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Excitation.cpp
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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 "Excitation.h"
#include "Lapack.h"
#include "Special.h"
#include "Wigner.h"
double CheMPS2::Excitation::matvec( const SyBookkeeper * book_up, const SyBookkeeper * book_down, const int orb1, const int orb2, const double alpha, const double beta, const double gamma, Sobject * S_up, Sobject * S_down, TensorO ** overlaps, TensorL ** regular, TensorL ** trans ){
const int indx = S_up->gIndex();
assert( orb1 < orb2 );
assert( indx == S_down->gIndex() );
assert( indx >= orb1 );
assert( indx < orb2 );
const int DIM = std::max( std::max( book_up->gMaxDimAtBound( indx ),
book_up->gMaxDimAtBound( indx + 2 ) ),
std::max( book_down->gMaxDimAtBound( indx ),
book_down->gMaxDimAtBound( indx + 2 ) ) );
assert( book_up->gIrrep( orb1 ) == book_up->gIrrep( orb2 ) );
S_down->prog2symm();
double inproduct = 0.0;
#pragma omp parallel reduction(+:inproduct)
{
if ( orb1 + 1 == orb2 ){ // The second quantized operators are neighbours
#pragma omp for schedule(dynamic)
for ( int dummy = 0; dummy < S_up->gNKappa(); dummy++ ){
const int ikappa = S_up->gReorder( dummy );
clear( ikappa, S_up );
inproduct += neighbours( ikappa, book_up, book_down, alpha, beta, gamma, S_up, S_down );
}
} else {
double * workmem1 = new double[ DIM * DIM ];
if ( orb1 == indx ){ // All the way at the left
#pragma omp for schedule(dynamic)
for ( int dummy = 0; dummy < S_up->gNKappa(); dummy++ ){
const int ikappa = S_up->gReorder( dummy );
clear( ikappa, S_up );
first_left( ikappa, book_up, book_down, alpha, S_up, S_down, trans[ indx + 1 ] );
second_left( ikappa, book_up, book_down, beta, S_up, S_down, regular[ indx + 1 ] );
inproduct += third_left( ikappa, book_up, book_down, gamma, S_up, S_down, overlaps[ indx + 1 ], workmem1 );
}
} else {
if ( orb2 == indx + 1 ){ // All the way at the right
#pragma omp for schedule(dynamic)
for ( int dummy = 0; dummy < S_up->gNKappa(); dummy++ ){
const int ikappa = S_up->gReorder( dummy );
clear( ikappa, S_up );
first_right( ikappa, book_up, book_down, alpha, S_up, S_down, trans[ indx - 1 ] );
second_right( ikappa, book_up, book_down, beta, S_up, S_down, regular[ indx - 1 ] );
inproduct += third_right( ikappa, book_up, book_down, gamma, S_up, S_down, overlaps[ indx - 1 ], workmem1 );
}
} else { // Somewhere in the middle
double * workmem2 = new double[ DIM * DIM ];
#pragma omp for schedule(dynamic)
for ( int dummy = 0; dummy < S_up->gNKappa(); dummy++ ){
const int ikappa = S_up->gReorder( dummy );
clear( ikappa, S_up );
first_middle( ikappa, book_up, book_down, alpha, S_up, S_down, trans[ indx - 1 ], trans[ indx + 1 ], workmem1 );
second_middle( ikappa, book_up, book_down, beta, S_up, S_down, regular[ indx - 1 ], regular[ indx + 1 ], workmem1 );
inproduct += third_middle( ikappa, book_up, book_down, gamma, S_up, S_down, overlaps[ indx - 1 ], overlaps[ indx + 1 ], workmem1, workmem2 );
}
delete [] workmem2;
}
}
delete [] workmem1;
}
}
S_up ->symm2prog();
// S_down->symm2prog(); S_down is not used anymore afterwards
return inproduct;
}
void CheMPS2::Excitation::clear( const int ikappa, Sobject * S_up ){
const int start = S_up->gKappa2index( ikappa );
const int stop = S_up->gKappa2index( ikappa + 1 );
double * storage = S_up->gStorage();
for ( int cnt = start; cnt < stop; cnt++ ){ storage[ cnt ] = 0.0; }
}
double CheMPS2::Excitation::neighbours( const int ikappa, const SyBookkeeper * book_up, const SyBookkeeper * book_down, const double alpha, const double beta, const double gamma, Sobject * S_up, Sobject * S_down ){
const int index = S_up->gIndex();
const int TwoSL = S_up->gTwoSL( ikappa );
const int TwoSR = S_up->gTwoSR( ikappa );
const int TwoJ = S_up->gTwoJ( ikappa );
const int NL = S_up->gNL( ikappa );
const int NR = S_up->gNR( ikappa );
const int IL = S_up->gIL( ikappa );
const int IR = S_up->gIR( ikappa );
const int N1 = S_up->gN1( ikappa );
const int N2 = S_up->gN2( ikappa );
const int dimLup = book_up ->gCurrentDim( index, NL, TwoSL, IL );
const int dimRup = book_up ->gCurrentDim( index + 2, NR, TwoSR, IR );
const int dimLdown = book_down->gCurrentDim( index, NL, TwoSL, IL );
const int dimRdown = book_down->gCurrentDim( index + 2, NR, TwoSR, IR );
assert( dimLup == dimLdown );
assert( dimRup == dimRdown );
assert( book_up->gIrrep( index ) == book_up->gIrrep( index + 1 ) );
double * block_up = S_up->gStorage() + S_up->gKappa2index( ikappa );
int size = dimLup * dimRup;
int inc1 = 1;
// Add a^+ a
if ( fabs( alpha ) > 0.0 ){
if (( TwoJ == 0 ) && ( N1 == 1 ) && ( N2 == 1 )){
double * block_down = S_down->gStorage( NL, TwoSL, IL, 0, 2, TwoJ, NR, TwoSR, IR );
assert( block_down != NULL );
double factor = sqrt( 2.0 ) * alpha;
daxpy_( &size, &factor, block_down, &inc1, block_up, &inc1 );
}
if (( TwoJ == 1 ) && ( N1 == 2 ) && ( N2 == 1 )){
double * block_down = S_down->gStorage( NL, TwoSL, IL, 1, 2, TwoJ, NR, TwoSR, IR );
assert( block_down != NULL );
double factor = -alpha;
daxpy_( &size, &factor, block_down, &inc1, block_up, &inc1 );
}
if (( TwoJ == 1 ) && ( N1 == 1 ) && ( N2 == 0 )){
double * block_down = S_down->gStorage( NL, TwoSL, IL, 0, 1, TwoJ, NR, TwoSR, IR );
assert( block_down != NULL );
double factor = alpha;
daxpy_( &size, &factor, block_down, &inc1, block_up, &inc1 );
}
if (( TwoJ == 0 ) && ( N1 == 2 ) && ( N2 == 0 )){
double * block_down = S_down->gStorage( NL, TwoSL, IL, 1, 1, TwoJ, NR, TwoSR, IR );
assert( block_down != NULL );
double factor = sqrt( 2.0 ) * alpha;
daxpy_( &size, &factor, block_down, &inc1, block_up, &inc1 );
}
}
// Add a a^+
if ( fabs( beta ) > 0.0 ){
if (( TwoJ == 0 ) && ( N1 == 1 ) && ( N2 == 1 )){
double * block_down = S_down->gStorage( NL, TwoSL, IL, 2, 0, TwoJ, NR, TwoSR, IR );
assert( block_down != NULL );
double factor = sqrt( 2.0 ) * beta;
daxpy_( &size, &factor, block_down, &inc1, block_up, &inc1 );
}
if (( TwoJ == 1 ) && ( N1 == 0 ) && ( N2 == 1 )){
double * block_down = S_down->gStorage( NL, TwoSL, IL, 1, 0, TwoJ, NR, TwoSR, IR );
assert( block_down != NULL );
double factor = beta;
daxpy_( &size, &factor, block_down, &inc1, block_up, &inc1 );
}
if (( TwoJ == 1 ) && ( N1 == 1 ) && ( N2 == 2 )){
double * block_down = S_down->gStorage( NL, TwoSL, IL, 2, 1, TwoJ, NR, TwoSR, IR );
assert( block_down != NULL );
double factor = -beta;
daxpy_( &size, &factor, block_down, &inc1, block_up, &inc1 );
}
if (( TwoJ == 0 ) && ( N1 == 0 ) && ( N2 == 2 )){
double * block_down = S_down->gStorage( NL, TwoSL, IL, 1, 1, TwoJ, NR, TwoSR, IR );
assert( block_down != NULL );
double factor = sqrt( 2.0 ) * beta;
daxpy_( &size, &factor, block_down, &inc1, block_up, &inc1 );
}
}
// Add the constant part
double * block_down = S_down->gStorage( NL, TwoSL, IL, N1, N2, TwoJ, NR, TwoSR, IR );
assert( block_down != NULL );
if ( fabs( gamma ) > 0.0 ){
double factor = gamma;
daxpy_( &size, &factor, block_down, &inc1, block_up, &inc1 );
}
const double inproduct = ddot_( &size, block_down, &inc1, block_up, &inc1 );
return inproduct;
}
void CheMPS2::Excitation::first_left( const int ikappa, const SyBookkeeper * book_up, const SyBookkeeper * book_down, const double alpha, Sobject * S_up, Sobject * S_down, TensorL * Rtrans ){
const int index = S_up->gIndex();
const int TwoSL = S_up->gTwoSL( ikappa );
const int TwoSR = S_up->gTwoSR( ikappa );
const int TwoJ = S_up->gTwoJ( ikappa );
const int NL = S_up->gNL( ikappa );
const int NR = S_up->gNR( ikappa );
const int IL = S_up->gIL( ikappa );
const int IR = S_up->gIR( ikappa );
const int N1 = S_up->gN1( ikappa );
const int N2 = S_up->gN2( ikappa );
const int IRdown = Irreps::directProd( IR, book_up->gIrrep( index ) );
const int TwoS2 = (( N2 == 1 ) ? 1 : 0 );
int dimLup = book_up->gCurrentDim( index, NL, TwoSL, IL );
int dimRup = book_up->gCurrentDim( index + 2, NR, TwoSR, IR );
const int dimLdown = book_down->gCurrentDim( index, NL, TwoSL, IL );
assert( dimLup == dimLdown );
assert( book_up->gIrrep( index ) == Rtrans->get_irrep() );
if (( N1 == 1 ) && ( fabs( alpha ) > 0.0 )){ // Cfr. 3K1A in HeffDiagrams3.cpp
for ( int TwoSRdown = TwoSR - 1; TwoSRdown <= TwoSR + 1; TwoSRdown += 2 ){
if (( abs( TwoSL - TwoSRdown ) <= TwoS2 ) && ( TwoSRdown >= 0 )){
const int memSkappa = S_down->gKappa( NL, TwoSL, IL, 0, N2, TwoS2, NR - 1, TwoSRdown, IRdown );
if ( memSkappa != -1 ){
int dimRdown = book_down->gCurrentDim( index + 2, NR - 1, TwoSRdown, IRdown );
double factor = alpha
* Special::phase( TwoSL + TwoSR + TwoJ + 2 * TwoS2 )
* sqrt( 1.0 * ( TwoJ + 1 ) * ( TwoSR + 1 ) )
* Wigner::wigner6j( TwoS2, TwoJ, 1, TwoSR, TwoSRdown, TwoSL );
double add = 1.0;
char notrans = 'N';
double * block_right = Rtrans->gStorage( NR - 1, TwoSRdown, IRdown, NR, TwoSR, IR );
double * block_down = S_down->gStorage() + S_down->gKappa2index( memSkappa );
double * block_up = S_up ->gStorage() + S_up ->gKappa2index( ikappa );
dgemm_( ¬rans, ¬rans, &dimLup, &dimRup, &dimRdown, &factor, block_down, &dimLup, block_right, &dimRdown, &add, block_up, &dimLup );
}
}
}
}
if (( N1 == 2 ) && ( fabs( alpha ) > 0.0 )){ // Cfr. 3K1B in HeffDiagrams3.cpp
for ( int TwoSRdown = TwoSR - 1; TwoSRdown <= TwoSR + 1; TwoSRdown += 2 ){
int dimRdown = book_down->gCurrentDim( index + 2, NR - 1, TwoSRdown, IRdown );
if (( dimRdown > 0 ) && ( TwoSRdown >= 0 )){
const int TwoJstart = ((( TwoSRdown != TwoSL ) || ( TwoS2 == 0 )) ? 1 + TwoS2 : 0 );
for ( int TwoJdown = TwoJstart; TwoJdown <= 1 + TwoS2; TwoJdown += 2 ){
if ( abs( TwoSL - TwoSRdown ) <= TwoJdown ){
const int memSkappa = S_down->gKappa( NL, TwoSL, IL, 1, N2, TwoJdown, NR - 1, TwoSRdown, IRdown );
if ( memSkappa != -1 ){
double factor = alpha
* Special::phase( TwoSL + TwoSR + TwoJdown + 1 + 2 * TwoS2 )
* sqrt( 1.0 * ( TwoJdown + 1 ) * ( TwoSR + 1 ) )
* Wigner::wigner6j( TwoJdown, TwoS2, 1, TwoSR, TwoSRdown, TwoSL );
double add = 1.0;
char notrans = 'N';
double * block_right = Rtrans->gStorage( NR - 1, TwoSRdown, IRdown, NR, TwoSR, IR );
double * block_down = S_down->gStorage() + S_down->gKappa2index( memSkappa );
double * block_up = S_up ->gStorage() + S_up ->gKappa2index( ikappa );
dgemm_( ¬rans, ¬rans, &dimLup, &dimRup, &dimRdown, &factor, block_down, &dimLup, block_right, &dimRdown, &add, block_up, &dimLup );
}
}
}
}
}
}
}
void CheMPS2::Excitation::second_left( const int ikappa, const SyBookkeeper * book_up, const SyBookkeeper * book_down, const double beta, Sobject * S_up, Sobject * S_down, TensorL * Rregular ){
const int index = S_up->gIndex();
const int TwoSL = S_up->gTwoSL( ikappa );
const int TwoSR = S_up->gTwoSR( ikappa );
const int TwoJ = S_up->gTwoJ( ikappa );
const int NL = S_up->gNL( ikappa );
const int NR = S_up->gNR( ikappa );
const int IL = S_up->gIL( ikappa );
const int IR = S_up->gIR( ikappa );
const int N1 = S_up->gN1( ikappa );
const int N2 = S_up->gN2( ikappa );
const int IRdown = Irreps::directProd( IR, book_up->gIrrep( index ) );
const int TwoS2 = (( N2 == 1 ) ? 1 : 0 );
int dimLup = book_up->gCurrentDim( index, NL, TwoSL, IL );
int dimRup = book_up->gCurrentDim( index + 2, NR, TwoSR, IR );
const int dimLdown = book_down->gCurrentDim( index, NL, TwoSL, IL );
assert( dimLup == dimLdown );
assert( book_up->gIrrep( index ) == Rregular->get_irrep() );
if (( N1 == 0 ) && ( fabs( beta ) > 0.0 )){ // Cfr. 3K2A in HeffDiagrams3.cpp
for ( int TwoSRdown = TwoSR - 1; TwoSRdown <= TwoSR + 1; TwoSRdown += 2 ){
int dimRdown = book_down->gCurrentDim( index + 2, NR + 1, TwoSRdown, IRdown );
if (( dimRdown > 0 ) && ( TwoSRdown >= 0 )){
const int TwoJstart = ((( TwoSRdown != TwoSL ) || ( TwoS2 == 0 )) ? 1 + TwoS2 : 0 );
for ( int TwoJdown = TwoJstart; TwoJdown <= 1 + TwoS2; TwoJdown += 2 ){
if ( abs( TwoSL - TwoSRdown ) <= TwoJdown ){
const int memSkappa = S_down->gKappa( NL, TwoSL, IL, 1, N2, TwoJdown, NR + 1, TwoSRdown, IRdown );
if ( memSkappa != -1 ){
double factor = beta
* Special::phase( TwoSL + TwoSRdown + TwoJdown + 2 * TwoS2 )
* sqrt( 1.0 * ( TwoJdown + 1 ) * ( TwoSRdown + 1 ) )
* Wigner::wigner6j( TwoJdown, TwoS2, 1, TwoSR, TwoSRdown, TwoSL );
double add = 1.0;
char notrans = 'N';
char trans = 'T';
double * block_right = Rregular->gStorage( NR, TwoSR, IR, NR + 1, TwoSRdown, IRdown );
double * block_down = S_down ->gStorage() + S_down->gKappa2index( memSkappa );
double * block_up = S_up ->gStorage() + S_up ->gKappa2index( ikappa );
dgemm_( ¬rans, &trans, &dimLup, &dimRup, &dimRdown, &factor, block_down, &dimLup, block_right, &dimRup, &add, block_up, &dimLup );
}
}
}
}
}
}
if (( N1 == 1 ) && ( fabs( beta ) > 0.0 )){ // Cfr. 3K2B in HeffDiagrams3.cpp
for ( int TwoSRdown = TwoSR - 1; TwoSRdown <= TwoSR + 1; TwoSRdown += 2 ){
if (( abs( TwoSL - TwoSRdown ) <= TwoS2 ) && ( TwoSRdown >= 0 )){
const int memSkappa = S_down->gKappa( NL, TwoSL, IL, 2, N2, TwoS2, NR + 1, TwoSRdown, IRdown );
if ( memSkappa != -1 ){
int dimRdown = book_down->gCurrentDim( index + 2, NR + 1, TwoSRdown, IRdown );
double factor = beta
* Special::phase( TwoSL + TwoSRdown + TwoJ + 1 + 2 * TwoS2 )
* sqrt( 1.0 * ( TwoJ + 1 ) * ( TwoSRdown + 1 ) )
* Wigner::wigner6j( TwoS2, TwoJ, 1, TwoSR, TwoSRdown, TwoSL );
double add = 1.0;
char notrans = 'N';
char trans = 'T';
double * block_right = Rregular->gStorage( NR, TwoSR, IR, NR + 1, TwoSRdown, IRdown );
double * block_down = S_down ->gStorage() + S_down->gKappa2index( memSkappa );
double * block_up = S_up ->gStorage() + S_up ->gKappa2index( ikappa );
dgemm_( ¬rans, &trans, &dimLup, &dimRup, &dimRdown, &factor, block_down, &dimLup, block_right, &dimRup, &add, block_up, &dimLup );
}
}
}
}
}
double CheMPS2::Excitation::third_left( const int ikappa, const SyBookkeeper * book_up, const SyBookkeeper * book_down, const double gamma, Sobject * S_up, Sobject * S_down, TensorO * Rovlp, double * workmem ){
const int index = S_up->gIndex();
const int TwoSL = S_up->gTwoSL( ikappa );
const int TwoSR = S_up->gTwoSR( ikappa );
const int TwoJ = S_up->gTwoJ( ikappa );
const int NL = S_up->gNL( ikappa );
const int NR = S_up->gNR( ikappa );
const int IL = S_up->gIL( ikappa );
const int IR = S_up->gIR( ikappa );
const int N1 = S_up->gN1( ikappa );
const int N2 = S_up->gN2( ikappa );
int dimLup = book_up ->gCurrentDim( index, NL, TwoSL, IL );
int dimRup = book_up ->gCurrentDim( index + 2, NR, TwoSR, IR );
int dimLdown = book_down->gCurrentDim( index, NL, TwoSL, IL );
int dimRdown = book_down->gCurrentDim( index + 2, NR, TwoSR, IR );
assert( dimLup == dimLdown );
double inproduct = 0.0;
if ( dimRdown > 0 ){
double * block_down = S_down->gStorage( NL, TwoSL, IL, N1, N2, TwoJ, NR, TwoSR, IR );
double * block_right = Rovlp ->gStorage( NR, TwoSR, IR, NR, TwoSR, IR );
char trans = 'T';
char notrans = 'N';
double one = 1.0;
double set = 0.0;
dgemm_( ¬rans, &trans, &dimLup, &dimRup, &dimRdown, &one, block_down, &dimLup, block_right, &dimRup, &set, workmem, &dimLup );
double * block_up = S_up->gStorage() + S_up->gKappa2index( ikappa );
int size = dimLup * dimRup;
int inc1 = 1;
if ( fabs( gamma ) > 0.0 ){
double factor = gamma;
daxpy_( &size, &factor, workmem, &inc1, block_up, &inc1 );
}
inproduct = ddot_( &size, workmem, &inc1, block_up, &inc1 );
}
return inproduct;
}
void CheMPS2::Excitation::first_right( const int ikappa, const SyBookkeeper * book_up, const SyBookkeeper * book_down, const double alpha, Sobject * S_up, Sobject * S_down, TensorL * Ltrans ){
const int index = S_up->gIndex();
const int TwoSL = S_up->gTwoSL( ikappa );
const int TwoSR = S_up->gTwoSR( ikappa );
const int TwoJ = S_up->gTwoJ( ikappa );
const int NL = S_up->gNL( ikappa );
const int NR = S_up->gNR( ikappa );
const int IL = S_up->gIL( ikappa );
const int IR = S_up->gIR( ikappa );
const int N1 = S_up->gN1( ikappa );
const int N2 = S_up->gN2( ikappa );
const int ILdown = Irreps::directProd( IL, book_up->gIrrep( index + 1 ) );
const int TwoS1 = (( N1 == 1 ) ? 1 : 0 );
int dimLup = book_up->gCurrentDim( index, NL, TwoSL, IL );
int dimRup = book_up->gCurrentDim( index + 2, NR, TwoSR, IR );
const int dimRdown = book_down->gCurrentDim( index + 2, NR, TwoSR, IR );
assert( dimRup == dimRdown );
assert( book_up->gIrrep( index + 1 ) == Ltrans->get_irrep() );
if (( N2 == 0 ) && ( fabs( alpha ) > 0.0 )){ // Cfr. 3B2A in HeffDiagrams3.cpp
for ( int TwoSLdown = TwoSL - 1; TwoSLdown <= TwoSL + 1; TwoSLdown += 2 ){
int dimLdown = book_down->gCurrentDim( index, NL - 1, TwoSLdown, ILdown );
if (( dimLdown > 0 ) && ( TwoSLdown >= 0 )){
const int TwoJstart = ((( TwoSR != TwoSLdown ) || ( TwoS1 == 0 )) ? 1 + TwoS1 : 0 );
for ( int TwoJdown = TwoJstart; TwoJdown <= 1 + TwoS1; TwoJdown += 2 ){
if ( abs( TwoSLdown - TwoSR ) <= TwoJdown ){
const int memSkappa = S_down->gKappa( NL - 1, TwoSLdown, ILdown, N1, 1, TwoJdown, NR, TwoSR, IR );
if ( memSkappa != -1 ){
double factor = alpha
* Special::phase( TwoSLdown + TwoSR + 2 - TwoJdown )
* sqrt( 1.0 * ( TwoSL + 1 ) * ( TwoJdown + 1 ) )
* Wigner::wigner6j( TwoJdown, TwoS1, 1, TwoSL, TwoSLdown, TwoSR );
double add = 1.0;
char notrans = 'N';
char trans = 'T';
double * block_left = Ltrans->gStorage( NL - 1, TwoSLdown, ILdown, NL, TwoSL, IL );
double * block_down = S_down->gStorage() + S_down->gKappa2index( memSkappa );
double * block_up = S_up ->gStorage() + S_up ->gKappa2index( ikappa );
dgemm_( &trans, ¬rans, &dimLup, &dimRup, &dimLdown, &factor, block_left, &dimLdown, block_down, &dimLdown, &add, block_up, &dimLup );
}
}
}
}
}
}
if (( N2 == 1 ) && ( fabs( alpha ) > 0.0 )){ // Cfr. 3B2B in HeffDiagrams3.cpp
for ( int TwoSLdown = TwoSL - 1; TwoSLdown <= TwoSL + 1; TwoSLdown += 2 ){
if (( abs( TwoSLdown - TwoSR ) <= TwoS1 ) && ( TwoSLdown >= 0 )){
const int memSkappa = S_down->gKappa( NL - 1, TwoSLdown, ILdown, N1, 2, TwoS1, NR, TwoSR, IR );
if ( memSkappa != -1 ){
int dimLdown = book_down->gCurrentDim( index, NL - 1, TwoSLdown, ILdown );
double factor = alpha
* Special::phase( TwoSLdown + TwoSR + 3 - TwoJ )
* sqrt( 1.0 * ( TwoSL + 1 ) * ( TwoJ + 1 ) )
* Wigner::wigner6j( TwoS1, TwoJ, 1, TwoSL, TwoSLdown, TwoSR );
double add = 1.0;
char notrans = 'N';
char trans = 'T';
double * block_left = Ltrans->gStorage( NL - 1, TwoSLdown, ILdown, NL, TwoSL, IL );
double * block_down = S_down->gStorage() + S_down->gKappa2index( memSkappa );
double * block_up = S_up ->gStorage() + S_up ->gKappa2index( ikappa );
dgemm_( &trans, ¬rans, &dimLup, &dimRup, &dimLdown, &factor, block_left, &dimLdown, block_down, &dimLdown, &add, block_up, &dimLup );
}
}
}
}
}
void CheMPS2::Excitation::second_right( const int ikappa, const SyBookkeeper * book_up, const SyBookkeeper * book_down, const double beta, Sobject * S_up, Sobject * S_down, TensorL * Lregular ){
const int index = S_up->gIndex();
const int TwoSL = S_up->gTwoSL( ikappa );
const int TwoSR = S_up->gTwoSR( ikappa );
const int TwoJ = S_up->gTwoJ( ikappa );
const int NL = S_up->gNL( ikappa );
const int NR = S_up->gNR( ikappa );
const int IL = S_up->gIL( ikappa );
const int IR = S_up->gIR( ikappa );
const int N1 = S_up->gN1( ikappa );
const int N2 = S_up->gN2( ikappa );
const int ILdown = Irreps::directProd( IL, book_up->gIrrep( index + 1 ) );
const int TwoS1 = (( N1 == 1 ) ? 1 : 0 );
int dimLup = book_up->gCurrentDim( index, NL, TwoSL, IL );
int dimRup = book_up->gCurrentDim( index + 2, NR, TwoSR, IR );
const int dimRdown = book_down->gCurrentDim( index + 2, NR, TwoSR, IR );
assert( dimRup == dimRdown );
assert( book_up->gIrrep( index + 1 ) == Lregular->get_irrep() );
if (( N2 == 2 ) && ( fabs( beta ) > 0.0 )){ // Cfr. 3B1A in HeffDiagrams3.cpp
for ( int TwoSLdown = TwoSL - 1; TwoSLdown <= TwoSL + 1; TwoSLdown += 2 ){
int dimLdown = book_down->gCurrentDim( index, NL + 1, TwoSLdown, ILdown );
if (( dimLdown > 0 ) && ( TwoSLdown >= 0 )){
const int TwoJstart = ((( TwoSR != TwoSLdown ) || ( TwoS1 == 0 )) ? 1 + TwoS1 : 0 );
for ( int TwoJdown = TwoJstart; TwoJdown <= 1 + TwoS1; TwoJdown += 2 ){
if ( abs( TwoSLdown - TwoSR ) <= TwoJdown ){
const int memSkappa = S_down->gKappa( NL + 1, TwoSLdown, ILdown, N1, 1, TwoJdown, NR, TwoSR, IR );
if ( memSkappa != -1 ){
double factor = beta
* Special::phase( TwoSL + TwoSR + 3 - TwoJdown )
* sqrt( 1.0 * ( TwoJdown + 1 ) * ( TwoSLdown + 1 ) )
* Wigner::wigner6j( TwoJdown, TwoS1, 1, TwoSL, TwoSLdown, TwoSR );
double add = 1.0;
char notrans = 'N';
double * block_left = Lregular->gStorage( NL, TwoSL, IL, NL + 1, TwoSLdown, ILdown );
double * block_down = S_down ->gStorage() + S_down->gKappa2index( memSkappa );
double * block_up = S_up ->gStorage() + S_up ->gKappa2index( ikappa );
dgemm_( ¬rans, ¬rans, &dimLup, &dimRup, &dimLdown, &factor, block_left, &dimLup, block_down, &dimLdown, &add, block_up, &dimLup );
}
}
}
}
}
}
if (( N2 == 1 ) && ( fabs( beta ) > 0.0 )){ // Cfr. 3B1B in HeffDiagrams3.cpp
for ( int TwoSLdown = TwoSL - 1; TwoSLdown <= TwoSL + 1; TwoSLdown += 2 ){
if (( abs( TwoSLdown - TwoSR ) <= TwoS1 ) && ( TwoSLdown >= 0 )){
const int memSkappa = S_down->gKappa( NL + 1, TwoSLdown, ILdown, N1, 0, TwoS1, NR, TwoSR, IR );
if ( memSkappa != -1 ){
int dimLdown = book_down->gCurrentDim( index, NL + 1, TwoSLdown, ILdown );
double factor = beta
* Special::phase( TwoSL + TwoSR + 2 - TwoJ )
* sqrt( 1.0 * ( TwoSLdown + 1 ) * ( TwoJ + 1 ) )
* Wigner::wigner6j( TwoS1, TwoJ, 1, TwoSL, TwoSLdown, TwoSR );
double add = 1.0;
char notrans = 'N';
double * block_left = Lregular->gStorage( NL, TwoSL, IL, NL + 1, TwoSLdown, ILdown );
double * block_down = S_down ->gStorage() + S_down->gKappa2index( memSkappa );
double * block_up = S_up ->gStorage() + S_up ->gKappa2index( ikappa );
dgemm_( ¬rans, ¬rans, &dimLup, &dimRup, &dimLdown, &factor, block_left, &dimLup, block_down, &dimLdown, &add, block_up, &dimLup );
}
}
}
}
}
double CheMPS2::Excitation::third_right( const int ikappa, const SyBookkeeper * book_up, const SyBookkeeper * book_down, const double gamma, Sobject * S_up, Sobject * S_down, TensorO * Lovlp, double * workmem ){
const int index = S_up->gIndex();
const int TwoSL = S_up->gTwoSL( ikappa );
const int TwoSR = S_up->gTwoSR( ikappa );
const int TwoJ = S_up->gTwoJ( ikappa );
const int NL = S_up->gNL( ikappa );
const int NR = S_up->gNR( ikappa );
const int IL = S_up->gIL( ikappa );
const int IR = S_up->gIR( ikappa );
const int N1 = S_up->gN1( ikappa );
const int N2 = S_up->gN2( ikappa );
int dimLup = book_up ->gCurrentDim( index, NL, TwoSL, IL );
int dimRup = book_up ->gCurrentDim( index + 2, NR, TwoSR, IR );
int dimLdown = book_down->gCurrentDim( index, NL, TwoSL, IL );
int dimRdown = book_down->gCurrentDim( index + 2, NR, TwoSR, IR );
assert( dimRup == dimRdown );
double inproduct = 0.0;
if ( dimLdown > 0 ){
double * block_down = S_down->gStorage( NL, TwoSL, IL, N1, N2, TwoJ, NR, TwoSR, IR );
double * block_left = Lovlp ->gStorage( NL, TwoSL, IL, NL, TwoSL, IL );
char notrans = 'N';
double one = 1.0;
double set = 0.0;
dgemm_( ¬rans, ¬rans, &dimLup, &dimRup, &dimLdown, &one, block_left, &dimLup, block_down, &dimLdown, &set, workmem, &dimLup );
double * block_up = S_up->gStorage() + S_up->gKappa2index( ikappa );
int size = dimLup * dimRup;
int inc1 = 1;
if ( fabs( gamma ) > 0.0 ){
double factor = gamma;
daxpy_( &size, &factor, workmem, &inc1, block_up, &inc1 );
}
inproduct = ddot_( &size, workmem, &inc1, block_up, &inc1 );
}
return inproduct;
}
void CheMPS2::Excitation::first_middle( const int ikappa, const SyBookkeeper * book_up, const SyBookkeeper * book_down, const double alpha, Sobject * S_up, Sobject * S_down, TensorL * Ltrans, TensorL * Rtrans, double * workmem ){
const int index = S_up->gIndex();
const int TwoSL = S_up->gTwoSL( ikappa );
const int TwoSR = S_up->gTwoSR( ikappa );
const int TwoJ = S_up->gTwoJ( ikappa );
const int NL = S_up->gNL( ikappa );
const int NR = S_up->gNR( ikappa );
const int IL = S_up->gIL( ikappa );
const int IR = S_up->gIR( ikappa );
const int N1 = S_up->gN1( ikappa );
const int N2 = S_up->gN2( ikappa );
const int ILdown = Irreps::directProd( IL, Ltrans->get_irrep() );
const int IRdown = Irreps::directProd( IR, Rtrans->get_irrep() );
const int TwoS1 = (( N1 == 1 ) ? 1 : 0 );
const int TwoS2 = (( N2 == 1 ) ? 1 : 0 );
int dimLup = book_up->gCurrentDim( index, NL, TwoSL, IL );
int dimRup = book_up->gCurrentDim( index + 2, NR, TwoSR, IR );
assert( Ltrans->get_irrep() == Rtrans->get_irrep() );
if ( fabs( alpha ) > 0.0 ){ // Cfr. 3C2 in HeffDiagrams3.cpp
for ( int TwoSLdown = TwoSL - 1; TwoSLdown <= TwoSL + 1; TwoSLdown += 2 ){
for ( int TwoSRdown = TwoSR - 1; TwoSRdown <= TwoSR + 1; TwoSRdown += 2 ){
if (( abs( TwoSLdown - TwoSRdown ) <= TwoJ ) && ( TwoSLdown >= 0 ) && ( TwoSRdown >= 0 )){
const int memSkappa = S_down->gKappa( NL - 1, TwoSLdown, ILdown, N1, N2, TwoJ, NR - 1, TwoSRdown, IRdown );
if ( memSkappa != -1 ){
int dimLdown = book_down->gCurrentDim( index, NL - 1, TwoSLdown, ILdown );
int dimRdown = book_down->gCurrentDim( index + 2, NR - 1, TwoSRdown, IRdown );
double factor = alpha
* Special::phase( TwoSL + TwoSRdown + TwoJ + 1 + 2 * TwoS1 + 2 * TwoS2 )
* sqrt( 1.0 * ( TwoSL + 1 ) * ( TwoSR + 1 ) )
* Wigner::wigner6j( TwoSL, TwoSR, TwoJ, TwoSRdown, TwoSLdown, 1 );
char trans = 'T';
char notrans = 'N';
double set = 0.0;
double one = 1.0;
double * block_left = Ltrans->gStorage( NL - 1, TwoSLdown, ILdown, NL, TwoSL, IL );
double * block_right = Rtrans->gStorage( NR - 1, TwoSRdown, IRdown, NR, TwoSR, IR );
double * block_down = S_down->gStorage() + S_down->gKappa2index( memSkappa );
double * block_up = S_up ->gStorage() + S_up ->gKappa2index( ikappa );
dgemm_( &trans, ¬rans, &dimLup, &dimRdown, &dimLdown, &factor, block_left, &dimLdown, block_down, &dimLdown, &set, workmem, &dimLup );
dgemm_( ¬rans, ¬rans, &dimLup, &dimRup, &dimRdown, &one, workmem, &dimLup, block_right, &dimRdown, &one, block_up, &dimLup );
}
}
}
}
}
}
void CheMPS2::Excitation::second_middle( const int ikappa, const SyBookkeeper * book_up, const SyBookkeeper * book_down, const double beta, Sobject * S_up, Sobject * S_down, TensorL * Lregular, TensorL * Rregular, double * workmem ){
const int index = S_up->gIndex();
const int TwoSL = S_up->gTwoSL( ikappa );
const int TwoSR = S_up->gTwoSR( ikappa );
const int TwoJ = S_up->gTwoJ( ikappa );
const int NL = S_up->gNL( ikappa );
const int NR = S_up->gNR( ikappa );
const int IL = S_up->gIL( ikappa );
const int IR = S_up->gIR( ikappa );
const int N1 = S_up->gN1( ikappa );
const int N2 = S_up->gN2( ikappa );
const int ILdown = Irreps::directProd( IL, Lregular->get_irrep() );
const int IRdown = Irreps::directProd( IR, Rregular->get_irrep() );
const int TwoS1 = (( N1 == 1 ) ? 1 : 0 );
const int TwoS2 = (( N2 == 1 ) ? 1 : 0 );
int dimLup = book_up->gCurrentDim( index, NL, TwoSL, IL );
int dimRup = book_up->gCurrentDim( index + 2, NR, TwoSR, IR );
assert( Lregular->get_irrep() == Rregular->get_irrep() );
if ( fabs( beta ) > 0.0 ){ // Cfr. 3C1 in HeffDiagrams3.cpp
for ( int TwoSLdown = TwoSL - 1; TwoSLdown <= TwoSL + 1; TwoSLdown += 2 ){
for ( int TwoSRdown = TwoSR - 1; TwoSRdown <= TwoSR + 1; TwoSRdown += 2 ){
if (( abs( TwoSLdown - TwoSRdown ) <= TwoJ ) && ( TwoSLdown >= 0 ) && ( TwoSRdown >= 0 )){
const int memSkappa = S_down->gKappa( NL + 1, TwoSLdown, ILdown, N1, N2, TwoJ, NR + 1, TwoSRdown, IRdown );
if ( memSkappa != -1 ){
int dimLdown = book_down->gCurrentDim( index, NL + 1, TwoSLdown, ILdown );
int dimRdown = book_down->gCurrentDim( index + 2, NR + 1, TwoSRdown, IRdown );
double factor = beta
* Special::phase( TwoSLdown + TwoSR + TwoJ + 1 + 2 * TwoS1 + 2 * TwoS2 )
* sqrt( 1.0 * ( TwoSLdown + 1 ) * ( TwoSRdown + 1 ) )
* Wigner::wigner6j( TwoSL, TwoSR, TwoJ, TwoSRdown, TwoSLdown, 1 );
char trans = 'T';
char notrans = 'N';
double set = 0.0;
double one = 1.0;
double * block_left = Lregular->gStorage( NL, TwoSL, IL, NL + 1, TwoSLdown, ILdown );
double * block_right = Rregular->gStorage( NR, TwoSR, IR, NR + 1, TwoSRdown, IRdown );
double * block_down = S_down ->gStorage() + S_down->gKappa2index( memSkappa );
double * block_up = S_up ->gStorage() + S_up ->gKappa2index( ikappa );
dgemm_( ¬rans, ¬rans, &dimLup, &dimRdown, &dimLdown, &factor, block_left, &dimLup, block_down, &dimLdown, &set, workmem, &dimLup );
dgemm_( ¬rans, &trans, &dimLup, &dimRup, &dimRdown, &one, workmem, &dimLup, block_right, &dimRup, &one, block_up, &dimLup );
}
}
}
}
}
}
double CheMPS2::Excitation::third_middle( const int ikappa, const SyBookkeeper * book_up, const SyBookkeeper * book_down, const double gamma, Sobject * S_up, Sobject * S_down, TensorO * Lovlp, TensorO * Rovlp, double * workmem1, double * workmem2 ){
const int index = S_up->gIndex();
const int TwoSL = S_up->gTwoSL( ikappa );
const int TwoSR = S_up->gTwoSR( ikappa );
const int TwoJ = S_up->gTwoJ( ikappa );
const int NL = S_up->gNL( ikappa );
const int NR = S_up->gNR( ikappa );
const int IL = S_up->gIL( ikappa );
const int IR = S_up->gIR( ikappa );
const int N1 = S_up->gN1( ikappa );
const int N2 = S_up->gN2( ikappa );
int dimLup = book_up ->gCurrentDim( index, NL, TwoSL, IL );
int dimRup = book_up ->gCurrentDim( index + 2, NR, TwoSR, IR );
int dimLdown = book_down->gCurrentDim( index, NL, TwoSL, IL );
int dimRdown = book_down->gCurrentDim( index + 2, NR, TwoSR, IR );
double inproduct = 0.0;
if (( dimLdown > 0 ) && ( dimRdown > 0 )){
double * block_down = S_down->gStorage( NL, TwoSL, IL, N1, N2, TwoJ, NR, TwoSR, IR );
double * block_left = Lovlp ->gStorage( NL, TwoSL, IL, NL, TwoSL, IL );
double * block_right = Rovlp ->gStorage( NR, TwoSR, IR, NR, TwoSR, IR );
char trans = 'T';
char notrans = 'N';
double one = 1.0;
double set = 0.0;
dgemm_( ¬rans, ¬rans, &dimLup, &dimRdown, &dimLdown, &one, block_left, &dimLup, block_down, &dimLdown, &set, workmem1, &dimLup );
dgemm_( ¬rans, &trans, &dimLup, &dimRup, &dimRdown, &one, workmem1, &dimLup, block_right, &dimRup, &set, workmem2, &dimLup );
double * block_up = S_up->gStorage() + S_up->gKappa2index( ikappa );
int size = dimLup * dimRup;
int inc1 = 1;
if ( fabs( gamma ) > 0.0 ){
double factor = gamma;
daxpy_( &size, &factor, workmem2, &inc1, block_up, &inc1 );
}
inproduct = ddot_( &size, workmem2, &inc1, block_up, &inc1 );
}
return inproduct;
}