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Searched refs:n_pc (Results 1 – 4 of 4) sorted by relevance

/dports/science/mpqc/mpqc-2.3.1/src/lib/chemistry/qc/wfn/
H A Dwfn.cc540 int n_pc = i_pc.size(); in core_hamiltonian() local
548 for (int i=0; i<n_pc; i++) { in core_hamiltonian()
651 std::vector<int> &n_pc, in set_up_charge_types() argument
656 n_pc.clear(); in set_up_charge_types()
667 else n_pc.push_back(i); in set_up_charge_types()
683 nucrep += nuc_rep_pc_pc(n_pc, n_pc, true /* i > j */); in nuclear_repulsion_energy()
690 nucrep += nuc_rep_pc_cd(n_pc, n_cd); in nuclear_repulsion_energy()
692 nucrep += nuc_rep_pc_cd(n_pc, q_cd); in nuclear_repulsion_energy()
859 nuc_rep_grad_pc_pc(g, n_pc, n_pc, true /* i > j */); in nuclear_repulsion_energy_gradient()
866 nuc_rep_grad_pc_cd(g, n_pc, n_cd); in nuclear_repulsion_energy_gradient()
[all …]
H A Dwfn.h79 std::vector<int> &n_pc,
/dports/math/libflame/libflame-5.2.0/test/src/
H A Dtest_libflame.h180 unsigned int n_pc,
201 unsigned int n_pc,
H A Dtest_libflame.c1101 unsigned int n_pc, in libfla_test_op_driver() argument
1203 for ( pci = 0; pci < n_pc; ++pci ) in libfla_test_op_driver()
1220 n_pc, pc_str[pci], in libfla_test_op_driver()
1262 unsigned int n_pc, in libfla_test_build_function_string() argument
1272 if ( n_pc > 1 ) in libfla_test_build_function_string()
1279 if ( n_pc > 1 ) in libfla_test_build_function_string()
1284 if ( n_pc > 1 ) in libfla_test_build_function_string()