }
    00139     int max_cartesian() const;
    00141     int am(int con) const { return l[con]; }
    00143     int max_am() const { return max_am_; }
    00145     int min_am() const { return min_am_; }
    00147     char amchar(int con) const { return amtypes[l[con]]; }
    00149     int nfunction(int con) const;
    00151     int ncartesian() const { return ncart_; }
    00154     int ncartesian_with_aminc(int aminc) const;
    00156     int ncartesian(int con) const { return ((l[con]+2)*(l[con]+1))>>1; }
    00158     int is_cartesian(int con) const { return !puream[con]; }
    00160     int is_pure(int con) const { return puream[con]; }
    00162     int has_pure() const { return has_pure_; }
    00164     double coefficient_unnorm(int con,int prim) const {return coef[con][prim];}
    00166     double coefficient_norm(int con,int prim) const;
    00168     double exponent(int iprim) const { return exp[iprim]; }
    00169
    00172     int values(CartesianIter **, SphericalTransformIter **,
    00173                const SCVector3& r, double* basis_values);
    00176     int grad_values(CartesianIter **, SphericalTransformIter **,
    00177                     const SCVector3& R,
    00178                     double* g_values,
    00179                     double* basis_values=0) const;
    00182     int hessian_values(CartesianIter **, SphericalTransformIter **,
    00183                        const SCVector3& R,
    00184                        double* h_values, double* g_values=0,
    00185                        double* basis_values=0) const;
    00186
    00190     double relative_overlap(const Ref<Integral>&,
    00191                             int con, int func1, int func2) const;
    00196     double relative_overlap(int con,
    00197                             int a1, int b1, int c1,
    00198                             int a2, int b2, int c2) const;
    00199
    00201     int equiv(const GaussianShell *s);
    00202
    00205     double extent(double threshold) const;
    00206
    00210     double monobound(double r) const;
    00211
    00212     void print(std::ostream& =ExEnv::out0()) const;
    00213 };
    00214
    00215 }
    00216
    00217 #endif
    00218
    00219 // Local Variables:
    00220 // mode: c++
    00221 // c-file-style: "CLJ"
    00222 // End: