Here is a list of all modules:
Density | Computes electron density in real space, (exchange correlation energy) for transforming to CP_Rho_GSpacePlane which will utilize CP_Rho_GHartExt and CP_Rho_RHartExt (Hartree and external energies) |
LargeSparse | Extension module to support QM/MM computations by using a dual grid interpolation scheme between the small box (QM) and large box (MM) scheme |
GSpaceState | The electronic structure is loaded in Fourier space (referred to as GSpace), tranformed to RealSpaceState and updated each step |
Particle | Compute kinetic energy of the non-interacting electrons and non-local forces based on the particle view of the system, triggered by GSpaceState and overlaps with those computations when possible |
RealSpaceState | Handles electronic structure in real space, creates input for Density computation in CP_RhoRealSpacePlane |
Mapping Framework | All array objects in OpenAtom are mapped onto the physical processor grid based on heuristics about their interaction patterns, each array has its own CkArrayMap, generally based on MapTable array indexed by the CkArray indices to map each index onto the preferred processor element |
piny_vars | Defining all Charm++ readonly variables for PINY physics |
startup | The Main of CPAIMD, it calls all the init functions |
proxy_vars | Defining all the Charm++ readonly variables, which include proxies |
Uber | Ubers provide a multidimensional collection of CkArray proxies such that a complete instance of all objects necessary for a simulation are accessible at each unique tuple of indices |
Ortho | The Ortho object is basically used to accept the rows of the "S" matrix, use the orthoTransform subroutine to obtain the "T" matrix, and send the rows of the "T" matrix back to all the GSpace states |
Atoms | Handles coordinate and force integration for Atoms, keeping a distributed coordinate cache in AtomsCache and computing updates in AtomsCompute |
PairCalculator | PairCalculator computes the electron state pairwise psi and force updates for CP_State_GSpacePlane |