Searched refs:calculation_identifier (Results 1 – 7 of 7) sorted by relevance
/dports/science/ergo/ergo-3.8/source/scf/ |
H A D | scf.h | 54 std::string calculation_identifier; member 162 Options() : calculation_identifier("N/A"), in Options()
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H A D | scf_utils.h | 72 std::string const * const calculation_identifier = 0, 302 const std::string & calculation_identifier,
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H A D | SCF_general.cc | 158 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()
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H A D | scf_utils.cc | 473 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()
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H A D | SCF_unrestricted.cc | 1262 …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()
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H A D | SCF_restricted.cc | 1206 …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()
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/dports/science/ergo/ergo-3.8/source/ |
H A D | ergo_scripted.cc | 769 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()
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