DesignMatrix

template<typename F>
class DesignMatrix : public tadah::mlip::DesignMatrixBase

Design tadah::core::Matrix \( \Phi \) and the corresponding target vector \( \mathrm{T} \)

An aggregation matrix composed of \phi_i matrices 

Phi = | \phi_1 |
      | \phi_2 |
      | ...    |
      | \phi_N |
where N corresponds to the number of structures in a provided StructureDB.

The ordering in \( \phi_i \) 

| energy of the 1st structure
| force on the 1st atom in the x-dir
| force on the 1st atom in the y-dir
| force on the 1st atom in the z-dir
| force on the 2nd atom in the x-dir
| ...
| force on the n-th atom in the z-dir
| stress xx
| stress xy
| stress xz
| stress yy
| stress yz
| stress zz
We need to know: STRESS, FORCE

Scalling factors FWEIGHT, SWEIGHT

Default scalling:

  • Forces are scaled by 1/N_i/3 where N_i is a number of atoms in the i-th structure.

  • Stresses are scaled by 1/6.

  • Energies are scaled by 1/N_i

Template Parameters:

F – tadah::models::Function_Base child -> tadah::models::BF_Base or tadah::models::Kern_Base

Public Functions

inline DesignMatrix(F &f, const tadah::core::Context &c, tadah::mlip::memory::IMLIPWorkspaceManager &workspaceManager)

This constructor fully initialise this object.

This class is used to build a Design tadah::core::Matrix.

Usage example: 

tadah::core::Context context("tadah::core::Context");
tadah::models::BF_Linear bf(context);
DesignMatrix<LinearKernel> desmat(bf, context);

inline void refresh_context_scalars(const tadah::core::Context &c)

Refresh per-iter scalars from (possibly updated) context. Intended for HPO reinit paths where loss-weighting keys may change between iters but the DesignMatrix object is reused.

inline void build(StDescriptorsDB &st_desc_db, const StructureDB &stdb, bool wcopy)

Build design matrix from already calculated StDescriptorsDB.

Here we simply build matrix from already calculated descriptors. The vector of targets T is build from StructureDB. D2, D3 and DM calculators are not used.

template<typename DC>
inline void build(const StructureDB &stdb, Normaliser &norm, DC &dc, bool wcopy)

Calculate descriptors and build design matrix.

Public Members

ColumnLayout layout_

Per-block column layout populated at build()-time.

Empty until build() runs at least once. Consumed by Phase 5 pre-flight audit and Phase 6 per-iter health monitor.