diff --git a/meta_info/nomad_meta_info/public.nomadmetainfo.json b/meta_info/nomad_meta_info/public.nomadmetainfo.json index 878c02a0964ebfb6ec1b409bf0e1ea5704443985..51280b1f56ff76faf9efcbca376013b19858e020 100644 --- a/meta_info/nomad_meta_info/public.nomadmetainfo.json +++ b/meta_info/nomad_meta_info/public.nomadmetainfo.json @@ -555,6 +555,15 @@ "section_single_configuration_calculation" ], "units": "J" + }, { + "description": "Non-unique string identifying the used electronic structure method. It is not unique in the sense that two calculations with the same electronic_structure_method string may have not been performed with exactly the same method. The allowed strings are given in the [electronic structure method wiki page](https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/electronic-structure-method).", + "dtypeStr": "C", + "name": "electronic_structure_method", + "repeats": false, + "shape": [], + "superNames": [ + "settings_XC" + ] }, { "description": "Correlation (C) energy, using XC_functional.", "dtypeStr": "f", @@ -1766,15 +1775,6 @@ "superNames": [ "parsing_message_info" ] - }, { - "description": "Non-unique string identifying the used Post Hartree-Fock method. It is not unique in the sense that two calculations with the same post_hartree_fock_method string may have not been performed with exactly the same method. A standardized, unique identifier for Post Hartree-Fock method is still not available in this verison of Meta Info. The allowed strings are: full-CI; CCS,CCS(D), CCSD, CCSD(T), CCSDT(Q); MP2, MP3, MP4; G0W0, scGW; MCSCF,CASSCF,CASPT2,MRCISD. The list should be extended or improved in particular with respect to the multi reference or local methods. If the value is absent or '', then no post hartree_fock method has been used.", - "dtypeStr": "C", - "name": "post_hartree_fock_method", - "repeats": false, - "shape": [], - "superNames": [ - "settings_post_hartree_fock" - ] }, { "description": "Reference from the present sequence of frames (i.e., trajectory; a frame is one section_single_configuration_calculation), to the previous sequence. If not given, a start from an initial configuration is assumed.", "dtypeStr": "r", @@ -2764,7 +2764,7 @@ ] }, { "derived": true, - "description": "String identifying the exchange correlation (XC) method used for energy_XC and related quantities in standarized short form. It is built by joining the values in the following order: post_hartree_fock_method '_' XC_functional '_' self_interaction_correction_method '_' van_der_Waals_method '_' relativity_method. More details on the construction of the string are given in the [XC\\_method\\_current wiki page](https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/XC-method-current). If the method defined in this section_method is perturbative, this XC_method_current contains only the perturbative method, not the starting point (e.g. the DFT XC functional used as a starting point for a RPA perturbative calculation). In this case, the string that contains both the perturbative and starting point method is stored in XC_method.", + "description": "String identifying the exchange correlation (XC) method used for energy_XC and related quantities in standarized short form. It is built by joining the values in the following order: electronic_structure_method '_' XC_functional '_' self_interaction_correction_method '_' van_der_Waals_method '_' relativity_method. More details on the construction of the string are given in the [XC\\_method\\_current wiki page](https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/XC-method-current). If the method defined in this section_method is perturbative, this XC_method_current contains only the perturbative method, not the starting point (e.g. the DFT XC functional used as a starting point for a RPA perturbative calculation). In this case, the string that contains both the perturbative and starting point method is stored in XC_method.", "dtypeStr": "C", "name": "XC_method_current", "repeats": false,