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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 "TensorS1.h"
#include "Lapack.h"
#include "Wigner.h"
CheMPS2::TensorS1::TensorS1(const int boundary_index, const int Idiff, const bool moving_right, const SyBookkeeper * denBK) :
TensorOperator(boundary_index,
2, // two_j
2, // n_elec
Idiff,
moving_right,
true, // prime_last
false, // jw_phase (two 2nd quantized operators)
denBK,
denBK){ }
CheMPS2::TensorS1::~TensorS1(){ }
void CheMPS2::TensorS1::makenew(TensorL * denL, TensorT * denT, double * workmem){
if (moving_right){ makenewRight(denL, denT, workmem); }
else{ makenewLeft( denL, denT, workmem); }
}
void CheMPS2::TensorS1::makenewRight(TensorL * denL, TensorT * denT, double * workmem){
clear();
for (int ikappa=0; ikappa<nKappa; ikappa++){
const int IDR = Irreps::directProd(n_irrep,sector_irrep_up[ikappa]);
int dimUR = bk_up->gCurrentDim(index, sector_nelec_up[ikappa], sector_spin_up[ikappa], sector_irrep_up[ikappa]);
int dimDR = bk_up->gCurrentDim(index, sector_nelec_up[ikappa]+2, sector_spin_down[ikappa], IDR );
for (int geval=0; geval<4; geval++){
int NLU,TwoSLU,ILU,TwoSLD,ILD; //NLD = NLU+1
switch(geval){
case 0:
NLU = sector_nelec_up[ikappa];
TwoSLU = sector_spin_up[ikappa];
ILU = sector_irrep_up[ikappa];
TwoSLD = sector_spin_down[ikappa]-1;
ILD = Irreps::directProd( ILU, denL->get_irrep() );
break;
case 1:
NLU = sector_nelec_up[ikappa];
TwoSLU = sector_spin_up[ikappa];
ILU = sector_irrep_up[ikappa];
TwoSLD = sector_spin_down[ikappa]+1;
ILD = Irreps::directProd( ILU, denL->get_irrep() );
break;
case 2:
NLU = sector_nelec_up[ikappa]-1;
TwoSLU = sector_spin_up[ikappa]-1;
ILU = Irreps::directProd( sector_irrep_up[ikappa] , bk_up->gIrrep(index-1) );
TwoSLD = sector_spin_down[ikappa];
ILD = IDR;
break;
case 3:
NLU = sector_nelec_up[ikappa]-1;
TwoSLU = sector_spin_up[ikappa]+1;
ILU = Irreps::directProd( sector_irrep_up[ikappa] , bk_up->gIrrep(index-1) );
TwoSLD = sector_spin_down[ikappa];
ILD = IDR;
break;
}
int dimLU = bk_up->gCurrentDim(index-1, NLU, TwoSLU, ILU);
int dimLD = bk_up->gCurrentDim(index-1, NLU+1, TwoSLD, ILD);
if ((dimLU>0) && (dimLD>0) && (abs(TwoSLU-TwoSLD)<2)){
double * BlockTup = denT->gStorage(NLU, TwoSLU, ILU, sector_nelec_up[ikappa], sector_spin_up[ikappa], sector_irrep_up[ikappa]);
double * BlockTdown = denT->gStorage(NLU+1, TwoSLD, ILD, sector_nelec_up[ikappa]+2, sector_spin_down[ikappa], IDR );
double * BlockL = denL->gStorage(NLU, TwoSLU, ILU, NLU+1, TwoSLD, ILD );
//factor * Tup^T * L -> mem
char trans = 'T';
char notrans = 'N';
double alpha = 1.0;
if (geval<=1){
int fase = ((((sector_spin_up[ikappa] + sector_spin_down[ikappa] + 2)/2)%2)!=0)?-1:1;
alpha = fase * sqrt(3.0*(TwoSLD+1)) * Wigner::wigner6j(1,1,2,sector_spin_up[ikappa],sector_spin_down[ikappa],TwoSLD);
} else {
int fase = ((((TwoSLU + sector_spin_down[ikappa] + 1)/2)%2)!=0)?-1:1;
alpha = fase * sqrt(3.0*(sector_spin_up[ikappa]+1)) * Wigner::wigner6j(1,1,2,sector_spin_up[ikappa],sector_spin_down[ikappa],TwoSLU);
}
double beta = 0.0; //set
dgemm_(&trans,¬rans,&dimUR,&dimLD,&dimLU,&alpha,BlockTup,&dimLU,BlockL,&dimLU,&beta,workmem,&dimUR);
//mem * Tdown -> storage
alpha = 1.0;
beta = 1.0; // add
dgemm_(¬rans,¬rans,&dimUR,&dimDR,&dimLD,&alpha,workmem,&dimUR,BlockTdown,&dimLD,&beta,storage+kappa2index[ikappa],&dimUR);
}
}
}
}
void CheMPS2::TensorS1::makenewLeft(TensorL * denL, TensorT * denT, double * workmem){
clear();
for (int ikappa=0; ikappa<nKappa; ikappa++){
const int IDL = Irreps::directProd(n_irrep,sector_irrep_up[ikappa]);
int dimUL = bk_up->gCurrentDim(index, sector_nelec_up[ikappa], sector_spin_up[ikappa], sector_irrep_up[ikappa]);
int dimDL = bk_up->gCurrentDim(index, sector_nelec_up[ikappa]+2, sector_spin_down[ikappa], IDL );
for (int geval=0; geval<4; geval++){
int NRU,TwoSRU,IRU,TwoSRD,IRD; //NRD = NRU+1
switch(geval){
case 0:
NRU = sector_nelec_up[ikappa]+1;
TwoSRU = sector_spin_up[ikappa]-1;
IRU = Irreps::directProd( sector_irrep_up[ikappa] , bk_up->gIrrep(index) );
TwoSRD = sector_spin_down[ikappa];
IRD = IDL;
break;
case 1:
NRU = sector_nelec_up[ikappa]+1;
TwoSRU = sector_spin_up[ikappa]+1;
IRU = Irreps::directProd( sector_irrep_up[ikappa] , bk_up->gIrrep(index) );
TwoSRD = sector_spin_down[ikappa];
IRD = IDL;
break;
case 2:
NRU = sector_nelec_up[ikappa]+2;
TwoSRU = sector_spin_up[ikappa];
IRU = sector_irrep_up[ikappa];
TwoSRD = sector_spin_down[ikappa]-1;
IRD = Irreps::directProd( sector_irrep_up[ikappa] , denL->get_irrep() );
break;
case 3:
NRU = sector_nelec_up[ikappa]+2;
TwoSRU = sector_spin_up[ikappa];
IRU = sector_irrep_up[ikappa];
TwoSRD = sector_spin_down[ikappa]+1;
IRD = Irreps::directProd( sector_irrep_up[ikappa] , denL->get_irrep() );
break;
}
int dimRU = bk_up->gCurrentDim(index+1, NRU, TwoSRU, IRU);
int dimRD = bk_up->gCurrentDim(index+1, NRU+1, TwoSRD, IRD);
if ((dimRU>0) && (dimRD>0) && (abs(TwoSRD-TwoSRU)<2)){
double * BlockTup = denT->gStorage(sector_nelec_up[ikappa], sector_spin_up[ikappa], sector_irrep_up[ikappa], NRU, TwoSRU, IRU);
double * BlockTdown = denT->gStorage(sector_nelec_up[ikappa]+2, sector_spin_down[ikappa], IDL, NRU+1, TwoSRD, IRD);
double * BlockL = denL->gStorage(NRU, TwoSRU, IRU, NRU+1, TwoSRD, IRD);
//factor * Tup * L -> mem
char notrans = 'N';
double alpha = 1.0;
if (geval<=1){
int fase = ((((sector_spin_up[ikappa] + sector_spin_down[ikappa] + 2)/2)%2)!=0)?-1:1;
alpha = fase * sqrt(3.0 * (TwoSRU+1)) * Wigner::wigner6j( 1, 1, 2, sector_spin_up[ikappa], sector_spin_down[ikappa], TwoSRU );
} else {
int fase = ((((sector_spin_up[ikappa] + TwoSRD + 1)/2)%2)!=0)?-1:1;
alpha = fase * sqrt(3.0 / (sector_spin_down[ikappa] + 1.0)) * (TwoSRD + 1)
* Wigner::wigner6j( 1, 1, 2, sector_spin_up[ikappa], sector_spin_down[ikappa], TwoSRD );
}
double beta = 0.0; //set
dgemm_(¬rans,¬rans,&dimUL,&dimRD,&dimRU,&alpha,BlockTup,&dimUL,BlockL,&dimRU,&beta,workmem,&dimUL);
//mem * Tdown -> storage
char trans = 'T';
alpha = 1.0;
beta = 1.0; // add
dgemm_(¬rans,&trans,&dimUL,&dimDL,&dimRD,&alpha,workmem,&dimUL,BlockTdown,&dimDL,&beta,storage+kappa2index[ikappa],&dimUL);
}
}
}
}
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