1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 { "schemaId": "software-directory-modeling-espresso", "type": "object", "$schema": "http://json-schema.org/draft-04/schema#", "properties": { "version": { "enum": [ "5.1.1", "5.2.1", "5.4.0", "6.0.0" ] }, "name": { "enum": [ "espresso" ] }, "summary": { "enum": [ "Quantum Espresso" ] } }, "title": "espresso app schema" }   1 2 3 4 5 6 { "shortName": "qe", "version": "5.1.1", "name": "espresso", "summary": "Quantum Espresso" }  ## Compute Parameters¶   1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 { "title": "quantum espresso arguments schema", "schemaId": "software-directory-modeling-espresso-arguments", "additionalProperties": false, "$schema": "http://json-schema.org/draft-04/schema#", "type": "object", "properties": { "ntg": { "type": "integer", "description": "In order to allow good parallelization of the 3D FFT when the number of processors exceeds the number of FFT planes, FFTs on Kohn-Sham states are redistributed to task groups so that each group can process several wavefunctions at the same time." }, "ndiag": { "type": "integer", "description": "A further level of parallelization, independent on PW or k-point parallelization, is the parallelization of subspace diagonalization / iterative orthonormalization. Both operations required the diagonalization of arrays whose dimension is the number of Kohn-Sham states (or a small multiple of it). All such arrays are distributed block-like across the linear-algebra group, a subgroup of the pool of processors, organized in a square 2D grid. As a consequence the number of processors in the linear-algebra group is given by n2, where n is an integer; n2 must be smaller than the number of processors in the PW group. The diagonalization is then performed in parallel using standard linear algebra operations." }, "nimage": { "type": "integer", "description": "Processors can be divided into different images, each corresponding to a different self-consistent or linear-response calculation, loosely coupled to others." }, "npools": { "type": "integer", "description": "Each image can be subpartitioned into pools, each taking care of a group of k-points." }, "nband": { "type": "integer", "description": "Each pool is subpartitioned into band groups, each taking care of a group of Kohn-Sham orbitals (also called bands, or wavefunctions)." } } } 
 1 2 3 4 5 { "ntg": 1, "npools": 1, "nband": 1 }