MPQC: src/lib/chemistry/qc/mbptr12/mp2r12_energy

00001 //
00002 // mp2r12_energy_util.h
00003 //
00004 // Copyright (C) 2006 Edward Valeev
00005 //
00006 // Author: Edward Valeev <evaleev@vt.edu>
00007 // Maintainer: EV
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 #ifdef __GNUG__
00029 #pragma interface
00030 #endif
00031 
00032 #ifndef _chemistry_qc_mbptr12_mp2r12energyutil_h
00033 #define _chemistry_qc_mbptr12_mp2r12energyutil_h
00034 
00035 #include <util/ref/ref.h>
00036 #include <math/scmat/matrix.h>
00037 #include <util/class/scexception.h>
00038 #include <chemistry/qc/mbptr12/spin.h>
00039 #include <chemistry/qc/mbptr12/svd.h>
00040 
00041 namespace sc {
00042   
00045   class MP2R12EnergyUtil_base : virtual public RefCount {
00046     protected:
00048       unsigned int nocc_act_;
00050       RefSCDimension oodim_;
00052       RefSCDimension xydim_;
00054       RefSCDimension f12dim_;
00056       RefSCDimension gdim_;
00058       unsigned int nf12_;
00059 
00060     public:
00061     MP2R12EnergyUtil_base();
00062     MP2R12EnergyUtil_base(const RefSCDimension& oodim,
00063                           const RefSCDimension& xydim,
00064                           const RefSCDimension& f12dim,
00065                           const unsigned int nocc_act);
00066     virtual ~MP2R12EnergyUtil_base();
00067     
00069     void check_dims(const RefSCMatrix& A) const;
00071     void check_dims(const RefSymmSCMatrix& A) const;
00072     
00074     virtual void print(const char* label, const RefSCMatrix& A, std::ostream& os = ExEnv::out0()) const = 0;
00076     virtual void print(const char* label, const RefSymmSCMatrix& A, std::ostream& os = ExEnv::out0()) const = 0;
00078     virtual void print(const char* label, const RefDiagSCMatrix& A, std::ostream& os = ExEnv::out0()) const = 0;
00080     virtual void invert(RefSymmSCMatrix& A) const = 0;
00082     virtual RefDiagSCMatrix eigenvalues(const RefSymmSCMatrix& A) const = 0;
00084     virtual void diagonalize(const RefSymmSCMatrix& A, RefDiagSCMatrix& evals, RefSCMatrix& evecs) const = 0;
00086     virtual void transform(const RefSymmSCMatrix& B, const RefDiagSCMatrix& A, const RefSCMatrix& U) const = 0;
00088     virtual void solve_linear_system(const RefSymmSCMatrix& A,
00089                                      RefSCMatrix& X,
00090                                      const RefSCMatrix& B) const = 0;
00091     virtual void solve_linear_system(unsigned int ij,
00092                                      const RefSymmSCMatrix& A,
00093                                      RefSCMatrix& X,
00094                                      const RefSCMatrix& B) const = 0;
00096     virtual void times(const RefSymmSCMatrix& A,
00097                        const RefSCMatrix& x,
00098                        RefSCMatrix& y) const = 0;
00100     virtual void times(unsigned int ij,
00101                        const RefSymmSCMatrix& A,
00102                        const RefSCMatrix& x,
00103                        RefSCMatrix& y) const = 0;
00105     virtual RefSCVector dot_product(const RefSCMatrix& A,
00106                                     const RefSCMatrix& B) const = 0;
00107   };
00108   
00109   class MP2R12EnergyUtil_Diag : virtual public RefCount {
00110     protected:
00112       unsigned int nocc_act_;
00114       RefSCDimension oodim_;
00116       RefSCDimension xydim_;
00118       RefSCDimension f12dim_;
00120       RefSCDimension gdim_;
00122       unsigned int nf12_;
00123 
00124     public:
00125     MP2R12EnergyUtil_Diag();
00126     MP2R12EnergyUtil_Diag(const RefSCDimension& oodim,
00127                           const RefSCDimension& xydim,
00128                           const RefSCDimension& f12dim,
00129                           const unsigned int nocc_act);
00130     virtual ~MP2R12EnergyUtil_Diag();
00131     
00133     void check_dims(const RefSCMatrix& A) const;
00135     void check_dims(const RefSymmSCMatrix& A) const;
00136     
00138     virtual void print(const char* label, const RefSCMatrix& A, std::ostream& os = ExEnv::out0()) const = 0;
00140     virtual void print(const char* label, const RefSymmSCMatrix& A, std::ostream& os = ExEnv::out0()) const = 0;
00142     virtual void print(const char* label, const RefDiagSCMatrix& A, std::ostream& os = ExEnv::out0()) const = 0;
00143     
00145     virtual void get(unsigned int ij, const RefSCMatrix& A, const RefSCVector& Aij) const = 0;
00147     virtual void get(unsigned int ij, const RefSCMatrix& A, const RefSCMatrix& Aij) const =0;
00149     virtual void get(unsigned int ij, const RefSymmSCMatrix& A, const RefSymmSCMatrix& Aij) const = 0;
00151     virtual void get(unsigned int ij, const RefDiagSCMatrix& A, const RefDiagSCMatrix& Aij) const =0;
00152     
00154     virtual void put(unsigned int ij, const RefSCMatrix& A, const RefSCVector& Aij) const =0;
00156     virtual void put(unsigned int ij, const RefSCMatrix& A, const RefSCMatrix& Aij) const =0;
00158     virtual void put(unsigned int ij, const RefSymmSCMatrix& A, const RefSymmSCMatrix& Aij) const = 0;
00160     virtual void put(unsigned int ij, const RefDiagSCMatrix& A, const RefDiagSCMatrix& Aij) const = 0;
00161     
00163     virtual void invert(RefSymmSCMatrix& A) const = 0;
00165     virtual RefDiagSCMatrix eigenvalues(const RefSymmSCMatrix& A) const = 0;
00167     virtual void diagonalize(const RefSymmSCMatrix& A, RefDiagSCMatrix& evals, RefSCMatrix& evecs) const = 0;
00169     virtual void transform(const RefSymmSCMatrix& B, const RefDiagSCMatrix& A, const RefSCMatrix& U) const = 0;
00171     virtual void solve_linear_system(const RefSymmSCMatrix& A,
00172                                      RefSCMatrix& X,
00173                                      const RefSCMatrix& B) const = 0;
00174     virtual void solve_linear_system(unsigned int ij,
00175                                      const RefSymmSCMatrix& A,
00176                                      RefSCMatrix& X,
00177                                      const RefSCMatrix& B) const = 0;
00179     virtual void times(const RefSymmSCMatrix& A,
00180                        const RefSCMatrix& x,
00181                        RefSCMatrix& y) const = 0;
00183     virtual void times(unsigned int ij,
00184                        const RefSymmSCMatrix& A,
00185                        const RefSCMatrix& x,
00186                        RefSCMatrix& y) const = 0;
00188     virtual RefSCVector dot_product(const RefSCMatrix& A,
00189                                     const RefSCMatrix& B) const = 0;
00190   };
00191   
00197   class MP2R12EnergyUtil_Diag_DifferentSpin : public MP2R12EnergyUtil_Diag {
00198     private:
00199       SpinCase2 spincase2_;
00200     public:
00205       MP2R12EnergyUtil_Diag_DifferentSpin(const RefSCDimension& oodim,
00206                                            const RefSCDimension& xydim,
00207                                            const RefSCDimension& f12dim,
00208                                            const unsigned int nocc_act);
00209       ~MP2R12EnergyUtil_Diag_DifferentSpin() {}
00210       
00212       unsigned int nrowblks(const RefSCMatrix& A) const;
00214       unsigned int ncolblks(const RefSCMatrix& A) const;
00216       unsigned int nblks(const RefSymmSCMatrix& A) const;
00217       
00219       void get(unsigned int ij, const RefSCMatrix& A, const RefSCVector& Aij) const;
00221       void get(unsigned int ij, const RefSCMatrix& A, const RefSCMatrix& Aij) const;
00223       void get(unsigned int ij, const RefSymmSCMatrix& A, const RefSymmSCMatrix& Aij) const;
00225       void get(unsigned int ij, const RefDiagSCMatrix& A, const RefDiagSCMatrix& Aij) const;
00226       
00228       void put(unsigned int ij, const RefSCMatrix& A, const RefSCVector& Aij) const;
00230       void put(unsigned int ij, const RefSCMatrix& A, const RefSCMatrix& Aij) const;
00232       void put(unsigned int ij, const RefSymmSCMatrix& A, const RefSymmSCMatrix& Aij) const;
00234       void put(unsigned int ij, const RefDiagSCMatrix& A, const RefDiagSCMatrix& Aij) const;
00235       
00237       void invert(RefSymmSCMatrix& A) const;
00239       RefDiagSCMatrix eigenvalues(const RefSymmSCMatrix& A) const;
00241       void diagonalize(const RefSymmSCMatrix& A, RefDiagSCMatrix& evals, RefSCMatrix& evecs) const;
00243       void transform(const RefSymmSCMatrix& B, const RefDiagSCMatrix& A, const RefSCMatrix& U) const;
00245       void solve_linear_system(const RefSymmSCMatrix& A,
00246                                RefSCMatrix& X,
00247                                const RefSCMatrix& B) const;
00248       void solve_linear_system(unsigned int ij,
00249                                const RefSymmSCMatrix& A,
00250                                RefSCMatrix& X,
00251                                const RefSCMatrix& B) const;
00253       void times(const RefSymmSCMatrix& A,
00254                  const RefSCMatrix& x,
00255                  RefSCMatrix& y) const;
00257       void times(unsigned int ij,
00258                  const RefSymmSCMatrix& A,
00259                  const RefSCMatrix& x,
00260                  RefSCMatrix& y) const;
00262       RefSCVector dot_product(const RefSCMatrix& A,
00263                               const RefSCMatrix& B) const;
00264       
00266       void print(const char* label, const RefSCMatrix& A, std::ostream& os = ExEnv::out0()) const;
00268       void print(const char* label, const RefSymmSCMatrix& A, std::ostream& os = ExEnv::out0()) const;
00270       void print(const char* label, const RefDiagSCMatrix& A, std::ostream& os = ExEnv::out0()) const;
00271   };
00272   
00273   class MP2R12EnergyUtil_Diag_SameSpin : public MP2R12EnergyUtil_Diag {
00274     private:
00275       SpinCase2 spincase2_;
00276     public:
00281       MP2R12EnergyUtil_Diag_SameSpin(const RefSCDimension& oodim,
00282                                       const RefSCDimension& xydim,
00283                                       const RefSCDimension& f12dim,
00284                                       const unsigned int nocc_act);
00285       ~MP2R12EnergyUtil_Diag_SameSpin() {}
00286       
00288       unsigned int nrowblks(const RefSCMatrix& A) const;
00290       unsigned int ncolblks(const RefSCMatrix& A) const;
00292       unsigned int nblks(const RefSymmSCMatrix& A) const;
00293       
00295       void get(unsigned int ij, const RefSCMatrix& A, const RefSCVector& Aij) const;
00297       void get(unsigned int ij, const RefSCMatrix& A, const RefSCMatrix& Aij) const;
00299       void get(unsigned int ij, const RefSymmSCMatrix& A, const RefSymmSCMatrix& Aij) const;
00301       void get(unsigned int ij, const RefDiagSCMatrix& A, const RefDiagSCMatrix& Aij) const;
00302       
00304       void put(unsigned int ij, const RefSCMatrix& A, const RefSCVector& Aij) const;
00306       void put(unsigned int ij, const RefSCMatrix& A, const RefSCMatrix& Aij) const;
00308       void put(unsigned int ij, const RefSymmSCMatrix& A, const RefSymmSCMatrix& Aij) const;
00310       void put(unsigned int ij, const RefDiagSCMatrix& A, const RefDiagSCMatrix& Aij) const;
00311       
00313       void invert(RefSymmSCMatrix& A) const;
00315       RefDiagSCMatrix eigenvalues(const RefSymmSCMatrix& A) const;
00317       void diagonalize(const RefSymmSCMatrix& A, RefDiagSCMatrix& evals, RefSCMatrix& evecs) const;
00319       void transform(const RefSymmSCMatrix& B, const RefDiagSCMatrix& A, const RefSCMatrix& U) const;
00321       void solve_linear_system(const RefSymmSCMatrix& A,
00322                                RefSCMatrix& X,
00323                                const RefSCMatrix& B) const;
00324       void solve_linear_system(unsigned int ij,
00325                                const RefSymmSCMatrix& A,
00326                                RefSCMatrix& X,
00327                                const RefSCMatrix& B) const;
00329       void times(const RefSymmSCMatrix& A,
00330                  const RefSCMatrix& x,
00331                  RefSCMatrix& y) const;
00332       void times(unsigned int ij,
00333                  const RefSymmSCMatrix& A,
00334                  const RefSCMatrix& x,
00335                  RefSCMatrix& y) const;
00337       RefSCVector dot_product(const RefSCMatrix& A,
00338                               const RefSCMatrix& B) const;
00339       
00341       void print(const char* label, const RefSCMatrix& A, std::ostream& os = ExEnv::out0()) const;
00343       void print(const char* label, const RefSymmSCMatrix& A, std::ostream& os = ExEnv::out0()) const;
00345       void print(const char* label, const RefDiagSCMatrix& A, std::ostream& os = ExEnv::out0()) const;
00346   };
00347   
00348     class MP2R12EnergyUtil_Nondiag : public MP2R12EnergyUtil_base {
00349     public:
00353     MP2R12EnergyUtil_Nondiag(const RefSCDimension& oodim,
00354                              const RefSCDimension& xydim,
00355                              const RefSCDimension& f12dim,
00356                              const unsigned int nocc_act);
00357     ~MP2R12EnergyUtil_Nondiag() {}
00358     
00360     void print(const char* label, const RefSCMatrix& A, std::ostream& os = ExEnv::out0()) const;
00362     void print(const char* label, const RefSymmSCMatrix& A, std::ostream& os = ExEnv::out0()) const;
00364     void print(const char* label, const RefDiagSCMatrix& A, std::ostream& os = ExEnv::out0()) const;
00366     void invert(RefSymmSCMatrix& A) const;
00368     RefDiagSCMatrix eigenvalues(const RefSymmSCMatrix& A) const;
00370     void diagonalize(const RefSymmSCMatrix& A, RefDiagSCMatrix& evals, RefSCMatrix& evecs) const;
00372     void transform(const RefSymmSCMatrix& B, const RefDiagSCMatrix& A, const RefSCMatrix& U) const;
00374     void solve_linear_system(const RefSymmSCMatrix& A,
00375                              RefSCMatrix& X,
00376                              const RefSCMatrix& B) const;
00377     void solve_linear_system(unsigned int ij,
00378                              const RefSymmSCMatrix& A,
00379                              RefSCMatrix& X,
00380                              const RefSCMatrix& B) const;
00382     void times(const RefSymmSCMatrix& A,
00383                const RefSCMatrix& x,
00384                RefSCMatrix& y) const;
00385     void times(unsigned int ij,
00386                const RefSymmSCMatrix& A,
00387                const RefSCMatrix& x,
00388                RefSCMatrix& y) const;
00390     RefSCVector dot_product(const RefSCMatrix& A,
00391                             const RefSCMatrix& B) const;
00392 
00394     unsigned int nrowblks(const RefSCMatrix& A) const;
00396     unsigned int ncolblks(const RefSCMatrix& A) const;
00398     unsigned int nblks(const RefSymmSCMatrix& A) const;
00399     
00400   };
00401 
00402   Ref<MP2R12EnergyUtil_Diag> generate_MP2R12EnergyUtil_Diag(SpinCase2 spincase2,
00403                                                             const RefSCDimension& oodim,
00404                                                             const RefSCDimension& xydim,
00405                                                             const RefSCDimension& f12dim,
00406                                                             const unsigned int nocc_act);
00407   
00408 }
00409 
00410 #endif // include guard
src/lib/chemistry/qc/mbptr12/mp2r12_energy_util.h
