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integrator.h // // integrator.h --- definition of the electron density integrator // // Copyright (C) 1997 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_dft_integrator_h #define _chemistry_qc_dft_integrator_h #ifdef __GNUC__ #pragma interface #endif #include <util/state/state.h> #include <util/group/thread.h> #include <chemistry/qc/dft/functional.h> #include <chemistry/qc/basis/extent.h> namespace sc { class DenIntegrator: virtual public SavableState { protected: Ref<Wavefunction> wfn_; Ref<ShellExtent> extent_; Ref<ThreadGrp> threadgrp_; Ref<MessageGrp> messagegrp_; double value_; double accuracy_; double *alpha_vmat_; double *beta_vmat_; double *alpha_dmat_; double *beta_dmat_; double *dmat_bound_; int spin_polarized_; int need_density_; // specialization must set to 1 if it needs density_ double density_; int nbasis_; int nshell_; int natom_; int compute_potential_integrals_; // 1 if potential integrals are needed int linear_scaling_; int use_dmat_bound_; void init_integration(const Ref<DenFunctional> &func, const RefSymmSCMatrix& densa, const RefSymmSCMatrix& densb, double *nuclear_gradient); void done_integration(); void init_object(); public: DenIntegrator(); DenIntegrator(const Ref<KeyVal> &); DenIntegrator(StateIn &); ~DenIntegrator(); void save_data_state(StateOut &); Ref<Wavefunction> wavefunction() const { return wfn_; } double value() const { return value_; } void set_accuracy(double a) { accuracy_ = a; } double get_accuracy(void) {return accuracy_; } void set_compute_potential_integrals(int); const double *alpha_vmat() const { return alpha_vmat_; } const double *beta_vmat() const { return beta_vmat_; } virtual void init(const Ref<Wavefunction> &); virtual void done(); virtual void integrate(const Ref<DenFunctional> &, const RefSymmSCMatrix& densa =0, const RefSymmSCMatrix& densb =0, double *nuclear_grad = 0) = 0; }; class IntegrationWeight: virtual public SavableState { protected: Ref<Molecule> mol_; double tol_; void fd_w(int icenter, SCVector3 &point, double *fd_grad_w); public: IntegrationWeight(); IntegrationWeight(const Ref<KeyVal> &); IntegrationWeight(StateIn &); ~IntegrationWeight(); void save_data_state(StateOut &); void test(int icenter, SCVector3 &point); void test(); virtual void init(const Ref<Molecule> &, double tolerance); virtual void done(); virtual double w(int center, SCVector3 &point, double *grad_w = 0) = 0; }; class BeckeIntegrationWeight: public IntegrationWeight { int ncenters; SCVector3 *centers; double *atomic_radius; double **a_mat; double **oorab; void compute_grad_p(int gc, int ic, int wc, SCVector3&r, double p, SCVector3&g); void compute_grad_nu(int gc, int bc, SCVector3 &point, SCVector3 &grad); double compute_t(int ic, int jc, SCVector3 &point); double compute_p(int icenter, SCVector3&point); public: BeckeIntegrationWeight(); BeckeIntegrationWeight(const Ref<KeyVal> &); BeckeIntegrationWeight(StateIn &); ~BeckeIntegrationWeight(); void save_data_state(StateOut &); void init(const Ref<Molecule> &, double tolerance); void done(); double w(int center, SCVector3 &point, double *grad_w = 0); }; class RadialIntegrator: virtual public SavableState { protected: int nr_; public: RadialIntegrator(); RadialIntegrator(const Ref<KeyVal> &); RadialIntegrator(StateIn &); ~RadialIntegrator(); void save_data_state(StateOut &); virtual int nr() const = 0; virtual double radial_value(int ir, int nr, double radii, double &multiplier) = 0; }; class AngularIntegrator: virtual public SavableState{ protected: public: AngularIntegrator(); AngularIntegrator(const Ref<KeyVal> &); AngularIntegrator(StateIn &); ~AngularIntegrator(); void save_data_state(StateOut &); virtual int nw(void) const = 0; virtual int num_angular_points(double r_value, int ir) = 0; virtual double angular_point_cartesian(int iangular, double r, SCVector3 &integration_point) const = 0; }; class EulerMaclaurinRadialIntegrator: public RadialIntegrator { public: EulerMaclaurinRadialIntegrator(); EulerMaclaurinRadialIntegrator(int i); EulerMaclaurinRadialIntegrator(const Ref<KeyVal> &); EulerMaclaurinRadialIntegrator(StateIn &); ~EulerMaclaurinRadialIntegrator(); void save_data_state(StateOut &); int nr() const; double radial_value(int ir, int nr, double radii, double &multiplier); void print(std::ostream & =ExEnv::out0()) const; }; class LebedevLaikovIntegrator: public AngularIntegrator { protected: int npoint_; double *x_, *y_, *z_, *w_; void init(int n); public: LebedevLaikovIntegrator(); LebedevLaikovIntegrator(const Ref<KeyVal> &); LebedevLaikovIntegrator(StateIn &); LebedevLaikovIntegrator(int); ~LebedevLaikovIntegrator(); void save_data_state(StateOut &); int nw(void) const; int num_angular_points(double r_value, int ir); double angular_point_cartesian(int iangular, double r, SCVector3 &integration_point) const; void print(std::ostream & =ExEnv::out0()) const; }; class GaussLegendreAngularIntegrator: public AngularIntegrator { protected: int ntheta_; int nphi_; int Ktheta_; int ntheta_r_; int nphi_r_; int Ktheta_r_; double *theta_quad_weights_; double *theta_quad_points_; int get_ntheta(void) const; void set_ntheta(int i); int get_nphi(void) const; void set_nphi(int i); int get_Ktheta(void) const; void set_Ktheta(int i); int get_ntheta_r(void) const; void set_ntheta_r(int i); int get_nphi_r(void) const; void set_nphi_r(int i); int get_Ktheta_r(void) const; void set_Ktheta_r(int i); int nw(void) const; double sin_theta(SCVector3 &point) const; void gauleg(double x1, double x2, int n); public: GaussLegendreAngularIntegrator(); GaussLegendreAngularIntegrator(const Ref<KeyVal> &); GaussLegendreAngularIntegrator(StateIn &); ~GaussLegendreAngularIntegrator(); void save_data_state(StateOut &); int num_angular_points(double r_value, int ir); double angular_point_cartesian(int iangular, double r, SCVector3 &integration_point) const; void print(std::ostream & =ExEnv::out0()) const; }; class RadialAngularIntegrator: public DenIntegrator { private: int prune_grid_; double **Alpha_coeffs_; int gridtype_; int **nr_points_, *xcoarse_l_; int npruned_partitions_; double *grid_accuracy_; int dynamic_grids_; int natomic_rows_; int max_gridtype_; protected: Ref<IntegrationWeight> weight_; Ref<RadialIntegrator> radial_user_; Ref<AngularIntegrator> angular_user_; Ref<AngularIntegrator> ***angular_grid_; Ref<RadialIntegrator> **radial_grid_; public: RadialAngularIntegrator(); RadialAngularIntegrator(const Ref<KeyVal> &); RadialAngularIntegrator(StateIn &); ~RadialAngularIntegrator(); void save_data_state(StateOut &); void integrate(const Ref<DenFunctional> &, const RefSymmSCMatrix& densa =0, const RefSymmSCMatrix& densb =0, double *nuclear_gradient = 0); void print(std::ostream & =ExEnv::out0()) const; AngularIntegrator *get_angular_grid(double radius, double atomic_radius, int charge, int deriv_order); RadialIntegrator *get_radial_grid(int charge, int deriv_order); void init_default_grids(void); int angular_grid_offset(int i); void set_grids(void); int get_atomic_row(int i); void init_parameters(void); void init_parameters(const Ref<KeyVal>& keyval); void init_pruning_coefficients(const Ref<KeyVal>& keyval); void init_pruning_coefficients(void); void init_alpha_coefficients(void); int select_dynamic_grid(void); Ref<IntegrationWeight> weight() { return weight_; } }; } #endif // Local Variables: // mode: c++ // c-file-style: "CLJ" // End: