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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 <stdlib.h>
#include <math.h>
#include <algorithm>
#include "TensorO.h"
#include "Lapack.h"
CheMPS2::TensorO::TensorO( const int boundary_index, const bool moving_right, const SyBookkeeper * book_up, const SyBookkeeper * book_down ) :
TensorOperator( boundary_index,
0, //two_j
0, //n_elec
0, //n_irrep
moving_right,
true, //prime_last (doesn't matter for spin-0 tensors)
false, //jw_phase (no operators)
book_up,
book_down ){ }
CheMPS2::TensorO::~TensorO(){ }
void CheMPS2::TensorO::update_ownmem( TensorT * mps_tensor_up, TensorT * mps_tensor_down, TensorO * previous ){
clear();
if ( moving_right ){
const int dimL = std::max( bk_up->gMaxDimAtBound( index - 1 ), bk_down->gMaxDimAtBound( index - 1 ) );
const int dimR = std::max( bk_up->gMaxDimAtBound( index ), bk_down->gMaxDimAtBound( index ) );
#pragma omp parallel
{
double * workmem = new double[ dimL * dimR ];
#pragma omp for schedule(dynamic)
for ( int ikappa = 0; ikappa < nKappa; ikappa++ ){
update_moving_right( ikappa, previous, mps_tensor_up, mps_tensor_down, workmem );
}
delete [] workmem;
}
} else {
const int dimL = std::max( bk_up->gMaxDimAtBound( index ), bk_down->gMaxDimAtBound( index ) );
const int dimR = std::max( bk_up->gMaxDimAtBound( index + 1 ), bk_down->gMaxDimAtBound( index + 1 ) );
#pragma omp parallel
{
double * workmem = new double[ dimL * dimR ];
#pragma omp for schedule(dynamic)
for ( int ikappa = 0; ikappa < nKappa; ikappa++ ){
update_moving_left( ikappa, previous, mps_tensor_up, mps_tensor_down, workmem );
}
delete [] workmem;
}
}
}
void CheMPS2::TensorO::create( TensorT * mps_tensor_up, TensorT * mps_tensor_down ){
clear();
if ( moving_right ){
#pragma omp parallel for schedule(dynamic)
for ( int ikappa = 0; ikappa < nKappa; ikappa++ ){ create_right( ikappa, mps_tensor_up, mps_tensor_down ); }
} else {
#pragma omp parallel for schedule(dynamic)
for ( int ikappa = 0; ikappa < nKappa; ikappa++ ){ create_left( ikappa, mps_tensor_up, mps_tensor_down ); }
}
}
void CheMPS2::TensorO::create_right( const int ikappa, TensorT * mps_tensor_up, TensorT * mps_tensor_down ){
const int NR = sector_nelec_up[ ikappa ];
const int IR = sector_irrep_up[ ikappa ];
const int TwoSR = sector_spin_up [ ikappa ];
int dimRup = bk_up->gCurrentDim( index, NR, TwoSR, IR );
int dimRdown = bk_down->gCurrentDim( index, NR, TwoSR, IR );
for ( int geval = 0; geval < 4; geval++ ){
int IL, TwoSL, NL;
switch ( geval ){
case 0:
NL = NR;
TwoSL = TwoSR;
IL = IR;
break;
case 1:
NL = NR - 2;
TwoSL = TwoSR;
IL = IR;
break;
case 2:
NL = NR - 1;
TwoSL = TwoSR - 1;
IL = Irreps::directProd( IR, bk_up->gIrrep( index - 1 ) ); // bk_up and bk_down treat the same orbitals and ordering
break;
case 3:
NL = NR - 1;
TwoSL = TwoSR + 1;
IL = Irreps::directProd( IR, bk_up->gIrrep( index - 1 ) ); // bk_up and bk_down treat the same orbitals and ordering
break;
}
int dimLup = bk_up->gCurrentDim( index - 1, NL, TwoSL, IL );
int dimLdown = bk_down->gCurrentDim( index - 1, NL, TwoSL, IL );
if (( dimLup > 0 ) && ( dimLdown > 0 ) && ( dimLup == dimLdown )){
double alpha = 1.0;
double beta = 1.0; //add
char trans = 'T';
char notrans = 'N';
double * Tup = mps_tensor_up->gStorage( NL, TwoSL, IL, NR, TwoSR, IR );
double * Tdown = mps_tensor_down->gStorage( NL, TwoSL, IL, NR, TwoSR, IR );
dgemm_( &trans, ¬rans, &dimRup, &dimRdown, &dimLup, &alpha, Tup, &dimLup, Tdown, &dimLdown, &beta, storage + kappa2index[ ikappa ], &dimRup );
}
}
}
void CheMPS2::TensorO::create_left( const int ikappa, TensorT * mps_tensor_up, TensorT * mps_tensor_down ){
const int NL = sector_nelec_up[ ikappa ];
const int IL = sector_irrep_up[ ikappa ];
const int TwoSL = sector_spin_up [ ikappa ];
int dimLup = bk_up->gCurrentDim( index, NL, TwoSL, IL );
int dimLdown = bk_down->gCurrentDim( index, NL, TwoSL, IL );
for ( int geval = 0; geval < 4; geval++ ){
int IR, TwoSR, NR;
switch ( geval ){
case 0:
NR = NL;
TwoSR = TwoSL;
IR = IL;
break;
case 1:
NR = NL + 2;
TwoSR = TwoSL;
IR = IL;
break;
case 2:
NR = NL + 1;
TwoSR = TwoSL - 1;
IR = Irreps::directProd( IL, bk_up->gIrrep( index ) ); // bk_up and bk_down treat the same orbitals and ordering
break;
case 3:
NR = NL + 1;
TwoSR = TwoSL + 1;
IR = Irreps::directProd( IL, bk_up->gIrrep( index ) ); // bk_up and bk_down treat the same orbitals and ordering
break;
}
int dimRup = bk_up->gCurrentDim( index + 1, NR, TwoSR, IR );
int dimRdown = bk_down->gCurrentDim( index + 1, NR, TwoSR, IR );
if (( dimRup > 0 ) && ( dimRdown > 0 ) && ( dimRup == dimRdown )){
double alpha = (( geval > 1 ) ? (( TwoSR + 1.0 ) / ( TwoSL + 1 )) : 1.0 );
double beta = 1.0; //add
char trans = 'T';
char notrans = 'N';
double * Tup = mps_tensor_up->gStorage( NL, TwoSL, IL, NR, TwoSR, IR );
double * Tdown = mps_tensor_down->gStorage( NL, TwoSL, IL, NR, TwoSR, IR );
dgemm_( ¬rans, &trans, &dimLup, &dimLdown, &dimRup, &alpha, Tup, &dimLup, Tdown, &dimLdown, &beta, storage + kappa2index[ ikappa ], &dimLup );
}
}
}
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