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/dports/science/chemps2/CheMPS2-1.8.10/tests/
H A Dtest10.cpp.in108 for (int orb5=0; orb5<L; orb5++){ local
110 … const double difference = RDMspace[orb1 + L*(orb2 + L*(orb3 + L*(orb4 + L*(orb5 + L * orb6))))]
111 … - theDMRG->get3DM()->get_ham_index(orb1, orb2, orb3, orb4, orb5, orb6);
125 for (int orb5=0; orb5<L; orb5++){ local
127 …onst double difference = fci_diag_4rdm[orb1 + L*(orb2 + L*(orb3 + L*(orb4 + L*(orb5 + L * orb6))))]
128 … - 0.5 * dmrg_diag_4rdm[orb1 + L*(orb2 + L*(orb3 + L*(orb4 + L*(orb5 + L * orb6))))];
H A Dtest11.cpp.in118 for (int orb5=0; orb5<L; orb5++){ local
120 … const double difference = RDMspace[orb1 + L*(orb2 + L*(orb3 + L*(orb4 + L*(orb5 + L * orb6))))]
121 … - theDMRG->get3DM()->get_ham_index(orb1, orb2, orb3, orb4, orb5, orb6);
135 for (int orb5=0; orb5<L; orb5++){ local
137 …onst double difference = fci_diag_4rdm[orb1 + L*(orb2 + L*(orb3 + L*(orb4 + L*(orb5 + L * orb6))))]
138 … - 0.5 * dmrg_diag_4rdm[orb1 + L*(orb2 + L*(orb3 + L*(orb4 + L*(orb5 + L * orb6))))];
/dports/science/chemps2/CheMPS2-1.8.10/integrals/pyscf/
H A Ddebug_4rdm.py133 for orb5 in range(L):
137 …temp = FourRDM[ orb1, orb2, orb3, orb4, orb5, orb6, orb7, orb8 ] - pyscf_dm4[ orb1, orb2, orb3, or…
139 …print "4-RDM[",orb1,",",orb2,",",orb3,",",orb4,",",orb5,",",orb6,",",orb7,",",orb8,"] diff =", temp
/dports/science/chemps2/CheMPS2-1.8.10/CheMPS2/
H A DThreeDM.cpp112 const int orb5 = (( prob->gReorder() ) ? prob->gf2( cnt5 ) : cnt5 ); in set_dmrg_index() local
127 temp_disk_orbs[ 6 * private_counter + 4 ] = orb5; in set_dmrg_index()
133 elements[ orb1 + L * ( orb2 + L * ( orb3 + L * ( orb4 + L * ( orb5 + L * orb6 )))) ] = value; in set_dmrg_index()
134 elements[ orb2 + L * ( orb3 + L * ( orb1 + L * ( orb5 + L * ( orb6 + L * orb4 )))) ] = value; in set_dmrg_index()
135 elements[ orb3 + L * ( orb1 + L * ( orb2 + L * ( orb6 + L * ( orb4 + L * orb5 )))) ] = value; in set_dmrg_index()
136 elements[ orb2 + L * ( orb1 + L * ( orb3 + L * ( orb5 + L * ( orb4 + L * orb6 )))) ] = value; in set_dmrg_index()
137 elements[ orb3 + L * ( orb2 + L * ( orb1 + L * ( orb6 + L * ( orb5 + L * orb4 )))) ] = value; in set_dmrg_index()
138 elements[ orb1 + L * ( orb3 + L * ( orb2 + L * ( orb4 + L * ( orb6 + L * orb5 )))) ] = value; in set_dmrg_index()
140 elements[ orb4 + L * ( orb5 + L * ( orb6 + L * ( orb1 + L * ( orb2 + L * orb3 )))) ] = value; in set_dmrg_index()
141 elements[ orb5 + L * ( orb6 + L * ( orb4 + L * ( orb2 + L * ( orb3 + L * orb1 )))) ] = value; in set_dmrg_index()
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/dports/math/py-or-tools/or-tools-9.2/examples/data/flexible_jobshop/barnes/
H A Dparam.dat267 C:/Monaldo/fjsp/Job_Data/Hurink_Data/Text/sdata/orb5.fjs