2D chare array [nchareG][nstates] Handles the electronic structure in Fourier space (referred to as GSpace). More...
#include <CP_State_GSpacePlane.h>
Public Member Functions | |
| CP_State_GSpacePlane (int, int, int, int, int, int, UberCollection) | |
| Constructor for GSpacePlane. More... | |
| CP_State_GSpacePlane (CkMigrateMessage *m) | |
| void | completeRDMAhandshake (RDMASetupConfirmationMsg< RDMApair_GSP_PC > *msg) |
| Gets called from the PairCalc data receivers to confirm the setup of an RDMA link. More... | |
| void | pup (PUP::er &) |
| void | acceptPairCalcAIDs (pcSetupMsg *msg) |
| void | initGSpace (int, complex *, int, complex *, int, int, int, int, int, int, int) |
| This method is used to accept the state data from some initializing routine. More... | |
| void | launchAtoms () |
| Atoms are launched by allDoneCpForces when all after ALL planes and states have reported. More... | |
| void | launchOrthoT () |
| = dynamics triggers send of orthoT to asymm calc when psi is done | |
| void | doFFT () |
| This method is used to start the forward ffts in the CP_State_GSpacePlanes. More... | |
| void | startNewIter () |
| void | sendPsi () |
| Send the psi out to symm PC. More... | |
| void | sendPsiV () |
| send psi velocities More... | |
| void | screenOutputPsi (int) |
| output a few select psi values for post processing validation More... | |
| void | sendLambda () |
| After my CP forces have arrived : sendLambda. More... | |
| void | makePCproxies () |
| void | doneRedPsiIntegrate () |
| When all red psi have arrived, complete their integration. | |
| void | sendRedPsi () |
| send red psi More... | |
| void | combineForcesGetEke () |
| void | integrateModForce () |
| Integrate the forces. More... | |
| void | contributeFileOutput () |
| In this function data is written to files the simpliest way possible. | |
| void | unpackFileOutput (GStateOutMsg *msg) |
| void | writeOutputFile () |
| void | unpackIFFT (GSIFFTMsg *) |
| Entry Method. This is used to receive data from all the corresponding RealSpacePlanes, upon which the inverse FFTs are triggered. More... | |
| void | doIFFT () |
| void | unpackNewPsi (CkReductionMsg *msg) |
| void | unpackNewPsi (partialResultMsg *msg) |
| Accept partial results when symm PC s sending to us directly. More... | |
| void | doNewPsi () |
| All Psi have arrived, finish the new Psi process. More... | |
| void | collectFileOutput (GStateOutMsg *msg) |
| void | unpackNewPsiV (CkReductionMsg *msg) |
| void | unpackNewPsiV (partialResultMsg *msg) |
| void | doNewPsiV () |
| process all the PsiV data More... | |
| void | psiCgOvlap (CkReductionMsg *msg) |
| Entry method to resume execution after computing reduction over all planes and states to form psiCgOvlap (cg only) and magforPsi. More... | |
| void | unpackLambda (CkReductionMsg *msg) |
| void | unpackLambda (partialResultMsg *msg) |
| void | doLambda () |
| When all the inputs have arrived, complete the lambda computation. More... | |
| void | unpackRedPsi (GSRedPsiMsg *msg) |
| = More... | |
| void | initBeadCookie (ICCookieMsg *m) |
| void | minimizeSync (ICCookieMsg *m) |
| void | computeCgOverlap () |
| If minimization : compute lambda matrix (Lagrange multipliers) modify forces using the lambda matrix compute the |force|^2 = fovlap. More... | |
| void | sendFFTData () |
| Send result to realSpacePlane : perform the transpose Force data cannot be overwritten due to all to all nature of comm. More... | |
| void | setExitFlag () |
| void | readFile () |
| In this function data is read from files, and sent to the corresponding G-space planes. More... | |
| void | computeEnergies (int p, double d) |
| Once All chares have completed energy computation and reduction, this storage routine is invoked. More... | |
| void | startFFT (CkReductionMsg *msg) |
| void | sendRedPsiV () |
| void | unpackRedPsiV (GSRedPsiMsg *msg) |
| void | doneRedPsiVIntegrate () |
| when all red psi velocities are in, integrate | |
| void | screenPrintWallTimes () |
| void | acceptNewTemperature (double temp) |
Public Attributes | |
| int | istate_ind |
| My state index. | |
| int | iplane_ind |
| My plane index. | |
| int | ibead_ind |
| int | kpoint_ind |
| int | itemper_ind |
| int | ispin_ind |
| int | iteration |
| int | iRecvRedPsi |
| int | cleanExitCalled |
| bool | doneDoingIFFT |
| CProxy_Ortho | myOrtho |
| A proxy for the my ortho chare array so I can interact with it. | |
| int | halfStepEvolve |
| int | redPlane |
| int | registrationFlag |
| int | nrotation |
| int | exitFlag |
| int | exitFlagMin |
| int | outputFlag |
| int | iRecvRedPsiV |
| int | iSentRedPsi |
| int | iSentRedPsiV |
| int | finishedCpIntegrate |
| int | numRecvRedPsi |
| int | iterRotation |
| int | myBeadIndex |
| int | myKptIndex |
| int | myTemperIndex |
| int | mySpinIndex |
| double | ake_old |
| bool | acceptedVPsi |
| const UberCollection | thisInstance |
| CkSectionInfo | beadCookie |
Private Attributes | |
| FILE * | temperScreenFile |
| double * | wallTimeArr |
| int | gotHandles |
| int | forwardTimeKeep |
| int | backwardTimeKeep |
| int | ireset_cg |
| int | numReset_cg |
| int | istart_typ_cp |
| int | countIFFT |
| int | countFileOut |
| int | countRedPsi |
| int | countRedPsiV |
| int | ecount |
| int | countPsi |
| int | countVPsi |
| int | countLambda |
| int * | countPsiO |
| int * | countVPsiO |
| int * | countLambdaO |
| int | AllPsiExpected |
| int | AllLambdaExpected |
| int | numRDMAlinksSymm |
| The number of symmetric and asymmetric PCs that communicate with me. | |
| int | numRDMAlinksAsymm |
| int | itemp |
| int | jtemp |
| bool | initialized |
| bool | acceptedPsi |
| bool | allAcceptedVPsi |
| bool | doneNewIter |
| bool | acceptedLambda |
| double | ehart_total |
| double | enl_total |
| double | eke_total |
| double | fictEke_total |
| double | fmagPsi_total |
| double | fmagPsi_total_old |
| double | fmagPsi_total0 |
| double | fovlap |
| double | fovlap_old |
| double | egga_total |
| double | eexc_total |
| double | eext_total |
| double | ewd_total |
| double | total_energy |
| double | cpuTimeNow |
| int | gSpaceNumPoints |
| GStateSlab | gs |
| int * | tk_x |
| int * | tk_y |
| int * | tk_z |
| complex * | tpsi |
| complex * | tvpsi |
| CProxy_CP_State_RealSpacePlane | real_proxy |
| CProxySection_PairCalculator * | lambdaproxy |
| CProxySection_PairCalculator * | lambdaproxyother |
| CProxySection_PairCalculator * | psiproxy |
| CProxySection_PairCalculator * | psiproxyother |
| PCCommManager | symmPCmgr |
| Manages communication with the symmetric paircalc array. | |
| PCCommManager | asymmPCmgr |
| Manages communication with the asymmetric paircalc array. | |
Friends | |
| class | CP_State_ParticlePlane |
Detailed Description
2D chare array [nchareG][nstates] Handles the electronic structure in Fourier space (referred to as GSpace).
Due to spherical cutoff sparsity, GSpace is rearranged into approximately equal size chunks nchareg. The number of chunks is a free parameter selected at runtime. A 2D chare array [nchareG][nstates] holding the electronic structure in Fourier space (referred to as GSpace). Due to spherical cutoff sparsity, GSpace is rearranged into approximately equal size chunks nchareg. The number of chunks is a free parameter selected at runtime.
This is a description of the 'life' of a CP_State_GSpacePlane object. At the beginning of the program, the constructor CP_State_GSpacePlane() is called, to initialize the CP_State_GSpacePlane array. The GSpaceSlab within the CP_State_GSpacePlane is initialized using the initGSpace(...) method.
To start off an iteration of program execution, the method doFFT() is called. As part of this method, the CP_State_GSpacePlane object does a forward 1-D fft on its slab of data, and sends off this data to the next stage in the computational loop. After this, the CP_State_GSpacePlane is idle, waiting for a message to trigger some computation/communication.
The idle period of the CP_State_GSpacePlane is terminated by a called to the method doIFFT(). In this method, the CP_State_GSpacePlane receives the partially processed data from the CP_State_RealSpacePlanes and performs 1-D inverse FFT on its slab of data. Then the calculation of the "S" matrix is started by calling the sendPsi() method
After the forces are calculated using the inverse FFT, a check is done to see if the forces from the particle calculations are ready. If so, the forces are added up. The sendPsi() method is not called until the forces from the particle calculations and the forces from the quantum computation are ready.
The object is idle until the corrected g-space data from orthonormalization is received through the acceptNewPsi() method.
Definition at line 118 of file CP_State_GSpacePlane.h.
The documentation for this class was generated from the following files:
