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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 <algorithm>
#include <stdlib.h>
#include <assert.h>
#include <math.h>
#include "SyBookkeeper.h"
#include "Irreps.h"
#include "Options.h"
CheMPS2::SyBookkeeper::SyBookkeeper( const Problem * Prob, const int D ){
this->Prob = Prob;
Irreps temp( Prob->gSy() );
this->num_irreps = temp.getNumberOfIrreps();
// Allocate the arrays
allocate_arrays();
// Fill FCIdim
fillFCIdim();
// Copy FCIdim to CURdim
CopyDim( FCIdim, CURdim );
// Scale the CURdim
ScaleCURdim( D, 1, gL() - 1 );
assert( IsPossible() );
}
CheMPS2::SyBookkeeper::SyBookkeeper( const SyBookkeeper & tocopy ){
this->Prob = tocopy.gProb();
Irreps temp( Prob->gSy() );
this->num_irreps = temp.getNumberOfIrreps();
// Allocate the arrays
allocate_arrays();
// Fill FCIdim
fillFCIdim();
// Copy the CURdim
for ( int boundary = 0; boundary <= gL(); boundary++ ){
for ( int N = gNmin( boundary ); N <= gNmax( boundary ); N++ ){
for ( int TwoS = gTwoSmin( boundary, N ); TwoS <= gTwoSmax( boundary, N ); TwoS += 2 ){
for ( int irrep = 0; irrep < num_irreps; irrep++ ){
CURdim[ boundary ][ N - gNmin( boundary ) ][ ( TwoS - gTwoSmin( boundary, N ) ) / 2 ][ irrep ] = tocopy.gCurrentDim( boundary, N, TwoS, irrep );
}
}
}
}
}
void CheMPS2::SyBookkeeper::allocate_arrays(){
// Set the min and max particle number and spin
Nmin = new int[ gL() + 1 ];
Nmax = new int[ gL() + 1 ];
TwoSmin = new int*[ gL() + 1 ];
TwoSmax = new int*[ gL() + 1 ];
for ( int boundary = 0; boundary <= gL(); boundary++ ){
Nmin[ boundary ] = std::max( std::max( 0, gN() + 2 * ( boundary - gL() ) ), boundary - gL() + ( gN() + gTwoS() ) / 2 );
Nmax[ boundary ] = std::min( std::min( 2 * boundary, gN() ), boundary + ( gN() - gTwoS() ) / 2 );
TwoSmin[ boundary ] = new int[ Nmax[ boundary ] - Nmin[ boundary ] + 1 ];
TwoSmax[ boundary ] = new int[ Nmax[ boundary ] - Nmin[ boundary ] + 1 ];
for ( int N = Nmin[ boundary ]; N <= Nmax[ boundary ]; N++ ){
const int temporary = gL() - boundary - abs( gN() - N - gL() + boundary );
TwoSmin[ boundary ][ N - Nmin[ boundary ] ] = std::max( N % 2, gTwoS() - temporary );
TwoSmax[ boundary ][ N - Nmin[ boundary ] ] = std::min( boundary - abs( boundary - N ), gTwoS() + temporary );
}
}
// FCIdim & CURdim memory allocation
FCIdim = new int***[ gL() + 1 ];
CURdim = new int***[ gL() + 1 ];
for ( int boundary = 0; boundary <= gL(); boundary++ ){
FCIdim[ boundary ] = new int**[ gNmax( boundary ) - gNmin( boundary ) + 1 ];
CURdim[ boundary ] = new int**[ gNmax( boundary ) - gNmin( boundary ) + 1 ];
for ( int N = gNmin( boundary ); N <= gNmax( boundary ); N++ ){
FCIdim[ boundary ][ N - gNmin( boundary ) ] = new int*[ ( gTwoSmax( boundary, N ) - gTwoSmin( boundary, N ) ) / 2 + 1 ];
CURdim[ boundary ][ N - gNmin( boundary ) ] = new int*[ ( gTwoSmax( boundary, N ) - gTwoSmin( boundary, N ) ) / 2 + 1 ];
for ( int TwoS = gTwoSmin( boundary, N ); TwoS <= gTwoSmax( boundary, N ); TwoS += 2 ){
FCIdim[ boundary ][ N - gNmin( boundary ) ][ ( TwoS - gTwoSmin( boundary, N ) ) / 2 ] = new int[ num_irreps ];
CURdim[ boundary ][ N - gNmin( boundary ) ][ ( TwoS - gTwoSmin( boundary, N ) ) / 2 ] = new int[ num_irreps ];
}
}
}
}
CheMPS2::SyBookkeeper::~SyBookkeeper(){
for ( int boundary = 0; boundary <= gL(); boundary++ ){
for ( int N = gNmin( boundary ); N <= gNmax( boundary ); N++ ){
for ( int TwoS = gTwoSmin( boundary, N ); TwoS <= gTwoSmax( boundary, N ); TwoS += 2 ){
delete [] FCIdim[ boundary ][ N - gNmin( boundary ) ][ ( TwoS - gTwoSmin( boundary, N ) ) / 2 ];
delete [] CURdim[ boundary ][ N - gNmin( boundary ) ][ ( TwoS - gTwoSmin( boundary, N ) ) / 2 ];
}
delete [] FCIdim[ boundary ][ N - gNmin( boundary ) ];
delete [] CURdim[ boundary ][ N - gNmin( boundary ) ];
}
delete [] FCIdim[ boundary ];
delete [] CURdim[ boundary ];
}
delete [] FCIdim;
delete [] CURdim;
for ( int boundary = 0; boundary <= gL(); boundary++ ){
delete [] TwoSmin[ boundary ];
delete [] TwoSmax[ boundary ];
}
delete [] TwoSmin;
delete [] TwoSmax;
delete [] Nmin;
delete [] Nmax;
}
const CheMPS2::Problem * CheMPS2::SyBookkeeper::gProb() const{ return Prob; }
int CheMPS2::SyBookkeeper::gL() const{ return Prob->gL(); }
int CheMPS2::SyBookkeeper::gIrrep( const int orbital ) const{ return Prob->gIrrep( orbital ); }
int CheMPS2::SyBookkeeper::gTwoS() const{ return Prob->gTwoS(); }
int CheMPS2::SyBookkeeper::gN() const{ return Prob->gN(); }
int CheMPS2::SyBookkeeper::gIrrep() const{ return Prob->gIrrep(); }
int CheMPS2::SyBookkeeper::getNumberOfIrreps() const{ return num_irreps; }
int CheMPS2::SyBookkeeper::gNmin( const int boundary ) const{ return Nmin[ boundary ]; }
int CheMPS2::SyBookkeeper::gNmax( const int boundary ) const{ return Nmax[ boundary ]; }
int CheMPS2::SyBookkeeper::gTwoSmin( const int boundary, const int N) const{ return TwoSmin[ boundary ][ N - Nmin[ boundary ] ]; }
int CheMPS2::SyBookkeeper::gTwoSmax( const int boundary, const int N) const{ return TwoSmax[ boundary ][ N - Nmin[ boundary ] ]; }
int CheMPS2::SyBookkeeper::gFCIdim( const int boundary, const int N, const int TwoS, const int irrep ) const{ return gDimPrivate( FCIdim, boundary, N, TwoS, irrep ); }
int CheMPS2::SyBookkeeper::gCurrentDim( const int boundary, const int N, const int TwoS, const int irrep ) const{ return gDimPrivate( CURdim, boundary, N, TwoS, irrep ); }
void CheMPS2::SyBookkeeper::SetDim( const int boundary, const int N, const int TwoS, const int irrep, const int value ){
if ( gFCIdim( boundary, N, TwoS, irrep ) != 0 ){
CURdim[ boundary ][ N - gNmin( boundary ) ][ ( TwoS - gTwoSmin( boundary, N ) ) / 2 ][ irrep ] = value;
}
}
void CheMPS2::SyBookkeeper::fillFCIdim(){
// On the left-hand side only the trivial symmetry sector is allowed
for ( int irrep = 0; irrep < num_irreps; irrep++ ){ FCIdim[ 0 ][ 0 ][ 0 ][ irrep ] = 0; }
FCIdim[ 0 ][ 0 ][ 0 ][ 0 ] = 1;
// Fill boundaries 1 to L from left to right
fill_fci_dim_right( FCIdim, 1, gL() );
// Remember the FCI virtual dimension at the RHS
const int rhs = FCIdim[ gL() ][ 0 ][ 0 ][ gIrrep() ];
// On the right-hand side only the targeted symmetry sector is allowed
for ( int irrep = 0; irrep < num_irreps; irrep++ ){ FCIdim[ gL() ][ 0 ][ 0 ][ irrep ] = 0; }
FCIdim[ gL() ][ 0 ][ 0 ][ gIrrep() ] = std::min( 1, rhs );
// Fill boundarties 0 to L - 1 from right to left
fill_fci_dim_left( FCIdim, 0, gL() - 1 );
}
void CheMPS2::SyBookkeeper::fill_fci_dim_right( int **** storage, const int start, const int stop ){
for ( int boundary = start; boundary <= stop; boundary++ ){
for ( int N = gNmin( boundary ); N <= gNmax( boundary ); N++ ){
for ( int TwoS = gTwoSmin( boundary, N ); TwoS <= gTwoSmax( boundary, N ); TwoS += 2 ){
for ( int irrep = 0; irrep < num_irreps; irrep++ ){
const int value = std::min( CheMPS2::SYBK_dimensionCutoff,
gDimPrivate( storage, boundary - 1, N, TwoS , irrep )
+ gDimPrivate( storage, boundary - 1, N - 2, TwoS , irrep )
+ gDimPrivate( storage, boundary - 1, N - 1, TwoS + 1, Irreps::directProd( irrep, gIrrep( boundary - 1 ) ) )
+ gDimPrivate( storage, boundary - 1, N - 1, TwoS - 1, Irreps::directProd( irrep, gIrrep( boundary - 1 ) ) ) );
storage[ boundary ][ N - gNmin( boundary ) ][ ( TwoS - gTwoSmin( boundary, N ) ) / 2 ][ irrep ] = value;
}
}
}
}
}
void CheMPS2::SyBookkeeper::fill_fci_dim_left( int **** storage, const int start, const int stop ){
for ( int boundary = stop; boundary >= start; boundary-- ){
for ( int N = gNmin( boundary ); N <= gNmax( boundary ); N++ ){
for ( int TwoS = gTwoSmin( boundary, N ); TwoS <= gTwoSmax( boundary, N ); TwoS += 2 ){
for ( int irrep = 0; irrep < num_irreps; irrep++ ){
const int value = std::min( gDimPrivate( storage, boundary, N, TwoS, irrep ),
std::min( CheMPS2::SYBK_dimensionCutoff,
gDimPrivate( storage, boundary + 1, N, TwoS , irrep )
+ gDimPrivate( storage, boundary + 1, N + 2, TwoS , irrep )
+ gDimPrivate( storage, boundary + 1, N + 1, TwoS + 1, Irreps::directProd( irrep, gIrrep( boundary ) ) )
+ gDimPrivate( storage, boundary + 1, N + 1, TwoS - 1, Irreps::directProd( irrep, gIrrep( boundary ) ) ) ) );
storage[ boundary ][ N - gNmin( boundary ) ][ ( TwoS - gTwoSmin( boundary, N ) ) / 2 ][ irrep ] = value;
}
}
}
}
}
void CheMPS2::SyBookkeeper::CopyDim( int **** origin, int **** target ){
for ( int boundary = 0; boundary <= gL(); boundary++ ){
for ( int N = gNmin( boundary ); N <= gNmax( boundary ); N++ ){
for ( int TwoS = gTwoSmin( boundary, N ); TwoS <= gTwoSmax( boundary, N ); TwoS += 2 ){
for ( int irrep = 0; irrep < num_irreps; irrep++ ){
target[ boundary ][ N - gNmin( boundary ) ][ ( TwoS - gTwoSmin( boundary, N ) ) / 2 ][ irrep ]
= origin[ boundary ][ N - gNmin( boundary ) ][ ( TwoS - gTwoSmin( boundary, N ) ) / 2 ][ irrep ];
}
}
}
}
}
void CheMPS2::SyBookkeeper::ScaleCURdim( const int virtual_dim, const int start, const int stop ){
for ( int boundary = start; boundary <= stop; boundary++ ){
const int totaldim = gTotDimAtBound( boundary );
if ( totaldim > virtual_dim ){
double factor = ( 1.0 * virtual_dim ) / totaldim;
for ( int N = gNmin( boundary ); N <= gNmax( boundary ); N++ ){
for ( int TwoS = gTwoSmin( boundary, N ); TwoS <= gTwoSmax( boundary, N ); TwoS += 2 ){
for ( int irrep = 0; irrep < num_irreps; irrep++ ){
const int value = ( int )( ceil( factor * gCurrentDim( boundary, N, TwoS, irrep ) ) + 0.1 );
SetDim( boundary, N, TwoS, irrep, value );
}
}
}
}
}
}
int CheMPS2::SyBookkeeper::gDimPrivate( int **** storage, const int boundary, const int N, const int TwoS, const int irrep ) const{
if (( boundary < 0 ) || ( boundary > gL() )){ return 0; }
if (( N > gNmax( boundary ) ) || ( N < gNmin( boundary ) )){ return 0; }
if (( TwoS % 2 ) != ( gTwoSmin( boundary, N ) % 2 )){ return 0; }
if (( TwoS < gTwoSmin( boundary, N ) ) || ( TwoS > gTwoSmax( boundary, N ) )){ return 0; }
if (( irrep < 0 ) || ( irrep >= num_irreps )){ return 0; }
return storage[ boundary ][ N - gNmin( boundary ) ][ ( TwoS - gTwoSmin( boundary, N ) ) / 2 ][ irrep ];
}
int CheMPS2::SyBookkeeper::gMaxDimAtBound( const int boundary ) const{
int max_dim = 0;
for ( int N = gNmin( boundary ); N <= gNmax( boundary ); N++ ){
for ( int TwoS = gTwoSmin( boundary, N ); TwoS <= gTwoSmax( boundary, N ); TwoS += 2 ){
for ( int irrep = 0; irrep < num_irreps; irrep++ ){
const int dim = gCurrentDim( boundary, N, TwoS, irrep );
if ( dim > max_dim ){ max_dim = dim; }
}
}
}
return max_dim;
}
int CheMPS2::SyBookkeeper::gTotDimAtBound( const int boundary ) const{
int tot_dim = 0;
for ( int N = gNmin( boundary ); N <= gNmax( boundary ); N++ ){
for ( int TwoS = gTwoSmin( boundary, N ); TwoS <= gTwoSmax( boundary, N ); TwoS += 2 ){
for ( int irrep = 0; irrep < num_irreps; irrep++ ){
tot_dim += gCurrentDim( boundary, N, TwoS, irrep );
}
}
}
return tot_dim;
}
void CheMPS2::SyBookkeeper::restart( const int start, const int stop, const int virtual_dim ){
fill_fci_dim_right( CURdim, start, stop );
fill_fci_dim_left( CURdim, start, stop );
ScaleCURdim( virtual_dim, start, stop );
}
bool CheMPS2::SyBookkeeper::IsPossible() const{
return ( gCurrentDim( gL(), gN(), gTwoS(), gIrrep() ) == 1 );
}
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