Searched refs:orb_j (Results 1 – 4 of 4) sorted by relevance
| /dports/science/chemps2/CheMPS2-1.8.10/CheMPS2/ |
| H A D | ThreeDM.cpp | 429 const int orb_j = jkl[ 0 ]; in fill_site() local
452 const int orb_j = L - 1 - jkl[ 1 ]; in fill_site() local
459 … const double d3 = diagram3( denT, F0tensors[orb_i][orb_k-orb_j][orb_j-1-orb_i], workmem ); in fill_site()
474 const int orb_j = jkl[ 0 ]; in fill_site() local
522 const int orb_j = jkl[ 0 ]; in fill_site() local
548 if ( orb_j < orb_k ){ in fill_site()
646 const int orb_j = jkl[ 0 ]; in fill_site() local
897 const int orb_j = jkl[ 0 ]; in fill_site() local
1226 const int orb_j = jkl[ 0 ]; in fill_site() local
1307 for ( int orb_j = 0; orb_j < orb_i; orb_j++ ){ in fill_site() local
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| H A D | DMRGoperators3RDM.cpp | 108 for ( int orb_j = 0; orb_j < boundary; orb_j++ ){ in update_3rdm_operators() local
109 for ( int orb_k = orb_j; orb_k < boundary; orb_k++ ){ in update_3rdm_operators()
112 const int cnt1 = orb_k - orb_j; in update_3rdm_operators()
116 const int own_S_jk = MPIchemps2::owner_absigma( orb_j, orb_k ); in update_3rdm_operators()
117 const int own_F_jk = MPIchemps2::owner_cdf( L, orb_j, orb_k ); in update_3rdm_operators()
141 const int orb_j = jkl[ 0 ]; in update_3rdm_operators()
146 const int cnt1 = orb_k - orb_j; in update_3rdm_operators()
203 const int own_S_jk = MPIchemps2::owner_absigma( orb_j, orb_k ); in update_3rdm_operators()
204 const int own_F_jk = MPIchemps2::owner_cdf( L, orb_j, orb_k ); in update_3rdm_operators()
284 const int orb_j = orb_k - cnt1; in allocate_3rdm_operators() local
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| /dports/science/cp2k-data/cp2k-7.1.0/src/ |
| H A D | almo_scf_optimizer.F | 6897 nblkcols_tot, nblkrows_tot, ncores, orb_i, orb_j, row, unit_nr, zero_neg_eiv local
7103 DO orb_j = 1, mo_block_sizes(row)
7107 IF (orb_i .EQ. orb_j .AND. row .EQ. col) THEN
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| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
| H A D | almo_scf_optimizer.F | 8331 nblkcols_tot, nblkrows_tot, ncores, orb_i, orb_j, row, unit_nr, zero_neg_eiv local
8537 DO orb_j = 1, mo_block_sizes(row)
8541 IF (orb_i .EQ. orb_j .AND. row .EQ. col) THEN
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