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Searched refs:calculation_identifier (Results 1 – 7 of 7) sorted by relevance

/dports/science/ergo/ergo-3.8/source/scf/
H A Dscf.h54 std::string calculation_identifier; member
162 Options() : calculation_identifier("N/A"), in Options()
H A Dscf_utils.h72 std::string const * const calculation_identifier = 0,
302 const std::string & calculation_identifier,
H A DSCF_general.cc158 ss_id << scfopts.calculation_identifier << " - overlap matrix"; in SCF_general()
168 scfopts.calculation_identifier, in SCF_general()
307 &scfopts.calculation_identifier, in SCF_general()
339 ss_id << scfopts.calculation_identifier << " - H_core matrix"; in SCF_general()
H A Dscf_utils.cc473 std::string const * const calculation_identifier, in compute_h_core_matrix_sparse() argument
532 if ( calculation_identifier == 0 ) in compute_h_core_matrix_sparse()
541 id_ss << *calculation_identifier << " - dipole matrix X"; in compute_h_core_matrix_sparse()
559 id_ss << *calculation_identifier << " - dipole matrix Y"; in compute_h_core_matrix_sparse()
577 id_ss << *calculation_identifier << " - dipole matrix Z"; in compute_h_core_matrix_sparse()
2640 const std::string & calculation_identifier, in create_mtx_files_with_different_orderings() argument
2646 ss_id_1 << calculation_identifier << " - matrix (original ordering)"; in create_mtx_files_with_different_orderings()
2654 ss_id_2 << calculation_identifier << " - matrix (HML ordering)"; in create_mtx_files_with_different_orderings()
2671 ss_id_3 << calculation_identifier << " - matrix (Factor2 ordering)"; in create_mtx_files_with_different_orderings()
2695 ss_id_4 << calculation_identifier << " - matrix (random ordering)"; in create_mtx_files_with_different_orderings()
H A DSCF_unrestricted.cc1262 …ss_id << scfopts.calculation_identifier << " - effective Hamiltonian matrix (alpha), SCF cycle " <… in create_mtx_files_F()
1272 …ss_id << scfopts.calculation_identifier << " - effective Hamiltonian matrix (beta), SCF cycle " <<… in create_mtx_files_F()
1285 ss_id << scfopts.calculation_identifier << " - density matrix (alpha), SCF cycle " << scfIter; in create_mtx_files_D()
1295 ss_id << scfopts.calculation_identifier << " - density matrix (beta), SCF cycle " << scfIter; in create_mtx_files_D()
H A DSCF_restricted.cc1206 …ss_id << scfopts.calculation_identifier << " - effective Hamiltonian matrix, SCF cycle " << scfIte… in create_mtx_files_F()
1220 ss_id << scfopts.calculation_identifier << " - density matrix, SCF cycle " << scfIter; in create_mtx_files_D()
/dports/science/ergo/ergo-3.8/source/
H A Dergo_scripted.cc769 scf.calculation_identifier = var_get_stringSCF("calculation_identifier"); in es_run()
1695 …KW(ergo.scf_params,calculation_identifier, VAR_STRING, "N/A","String to identify the calculation… in registerInputVariables()