gaussshell.h

//
// gaussshell.h
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen <cljanss@limitpt.com>
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//
 
#ifndef _chemistry_qc_basis_gaussshell_h
#define _chemistry_qc_basis_gaussshell_h
 
#include <iostream>
#include <util/state/state.h>
#include <math/scmat/vector3.h>
#include <util/keyval/keyval.h>
#ifdef MPQC_NEW_FEATURES
#  include <util/misc/xml.h>
#endif
 
namespace sc {
 
class CartesianIter;
class SphericalTransformIter;
class Integral;
 
 
class GaussianShell
#ifdef MPQC_NEW_FEATURES
    : public DescribedXMLWritable
#else // MPQC_NEW_FEATURES
    : public DescribedClass
#endif // MPQC_NEW_FEATURES
{
  public:
    enum PrimitiveType { Normalized, Unnormalized };
    enum GaussianType { Cartesian, Pure };
    static double epsilon() { return 1.0e-13; }
  private:
    // primary data
    std::vector<unsigned int> l;  
    std::vector<bool> puream;     
    std::vector<double> exp;      
    std::vector<double> coef_blk; 
 
    // computes secondary data; may also chomp coefs and exponents using epsilon(), hence may modify exp and coef_blk
    void init_computed_data();
    static void chomp(std::vector<double>& exp, std::vector<double>& coef_blk,
                      unsigned int ncontr, double epsilon = GaussianShell::epsilon());
 
    // secondary data:
    std::vector<double*> coef;  
    int nfunc;                  
    int min_am_;                
    int max_am_;                
    int ncart_;                 
    int has_pure_;
    int has_cartesian_;
    std::vector<int> contr_to_func_;
    std::vector<int> func_to_contr_;
 
    double shell_normalization(int);
    void convert_coef();
    void normalize_shell();
    PrimitiveType keyval_init(const Ref<KeyVal>&,int,int);
    int test_monobound(double &r, double &bound) const;
 
    friend void ToStateOut(const GaussianShell &s, StateOut &so, int &count);
    friend void FromStateIn(GaussianShell &s, StateIn &si, int &count);
 
  public:
 
    // Default constructor needed to work with sc::SavableState
    GaussianShell(){}
 
    static const char* amtypes;
    static const char* AMTYPES;
 
    GaussianShell(const std::vector<unsigned int>& am,
                  const std::vector<bool>& puream,
                  const std::vector<double>& exps,
                  const std::vector<double>& contr_coefs,
                  PrimitiveType pt = GaussianShell::Normalized,
                  bool normalize_shell = true);
 
    GaussianShell(const Ref<KeyVal>& kv, int pure=-1);
    GaussianShell(const GaussianShell& other);
 
    DEPRECATED GaussianShell(
                  int ncn,
                  int nprm,
                  double* e,
                  int* am,
                  int* pure,
                  double** c,
                  PrimitiveType pt = GaussianShell::Normalized,
                  bool do_normalize_shell = true);
    DEPRECATED GaussianShell(
                  int ncn,
                  int nprm,
                  double* e,
                  int* am,
                  GaussianType pure,
                  double** c,
                  PrimitiveType pt = GaussianShell::Normalized);
 
    static GaussianShell unit();
 
    ~GaussianShell();
    unsigned int nprimitive() const { return exp.size(); }
    unsigned int ncontraction() const { return l.size(); }
    unsigned int nfunction() const { return nfunc; }
    int max_angular_momentum() const { return max_am_; }
    int min_angular_momentum() const { return min_am_; }
    int max_cartesian() const;
    const std::vector<unsigned int>& am() const { return l; }
    unsigned int am(int con) const { return l[con]; }
    unsigned int max_am() const { return max_am_; }
    unsigned int min_am() const { return min_am_; }
    char amchar(int con) const { return amtypes[l[con]]; }
    unsigned int nfunction(int con) const;
    unsigned int ncartesian() const { return ncart_; }
    unsigned int ncartesian_with_aminc(int aminc) const;
    unsigned int ncartesian(int con) const { return ((l[con]+2)*(l[con]+1))>>1; }
    bool is_cartesian(int con) const { return !puream[con]; }
    bool has_cartesian() const { return has_cartesian_; }
    bool is_pure(int con) const { return puream[con]; }
    const std::vector<bool>& is_pure() const { return puream; }
    bool has_pure() const { return has_pure_; }
    int contraction_to_function(int c) const { return contr_to_func_[c]; }
    int function_to_contraction(int f) const { return func_to_contr_[f]; }
    double coefficient_unnorm(int con,int prim) const {return coef[con][prim];}
    double coefficient_norm(int con,int prim) const;
    const std::vector<double>& coefficient_unnorm_block() const { return coef_blk; }
    double exponent(int iprim) const { return exp[iprim]; }
    const std::vector<double>& exponents() const { return this->exp; }
 
    int values(CartesianIter **, SphericalTransformIter **,
               const SCVector3& r, double* basis_values);
    int grad_values(CartesianIter **, SphericalTransformIter **,
                    const SCVector3& R,
                    double* g_values,
                    double* basis_values=0) const;
    int hessian_values(CartesianIter **, SphericalTransformIter **,
                       const SCVector3& R,
                       double* h_values, double* g_values=0,
                       double* basis_values=0) const;
 
    double relative_overlap(const Ref<Integral>&,
                            int con, int func1, int func2) const;
    double relative_overlap(int con,
                            int a1, int b1, int c1,
                            int a2, int b2, int c2) const;
 
    bool equiv(const GaussianShell& s) const;
 
 
    double extent(double threshold) const;
 
    double monobound(double r) const;
 
    void print(std::ostream& =ExEnv::out0()) const;
 
#if MPQC_NEW_FEATURES
    virtual boost::property_tree::ptree& write_xml(
        boost::property_tree::ptree& parent, const XMLWriter& writer
    );
#endif
};
 
  template <typename Filter>
  GaussianShell filter(const GaussianShell& shell,
                       Filter f) {
 
    std::vector<unsigned int> am;
    std::vector<bool> pure;
 
    for(unsigned int c=0; c<shell.ncontraction(); ++c) {
      if (f(shell, c)) {
        am.push_back(shell.am(c));
        pure.push_back(shell.is_pure(c));
      }
    }
 
    // filter the coefficients also
    const size_t nprim = shell.nprimitive();
    std::vector<double> coefs(am.size() * shell.nprimitive());
    for(size_t c=0, cp=0; c<shell.ncontraction(); ++c) {
      if (f(shell, c)) {
        std::copy(shell.coefficient_unnorm_block().begin() + c*nprim,
                  shell.coefficient_unnorm_block().begin() + (c+1)*nprim,
                  coefs.begin() + cp);
        cp += nprim;
      }
    }
 
    return GaussianShell(am, pure, shell.exponents(), coefs, GaussianShell::Unnormalized);
  }
 
void ToStateOut(const GaussianShell &s, StateOut &so, int &count);
 
void FromStateIn(GaussianShell &s, StateIn &si, int &count);
 
// end of addtogroup ChemistryBasisGaussian
 
} // namespace sc
 
#endif
 
// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End: