source: ThirdParty/mpqc_open/src/lib/chemistry/qc/mbptr12/svd.cc@ 482400e

//
// svd.cc
//
// Copyright (C) 2005 Edward Valeev
//
// Author: Edward Valeev <edward.valeev@chemistry.gatech.edu>
// Maintainer: EV
//
// 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.
//

#ifdef __GNUG__
#pragma implementation
#endif

#include <cmath>
#include <stdexcept>
#include <util/misc/formio.h>
#include <chemistry/qc/mbptr12/lapack.h>
#include <chemistry/qc/mbptr12/svd.h>

using namespace std;
using namespace sc;

namespace sc {

  namespace exp {

    /** Uses LAPACK's DGESVD to perform SVD of A:
        A = U * Sigma * V
    */
    void lapack_svd(const RefSCMatrix& A,
                    RefSCMatrix& U,
                    RefDiagSCMatrix& Sigma,
                    RefSCMatrix& V)
    {
      /*
        In terms of C matrixes, Fortran77 call is to compute SVD of A^t

          A^t = V^t * Sigma^t * U^t

        DGESVD uses notation A = U * Sigma * Vt, hence the C-F77 correspondence is as follows:

        C     F77
       ---    ---
        A      A^t
        V      U
        Sigma  Sigma
        U      Vt

      */
      int m = A.nrow();
      int n = A.ncol();
      int nsigma = m<n ? m : n;
      int lwork = m<n ? 5*n : 5*m;
      char jobvt = U ? 'A' : 'N';
      char jobu = V ? 'A' : 'N';

      double* a_data = new double[m*n];
      A.convert(a_data);

      double* u_data = 0;
      if (U) {
        u_data = new double[m*m];
      }
      double* v_data = 0;
      if (V) {
        v_data = new double[n*n];
      }
      double* s_data = new double[nsigma];
      double *work = new double[lwork];
      int info = 0;

      F77_DGESVD(&jobu, &jobvt, &n, &m,
                 a_data, &n, s_data,
                 v_data, &n,
                 u_data, &m,
                 work, &lwork, &info);

      if (info !=0) {
        delete[] work;
        delete[] a_data;
        delete[] s_data;
        if (u_data) delete[] u_data;
        if (v_data) delete[] v_data;
        throw std::runtime_error("lapack_svd -- call to LAPACK routine failed");
      }

      Sigma.assign(s_data);
      if (U) {
        U.assign(u_data);
      }
      if (V) {
        V.assign(v_data);
      }
      
      delete[] work;
      delete[] a_data;
      delete[] s_data;
      if (u_data) delete[] u_data;
      if (v_data) delete[] v_data;
    }


    /** Uses LAPACK's DSPSVX to solve symmetric non-definite linear system AX = B, where B is a RefSCVector
    */
    void lapack_linsolv_symmnondef(const RefSymmSCMatrix& A,
                                   RefSCVector& X,
                                   const RefSCVector& B)
    {
      int n = A.n();
      if (n != B.n())
        throw std::runtime_error("lapack_linsolv_symmnondef() -- dimensions of A and B do not match");
      if (n != X.n())
        throw std::runtime_error("lapack_linsolv_symmnondef() -- dimensions of A and X do not match");

      // convert A to packed upper triangular form
      int ntri = n*(n+1)/2;
      double* AP = new double[ntri];
      A.convert(AP);
      double* AFP = new double[ntri];
      int* ipiv = new int[n];
      double* BB = new double[n];
      B.convert(BB);
      double* XX = new double[n];

      char fact = 'N';
      char uplo = 'U';
      int nrhs = 1;
      double rcond = 0.0;
      double* ferr = new double[1];
      double* berr = new double[1];
      double* work = new double[3*n];
      int* iwork = new int[n];
      int info = 0;
      
      F77_DSPSVX(&fact, &uplo, &n, &nrhs, AP, AFP, ipiv, BB, &n, XX, &n, &rcond, ferr, berr, work, iwork, &info);

      if (info) {
        
        delete[] ferr;
        delete[] berr;
        delete[] work;
        delete[] iwork;

        delete[] AP;
        delete[] AFP;
        delete[] BB;
        delete[] XX;

        if (info > 0 && info <= n)
          throw std::runtime_error("lapack_linsolv_symmnondef() -- matrix A has factors which are exactly zero");
        if (info == n + 1)
          throw std::runtime_error("lapack_linsolv_symmnondef() -- matrix A is singular");
        if (info < 0)
          throw std::runtime_error("lapack_linsolv_symmnondef() -- one of the arguments to F77_DSPSVX is invalid");
      }
      else {
        X.assign(XX);

        delete[] ferr;
        delete[] berr;
        delete[] work;
        delete[] iwork;

        delete[] AP;
        delete[] AFP;
        delete[] BB;
        delete[] XX;
      }
    }

    /** Uses LAPACK's DSPSVX to solve symmetric non-definite linear system AX = B, where B is a RefSCMatrix.
        Dimensions of X and B must match.
    */
    void lapack_linsolv_symmnondef(const RefSymmSCMatrix& A,
                                   RefSCMatrix& X,
                                   const RefSCMatrix& B)
    {
      int n = A.n();
      int nrhs = B.ncol();
      if (n != B.nrow())
        throw std::runtime_error("lapack_linsolv_symmnondef() -- dimensions of A and B do not match");
      if (n != X.nrow())
        throw std::runtime_error("lapack_linsolv_symmnondef() -- dimensions of A and X do not match");
      if (X.ncol() != nrhs)
        throw std::runtime_error("lapack_linsolv_symmnondef() -- dimensions of B and X do not match");

      // convert A to packed upper triangular form
      int ntri = n*(n+1)/2;
      double* AP = new double[ntri];
      A.convert(AP);
      double* AFP = new double[ntri];
      int* ipiv = new int[n];
      double* BB = new double[nrhs*n];
      B.t().convert(BB);
      double* XX = new double[nrhs*n];

      char fact = 'N';
      char uplo = 'U';
      double rcond = 0.0;
      double* ferr = new double[nrhs];
      double* berr = new double[nrhs];
      double* work = new double[3*n];
      int* iwork = new int[n];
      int info = 0;
      
      F77_DSPSVX(&fact, &uplo, &n, &nrhs, AP, AFP, ipiv, BB, &n, XX, &n, &rcond, ferr, berr, work, iwork, &info);

      if (info) {
        
        delete[] ferr;
        delete[] berr;
        delete[] work;
        delete[] iwork;

        delete[] AP;
        delete[] AFP;
        delete[] BB;
        delete[] XX;

        if (info > 0 && info <= n)
          throw std::runtime_error("lapack_linsolv_symmnondef() -- matrix A has factors which are exactly zero");
        if (info == n + 1)
          throw std::runtime_error("lapack_linsolv_symmnondef() -- matrix A is singular");
        if (info < 0)
          throw std::runtime_error("lapack_linsolv_symmnondef() -- one of the arguments to F77_DSPSVX is invalid");
      }
      else {
        RefSCMatrix Xt = X.t();
        Xt.assign(XX);
        X = Xt.t();
        Xt = 0;

        delete[] ferr;
        delete[] berr;
        delete[] work;
        delete[] iwork;

        delete[] AP;
        delete[] AFP;
        delete[] BB;
        delete[] XX;
      }
    }

  };
  
};

/////////////////////////////////////////////////////////////////////////////

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