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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 <assert.h>
#include "TensorL.h"
#include "Lapack.h"
#include "Special.h"
CheMPS2::TensorL::TensorL( const int boundary_index, const int Idiff, const bool moving_right, const SyBookkeeper * book_up, const SyBookkeeper * book_down ) :
TensorOperator( boundary_index,
1, //two_j
1, //n_elec
Idiff,
moving_right,
true, //prime_last
true, //jw_phase (one 2nd quantized operator)
book_up,
book_down ){ }
CheMPS2::TensorL::~TensorL(){ }
void CheMPS2::TensorL::create( TensorT * mps_tensor ){
clear();
assert( bk_up == bk_down );
if ( moving_right ){
for ( int ikappa = 0; ikappa < nKappa; ikappa++ ){ create_right( ikappa, mps_tensor, mps_tensor, NULL, NULL ); }
} else {
for ( int ikappa = 0; ikappa < nKappa; ikappa++ ){ create_left( ikappa, mps_tensor, mps_tensor, NULL, NULL ); }
}
}
void CheMPS2::TensorL::create( TensorT * mps_tensor_up, TensorT * mps_tensor_down, TensorO * previous, double * workmem ){
clear();
if ( moving_right ){
for ( int ikappa = 0; ikappa < nKappa; ikappa++ ){ create_right( ikappa, mps_tensor_up, mps_tensor_down, previous, workmem ); }
} else {
for ( int ikappa = 0; ikappa < nKappa; ikappa++ ){ create_left( ikappa, mps_tensor_up, mps_tensor_down, previous, workmem ); }
}
}
void CheMPS2::TensorL::create_right( const int ikappa, TensorT * mps_tensor_up, TensorT * mps_tensor_down, TensorO * previous, double * workmem ){
const int NRup = sector_nelec_up[ ikappa ];
const int NRdown = NRup + 1;
const int IRup = sector_irrep_up[ ikappa ];
const int IRdown = Irreps::directProd( IRup, n_irrep );
const int TwoSRup = sector_spin_up[ ikappa ];
const int TwoSRdown = sector_spin_down[ ikappa ];
int dimRup = bk_up ->gCurrentDim( index, NRup, TwoSRup, IRup );
int dimRdown = bk_down->gCurrentDim( index, NRdown, TwoSRdown, IRdown );
for ( int geval = 0; geval < 2; geval++ ){
int NL, TwoSL, IL;
switch ( geval ){
case 0:
NL = NRup;
TwoSL = TwoSRup;
IL = IRup;
break;
case 1:
NL = NRup - 1;
TwoSL = TwoSRdown;
IL = IRdown;
break;
}
int dimLup = bk_up ->gCurrentDim( index - 1, NL, TwoSL, IL );
int dimLdown = bk_down->gCurrentDim( index - 1, NL, TwoSL, IL );
if ( previous == NULL ){
assert( dimLup == dimLdown );
if ( dimLup > 0 ){
double * Tup = mps_tensor_up ->gStorage( NL, TwoSL, IL, NRup, TwoSRup, IRup );
double * Tdown = mps_tensor_down->gStorage( NL, TwoSL, IL, NRdown, TwoSRdown, IRdown );
char trans = 'T';
char notrans = 'N';
double alpha = 1.0;
if ( geval == 1 ){
alpha = Special::phase( TwoSRdown - TwoSRup + 1 ) * sqrt( ( TwoSRup + 1.0 ) / ( TwoSRdown + 1 ) );
}
double add = 1.0;
dgemm_( &trans, ¬rans, &dimRup, &dimRdown, &dimLup, &alpha, Tup, &dimLup, Tdown, &dimLup, &add, storage + kappa2index[ ikappa ], &dimRup );
}
} else {
if (( dimLup > 0 ) && ( dimLdown > 0 )){
double * Tup = mps_tensor_up ->gStorage( NL, TwoSL, IL, NRup, TwoSRup, IRup );
double * Tdown = mps_tensor_down->gStorage( NL, TwoSL, IL, NRdown, TwoSRdown, IRdown );
double * Opart = previous->gStorage( NL, TwoSL, IL, NL, TwoSL, IL );
char trans = 'T';
char notrans = 'N';
double alpha = 1.0;
if ( geval == 1 ){
alpha = Special::phase( TwoSRdown - TwoSRup + 1 ) * sqrt( ( TwoSRup + 1.0 ) / ( TwoSRdown + 1 ) );
}
double set = 0.0;
dgemm_( &trans, ¬rans, &dimRup, &dimLdown, &dimLup, &alpha, Tup, &dimLup, Opart, &dimLup, &set, workmem, &dimRup );
double one = 1.0;
dgemm_( ¬rans, ¬rans, &dimRup, &dimRdown, &dimLdown, &one, workmem, &dimRup, Tdown, &dimLdown, &one, storage + kappa2index[ ikappa ], &dimRup );
}
}
}
}
void CheMPS2::TensorL::create_left( const int ikappa, TensorT * mps_tensor_up, TensorT * mps_tensor_down, TensorO * previous, double * workmem ){
const int NLup = sector_nelec_up[ ikappa ];
const int NLdown = NLup + 1;
const int ILup = sector_irrep_up[ ikappa ];
const int ILdown = Irreps::directProd( ILup, n_irrep );
const int TwoSLup = sector_spin_up[ ikappa ];
const int TwoSLdown = sector_spin_down[ ikappa ];
int dimLup = bk_up ->gCurrentDim( index, NLup, TwoSLup, ILup );
int dimLdown = bk_down->gCurrentDim( index, NLdown, TwoSLdown, ILdown );
for ( int geval = 0; geval < 2; geval++ ){
int NR, TwoSR, IR;
switch ( geval ){
case 0:
NR = NLdown;
TwoSR = TwoSLdown;
IR = ILdown;
break;
case 1:
NR = NLup + 2;
TwoSR = TwoSLup;
IR = ILup;
break;
}
int dimRup = bk_up ->gCurrentDim( index + 1, NR, TwoSR, IR );
int dimRdown = bk_down->gCurrentDim( index + 1, NR, TwoSR, IR );
if ( previous == NULL ){
assert( dimRup == dimRdown );
if ( dimRup > 0 ){
double * Tup = mps_tensor_up ->gStorage( NLup, TwoSLup, ILup, NR, TwoSR, IR );
double * Tdown = mps_tensor_down->gStorage( NLdown, TwoSLdown, ILdown, NR, TwoSR, IR );
char trans = 'T';
char notrans = 'N';
double alpha = 1.0;
if ( geval == 1 ){
alpha = Special::phase( TwoSLup - TwoSLdown + 1 ) * sqrt( ( TwoSLup + 1.0 ) / ( TwoSLdown + 1 ) );
}
double add = 1.0;
dgemm_( ¬rans, &trans, &dimLup, &dimLdown, &dimRup, &alpha, Tup, &dimLup, Tdown, &dimLdown, &add, storage + kappa2index[ ikappa ], &dimLup );
}
} else {
if (( dimRup > 0 ) && ( dimRdown > 0 )){
double * Tup = mps_tensor_up ->gStorage( NLup, TwoSLup, ILup, NR, TwoSR, IR );
double * Tdown = mps_tensor_down->gStorage( NLdown, TwoSLdown, ILdown, NR, TwoSR, IR );
double * Opart = previous->gStorage( NR, TwoSR, IR, NR, TwoSR, IR );
char trans = 'T';
char notrans = 'N';
double alpha = 1.0;
if ( geval == 1 ){
alpha = Special::phase( TwoSLup - TwoSLdown + 1 ) * sqrt( ( TwoSLup + 1.0 ) / ( TwoSLdown + 1 ) );
}
double set = 0.0;
dgemm_( ¬rans, ¬rans, &dimLup, &dimRdown, &dimRup, &alpha, Tup, &dimLup, Opart, &dimRup, &set, workmem, &dimLup );
double one = 1.0;
dgemm_( ¬rans, &trans, &dimLup, &dimLdown, &dimRdown, &one, workmem, &dimLup, Tdown, &dimLdown, &one, storage + kappa2index[ ikappa ], &dimLup );
}
}
}
}
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