source: ThirdParty/mpqc_open/src/lib/chemistry/qc/basis/obint.cc

//
// obint.cc
//
// 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.
//

#ifdef __GNUC__
#pragma implementation
#endif

#include <stdexcept>

#include <util/misc/formio.h>

#include <math/scmat/block.h>
#include <math/scmat/blkiter.h>
#include <math/scmat/offset.h>

#include <chemistry/qc/basis/obint.h>
#include <chemistry/qc/basis/basis.h>

using namespace sc;

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

EfieldDotVectorData::~EfieldDotVectorData()
{
}

void
EfieldDotVectorData::set_position(double*p)
{
  position[0] = p[0];
  position[1] = p[1];
  position[2] = p[2];
}

void
EfieldDotVectorData::set_vector(double*v)
{
  vector[0] = v[0];
  vector[1] = v[1];
  vector[2] = v[2];
}

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

DipoleData::~DipoleData()
{
}

void
DipoleData::set_origin(double*o)
{
  origin[0] = o[0];
  origin[1] = o[1];
  origin[2] = o[2];
}

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

PointChargeData::PointChargeData(int ncharges,
                                 const double *const*positions,
                                 const double *charges,
                                 int copy_data)
{
  ncharges_ = ncharges;
  if (copy_data) {
    alloced_positions_ = new double*[ncharges];
    alloced_charges_ = new double[ncharges];
    memcpy(alloced_charges_, charges, sizeof(double)*ncharges);
    double *tmp = new double[ncharges*3];
    for (int i=0; i<ncharges; i++) {
      alloced_positions_[i] = tmp;
      for (int j=0; j<3; j++) {
        *tmp++ = positions[i][j];
      }
    }
    positions_ = alloced_positions_;
    charges_ = alloced_charges_;
  }
  else {
    charges_ = charges;
    alloced_charges_ = 0;
    alloced_positions_ = 0;
    charges_ = charges;
    positions_ = positions;
  }
}

PointChargeData::~PointChargeData()
{
  if (alloced_positions_) {
    delete[] alloced_positions_[0];
    delete[] alloced_positions_;
  }
  delete[] alloced_charges_;
}

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

OneBodyInt::OneBodyInt(Integral* integral,
                       const Ref<GaussianBasisSet>&bs1,
                       const Ref<GaussianBasisSet>&bs2) :
  integral_(integral),
  bs1_(bs1), bs2_(bs2)
{
  buffer_ = 0;
}

OneBodyInt::~OneBodyInt()
{
}

int
OneBodyInt::nbasis() const
{
  return bs1_->nbasis();
}

int
OneBodyInt::nbasis1() const
{
  return bs1_->nbasis();
}

int
OneBodyInt::nbasis2() const
{
  return bs2_->nbasis();
}

int
OneBodyInt::nshell() const
{
  return bs1_->nshell();
}

int
OneBodyInt::nshell1() const
{
  return bs1_->nshell();
}

int
OneBodyInt::nshell2() const
{
  return bs2_->nshell();
}

Ref<GaussianBasisSet>
OneBodyInt::basis()
{
  return bs1_;
}

Ref<GaussianBasisSet>
OneBodyInt::basis1()
{
  return bs1_;
}

Ref<GaussianBasisSet>
OneBodyInt::basis2()
{
  return bs2_;
}

const double *
OneBodyInt::buffer() const
{
  return buffer_;
}

void
OneBodyInt::reinitialize()
{
}

bool
OneBodyInt::cloneable()
{
  return false;
}

Ref<OneBodyInt>
OneBodyInt::clone()
{
  throw std::runtime_error("OneBodyInt::clone() not implemented");
}

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

OneBodyOneCenterInt::OneBodyOneCenterInt(Integral* integral,
                                         const Ref<GaussianBasisSet>&bs1) :
  integral_(integral),
  bs1_(bs1)
{
  buffer_ = 0;
}

OneBodyOneCenterInt::~OneBodyOneCenterInt()
{
}

int
OneBodyOneCenterInt::nbasis() const
{
  return bs1_->nbasis();
}

int
OneBodyOneCenterInt::nbasis1() const
{
  return bs1_->nbasis();
}

int
OneBodyOneCenterInt::nshell() const
{
  return bs1_->nshell();
}

int
OneBodyOneCenterInt::nshell1() const
{
  return bs1_->nshell();
}

Ref<GaussianBasisSet>
OneBodyOneCenterInt::basis()
{
  return bs1_;
}

Ref<GaussianBasisSet>
OneBodyOneCenterInt::basis1()
{
  return bs1_;
}

const double *
OneBodyOneCenterInt::buffer() const
{
  return buffer_;
}

void
OneBodyOneCenterInt::reinitialize()
{
}

bool
OneBodyOneCenterInt::cloneable()
{
  return false;
}

Ref<OneBodyOneCenterInt>
OneBodyOneCenterInt::clone()
{
  throw std::runtime_error("OneBodyOneCenterInt::clone() not implemented");
}

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

OneBodyOneCenterWrapper::OneBodyOneCenterWrapper(const Ref<OneBodyInt>& ob,
                                                 int jsh):
  OneBodyOneCenterInt(ob->integral(),ob->basis1()),
  ob_(ob),
  jsh_(jsh)
{
  buffer_ = const_cast<double*>(ob_->buffer());
}

void
OneBodyOneCenterWrapper::compute_shell(int ish)
{
  ob_->compute_shell(ish,jsh_);
}


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

ShellPairIter::ShellPairIter()
{
}

ShellPairIter::~ShellPairIter()
{
}

void
ShellPairIter::init(const double * b, int ishell, int jshell,
                    int fi, int fj, int ni, int nj,
                    int red, double scl)
{
  e12 = ((ishell==jshell) && red);
  
  ioffset=fi;
  joffset=fj;

  iend=ni;
  jend=nj;

  buf=b;
  scale_=scl;
}

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

OneBodyIntIter::OneBodyIntIter()
{
}

OneBodyIntIter::OneBodyIntIter(const Ref<OneBodyInt>& o) :
  obi(o)
{
}

OneBodyIntIter::~OneBodyIntIter()
{
}

void
OneBodyIntIter::start(int ist, int jst, int ien, int jen)
{
  istart=ist;
  jstart=jst;
  iend=ien;
  jend=jen;
  
  icur=istart;
  jcur=jstart;

  if (!iend) {
    iend=obi->nshell1();
    jend=obi->nshell2();
  }

  ij = (icur*(icur+1)>>1) + jcur;
}

static inline int
min(int i, int j)
{
  return (i<j) ? i : j;
}

void
OneBodyIntIter::next()
{
  int jlast = (redund) ? min(icur,jend-1) : jend-1;
  
  if (jcur < jlast) {
    jcur++;
    ij++;
    return;
  }

  jcur=jstart;
  icur++;

  ij = (icur*(icur+1)>>1) + jcur;
}

double
OneBodyIntIter::scale() const
{
  return 1.0;
}

ShellPairIter&
OneBodyIntIter::current_pair()
{
  obi->compute_shell(icur,jcur);
  spi.init(obi->buffer(), icur, jcur,
           obi->basis1()->shell_to_function(icur),
           obi->basis2()->shell_to_function(jcur),
           obi->basis1()->operator()(icur).nfunction(),
           obi->basis2()->operator()(jcur).nfunction(),
           redund, scale()
           );

  return spi;
}

bool
OneBodyIntIter::cloneable()
{
  return obi->cloneable();
}

Ref<OneBodyIntIter>
OneBodyIntIter::clone()
{
  return new OneBodyIntIter(obi->clone());
}

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

OneBodyIntOp::OneBodyIntOp(const Ref<OneBodyInt>& it)
{
  iter = new OneBodyIntIter(it);
}

OneBodyIntOp::OneBodyIntOp(const Ref<OneBodyIntIter>& it) :
  iter(it)
{
}

OneBodyIntOp::~OneBodyIntOp()
{
}

bool
OneBodyIntOp::cloneable()
{
  return iter->cloneable();
}

Ref<SCElementOp>
OneBodyIntOp::clone()
{
  return new OneBodyIntOp(iter->clone());
}

void
OneBodyIntOp::process(SCMatrixBlockIter& b)
{
  ExEnv::err0() << indent
       << "OneBodyIntOp::process: cannot handle generic case\n";
  abort();
}

void
OneBodyIntOp::process_spec_rect(SCMatrixRectBlock* b)
{
  Ref<GaussianBasisSet> bs1 = iter->one_body_int()->basis1();
  Ref<GaussianBasisSet> bs2 = iter->one_body_int()->basis2();
  
  // convert basis function indices into shell indices
  int ishstart = bs1->function_to_shell(b->istart);
  int jshstart = bs2->function_to_shell(b->jstart);

  int b1end = b->iend;
  int ishend = (b1end?bs1->function_to_shell(b1end-1) + 1 : 0);

  int b2end = b->jend;
  int jshend = (b2end?bs2->function_to_shell(b2end-1) + 1 : 0);

  int njdata = b->jend - b->jstart;

  iter->set_redundant(0);

  for (iter->start(ishstart,jshstart,ishend,jshend);
       iter->ready(); iter->next()) {
    ShellPairIter& spi = iter->current_pair();

    for (spi.start(); spi.ready(); spi.next()) {
      int ifn = spi.i();
      int jfn = spi.j();
      
      if (ifn < b->istart || ifn >= b->iend ||
          jfn < b->jstart || jfn >= b->jend)
        continue;
      
      int data_index = (ifn - b->istart)*njdata + jfn - b->jstart;
      b->data[data_index] += spi.val();
    }
  }
}

void
OneBodyIntOp::process_spec_ltri(SCMatrixLTriBlock* b)
{
  Ref<GaussianBasisSet> bs1 = iter->one_body_int()->basis1();

  // convert basis function indices into shell indices
  int fnstart = b->start;
  int fnend = b->end;
  int shstart = bs1->function_to_shell(fnstart);
  int shend = (fnend?bs1->function_to_shell(fnend - 1) + 1 : 0);

  iter->set_redundant(1);

  // loop over all needed shells
  for (iter->start(shstart,shstart,shend,shend); iter->ready(); iter->next()) {
    ShellPairIter& spi = iter->current_pair();

    // compute a set of shell integrals
    for (spi.start(); spi.ready(); spi.next()) {
      int ifn = spi.i();
      int jfn = spi.j();
      
      if (ifn < fnstart || ifn >= fnend)
        continue;
      
      int ioff = ifn-fnstart;
      int joff = jfn-fnstart;
      
      int data_index = i_offset(ioff)+joff;
      
      b->data[data_index] += spi.val();
    }
  }
}

void
OneBodyIntOp::process_spec_rectsub(SCMatrixRectSubBlock* b)
{
  Ref<GaussianBasisSet> bs1 = iter->one_body_int()->basis1();
  Ref<GaussianBasisSet> bs2 = iter->one_body_int()->basis2();
  
  // convert basis function indices into shell indices
  int istart = b->istart;
  int jstart = b->jstart;
  int iend = b->iend;
  int jend = b->jend;

  int ishstart = bs1->function_to_shell(istart);
  int jshstart = bs2->function_to_shell(jstart);

  int ishend = (iend ? bs1->function_to_shell(iend-1) + 1 : 0);
  int jshend = (jend ? bs2->function_to_shell(jend-1) + 1 : 0);

  int njdata = b->istride;

  iter->set_redundant(0);

  for (iter->start(ishstart,jshstart,ishend,jshend);
       iter->ready(); iter->next()) {
    ShellPairIter& spi = iter->current_pair();

    for (spi.start(); spi.ready(); spi.next()) {
      int ifn = spi.i();
      int jfn = spi.j();
      
      if (ifn < istart || ifn >= iend || jfn < jstart || jfn >= jend)
        continue;
      
      int data_index = ifn*njdata + jfn;
      b->data[data_index] += spi.val();
    }
  }
}

void
OneBodyIntOp::process_spec_ltrisub(SCMatrixLTriSubBlock* b)
{
  Ref<GaussianBasisSet> bs1 = iter->one_body_int()->basis1();

  // convert basis function indices into shell indices
  int istart = b->istart;
  int iend = b->iend;

  int jstart = b->jstart;
  int jend = b->jend;

  int ishstart = bs1->function_to_shell(istart);
  int jshstart = bs1->function_to_shell(jstart);

  int ishend = (iend ? bs1->function_to_shell(iend-1) + 1 : 0);
  int jshend = (jend ? bs1->function_to_shell(jend-1) + 1 : 0);

  iter->set_redundant(1);

  // loop over all needed shells
  for (iter->start(ishstart,jshstart,ishend,jshend);
       iter->ready(); iter->next()) {
    ShellPairIter& spi = iter->current_pair();

    // compute a set of shell integrals
    for (spi.start(); spi.ready(); spi.next()) {
      int ifn = spi.i();
      int jfn = spi.j();
      
      if (ifn < istart || ifn >= iend || jfn < jstart || jfn >= jend)
        continue;
      
      int data_index = i_offset(ifn)+jfn;
      b->data[data_index] += spi.val();
    }
  }
}

int
OneBodyIntOp::has_side_effects()
{
  return 1;
}

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

OneBody3IntOp::OneBody3IntOp(const Ref<OneBodyInt>& it)
{
  iter = new OneBodyIntIter(it);
}

OneBody3IntOp::OneBody3IntOp(const Ref<OneBodyIntIter>& it) :
  iter(it)
{
}

OneBody3IntOp::~OneBody3IntOp()
{
}

void
OneBody3IntOp::process(SCMatrixBlockIter&,
                       SCMatrixBlockIter&,
                       SCMatrixBlockIter&)
{
  ExEnv::err0() << indent
       << "OneBody3IntOp::process(SCMatrixBlockIter&): "
       << "cannot handle generic case\n";
  abort();
}

void
OneBody3IntOp::process_spec_rect(SCMatrixRectBlock* a,
                                 SCMatrixRectBlock* b,
                                 SCMatrixRectBlock* c)
{
  Ref<GaussianBasisSet> bs1 = iter->one_body_int()->basis1();
  Ref<GaussianBasisSet> bs2 = iter->one_body_int()->basis2();

  // convert basis function indices into shell indices
  int ishstart = bs1->function_to_shell(b->istart);
  int jshstart = bs2->function_to_shell(b->jstart);

  int ishend = bs1->function_to_shell(b->iend);
  int jshend = bs2->function_to_shell(b->jend);

  iter->set_redundant(0);

  for (iter->start(ishstart,jshstart,ishend,jshend);
       iter->ready(); iter->next()) {
    // compute a set of shell integrals
    ShellPairIter& spi = iter->current_pair();

    for (spi.start(); spi.ready(); spi.next()) {
      int ifn = spi.i();
      int jfn = spi.j();
        
      if (ifn < b->istart || ifn >= b->iend ||
          jfn < b->jstart || jfn >= b->jend)
        continue;
      
#if 0
      for (int i=0; i<nish; i++,ifn++) {
          if (ifn < b->istart || ifn >= b->iend) {
              tmp += njsh * 3;
            }
          else {
              int jfn = jfnsave;
              int data_index = (ifn - b->istart)*njdata + jfn - b->jstart;
              for (int j=0; j<njsh; j++,jfn++) {
                  if (jfn >= b->jstart && jfn < b->jend) {
                      a->data[data_index] += tmp[0] * scale;
                      b->data[data_index] += tmp[1] * scale;
                      c->data[data_index] += tmp[2] * scale;
                      data_index++;
                    }
                  tmp += 3;
                }
            }
        }
#endif
    }
  }
}

void
OneBody3IntOp::process_spec_ltri(SCMatrixLTriBlock* a,
                                 SCMatrixLTriBlock* b,
                                 SCMatrixLTriBlock* c)
{
#if 0
  Ref<GaussianBasisSet> bs1 = iter->one_body_int()->basis1();

  // convert basis function indices into shell indices
  int fnstart = b->start;
  int fnend = b->end;
  int shstart = bs1->function_to_shell(fnstart);
  int shend = (fnend?bs1->function_to_shell(fnend - 1) + 1 : 0);

  // loop over all needed shells
  iter->reset(shstart, shend, 0, 0);
  for (iter->start_ltri(); iter->ready_ltri(); iter->next_ltri()) {
      int ish=iter->ishell();
      int jsh=iter->jshell();

      int nish = bs1->operator[](ish).nfunction();
      int njsh = bs1->operator[](jsh).nfunction();

      double scale = iter->scale();
    
      // compute a set of shell integrals
      compute_shell(ish,jsh,buffer_);

      // take the integrals from buffer and put them into the LTri block
      double*tmp = buffer_;
      int ifn = bs1->shell_to_function(ish);
      int jfnsave = bs1->shell_to_function(jsh);
      for (int i=0; i<nish; i++,ifn++) {
          // skip over basis functions that are not needed
          if (ifn < fnstart || ifn >= fnend) {
              tmp += njsh * 3;
            }
          else {
              int jfn = jfnsave;
              int irelfn = ifn - fnstart;
              int data_index = ((irelfn+1)*irelfn>>1) + jfn - fnstart;
              for (int j=0; j<njsh; j++,jfn++) {
                  // skip over basis functions that are not needed
                  if (jfn <= ifn && jfn >= fnstart) {
                      a->data[data_index] += tmp[0] * scale;
                      b->data[data_index] += tmp[1] * scale;
                      c->data[data_index] += tmp[2] * scale;
                      data_index++;
                    }
                  tmp += 3;
                }
            }
        }
    }
#endif
}

int
OneBody3IntOp::has_side_effects()
{
  return 1;
}

int
OneBody3IntOp::has_side_effects_in_arg1()
{
  return 1;
}

int
OneBody3IntOp::has_side_effects_in_arg2()
{
  return 1;
}

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

OneBodyDerivInt::OneBodyDerivInt(Integral *integral,
                                 const Ref<GaussianBasisSet>&b) :
  integral_(integral),
  bs1(b), bs2(b)
{
  // allocate a buffer
  int biggest_shell = b->max_nfunction_in_shell();
  biggest_shell *= biggest_shell * 3;

  if (biggest_shell) {
    buffer_ = new double[biggest_shell];
  } else {
    buffer_ = 0;
  }
}

OneBodyDerivInt::OneBodyDerivInt(Integral *integral,
                                 const Ref<GaussianBasisSet>&b1,
                                 const Ref<GaussianBasisSet>&b2) :
  integral_(integral),
  bs1(b1), bs2(b2)
{
  buffer_ = 0;
}

OneBodyDerivInt::~OneBodyDerivInt()
{
}

int
OneBodyDerivInt::nbasis() const
{
  return bs1->nbasis();
}

int
OneBodyDerivInt::nbasis1() const
{
  return bs1->nbasis();
}

int
OneBodyDerivInt::nbasis2() const
{
  return bs2->nbasis();
}

int
OneBodyDerivInt::nshell() const
{
  return bs1->nshell();
}

int
OneBodyDerivInt::nshell1() const
{
  return bs1->nshell();
}

int
OneBodyDerivInt::nshell2() const
{
  return bs2->nshell();
}

Ref<GaussianBasisSet>
OneBodyDerivInt::basis()
{
  return bs1;
}

Ref<GaussianBasisSet>
OneBodyDerivInt::basis1()
{
  return bs1;
}

Ref<GaussianBasisSet>
OneBodyDerivInt::basis2()
{
  return bs2;
}

const double *
OneBodyDerivInt::buffer() const
{
  return buffer_;
}

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

OneBodyOneCenterDerivInt::OneBodyOneCenterDerivInt(Integral *integral,
                                 const Ref<GaussianBasisSet>&b) :
  integral_(integral),
  bs1(b)
{
  // allocate a buffer
  int biggest_shell = b->max_nfunction_in_shell();
  biggest_shell *= biggest_shell * 3;

  if (biggest_shell) {
    buffer_ = new double[biggest_shell];
  } else {
    buffer_ = 0;
  }
}

OneBodyOneCenterDerivInt::~OneBodyOneCenterDerivInt()
{
}

int
OneBodyOneCenterDerivInt::nbasis() const
{
  return bs1->nbasis();
}

int
OneBodyOneCenterDerivInt::nbasis1() const
{
  return bs1->nbasis();
}

int
OneBodyOneCenterDerivInt::nshell() const
{
  return bs1->nshell();
}

int
OneBodyOneCenterDerivInt::nshell1() const
{
  return bs1->nshell();
}

Ref<GaussianBasisSet>
OneBodyOneCenterDerivInt::basis()
{
  return bs1;
}

Ref<GaussianBasisSet>
OneBodyOneCenterDerivInt::basis1()
{
  return bs1;
}

const double *
OneBodyOneCenterDerivInt::buffer() const
{
  return buffer_;
}

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

// Local Variables:
// mode: c++
// c-file-style: "ETS"
// End: