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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 "Heff.h"
#include "Lapack.h"
#include "MPIchemps2.h"
void CheMPS2::Heff::addDiagram1A(const int ikappa, double * memS, double * memHeff, const Sobject * denS, TensorX * Xleft) const{
int dimL = denBK->gCurrentDim(denS->gIndex(), denS->gNL(ikappa), denS->gTwoSL(ikappa), denS->gIL(ikappa));
int dimR = denBK->gCurrentDim(denS->gIndex()+2, denS->gNR(ikappa), denS->gTwoSR(ikappa), denS->gIR(ikappa));
double * BlockX = Xleft->gStorage( denS->gNL(ikappa), denS->gTwoSL(ikappa), denS->gIL(ikappa), denS->gNL(ikappa), denS->gTwoSL(ikappa), denS->gIL(ikappa) );
double one = 1.0;
char notr = 'N';
dgemm_(¬r,¬r,&dimL,&dimR,&dimL,&one,BlockX,&dimL,memS+denS->gKappa2index(ikappa),&dimL,&one,memHeff+denS->gKappa2index(ikappa),&dimL);
}
void CheMPS2::Heff::addDiagram1B(const int ikappa, double * memS, double * memHeff, const Sobject * denS, TensorX * Xright) const{
int dimL = denBK->gCurrentDim(denS->gIndex(), denS->gNL(ikappa), denS->gTwoSL(ikappa), denS->gIL(ikappa));
int dimR = denBK->gCurrentDim(denS->gIndex()+2, denS->gNR(ikappa), denS->gTwoSR(ikappa), denS->gIR(ikappa));
double * BlockX = Xright->gStorage( denS->gNR(ikappa), denS->gTwoSR(ikappa), denS->gIR(ikappa), denS->gNR(ikappa), denS->gTwoSR(ikappa), denS->gIR(ikappa) );
double one = 1.0;
char notr = 'N';
char trans = 'T';
dgemm_(¬r,&trans,&dimL,&dimR,&dimR,&one,memS+denS->gKappa2index(ikappa),&dimL,BlockX,&dimR,&one,memHeff+denS->gKappa2index(ikappa),&dimL);
}
void CheMPS2::Heff::addDiagram1C(const int ikappa, double * memS, double * memHeff, const Sobject * denS, double Helem_links) const{
if (denS->gN1(ikappa)==2){
int inc = 1;
int ptr = denS->gKappa2index(ikappa);
int dim = denS->gKappa2index(ikappa+1) - ptr;
daxpy_(&dim,&Helem_links,memS+ptr,&inc,memHeff+ptr,&inc);
}
}
void CheMPS2::Heff::addDiagram1D(const int ikappa, double * memS, double * memHeff, const Sobject * denS, double Helem_rechts) const{
if (denS->gN2(ikappa)==2){
int inc = 1;
int ptr = denS->gKappa2index(ikappa);
int dim = denS->gKappa2index(ikappa+1) - ptr;
daxpy_(&dim,&Helem_rechts,memS+ptr,&inc,memHeff+ptr,&inc);
}
}
void CheMPS2::Heff::addDiagramExcitations(const int ikappa, double * memS, double * memHeff, const Sobject * denS, int nLower, double ** VeffTilde) const{
int dimTotal = denS->gKappa2index(denS->gNKappa());
int ptr = denS->gKappa2index(ikappa);
int dimBlock = denS->gKappa2index(ikappa+1) - ptr;
int inc = 1;
#ifdef CHEMPS2_MPI_COMPILATION
const int MPIRANK = MPIchemps2::mpi_rank();
#endif
for (int state=0; state<nLower; state++){
#ifdef CHEMPS2_MPI_COMPILATION
if ( MPIchemps2::owner_specific_excitation( Prob->gL(), state ) == MPIRANK )
#endif
{
double alpha = ddot_(&dimTotal, memS, &inc, VeffTilde[state], &inc);
daxpy_(&dimBlock,&alpha,VeffTilde[state]+ptr,&inc,memHeff+ptr,&inc);
}
}
}
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