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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 <sys/time.h>
#include <assert.h>
#include "DMRG.h"
#include "MPIchemps2.h"
#include "Special.h"
void CheMPS2::DMRG::update_safe_3rdm_operators(const int boundary){
/*
indices 0 <= j <= k <= l < boundary
tensor_3rdm[ boundary - 1 == index ][ k - j ][ l - k ][ boundary - 1 - l ]
**************************
* anni / anni / anni *
**************************
1/ j == k == l is forbidden ( no three annihilators on the same site )
2/ if j == k, J1 must be zero ( Sigma_J1 does not exist then )
3/ if k == l, J2 must be 1/2
tensor_3rdm_a_J0_doublet --> j <= k < l & j < k == l ( or NOT j == k == l )
tensor_3rdm_a_J1_doublet --> j < k <= l
tensor_3rdm_a_J1_quartet --> j < k < l
**************************
* anni / anni / crea *
**************************
1/ j <= k < l is allowed ( k == l is part of tensor_3rdm_c )
2/ if j == k, J1 must be zero ( Sigma_J1 does not exist then )
tensor_3rdm_b_J0_doublet --> j <= k < l
tensor_3rdm_b_J1_doublet --> j < k < l
tensor_3rdm_b_J1_quartet --> j < k < l
**************************
* anni / crea / anni *
**************************
1/ j == k == l is forbidden ( j == k == l is part of tensor_3rdm_d )
tensor_3rdm_c_J0_doublet --> j <= k < l & j < k == l ( or NOT j == k == l )
tensor_3rdm_c_J1_doublet --> j <= k < l & j < k == l ( or NOT j == k == l )
tensor_3rdm_c_J1_quartet --> j <= k < l & j < k == l ( or NOT j == k == l )
**************************
* crea / anni / anni *
**************************
1/ j <= k <= l is allowed
2/ if k == l, J2 must be 1/2
tensor_3rdm_d_J0_doublet --> j <= k <= l
tensor_3rdm_d_J1_doublet --> j <= k <= l
tensor_3rdm_d_J1_quartet --> j <= k < l
*/
allocate_3rdm_operators( boundary );
update_3rdm_operators( boundary );
if ( boundary >= 2 ){ delete_3rdm_operators( boundary - 1 ); }
}
void CheMPS2::DMRG::update_3rdm_operators(const int boundary){
struct timeval start, end;
gettimeofday(&start, NULL);
const int index = boundary - 1;
const int dimL = denBK->gMaxDimAtBound(boundary-1);
const int dimR = denBK->gMaxDimAtBound(boundary);
#ifdef CHEMPS2_MPI_COMPILATION
const int MPIRANK = MPIchemps2::mpi_rank();
#endif
#pragma omp parallel
{
double * workmem = new double[dimL*dimR];
#ifdef CHEMPS2_MPI_COMPILATION //######( loop j<=k<=l MPI )######//
/* Strategy for MPI:
- outer loop is (j,k)
- everyone has a temporary duplicate of S_jk and F_jk
*/
for ( int orb_j = 0; orb_j < boundary; orb_j++ ){
for ( int orb_k = orb_j; orb_k < boundary; orb_k++ ){
const int irrjk = Irreps::directProd( denBK->gIrrep( orb_j ), denBK->gIrrep( orb_k ) );
const int cnt1 = orb_k - orb_j;
#pragma omp single
if ( orb_k < index-1 ){ // All processes own Fx/Sx[ index - 1 ][ k - j ][ index - 1 - k == 0 ]
const int own_S_jk = MPIchemps2::owner_absigma( orb_j, orb_k );
const int own_F_jk = MPIchemps2::owner_cdf( L, orb_j, orb_k );
if ( MPIRANK != own_F_jk ){ F0tensors[index-1][cnt1][index-orb_k-1] = new TensorF0( index, irrjk, true, denBK );
F1tensors[index-1][cnt1][index-orb_k-1] = new TensorF1( index, irrjk, true, denBK ); }
if ( MPIRANK != own_S_jk ){ S0tensors[index-1][cnt1][index-orb_k-1] = new TensorS0( index, irrjk, true, denBK );
if ( cnt1 > 0 ){ S1tensors[index-1][cnt1][index-orb_k-1] = new TensorS1( index, irrjk, true, denBK ); }}
MPIchemps2::broadcast_tensor( F0tensors[index-1][cnt1][index-orb_k-1], own_F_jk );
MPIchemps2::broadcast_tensor( F1tensors[index-1][cnt1][index-orb_k-1], own_F_jk );
MPIchemps2::broadcast_tensor( S0tensors[index-1][cnt1][index-orb_k-1], own_S_jk );
if ( cnt1 > 0 ){ MPIchemps2::broadcast_tensor( S1tensors[index-1][cnt1][index-orb_k-1], own_S_jk ); }
}
#pragma omp for schedule(dynamic)
for ( int orb_l = orb_k; orb_l < boundary; orb_l++ ){
if ( MPIchemps2::owner_3rdm_diagram( L, orb_j, orb_k, orb_l ) == MPIRANK ){
const int cnt2 = orb_l - orb_k;
const int cnt3 = index - orb_l;
#else //######( loop j<=k<=l MPI )######//
const int upperbound = (boundary*(boundary+1)*(boundary+2))/6;
int jkl[] = { 0, 0, 0 };
#pragma omp for schedule(static)
for ( int global = 0; global < upperbound; global++ ){
Special::invert_triangle_three( global, jkl );
const int orb_j = jkl[ 0 ];
const int orb_k = jkl[ 1 ];
const int orb_l = jkl[ 2 ];
const int recalculate_global = orb_j + (orb_k*(orb_k+1))/2 + (orb_l*(orb_l+1)*(orb_l+2))/6;
assert( global == recalculate_global );
const int cnt1 = orb_k - orb_j;
const int cnt2 = orb_l - orb_k;
const int cnt3 = index - orb_l;
#endif //######( loop j<=k<=l MPI )######//
/* PERFORM THE UPDATES */
if ( cnt3 == 0 ){ // Create tensors
if ( cnt2 > 0 ){
tensor_3rdm_a_J0_doublet[index][cnt1][cnt2][0]->a1(S0tensors[index-1][cnt1][cnt2-1], MPS[index], workmem);
if (cnt1>0){ tensor_3rdm_a_J1_doublet[index][cnt1][cnt2][0]->a1(S1tensors[index-1][cnt1][cnt2-1], MPS[index], workmem);
tensor_3rdm_a_J1_quartet[index][cnt1][cnt2][0]->a1(S1tensors[index-1][cnt1][cnt2-1], MPS[index], workmem); }
tensor_3rdm_b_J0_doublet[index][cnt1][cnt2][0]->b1(S0tensors[index-1][cnt1][cnt2-1], MPS[index], workmem);
if (cnt1>0){ tensor_3rdm_b_J1_doublet[index][cnt1][cnt2][0]->b1(S1tensors[index-1][cnt1][cnt2-1], MPS[index], workmem);
tensor_3rdm_b_J1_quartet[index][cnt1][cnt2][0]->b1(S1tensors[index-1][cnt1][cnt2-1], MPS[index], workmem); }
tensor_3rdm_c_J0_doublet[index][cnt1][cnt2][0]->c1(F0tensors[index-1][cnt1][cnt2-1], MPS[index], workmem);
tensor_3rdm_c_J1_doublet[index][cnt1][cnt2][0]->c1(F1tensors[index-1][cnt1][cnt2-1], MPS[index], workmem);
tensor_3rdm_c_J1_quartet[index][cnt1][cnt2][0]->c1(F1tensors[index-1][cnt1][cnt2-1], MPS[index], workmem);
tensor_3rdm_d_J0_doublet[index][cnt1][cnt2][0]->d1(F0tensors[index-1][cnt1][cnt2-1], MPS[index], workmem);
tensor_3rdm_d_J1_doublet[index][cnt1][cnt2][0]->d1(F1tensors[index-1][cnt1][cnt2-1], MPS[index], workmem);
tensor_3rdm_d_J1_quartet[index][cnt1][cnt2][0]->d1(F1tensors[index-1][cnt1][cnt2-1], MPS[index], workmem);
} else {
if ( cnt1 > 0 ){
tensor_3rdm_a_J0_doublet[index][cnt1][0][0]->extra2(Ltensors[index-1][cnt1-1], MPS[index], workmem);
tensor_3rdm_a_J1_doublet[index][cnt1][0][0]->extra2(Ltensors[index-1][cnt1-1], MPS[index], workmem);
tensor_3rdm_c_J0_doublet[index][cnt1][0][0]->extra4(Ltensors[index-1][cnt1-1], MPS[index], workmem);
tensor_3rdm_c_J1_doublet[index][cnt1][0][0]->extra4(Ltensors[index-1][cnt1-1], MPS[index], workmem);
tensor_3rdm_c_J1_quartet[index][cnt1][0][0]->extra4(Ltensors[index-1][cnt1-1], MPS[index], workmem);
tensor_3rdm_d_J0_doublet[index][cnt1][0][0]->extra3(Ltensors[index-1][cnt1-1], MPS[index], workmem);
tensor_3rdm_d_J1_doublet[index][cnt1][0][0]->extra3(Ltensors[index-1][cnt1-1], MPS[index], workmem);
} else {
tensor_3rdm_d_J0_doublet[index][0][0][0]->extra1(MPS[index]);
tensor_3rdm_d_J1_doublet[index][0][0][0]->extra1(MPS[index]);
}
}
} else { // Update tensors
if (cnt1+cnt2>0){ tensor_3rdm_a_J0_doublet[index][cnt1][cnt2][cnt3]->update(tensor_3rdm_a_J0_doublet[index-1][cnt1][cnt2][cnt3-1], MPS[index], MPS[index], workmem); }
if (cnt1>0) { tensor_3rdm_a_J1_doublet[index][cnt1][cnt2][cnt3]->update(tensor_3rdm_a_J1_doublet[index-1][cnt1][cnt2][cnt3-1], MPS[index], MPS[index], workmem); }
if (cnt1*cnt2>0){ tensor_3rdm_a_J1_quartet[index][cnt1][cnt2][cnt3]->update(tensor_3rdm_a_J1_quartet[index-1][cnt1][cnt2][cnt3-1], MPS[index], MPS[index], workmem); }
if (cnt2>0) { tensor_3rdm_b_J0_doublet[index][cnt1][cnt2][cnt3]->update(tensor_3rdm_b_J0_doublet[index-1][cnt1][cnt2][cnt3-1], MPS[index], MPS[index], workmem); }
if (cnt1*cnt2>0){ tensor_3rdm_b_J1_doublet[index][cnt1][cnt2][cnt3]->update(tensor_3rdm_b_J1_doublet[index-1][cnt1][cnt2][cnt3-1], MPS[index], MPS[index], workmem); }
if (cnt1*cnt2>0){ tensor_3rdm_b_J1_quartet[index][cnt1][cnt2][cnt3]->update(tensor_3rdm_b_J1_quartet[index-1][cnt1][cnt2][cnt3-1], MPS[index], MPS[index], workmem); }
if (cnt1+cnt2>0){ tensor_3rdm_c_J0_doublet[index][cnt1][cnt2][cnt3]->update(tensor_3rdm_c_J0_doublet[index-1][cnt1][cnt2][cnt3-1], MPS[index], MPS[index], workmem); }
if (cnt1+cnt2>0){ tensor_3rdm_c_J1_doublet[index][cnt1][cnt2][cnt3]->update(tensor_3rdm_c_J1_doublet[index-1][cnt1][cnt2][cnt3-1], MPS[index], MPS[index], workmem); }
if (cnt1+cnt2>0){ tensor_3rdm_c_J1_quartet[index][cnt1][cnt2][cnt3]->update(tensor_3rdm_c_J1_quartet[index-1][cnt1][cnt2][cnt3-1], MPS[index], MPS[index], workmem); }
tensor_3rdm_d_J0_doublet[index][cnt1][cnt2][cnt3]->update(tensor_3rdm_d_J0_doublet[index-1][cnt1][cnt2][cnt3-1], MPS[index], MPS[index], workmem);
tensor_3rdm_d_J1_doublet[index][cnt1][cnt2][cnt3]->update(tensor_3rdm_d_J1_doublet[index-1][cnt1][cnt2][cnt3-1], MPS[index], MPS[index], workmem);
if (cnt2>0) { tensor_3rdm_d_J1_quartet[index][cnt1][cnt2][cnt3]->update(tensor_3rdm_d_J1_quartet[index-1][cnt1][cnt2][cnt3-1], MPS[index], MPS[index], workmem); }
}
#ifdef CHEMPS2_MPI_COMPILATION //######( close loop j<=k<=l MPI )######//
}
}
#pragma omp single
if ( orb_k < index - 1 ){ // All processes own Fx/Sx[ index - 1 ][ k - j ][ index - 1 - k == 0 ]
const int own_S_jk = MPIchemps2::owner_absigma( orb_j, orb_k );
const int own_F_jk = MPIchemps2::owner_cdf( L, orb_j, orb_k );
if ( MPIRANK != own_F_jk ){ delete F0tensors[index-1][cnt1][index-orb_k-1]; F0tensors[index-1][cnt1][index-orb_k-1] = NULL;
delete F1tensors[index-1][cnt1][index-orb_k-1]; F1tensors[index-1][cnt1][index-orb_k-1] = NULL; }
if ( MPIRANK != own_S_jk ){ delete S0tensors[index-1][cnt1][index-orb_k-1]; S0tensors[index-1][cnt1][index-orb_k-1] = NULL;
if ( cnt1 > 0 ){ delete S1tensors[index-1][cnt1][index-orb_k-1]; S1tensors[index-1][cnt1][index-orb_k-1] = NULL; }}
}
}
}
#else //######( close loop j<=k<=l MPI )######//
}
#endif //######( close loop j<=k<=l MPI )######//
delete [] workmem;
}
gettimeofday(&end, NULL);
timings[ CHEMPS2_TIME_TENS_CALC ] += (end.tv_sec - start.tv_sec) + 1e-6 * (end.tv_usec - start.tv_usec);
}
void CheMPS2::DMRG::allocate_3rdm_operators(const int boundary){
struct timeval start, end;
gettimeofday(&start, NULL);
#ifdef CHEMPS2_MPI_COMPILATION
const int MPIRANK = MPIchemps2::mpi_rank();
#endif
const int index = boundary - 1;
tensor_3rdm_a_J0_doublet[ index ] = new Tensor3RDM***[ boundary ];
tensor_3rdm_a_J1_doublet[ index ] = new Tensor3RDM***[ boundary ];
tensor_3rdm_a_J1_quartet[ index ] = new Tensor3RDM***[ boundary ];
tensor_3rdm_b_J0_doublet[ index ] = new Tensor3RDM***[ boundary ];
tensor_3rdm_b_J1_doublet[ index ] = new Tensor3RDM***[ boundary ];
tensor_3rdm_b_J1_quartet[ index ] = new Tensor3RDM***[ boundary ];
tensor_3rdm_c_J0_doublet[ index ] = new Tensor3RDM***[ boundary ];
tensor_3rdm_c_J1_doublet[ index ] = new Tensor3RDM***[ boundary ];
tensor_3rdm_c_J1_quartet[ index ] = new Tensor3RDM***[ boundary ];
tensor_3rdm_d_J0_doublet[ index ] = new Tensor3RDM***[ boundary ];
tensor_3rdm_d_J1_doublet[ index ] = new Tensor3RDM***[ boundary ];
tensor_3rdm_d_J1_quartet[ index ] = new Tensor3RDM***[ boundary ];
for ( int cnt1 = 0; cnt1 < boundary; cnt1++ ){ // cnt1 = k - j < boundary
tensor_3rdm_a_J0_doublet[ index ][ cnt1 ] = new Tensor3RDM**[ boundary - cnt1 ];
tensor_3rdm_a_J1_doublet[ index ][ cnt1 ] = new Tensor3RDM**[ boundary - cnt1 ];
tensor_3rdm_a_J1_quartet[ index ][ cnt1 ] = new Tensor3RDM**[ boundary - cnt1 ];
tensor_3rdm_b_J0_doublet[ index ][ cnt1 ] = new Tensor3RDM**[ boundary - cnt1 ];
tensor_3rdm_b_J1_doublet[ index ][ cnt1 ] = new Tensor3RDM**[ boundary - cnt1 ];
tensor_3rdm_b_J1_quartet[ index ][ cnt1 ] = new Tensor3RDM**[ boundary - cnt1 ];
tensor_3rdm_c_J0_doublet[ index ][ cnt1 ] = new Tensor3RDM**[ boundary - cnt1 ];
tensor_3rdm_c_J1_doublet[ index ][ cnt1 ] = new Tensor3RDM**[ boundary - cnt1 ];
tensor_3rdm_c_J1_quartet[ index ][ cnt1 ] = new Tensor3RDM**[ boundary - cnt1 ];
tensor_3rdm_d_J0_doublet[ index ][ cnt1 ] = new Tensor3RDM**[ boundary - cnt1 ];
tensor_3rdm_d_J1_doublet[ index ][ cnt1 ] = new Tensor3RDM**[ boundary - cnt1 ];
tensor_3rdm_d_J1_quartet[ index ][ cnt1 ] = new Tensor3RDM**[ boundary - cnt1 ];
for ( int cnt2 = 0; cnt2 < boundary - cnt1; cnt2++ ){ // cnt2 = l - k < boundary - k = boundary - cnt1 - j <= boundary - cnt1
tensor_3rdm_a_J0_doublet[ index ][ cnt1 ][ cnt2 ] = new Tensor3RDM*[ boundary - cnt1 - cnt2 ];
tensor_3rdm_a_J1_doublet[ index ][ cnt1 ][ cnt2 ] = new Tensor3RDM*[ boundary - cnt1 - cnt2 ];
tensor_3rdm_a_J1_quartet[ index ][ cnt1 ][ cnt2 ] = new Tensor3RDM*[ boundary - cnt1 - cnt2 ];
tensor_3rdm_b_J0_doublet[ index ][ cnt1 ][ cnt2 ] = new Tensor3RDM*[ boundary - cnt1 - cnt2 ];
tensor_3rdm_b_J1_doublet[ index ][ cnt1 ][ cnt2 ] = new Tensor3RDM*[ boundary - cnt1 - cnt2 ];
tensor_3rdm_b_J1_quartet[ index ][ cnt1 ][ cnt2 ] = new Tensor3RDM*[ boundary - cnt1 - cnt2 ];
tensor_3rdm_c_J0_doublet[ index ][ cnt1 ][ cnt2 ] = new Tensor3RDM*[ boundary - cnt1 - cnt2 ];
tensor_3rdm_c_J1_doublet[ index ][ cnt1 ][ cnt2 ] = new Tensor3RDM*[ boundary - cnt1 - cnt2 ];
tensor_3rdm_c_J1_quartet[ index ][ cnt1 ][ cnt2 ] = new Tensor3RDM*[ boundary - cnt1 - cnt2 ];
tensor_3rdm_d_J0_doublet[ index ][ cnt1 ][ cnt2 ] = new Tensor3RDM*[ boundary - cnt1 - cnt2 ];
tensor_3rdm_d_J1_doublet[ index ][ cnt1 ][ cnt2 ] = new Tensor3RDM*[ boundary - cnt1 - cnt2 ];
tensor_3rdm_d_J1_quartet[ index ][ cnt1 ][ cnt2 ] = new Tensor3RDM*[ boundary - cnt1 - cnt2 ];
for ( int cnt3 = 0; cnt3 < boundary - cnt1 - cnt2; cnt3++ ){ // cnt3 = boundary - 1 - l < boundary - ( l - k ) - ( k - j ) = boundary - cnt1 - cnt2
const int orb_l = boundary - 1 - cnt3;
const int orb_k = orb_l - cnt2;
const int orb_j = orb_k - cnt1;
const int irr = Irreps::directProd( Irreps::directProd( denBK->gIrrep( orb_j ), denBK->gIrrep( orb_k ) ), denBK->gIrrep( orb_l ) );
#ifdef CHEMPS2_MPI_COMPILATION
if ( MPIchemps2::owner_3rdm_diagram( L, orb_j, orb_k, orb_l ) == MPIRANK ){
#endif
tensor_3rdm_a_J0_doublet[index][cnt1][cnt2][cnt3] = (cnt1+cnt2>0) ? new Tensor3RDM(boundary, 0, 1, 3, irr, true, denBK) : NULL; // NOT j == k == l
tensor_3rdm_a_J1_doublet[index][cnt1][cnt2][cnt3] = (cnt1>0) ? new Tensor3RDM(boundary, 2, 1, 3, irr, true, denBK) : NULL; // j < k <= l
tensor_3rdm_a_J1_quartet[index][cnt1][cnt2][cnt3] = (cnt1*cnt2>0) ? new Tensor3RDM(boundary, 2, 3, 3, irr, true, denBK) : NULL; // j < k < l
tensor_3rdm_b_J0_doublet[index][cnt1][cnt2][cnt3] = (cnt2>0) ? new Tensor3RDM(boundary, 0, 1, 1, irr, true, denBK) : NULL; // j <= k < l
tensor_3rdm_b_J1_doublet[index][cnt1][cnt2][cnt3] = (cnt1*cnt2>0) ? new Tensor3RDM(boundary, 2, 1, 1, irr, true, denBK) : NULL; // j < k < l
tensor_3rdm_b_J1_quartet[index][cnt1][cnt2][cnt3] = (cnt1*cnt2>0) ? new Tensor3RDM(boundary, 2, 3, 1, irr, true, denBK) : NULL; // j < k < l
tensor_3rdm_c_J0_doublet[index][cnt1][cnt2][cnt3] = (cnt1+cnt2>0) ? new Tensor3RDM(boundary, 0, 1, 1, irr, true, denBK) : NULL; // NOT j == k == l
tensor_3rdm_c_J1_doublet[index][cnt1][cnt2][cnt3] = (cnt1+cnt2>0) ? new Tensor3RDM(boundary, 2, 1, 1, irr, true, denBK) : NULL; // NOT j == k == l
tensor_3rdm_c_J1_quartet[index][cnt1][cnt2][cnt3] = (cnt1+cnt2>0) ? new Tensor3RDM(boundary, 2, 3, 1, irr, true, denBK) : NULL; // NOT j == k == l
tensor_3rdm_d_J0_doublet[index][cnt1][cnt2][cnt3] = new Tensor3RDM(boundary, 0, 1, 1, irr, false, denBK); // j <= k <= l
tensor_3rdm_d_J1_doublet[index][cnt1][cnt2][cnt3] = new Tensor3RDM(boundary, 2, 1, 1, irr, false, denBK); // j <= k <= l
tensor_3rdm_d_J1_quartet[index][cnt1][cnt2][cnt3] = (cnt2>0) ? new Tensor3RDM(boundary, 2, 3, 1, irr, false, denBK) : NULL; // j <= k < l
#ifdef CHEMPS2_MPI_COMPILATION
} else {
tensor_3rdm_a_J0_doublet[index][cnt1][cnt2][cnt3] = NULL;
tensor_3rdm_a_J1_doublet[index][cnt1][cnt2][cnt3] = NULL;
tensor_3rdm_a_J1_quartet[index][cnt1][cnt2][cnt3] = NULL;
tensor_3rdm_b_J0_doublet[index][cnt1][cnt2][cnt3] = NULL;
tensor_3rdm_b_J1_doublet[index][cnt1][cnt2][cnt3] = NULL;
tensor_3rdm_b_J1_quartet[index][cnt1][cnt2][cnt3] = NULL;
tensor_3rdm_c_J0_doublet[index][cnt1][cnt2][cnt3] = NULL;
tensor_3rdm_c_J1_doublet[index][cnt1][cnt2][cnt3] = NULL;
tensor_3rdm_c_J1_quartet[index][cnt1][cnt2][cnt3] = NULL;
tensor_3rdm_d_J0_doublet[index][cnt1][cnt2][cnt3] = NULL;
tensor_3rdm_d_J1_doublet[index][cnt1][cnt2][cnt3] = NULL;
tensor_3rdm_d_J1_quartet[index][cnt1][cnt2][cnt3] = NULL;
}
#endif
}
}
}
gettimeofday(&end, NULL);
timings[ CHEMPS2_TIME_TENS_ALLOC ] += (end.tv_sec - start.tv_sec) + 1e-6 * (end.tv_usec - start.tv_usec);
}
void CheMPS2::DMRG::delete_3rdm_operators(const int boundary){
struct timeval start, end;
gettimeofday(&start, NULL);
#ifdef CHEMPS2_MPI_COMPILATION
const int MPIRANK = MPIchemps2::mpi_rank();
#endif
const int index = boundary - 1;
for ( int cnt1 = 0; cnt1 < boundary; cnt1++ ){ // cnt1 = k - j < boundary
for ( int cnt2 = 0; cnt2 < boundary - cnt1; cnt2++ ){ // cnt2 = l - k < boundary - k = boundary - cnt1 - j <= boundary - cnt1
for ( int cnt3 = 0; cnt3 < boundary - cnt1 - cnt2; cnt3++ ){ // cnt3 = boundary - 1 - l < boundary - ( l - k ) - ( k - j ) = boundary - cnt1 - cnt2
const int orb_l = boundary - 1 - cnt3;
const int orb_k = orb_l - cnt2;
const int orb_j = orb_k - cnt1;
#ifdef CHEMPS2_MPI_COMPILATION
if ( MPIchemps2::owner_3rdm_diagram( L, orb_j, orb_k, orb_l ) == MPIRANK )
#endif
{
if (cnt1+cnt2>0){ delete tensor_3rdm_a_J0_doublet[index][cnt1][cnt2][cnt3]; }
if (cnt1>0) { delete tensor_3rdm_a_J1_doublet[index][cnt1][cnt2][cnt3]; }
if (cnt1*cnt2>0){ delete tensor_3rdm_a_J1_quartet[index][cnt1][cnt2][cnt3]; }
if (cnt2>0) { delete tensor_3rdm_b_J0_doublet[index][cnt1][cnt2][cnt3]; }
if (cnt1*cnt2>0){ delete tensor_3rdm_b_J1_doublet[index][cnt1][cnt2][cnt3]; }
if (cnt1*cnt2>0){ delete tensor_3rdm_b_J1_quartet[index][cnt1][cnt2][cnt3]; }
if (cnt1+cnt2>0){ delete tensor_3rdm_c_J0_doublet[index][cnt1][cnt2][cnt3]; }
if (cnt1+cnt2>0){ delete tensor_3rdm_c_J1_doublet[index][cnt1][cnt2][cnt3]; }
if (cnt1+cnt2>0){ delete tensor_3rdm_c_J1_quartet[index][cnt1][cnt2][cnt3]; }
delete tensor_3rdm_d_J0_doublet[index][cnt1][cnt2][cnt3];
delete tensor_3rdm_d_J1_doublet[index][cnt1][cnt2][cnt3];
if (cnt2>0) { delete tensor_3rdm_d_J1_quartet[index][cnt1][cnt2][cnt3]; }
}
}
delete [] tensor_3rdm_a_J0_doublet[ index ][ cnt1 ][ cnt2 ];
delete [] tensor_3rdm_a_J1_doublet[ index ][ cnt1 ][ cnt2 ];
delete [] tensor_3rdm_a_J1_quartet[ index ][ cnt1 ][ cnt2 ];
delete [] tensor_3rdm_b_J0_doublet[ index ][ cnt1 ][ cnt2 ];
delete [] tensor_3rdm_b_J1_doublet[ index ][ cnt1 ][ cnt2 ];
delete [] tensor_3rdm_b_J1_quartet[ index ][ cnt1 ][ cnt2 ];
delete [] tensor_3rdm_c_J0_doublet[ index ][ cnt1 ][ cnt2 ];
delete [] tensor_3rdm_c_J1_doublet[ index ][ cnt1 ][ cnt2 ];
delete [] tensor_3rdm_c_J1_quartet[ index ][ cnt1 ][ cnt2 ];
delete [] tensor_3rdm_d_J0_doublet[ index ][ cnt1 ][ cnt2 ];
delete [] tensor_3rdm_d_J1_doublet[ index ][ cnt1 ][ cnt2 ];
delete [] tensor_3rdm_d_J1_quartet[ index ][ cnt1 ][ cnt2 ];
}
delete [] tensor_3rdm_a_J0_doublet[ index ][ cnt1 ];
delete [] tensor_3rdm_a_J1_doublet[ index ][ cnt1 ];
delete [] tensor_3rdm_a_J1_quartet[ index ][ cnt1 ];
delete [] tensor_3rdm_b_J0_doublet[ index ][ cnt1 ];
delete [] tensor_3rdm_b_J1_doublet[ index ][ cnt1 ];
delete [] tensor_3rdm_b_J1_quartet[ index ][ cnt1 ];
delete [] tensor_3rdm_c_J0_doublet[ index ][ cnt1 ];
delete [] tensor_3rdm_c_J1_doublet[ index ][ cnt1 ];
delete [] tensor_3rdm_c_J1_quartet[ index ][ cnt1 ];
delete [] tensor_3rdm_d_J0_doublet[ index ][ cnt1 ];
delete [] tensor_3rdm_d_J1_doublet[ index ][ cnt1 ];
delete [] tensor_3rdm_d_J1_quartet[ index ][ cnt1 ];
}
delete [] tensor_3rdm_a_J0_doublet[ index ];
delete [] tensor_3rdm_a_J1_doublet[ index ];
delete [] tensor_3rdm_a_J1_quartet[ index ];
delete [] tensor_3rdm_b_J0_doublet[ index ];
delete [] tensor_3rdm_b_J1_doublet[ index ];
delete [] tensor_3rdm_b_J1_quartet[ index ];
delete [] tensor_3rdm_c_J0_doublet[ index ];
delete [] tensor_3rdm_c_J1_doublet[ index ];
delete [] tensor_3rdm_c_J1_quartet[ index ];
delete [] tensor_3rdm_d_J0_doublet[ index ];
delete [] tensor_3rdm_d_J1_doublet[ index ];
delete [] tensor_3rdm_d_J1_quartet[ index ];
gettimeofday(&end, NULL);
timings[ CHEMPS2_TIME_TENS_FREE ] += (end.tv_sec - start.tv_sec) + 1e-6 * (end.tv_usec - start.tv_usec);
}
void CheMPS2::DMRG::update_correlations_tensors(const int siteindex){
struct timeval start, end;
const int dimL = denBK->gMaxDimAtBound(siteindex-1);
const int dimR = denBK->gMaxDimAtBound(siteindex);
double * workmemLR = new double[dimL*dimR];
for ( int previousindex = 0; previousindex < siteindex-1; previousindex++ ){
gettimeofday(&start, NULL);
TensorGYZ * newG = new TensorGYZ(siteindex, 'G', denBK);
TensorGYZ * newY = new TensorGYZ(siteindex, 'Y', denBK);
TensorGYZ * newZ = new TensorGYZ(siteindex, 'Z', denBK);
TensorKM * newK = new TensorKM( siteindex, 'K', denBK->gIrrep(previousindex), denBK );
TensorKM * newM = new TensorKM( siteindex, 'M', denBK->gIrrep(previousindex), denBK );
gettimeofday(&end, NULL);
timings[ CHEMPS2_TIME_TENS_ALLOC ] += (end.tv_sec - start.tv_sec) + 1e-6 * (end.tv_usec - start.tv_usec);
gettimeofday(&start, NULL);
newG->update(Gtensors[previousindex], MPS[siteindex-1], MPS[siteindex-1], workmemLR);
newY->update(Ytensors[previousindex], MPS[siteindex-1], MPS[siteindex-1], workmemLR);
newZ->update(Ztensors[previousindex], MPS[siteindex-1], MPS[siteindex-1], workmemLR);
newK->update(Ktensors[previousindex], MPS[siteindex-1], MPS[siteindex-1], workmemLR);
newM->update(Mtensors[previousindex], MPS[siteindex-1], MPS[siteindex-1], workmemLR);
gettimeofday(&end, NULL);
timings[ CHEMPS2_TIME_TENS_CALC ] += (end.tv_sec - start.tv_sec) + 1e-6 * (end.tv_usec - start.tv_usec);
gettimeofday(&start, NULL);
delete Gtensors[previousindex];
delete Ytensors[previousindex];
delete Ztensors[previousindex];
delete Ktensors[previousindex];
delete Mtensors[previousindex];
gettimeofday(&end, NULL);
timings[ CHEMPS2_TIME_TENS_FREE ] += (end.tv_sec - start.tv_sec) + 1e-6 * (end.tv_usec - start.tv_usec);
Gtensors[previousindex] = newG;
Ytensors[previousindex] = newY;
Ztensors[previousindex] = newZ;
Ktensors[previousindex] = newK;
Mtensors[previousindex] = newM;
}
delete [] workmemLR;
gettimeofday(&start, NULL);
Gtensors[siteindex-1] = new TensorGYZ(siteindex, 'G', denBK);
Ytensors[siteindex-1] = new TensorGYZ(siteindex, 'Y', denBK);
Ztensors[siteindex-1] = new TensorGYZ(siteindex, 'Z', denBK);
Ktensors[siteindex-1] = new TensorKM( siteindex, 'K', denBK->gIrrep(siteindex-1), denBK );
Mtensors[siteindex-1] = new TensorKM( siteindex, 'M', denBK->gIrrep(siteindex-1), denBK );
gettimeofday(&end, NULL);
timings[ CHEMPS2_TIME_TENS_ALLOC ] += (end.tv_sec - start.tv_sec) + 1e-6 * (end.tv_usec - start.tv_usec);
gettimeofday(&start, NULL);
Gtensors[siteindex-1]->construct(MPS[siteindex-1]);
Ytensors[siteindex-1]->construct(MPS[siteindex-1]);
Ztensors[siteindex-1]->construct(MPS[siteindex-1]);
Ktensors[siteindex-1]->construct(MPS[siteindex-1]);
Mtensors[siteindex-1]->construct(MPS[siteindex-1]);
gettimeofday(&end, NULL);
timings[ CHEMPS2_TIME_TENS_CALC ] += (end.tv_sec - start.tv_sec) + 1e-6 * (end.tv_usec - start.tv_usec);
}
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