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/*
CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry
Copyright (C) 2013-2018 Sebastian Wouters
This program is free software; you can redistribute it and/or modify
it under the terms of the GNU General Public License as published by
the Free Software Foundation; either version 2 of the License, or
(at your option) any later version.
This program 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 General Public License for more details.
You should have received a copy of the GNU General Public License along
with this program; if not, write to the Free Software Foundation, Inc.,
51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
*/
#include <math.h>
#include <stdlib.h>
#include <iostream>
#include <algorithm>
#include <assert.h>
#include "Heff.h"
#include "Davidson.h"
#include "Lapack.h"
#include "MPIchemps2.h"
CheMPS2::Heff::Heff(const SyBookkeeper * denBKIn, const Problem * ProbIn, const double dvdson_rtol_in){
denBK = denBKIn;
Prob = ProbIn;
dvdson_rtol = dvdson_rtol_in;
}
CheMPS2::Heff::~Heff(){
}
void CheMPS2::Heff::makeHeff(double * memS, double * memHeff, const Sobject * denS, TensorL *** Ltensors, TensorOperator **** Atensors, TensorOperator **** Btensors, TensorOperator **** Ctensors, TensorOperator **** Dtensors, TensorS0 **** S0tensors, TensorS1 **** S1tensors, TensorF0 **** F0tensors, TensorF1 **** F1tensors, TensorQ *** Qtensors, TensorX ** Xtensors, int nLower, double ** VeffTilde) const{
const int indexS = denS->gIndex();
const bool atLeft = (indexS==0)?true:false;
const bool atRight = (indexS==Prob->gL()-2)?true:false;
const int DIM = std::max(denBK->gMaxDimAtBound(indexS), denBK->gMaxDimAtBound(indexS+2));
#ifdef CHEMPS2_MPI_COMPILATION
const int MPIRANK = MPIchemps2::mpi_rank();
#endif
//PARALLEL
#pragma omp parallel
{
double * temp = new double[DIM*DIM];
double * temp2 = new double[DIM*DIM];
#pragma omp for schedule(dynamic)
for (int ikappaBIS=0; ikappaBIS<denS->gNKappa(); ikappaBIS++){
const int ikappa = denS->gReorder(ikappaBIS);
for (int cnt=denS->gKappa2index(ikappa); cnt<denS->gKappa2index(ikappa+1); cnt++){ memHeff[cnt] = 0.0; }
#ifdef CHEMPS2_MPI_COMPILATION
if ( MPIchemps2::owner_1cd2d3eh() == MPIRANK )
#endif
{
addDiagram1C(ikappa, memS,memHeff,denS,Prob->gMxElement(indexS,indexS,indexS,indexS));
addDiagram1D(ikappa, memS,memHeff,denS,Prob->gMxElement(indexS+1,indexS+1,indexS+1,indexS+1));
addDiagram2dall(ikappa, memS, memHeff, denS);
addDiagram3Eand3H(ikappa, memS, memHeff, denS);
}
addDiagramExcitations(ikappa, memS, memHeff, denS, nLower, VeffTilde); //The MPI check occurs in this function
if (!atLeft){
/*********************
* Diagrams group 1 *
*********************/
#ifdef CHEMPS2_MPI_COMPILATION
if ( MPIchemps2::owner_x() == MPIRANK )
#endif
{ addDiagram1A(ikappa, memS, memHeff, denS, Xtensors[indexS-1]); }
/*********************
* Diagrams group 2 *
*********************/
#ifdef CHEMPS2_MPI_COMPILATION
if ( MPIchemps2::owner_absigma( indexS, indexS ) == MPIRANK )
#endif
{ addDiagram2b1and2b2(ikappa, memS, memHeff, denS, Atensors[indexS-1][0][0]); }
#ifdef CHEMPS2_MPI_COMPILATION
if ( MPIchemps2::owner_absigma( indexS+1, indexS+1 ) == MPIRANK )
#endif
{ addDiagram2c1and2c2(ikappa, memS, memHeff, denS, Atensors[indexS-1][0][1]); }
#ifdef CHEMPS2_MPI_COMPILATION
if ( MPIchemps2::owner_cdf( Prob->gL(), indexS, indexS ) == MPIRANK )
#endif
{ addDiagram2b3spin0(ikappa, memS, memHeff, denS, Ctensors[indexS-1][0][0]);
addDiagram2b3spin1(ikappa, memS, memHeff, denS, Dtensors[indexS-1][0][0]); }
#ifdef CHEMPS2_MPI_COMPILATION
if ( MPIchemps2::owner_cdf( Prob->gL(), indexS+1, indexS+1 ) == MPIRANK )
#endif
{ addDiagram2c3spin0(ikappa, memS, memHeff, denS, Ctensors[indexS-1][0][1]);
addDiagram2c3spin1(ikappa, memS, memHeff, denS, Dtensors[indexS-1][0][1]); }
/*********************
* Diagrams group 3 *
*********************/
#ifdef CHEMPS2_MPI_COMPILATION
if ( MPIchemps2::owner_q( Prob->gL(), indexS ) == MPIRANK )
#endif
{ addDiagram3Aand3D(ikappa, memS, memHeff, denS, Qtensors[indexS-1][0], Ltensors[indexS-1], temp); }
#ifdef CHEMPS2_MPI_COMPILATION
if ( MPIchemps2::owner_q( Prob->gL(), indexS+1 ) == MPIRANK )
#endif
{ addDiagram3Band3I(ikappa, memS, memHeff, denS, Qtensors[indexS-1][1], Ltensors[indexS-1], temp); }
/*********************
* Diagrams group 4 *
*********************/
#ifdef CHEMPS2_MPI_COMPILATION
if ( MPIchemps2::owner_absigma( indexS, indexS+1 ) == MPIRANK )
#endif
{ addDiagram4A1and4A2spin0(ikappa, memS, memHeff, denS, Atensors[indexS-1][1][0]);
addDiagram4A1and4A2spin1(ikappa, memS, memHeff, denS, Btensors[indexS-1][1][0]); }
#ifdef CHEMPS2_MPI_COMPILATION
if ( MPIchemps2::owner_cdf( Prob->gL(), indexS, indexS+1 ) == MPIRANK )
#endif
{ addDiagram4A3and4A4spin0(ikappa, memS, memHeff, denS, Ctensors[indexS-1][1][0]);
addDiagram4A3and4A4spin1(ikappa, memS, memHeff, denS, Dtensors[indexS-1][1][0]); }
addDiagram4D(ikappa, memS, memHeff, denS, Ltensors[indexS-1], temp); //The MPI check occurs in this function
addDiagram4I(ikappa, memS, memHeff, denS, Ltensors[indexS-1], temp); //The MPI check occurs in this function
}
if (!atRight){
/*********************
* Diagrams group 1 *
*********************/
#ifdef CHEMPS2_MPI_COMPILATION
if ( MPIchemps2::owner_x() == MPIRANK )
#endif
{ addDiagram1B(ikappa, memS, memHeff, denS, Xtensors[indexS+1]); }
/*********************
* Diagrams group 2 *
*********************/
#ifdef CHEMPS2_MPI_COMPILATION
if ( MPIchemps2::owner_absigma( indexS, indexS ) == MPIRANK )
#endif
{ addDiagram2e1and2e2(ikappa, memS, memHeff, denS, Atensors[indexS+1][0][1]); }
#ifdef CHEMPS2_MPI_COMPILATION
if ( MPIchemps2::owner_absigma( indexS+1, indexS+1 ) == MPIRANK )
#endif
{ addDiagram2f1and2f2(ikappa, memS, memHeff, denS, Atensors[indexS+1][0][0]); }
#ifdef CHEMPS2_MPI_COMPILATION
if ( MPIchemps2::owner_cdf( Prob->gL(), indexS, indexS ) == MPIRANK )
#endif
{ addDiagram2e3spin0(ikappa, memS, memHeff, denS, Ctensors[indexS+1][0][1]);
addDiagram2e3spin1(ikappa, memS, memHeff, denS, Dtensors[indexS+1][0][1]); }
#ifdef CHEMPS2_MPI_COMPILATION
if ( MPIchemps2::owner_cdf( Prob->gL(), indexS+1, indexS+1 ) == MPIRANK )
#endif
{ addDiagram2f3spin0(ikappa, memS, memHeff, denS, Ctensors[indexS+1][0][0]);
addDiagram2f3spin1(ikappa, memS, memHeff, denS, Dtensors[indexS+1][0][0]); }
/*********************
* Diagrams group 3 *
*********************/
#ifdef CHEMPS2_MPI_COMPILATION
if ( MPIchemps2::owner_q( Prob->gL(), indexS ) == MPIRANK )
#endif
{ addDiagram3Kand3F(ikappa, memS, memHeff, denS, Qtensors[indexS+1][1], Ltensors[indexS+1], temp); }
#ifdef CHEMPS2_MPI_COMPILATION
if ( MPIchemps2::owner_q( Prob->gL(), indexS+1 ) == MPIRANK )
#endif
{ addDiagram3Land3G(ikappa, memS, memHeff, denS, Qtensors[indexS+1][0], Ltensors[indexS+1], temp); }
/*********************
* Diagrams group 4 *
*********************/
#ifdef CHEMPS2_MPI_COMPILATION
if ( MPIchemps2::owner_absigma( indexS, indexS+1 ) == MPIRANK )
#endif
{ addDiagram4J1and4J2spin0(ikappa, memS, memHeff, denS, Atensors[indexS+1][1][0]);
addDiagram4J1and4J2spin1(ikappa, memS, memHeff, denS, Btensors[indexS+1][1][0]); }
#ifdef CHEMPS2_MPI_COMPILATION
if ( MPIchemps2::owner_cdf( Prob->gL(), indexS, indexS+1 ) == MPIRANK )
#endif
{ addDiagram4J3and4J4spin0(ikappa, memS, memHeff, denS, Ctensors[indexS+1][1][0]);
addDiagram4J3and4J4spin1(ikappa, memS, memHeff, denS, Dtensors[indexS+1][1][0]); }
addDiagram4F(ikappa, memS, memHeff, denS, Ltensors[indexS+1], temp); //The MPI check occurs in this function
addDiagram4G(ikappa, memS, memHeff, denS, Ltensors[indexS+1], temp); //The MPI check occurs in this function
}
if ((!atLeft) && (!atRight)){
addDiagram2a1spin0(ikappa, memS, memHeff, denS, Atensors, S0tensors, temp); //The MPI check occurs in this function
addDiagram2a2spin0(ikappa, memS, memHeff, denS, Atensors, S0tensors, temp); //The MPI check occurs in this function
addDiagram2a1spin1(ikappa, memS, memHeff, denS, Btensors, S1tensors, temp); //The MPI check occurs in this function
addDiagram2a2spin1(ikappa, memS, memHeff, denS, Btensors, S1tensors, temp); //The MPI check occurs in this function
addDiagram2a3spin0(ikappa, memS, memHeff, denS, Ctensors, F0tensors, temp); //The MPI check occurs in this function
addDiagram2a3spin1(ikappa, memS, memHeff, denS, Dtensors, F1tensors, temp); //The MPI check occurs in this function
addDiagram3C(ikappa, memS, memHeff, denS, Qtensors[indexS-1], Ltensors[indexS+1], temp); //The MPI check occurs in this function
addDiagram3J(ikappa, memS, memHeff, denS, Qtensors[indexS+1], Ltensors[indexS-1], temp); //The MPI check occurs in this function
addDiagram4B1and4B2spin0(ikappa, memS, memHeff, denS, Atensors[indexS-1], Ltensors[indexS+1], temp); //The MPI check occurs in this function
addDiagram4B1and4B2spin1(ikappa, memS, memHeff, denS, Btensors[indexS-1], Ltensors[indexS+1], temp); //The MPI check occurs in this function
addDiagram4B3and4B4spin0(ikappa, memS, memHeff, denS, Ctensors[indexS-1], Ltensors[indexS+1], temp); //The MPI check occurs in this function
addDiagram4B3and4B4spin1(ikappa, memS, memHeff, denS, Dtensors[indexS-1], Ltensors[indexS+1], temp); //The MPI check occurs in this function
addDiagram4C1and4C2spin0(ikappa, memS, memHeff, denS, Atensors[indexS-1], Ltensors[indexS+1], temp); //The MPI check occurs in this function
addDiagram4C1and4C2spin1(ikappa, memS, memHeff, denS, Btensors[indexS-1], Ltensors[indexS+1], temp); //The MPI check occurs in this function
addDiagram4C3and4C4spin0(ikappa, memS, memHeff, denS, Ctensors[indexS-1], Ltensors[indexS+1], temp); //The MPI check occurs in this function
addDiagram4C3and4C4spin1(ikappa, memS, memHeff, denS, Dtensors[indexS-1], Ltensors[indexS+1], temp); //The MPI check occurs in this function
addDiagram4E(ikappa, memS, memHeff, denS, Ltensors[indexS-1], Ltensors[indexS+1], temp, temp2); //The MPI check occurs in this function
addDiagram4H(ikappa, memS, memHeff, denS, Ltensors[indexS-1], Ltensors[indexS+1], temp, temp2); //The MPI check occurs in this function
addDiagram4K1and4K2spin0(ikappa, memS, memHeff, denS, Ltensors[indexS-1], Atensors[indexS+1], temp); //The MPI check occurs in this function
addDiagram4L1and4L2spin0(ikappa, memS, memHeff, denS, Ltensors[indexS-1], Atensors[indexS+1], temp); //The MPI check occurs in this function
addDiagram4K1and4K2spin1(ikappa, memS, memHeff, denS, Ltensors[indexS-1], Btensors[indexS+1], temp); //The MPI check occurs in this function
addDiagram4L1and4L2spin1(ikappa, memS, memHeff, denS, Ltensors[indexS-1], Btensors[indexS+1], temp); //The MPI check occurs in this function
addDiagram4K3and4K4spin0(ikappa, memS, memHeff, denS, Ltensors[indexS-1], Ctensors[indexS+1], temp); //The MPI check occurs in this function
addDiagram4L3and4L4spin0(ikappa, memS, memHeff, denS, Ltensors[indexS-1], Ctensors[indexS+1], temp); //The MPI check occurs in this function
addDiagram4K3and4K4spin1(ikappa, memS, memHeff, denS, Ltensors[indexS-1], Dtensors[indexS+1], temp); //The MPI check occurs in this function
addDiagram4L3and4L4spin1(ikappa, memS, memHeff, denS, Ltensors[indexS-1], Dtensors[indexS+1], temp); //The MPI check occurs in this function
addDiagram5A(ikappa, memS, memHeff, denS, Ltensors[indexS-1], Ltensors[indexS+1], temp, temp2); //The MPI check occurs in this function
addDiagram5B(ikappa, memS, memHeff, denS, Ltensors[indexS-1], Ltensors[indexS+1], temp, temp2); //The MPI check occurs in this function
addDiagram5C(ikappa, memS, memHeff, denS, Ltensors[indexS-1], Ltensors[indexS+1], temp, temp2); //The MPI check occurs in this function
addDiagram5D(ikappa, memS, memHeff, denS, Ltensors[indexS-1], Ltensors[indexS+1], temp, temp2); //The MPI check occurs in this function
addDiagram5E(ikappa, memS, memHeff, denS, Ltensors[indexS-1], Ltensors[indexS+1], temp, temp2); //The MPI check occurs in this function
addDiagram5F(ikappa, memS, memHeff, denS, Ltensors[indexS-1], Ltensors[indexS+1], temp, temp2); //The MPI check occurs in this function
}
}
delete [] temp;
delete [] temp2;
}
}
void CheMPS2::Heff::fillHeffDiag(double * memHeffDiag, const Sobject * denS, TensorOperator **** Ctensors, TensorOperator **** Dtensors, TensorF0 **** F0tensors, TensorF1 **** F1tensors, TensorX ** Xtensors, int nLower, double ** VeffTilde) const{
const int indexS = denS->gIndex();
const bool atLeft = (indexS==0)?true:false;
const bool atRight = (indexS==Prob->gL()-2)?true:false;
#ifdef CHEMPS2_MPI_COMPILATION
const int MPIRANK = MPIchemps2::mpi_rank();
#endif
//PARALLEL
#pragma omp parallel for schedule(dynamic)
for (int ikappaBIS=0; ikappaBIS<denS->gNKappa(); ikappaBIS++){
const int ikappa = denS->gReorder(ikappaBIS);
for (int cnt=denS->gKappa2index(ikappa); cnt<denS->gKappa2index(ikappa+1); cnt++){ memHeffDiag[cnt] = 0.0; }
#ifdef CHEMPS2_MPI_COMPILATION
if ( MPIchemps2::owner_1cd2d3eh() == MPIRANK )
#endif
{ addDiagonal1C(ikappa, memHeffDiag,denS,Prob->gMxElement(indexS,indexS,indexS,indexS));
addDiagonal1D(ikappa, memHeffDiag,denS,Prob->gMxElement(indexS+1,indexS+1,indexS+1,indexS+1));
addDiagonal2d3all(ikappa, memHeffDiag, denS); }
if (nLower>0){ addDiagonalExcitations(ikappa, memHeffDiag, denS, nLower, VeffTilde); } //The MPI check occurs in this function
if (!atLeft){
#ifdef CHEMPS2_MPI_COMPILATION
if ( MPIchemps2::owner_x() == MPIRANK )
#endif
{ addDiagonal1A(ikappa, memHeffDiag, denS, Xtensors[indexS-1]); }
#ifdef CHEMPS2_MPI_COMPILATION
if ( MPIchemps2::owner_cdf( Prob->gL(), indexS, indexS ) == MPIRANK )
#endif
{ addDiagonal2b3spin0(ikappa, memHeffDiag, denS, Ctensors[indexS-1][0][0]);
addDiagonal2b3spin1(ikappa, memHeffDiag, denS, Dtensors[indexS-1][0][0]); }
#ifdef CHEMPS2_MPI_COMPILATION
if ( MPIchemps2::owner_cdf( Prob->gL(), indexS+1, indexS+1 ) == MPIRANK )
#endif
{ addDiagonal2c3spin0(ikappa, memHeffDiag, denS, Ctensors[indexS-1][0][1]);
addDiagonal2c3spin1(ikappa, memHeffDiag, denS, Dtensors[indexS-1][0][1]); }
}
if (!atRight){
#ifdef CHEMPS2_MPI_COMPILATION
if ( MPIchemps2::owner_x() == MPIRANK )
#endif
{ addDiagonal1B(ikappa, memHeffDiag, denS, Xtensors[indexS+1]); }
#ifdef CHEMPS2_MPI_COMPILATION
if ( MPIchemps2::owner_cdf( Prob->gL(), indexS, indexS ) == MPIRANK )
#endif
{ addDiagonal2e3spin0(ikappa, memHeffDiag, denS, Ctensors[indexS+1][0][1]);
addDiagonal2e3spin1(ikappa, memHeffDiag, denS, Dtensors[indexS+1][0][1]); }
#ifdef CHEMPS2_MPI_COMPILATION
if ( MPIchemps2::owner_cdf( Prob->gL(), indexS+1, indexS+1 ) == MPIRANK )
#endif
{ addDiagonal2f3spin0(ikappa, memHeffDiag, denS, Ctensors[indexS+1][0][0]);
addDiagonal2f3spin1(ikappa, memHeffDiag, denS, Dtensors[indexS+1][0][0]); }
}
if ((!atLeft) && (!atRight)){
addDiagonal2a3spin0(ikappa, memHeffDiag, denS, Ctensors, F0tensors); //The MPI check occurs in this function
addDiagonal2a3spin1(ikappa, memHeffDiag, denS, Dtensors, F1tensors); //The MPI check occurs in this function
}
}
}
double CheMPS2::Heff::SolveDAVIDSON(Sobject * denS, TensorL *** Ltensors, TensorOperator **** Atensors, TensorOperator **** Btensors, TensorOperator **** Ctensors, TensorOperator **** Dtensors, TensorS0 **** S0tensors, TensorS1 **** S1tensors, TensorF0 **** F0tensors, TensorF1 **** F1tensors, TensorQ *** Qtensors, TensorX ** Xtensors, int nLower, double ** VeffTilde) const{
#ifdef CHEMPS2_MPI_COMPILATION
if ( MPIchemps2::mpi_rank() == MPI_CHEMPS2_MASTER ){
return SolveDAVIDSON_main(denS, Ltensors, Atensors, Btensors, Ctensors, Dtensors, S0tensors, S1tensors, F0tensors, F1tensors, Qtensors, Xtensors, nLower, VeffTilde);
} else {
return SolveDAVIDSON_help(denS, Ltensors, Atensors, Btensors, Ctensors, Dtensors, S0tensors, S1tensors, F0tensors, F1tensors, Qtensors, Xtensors, nLower, VeffTilde);
}
#else
return SolveDAVIDSON_main(denS, Ltensors, Atensors, Btensors, Ctensors, Dtensors, S0tensors, S1tensors, F0tensors, F1tensors, Qtensors, Xtensors, nLower, VeffTilde);
#endif
}
double CheMPS2::Heff::SolveDAVIDSON_main(Sobject * denS, TensorL *** Ltensors, TensorOperator **** Atensors, TensorOperator **** Btensors, TensorOperator **** Ctensors, TensorOperator **** Dtensors, TensorS0 **** S0tensors, TensorS1 **** S1tensors, TensorF0 **** F0tensors, TensorF1 **** F1tensors, TensorQ *** Qtensors, TensorX ** Xtensors, int nLower, double ** VeffTilde) const{
int inc1 = 1;
int veclength = denS->gKappa2index( denS->gNKappa() );
Davidson deBoskabouter( veclength, CheMPS2::DAVIDSON_NUM_VEC,
CheMPS2::DAVIDSON_NUM_VEC_KEEP,
// CheMPS2::DAVIDSON_DMRG_RTOL,
dvdson_rtol,
CheMPS2::DAVIDSON_PRECOND_CUTOFF, CheMPS2::HEFF_debugPrint );
double ** whichpointers = new double*[2];
char instruction = deBoskabouter.FetchInstruction( whichpointers );
assert( instruction == 'A' );
denS->prog2symm(); // Convert mem of Sobject to symmetric conventions
dcopy_(&veclength, denS->gStorage(), &inc1, whichpointers[0], &inc1); // Starting vector for Davidson is the current state of the Sobject in symmetric conventions
#ifdef CHEMPS2_MPI_COMPILATION
double * workspace = new double[ veclength ];
fillHeffDiag(workspace, denS, Ctensors, Dtensors, F0tensors, F1tensors, Xtensors, nLower, VeffTilde);
MPIchemps2::reduce_array_double( workspace, whichpointers[1], veclength, MPI_CHEMPS2_MASTER );
#else
fillHeffDiag(whichpointers[1], denS, Ctensors, Dtensors, F0tensors, F1tensors, Xtensors, nLower, VeffTilde);
#endif
instruction = deBoskabouter.FetchInstruction( whichpointers );
while ( instruction == 'B' ){
#ifdef CHEMPS2_MPI_COMPILATION
{
int mpi_instruction = 2;
MPIchemps2::broadcast_array_int( &mpi_instruction, 1, MPI_CHEMPS2_MASTER );
MPIchemps2::broadcast_array_double( whichpointers[0], veclength, MPI_CHEMPS2_MASTER );
makeHeff(whichpointers[0], workspace, denS, Ltensors, Atensors, Btensors, Ctensors, Dtensors, S0tensors, S1tensors, F0tensors, F1tensors, Qtensors, Xtensors, nLower, VeffTilde);
MPIchemps2::reduce_array_double( workspace, whichpointers[1], veclength, MPI_CHEMPS2_MASTER );
}
#else
makeHeff(whichpointers[0], whichpointers[1], denS, Ltensors, Atensors, Btensors, Ctensors, Dtensors, S0tensors, S1tensors, F0tensors, F1tensors, Qtensors, Xtensors, nLower, VeffTilde);
#endif
instruction = deBoskabouter.FetchInstruction( whichpointers );
}
assert( instruction == 'C' );
dcopy_( &veclength, whichpointers[0], &inc1, denS->gStorage(), &inc1 ); // Copy the solution in symmetric conventions back
denS->symm2prog(); // Convert mem of Sobject to program conventions
double eigenvalue = whichpointers[1][0];
if (CheMPS2::HEFF_debugPrint){ std::cout << " Stats: nIt(DAVIDSON) = " << deBoskabouter.GetNumMultiplications() << std::endl; }
delete [] whichpointers;
#ifdef CHEMPS2_MPI_COMPILATION
delete [] workspace;
int mpi_instruction = 3;
MPIchemps2::broadcast_array_int( &mpi_instruction, 1, MPI_CHEMPS2_MASTER );
MPIchemps2::broadcast_array_double( &eigenvalue, 1, MPI_CHEMPS2_MASTER );
#endif
return eigenvalue;
}
#ifdef CHEMPS2_MPI_COMPILATION
double CheMPS2::Heff::SolveDAVIDSON_help(Sobject * denS, TensorL *** Ltensors, TensorOperator **** Atensors, TensorOperator **** Btensors, TensorOperator **** Ctensors, TensorOperator **** Dtensors, TensorS0 **** S0tensors, TensorS1 **** S1tensors, TensorF0 **** F0tensors, TensorF1 **** F1tensors, TensorQ *** Qtensors, TensorX ** Xtensors, int nLower, double ** VeffTilde) const{
int veclength = denS->gKappa2index( denS->gNKappa() );
double * vecin = new double[ veclength ];
double * vecout = new double[ veclength ];
int mpi_instruction = -1;
fillHeffDiag( vecout, denS, Ctensors, Dtensors, F0tensors, F1tensors, Xtensors, nLower, VeffTilde );
MPIchemps2::reduce_array_double( vecout, vecin, veclength, MPI_CHEMPS2_MASTER );
MPIchemps2::broadcast_array_int( &mpi_instruction, 1, MPI_CHEMPS2_MASTER );
while ( mpi_instruction == 2 ){ // Mat Vec
MPIchemps2::broadcast_array_double( vecin, veclength, MPI_CHEMPS2_MASTER );
makeHeff(vecin, vecout, denS, Ltensors, Atensors, Btensors, Ctensors, Dtensors, S0tensors, S1tensors, F0tensors, F1tensors, Qtensors, Xtensors, nLower, VeffTilde);
MPIchemps2::reduce_array_double( vecout, vecin, veclength, MPI_CHEMPS2_MASTER );
MPIchemps2::broadcast_array_int( &mpi_instruction, 1, MPI_CHEMPS2_MASTER );
}
assert( mpi_instruction == 3 ); // Receive energy
double eigenvalue = 0.0;
MPIchemps2::broadcast_array_double( &eigenvalue, 1, MPI_CHEMPS2_MASTER );
delete [] vecin;
delete [] vecout;
return eigenvalue; // The eigenvalue is correct on each process, denS not
}
#endif
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