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Searched refs:mpiWorld (Results 1 – 25 of 64) sorted by relevance

123

/dports/science/jdftx/jdftx-1.6.0/jdftx/electronic/
H A DColumnBundle.cpp189 if(mpiWorld->isHead()) in write()
195 mpiWorld->recv(nData, whose(q), q); in write()
206 { mpiWorld->send(Y[q].nData(), 0, q); in write()
207 mpiWorld->sendData(Y[q], 0, q); in write()
215 if(mpiWorld->nProcesses()>1) in write()
217 mpiWorld->bcast(nBytes[iSrc], iSrc); in write()
228 mpiWorld->fwriteData(Y[q], fp); in write()
229 mpiWorld->fclose(fp); in write()
293 if(mpiWorld->nProcesses()>1) in read()
311 mpiWorld->freadData(Ycur, fp); in read()
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H A DElecInfo.cpp63 qDivision.init(nStates, mpiWorld); in setup()
206 if(mpiWorld->isHead()) in printFillings()
515 mpiWorld->freadData(M[q], fp); in read()
517 mpiWorld->fclose(fp); in read()
528 mpiWorld->freadData(M[q], fp); in read()
530 mpiWorld->fclose(fp); in read()
538 if(mpiWorld->isHead()) in write()
560 mpiWorld->fwriteData(M[q], fp); in write()
562 mpiWorld->fclose(fp); in write()
572 if(mpiWorld->isHead()) in write()
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H A DDump.cpp169 if(mpiWorld->isHead()) in operator ()()
179 if(mpiWorld->isHead()) in operator ()()
272 if(mpiWorld->isHead()) in operator ()()
294 if(mpiWorld->isHead()) in operator ()()
378 if(mpiWorld->isHead()) in operator ()()
388 if(mpiWorld->isHead()) in operator ()()
398 if(mpiWorld->isHead()) in operator ()()
444 if(mpiWorld->isHead()) in operator ()()
459 if(mpiWorld->isHead()) in operator ()()
478 if(mpiWorld->isHead()) in operator ()()
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H A DDumpExcitationsMoments.cpp118 if(mpiWorld->isHead()) in dumpExcitations()
159 mpiWorld->sendData(msgInt, 0, 1); in dumpExcitations()
160 mpiWorld->sendData(msgDbl, 0, 2); in dumpExcitations()
164 if(!mpiWorld->isHead()) return; in dumpExcitations()
205 if(mpiWorld->isHead()) in dumpFCI()
318 if(mpiWorld->isHead()) in dumpFCI()
356 if(not mpiWorld->isHead()) in dumpFCI()
357 { mpiWorld->sendData(E[q], 0, q); in dumpFCI()
361 if(mpiWorld->isHead()) in dumpFCI()
372 if(mpiWorld->isHead()) in dumpFCI()
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H A DDumpQMC.cpp60 mpiWorld->allReduce(nDim, MPIUtil::ReduceSum); in ImagPartMinimizer()
86 mpiWorld->allReduce(imagErr, MPIUtil::ReduceSum); in compute()
139 if(!mpiWorld->isHead()) fname = "/dev/null"; in dumpQMC()
190 if(mpiWorld->isHead()) saveRawBinary(blipConvert(eVars.Vexternal[s]), fname.c_str()); in dumpQMC()
311 if(mpiWorld->isHead()) in dumpQMC()
319 mpiWorld->recvData(CqTemp, eInfo.whose(q), q); in dumpQMC()
322 mpiWorld->recvData(Hsub_eigsqTemp, eInfo.whose(q), q); in dumpQMC()
325 mpiWorld->recvData(Udeg[q], eInfo.whose(q), q); in dumpQMC()
331 { mpiWorld->sendData(eVars.C[q], 0, q); in dumpQMC()
332 mpiWorld->sendData(eVars.Hsub_eigs[q], 0, q); in dumpQMC()
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H A DElectronScattering.cpp84 mpiWorld->allReduce(oMin, MPIUtil::ReduceMin); in dump()
85 mpiWorld->allReduce(oMax, MPIUtil::ReduceMax); in dump()
86 mpiWorld->allReduce(uMin, MPIUtil::ReduceMin); in dump()
138 mpiWorld->bcastData(C[q], procSrc); in dump()
139 mpiWorld->bcastData(E[q], procSrc); in dump()
140 mpiWorld->bcastData(F[q], procSrc); in dump()
154 mpiWorld->bcast(jk); in dump()
384 if(mpiWorld->isHead()) in dump()
704 mpiWorld->fopenWrite(fp, fname.c_str()); in dumpSlabResponse()
711 mpiWorld->fwriteData(chiExt, fp); in dumpSlabResponse()
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H A DExCorr_OrbitalDep_GLLBsc.cpp44 mpiWorld->allReduceData(eExtremal, MPIUtil::ReduceSum); in getExtremalEnergy()
45 mpiWorld->allReduceData(wExtremal, MPIUtil::ReduceSum); in getExtremalEnergy()
62 mpiWorld->allReduceData(eExtremal, HOMO ? MPIUtil::ReduceMax : MPIUtil::ReduceMin); in getExtremalEnergy()
112 if(mpiWorld->isHead()) saveRawBinary(object, fname.c_str()); \ in dump()
148 mpiWorld->allReduceData(eHOMOqp, MPIUtil::ReduceMax); in dump()
149 mpiWorld->allReduceData(eLUMOqp, MPIUtil::ReduceMin); in dump()
193 V[s]->allReduceData(mpiWorld, MPIUtil::ReduceSum); in getPotential()
H A DExactExchange.cpp116 mpiWorld->bcastData(CkRed, e.eInfo.whose(ikSrc)); in operator ()()
117 mpiWorld->bcastData(Fk, e.eInfo.whose(ikSrc)); in operator ()()
130 mpiWorld->allReduce(EXX, MPIUtil::ReduceSum, true); in operator ()()
132 { mpiWorld->allReduce(EXX_RRT, MPIUtil::ReduceSum, true); in operator ()()
154 mpiWorld->bcast(nOccupied, e.eInfo.whose(q)); in setOccupied()
164 mpiWorld->bcastData(eval->Cocc[q], e.eInfo.whose(q)); in setOccupied()
165 mpiWorld->bcastData(eval->Focc[q], e.eInfo.whose(q)); in setOccupied()
284 int bestProc = mpiWorld->iProcess(); in ExactExchangeEval()
286 mpiWorld->bcastData(bestChoices, bestProc); in ExactExchangeEval()
432 mpiWorld->bcastData(Fk, e.eInfo.whose(ikSrc)); in addHamiltonian()
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H A DDumpSIC.cpp52 mpiWorld->allReduce(selfInteractionEnergy, MPIUtil::ReduceSum); in operator ()()
63 orbitalDensity->bcastData(mpiWorld, e->eInfo.whose(q)); in calcSelfInteractionError()
82 KEdensity[0]->bcastData(mpiWorld, e->eInfo.whose(q)); in calcSelfInteractionError()
H A DElecMinimizer.cpp62 mpiWorld->allReduceData(result, MPIUtil::ReduceSum); in dot()
97 mpiWorld->bcast(KnormTot); in cacheGradientOverlaps()
98 mpiWorld->bcast(KnormAux); in cacheGradientOverlaps()
105 mpiWorld->allReduce(gDotKgPrevHaux, MPIUtil::ReduceSum); in cacheGradientOverlaps()
106 mpiWorld->bcast(gDotKgPrevHaux); in cacheGradientOverlaps()
270 { mpiWorld->bcast(x); in sync()
288 mpiWorld->allReduce(e.ener.Eband, MPIUtil::ReduceSum); in bandMinimize()
H A DDumpBGW.cpp185 if(mpiWorld->isHead()) in writeVxc()
195 mpiWorld->recvData(VxcSub[q], eInfo.whose(q), q); in writeVxc()
217 mpiWorld->sendData(VxcSub[q], 0, q); in writeVxc()
266 mpiWorld->allReduceData(ifmax, MPIUtil::ReduceMax); in writeHeaderMF()
283 mpiWorld->bcastData(Ecur, eInfo.whose(q)); Eall.insert(Eall.end(), Ecur.begin(), Ecur.end()); in writeHeaderMF()
284 mpiWorld->bcastData(Fcur, eInfo.whose(q)); Fall.insert(Fall.end(), Fcur.begin(), Fcur.end()); in writeHeaderMF()
/dports/science/jdftx/jdftx-1.6.0/jdftx/core/
H A DUtil.cpp95 { if(feof(stdin)) mpiWorld->exit(0); in sigIntHandler()
149 MPIUtil* mpiWorld = 0; variable
188 else mpiUtil->send(mpiWorld->iProcess(), 0, 0); in printProcessDistribution()
195 if(!mpiWorld) mpiWorld = new MPIUtil(argc, argv); in initSystem()
197 if(!mpiWorld->isHead()) in initSystem()
303 mpiWorld = new MPIUtil(argc, argv); in initSystemCmdline()
326 #define RUN_HEAD(code) if(mpiWorld->isHead()) { code } delete mpiWorld; in initSystemCmdline()
414 if(mpiWorld->isHead() && globalLog != stdout) in finalizeSystem()
424 if(!mpiWorld->isHead()) in finalizeSystem()
433 delete mpiWorld; in finalizeSystem()
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H A DUtil.h43 extern MPIUtil* mpiWorld; //!< MPI across all processes
137 if(mpiWorld->isHead() && globalLog != stdout) \
147 if(mpiWorld->isHead() && globalLog != stdout) \
149 mpiWorld->exit(1); \
/dports/science/jdftx/jdftx-1.6.0/jdftx/wannier/
H A DWannierMinimizerFD.cpp229 mpiWorld->fseek(fp, ikStart*sizePerK, SEEK_SET); in initialize()
233 mpiWorld->freadData(edge.M0, fp); in initialize()
235 mpiWorld->fclose(fp); in initialize()
245 if(jProcess == mpiWorld->iProcess()) //send in initialize()
256 mpiWorld->bcastData(Cother[q], jProcess); in initialize()
282 if(mpiWorld->isHead()) in initialize()
290 mpiWorld->bcastData(edge.M0, whose_q(ik,iSpin)); in initialize()
291 if(mpiWorld->isHead()) edge.M0.write(fp); in initialize()
294 if(mpiWorld->isHead()) in initialize()
386 mpiWorld->allReduce(OmegaI, MPIUtil::ReduceSum); in getOmegaI()
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H A DWannierMinimizer_phonon.cpp47 if(mpiWorld->isHead()) in saveMLWF_phonon()
110 mpiWorld->bcastData(Hsub_eigs[q], e.eInfo.whose(q)); in saveMLWF_phonon()
115 mpiWorld->bcastData(DblochMesh[ik], whose_q(ik, iSpin)); in saveMLWF_phonon()
151 mpiWorld->allReduce(nrmCorr, MPIUtil::ReduceSum); in saveMLWF_phonon()
152 mpiWorld->allReduce(nrmTot, MPIUtil::ReduceSum); in saveMLWF_phonon()
215 if(mpiWorld->isHead()) in saveMLWF_phonon()
234 mpiWorld->allReduceData(H, MPIUtil::ReduceSum); in saveMLWF_phonon()
237 { if(mpiWorld->isHead()) H.write_real(fp); in saveMLWF_phonon()
241 else { if(mpiWorld->isHead()) H.write(fp); } in saveMLWF_phonon()
275 if(mpiWorld->isHead()) fclose(fp); in saveMLWF_phonon()
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H A DWannierMinimizer_init.cpp51 if(mpiWorld->isHead()) in WannierMinimizer()
93 kDivision.init(kMesh.size(), mpiWorld); in WannierMinimizer()
123 if(mpiWorld->isHead()) in WannierMinimizer()
140 mpiWorld->bcast(nPhononModes); in WannierMinimizer()
142 mpiWorld->bcastData(invsqrtM); in WannierMinimizer()
276 mpiWorld->freadData(ke.U, fp); in initRotations()
278 mpiWorld->fclose(fp); in initRotations()
297 mpiWorld->freadData(Ufrozen[ik], fp); in initRotations()
300 mpiWorld->fclose(fp); in initRotations()
498 mpiWorld->checkErrors(ossErr); in initRotations()
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H A DWannierMinimizerRS.cpp44 TaskDivision(nCenters, mpiWorld).myRange(nStart, nStop); in WannierMinimizerRS()
58 || ranksNeeded[i].count(mpiWorld->iProcess()) ) ) //this process is a consumer in WannierMinimizerRS()
62 kMesh[i].mpi = std::make_shared<MPIUtil>(mpiWorld, ranks); in WannierMinimizerRS()
85 mpiWorld->allReduceData(Csuper, MPIUtil::ReduceSum); in getOmega()
153 mpiWorld->allReduce(Omega, MPIUtil::ReduceSum); in getOmega()
154 mpiWorld->allReduceData(rSqExpect, MPIUtil::ReduceSum); in getOmega()
155 mpiWorld->allReduceData(rExpect, MPIUtil::ReduceSum); in getOmega()
159 mpiWorld->allReduceData(Omega_Csuper, MPIUtil::ReduceSum); in getOmega()
H A DWannierMinimizer.cpp43 mpiWorld->allReduce(result, MPIUtil::ReduceSum); in dot()
164 mpiWorld->allReduce(needRestart, MPIUtil::ReduceLOr); in report()
180 mpiWorld->checkErrors(ossErr); in report()
188 { mpiWorld->bcast(x); in sync()
394 if(mpiWorld->isHead()) in dumpWannierized()
400 …int blockSize = ceildiv(nCells, mpiWorld->nProcesses()); //so that memory before and after FT roug… in dumpWannierized()
408 mpiWorld->reduceData(Hblock, MPIUtil::ReduceSum); in dumpWannierized()
409 if(mpiWorld->isHead()) in dumpWannierized()
420 if(mpiWorld->isHead()) fclose(fp); in dumpWannierized()
422 { mpiWorld->bcast(nrm2totSq); in dumpWannierized()
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H A DWannierMinimizer_save.cpp49 mpiWorld->bcastData(ki.U, whose(ik)); in saveMLWF()
65 …if(mpiWorld->isHead() && wannier.minParams.nIterations) //re-save only if any minimization has occ… in saveMLWF()
110 mpiWorld->allReduce(eMin, MPIUtil::ReduceMax); in saveMLWF()
111 mpiWorld->allReduce(eMax, MPIUtil::ReduceMin); in saveMLWF()
117 if(mpiWorld->isHead()) in saveMLWF()
143 if(mpiWorld->isHead()) in saveMLWF()
211 mpiWorld->allReduceData(Csuper, MPIUtil::ReduceSum); in saveMLWF_C()
216 if(mpiWorld->isHead() && wannier.saveWfns) in saveMLWF_C()
530 mpiWorld->allReduceData(Lhs, MPIUtil::ReduceSum); in saveMLWF_ImSigma_ee()
531 mpiWorld->allReduceData(rhs, MPIUtil::ReduceSum); in saveMLWF_ImSigma_ee()
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/dports/science/jdftx/jdftx-1.6.0/jdftx/fluid/
H A DIdealGasPomega.cpp26 TaskDivision(quad.nOrientations(), mpiWorld).myRange(oStart, oStop); in IdealGasPomega()
73 indep[k]->allReduceData(mpiWorld, MPIUtil::ReduceSum); in initState()
75 mpiWorld->allReduce(Emin, MPIUtil::ReduceMin); in initState()
76 mpiWorld->allReduce(Emax, MPIUtil::ReduceMax); in initState()
77 mpiWorld->allReduce(Emean, MPIUtil::ReduceSum); in initState()
103 …lecule.sites.size(); i++) { nullToZero(N[i],gInfo); N[i]->allReduceData(mpiWorld, MPIUtil::ReduceS… in getDensities()
104 mpiWorld->allReduce(S, MPIUtil::ReduceSum); in getDensities()
105 …)) for(int k=0; k<3; k++) { nullToZero(P[k],gInfo); P[k]->allReduceData(mpiWorld, MPIUtil::ReduceS… in getDensities()
157 …for(int k=0; k<nIndep; k++) { nullToZero(Phi_indep[k],gInfo); Phi_indep[k]->allReduceData(mpiWorld… in convertGradients()
H A DSaLSA.cpp181 TaskDivision(response.size(), mpiWorld).myRange(rStart, rStop); in SaLSA()
198 nullToZero(rhoTilde, gInfo); rhoTilde->allReduceData(mpiWorld, MPIUtil::ReduceSum); in chi()
211 { mpiWorld->bcast(x); in sync()
287 A_s->allReduceData(mpiWorld, MPIUtil::ReduceSum); in get_Adiel_and_grad_internal()
289 if(Adiel_RRT) mpiWorld->allReduce(Ahess_RRT, MPIUtil::ReduceSum); in get_Adiel_and_grad_internal()
338 { if(mpiWorld->isHead()) saveRawBinary(I(state), filename); //saved data is in real space in saveState()
397 if(mpiWorld->isHead()) saveRawBinary(N, filename); in dumpDensities()
/dports/science/jdftx/jdftx-1.6.0/jdftx/phonon/
H A DPhonon_init.cpp99 mpiWorld->allReduce(nBandsOpt, MPIUtil::ReduceMax); in setup()
115 mpiWorld->bcastData(e.eVars.C[q], qSrc); in setup()
116 mpiWorld->bcastData(e.eVars.F[q], qSrc); in setup()
117 mpiWorld->bcastData(e.eVars.Hsub_eigs[q], qSrc); in setup()
119 mpiWorld->bcastData(e.eVars.Haux_eigs[q], qSrc); in setup()
327 if(whose_ik(ik) == mpiWorld->iProcess()) in setup()
336 mpiWorld->bcastData(C[ik], whose_ik(ik)); //make available on all processes in setup()
342 mpiWorld->allReduce(Emax, MPIUtil::MPIUtil::ReduceMax); in setup()
372 if(whose_ik(ikRot[ik]) == mpiWorld->iProcess()) //MPI division by target k-point in setup()
399 mpiWorld->allReduce(EmaxValid, MPIUtil::ReduceMin); in setup()
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H A DPhonon.cpp69 if(mpiWorld->isHead()) in dump()
125 if(mpiWorld->isHead()) in dump()
149 if(mpiWorld->isHead() && saveHsub) in dump()
172 TaskDivision(quad.size(), mpiWorld).myRange(ikStart, ikStop); in dump()
207 mpiWorld->allReduce(ZPE, MPIUtil::ReduceSum); in dump()
208 mpiWorld->allReduce(Evib, MPIUtil::ReduceSum); in dump()
209 mpiWorld->allReduce(Avib, MPIUtil::ReduceSum); in dump()
210 mpiWorld->allReduce(kSqMaxIm, MPIUtil::ReduceMax); in dump()
211 mpiWorld->allReduce(omegaSqMin, ikMin, MPIUtil::ReduceMin); in dump()
317 mpiWorld->allReduce(haveRot, MPIUtil::ReduceSum); in allReduce()
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/dports/science/jdftx/jdftx-1.6.0/jdftx/commands/
H A Dcommand.cpp70 if(mpiWorld->isHead()) in isReadable()
77 mpiWorld->bcast(readable); in isReadable()
/dports/science/jdftx/jdftx-1.6.0/jdftx/aux/
H A DTestOperators.cpp176 mpiWorld->exit(0); in timeEblas3()
418 MPIUtil::File fp; mpiWorld->fopenWrite(fp, fname); in testHugeFileIO()
419 mpiWorld->fwriteData(M, fp); in testHugeFileIO()
420 mpiWorld->fclose(fp); in testHugeFileIO()
425 mpiWorld->fopenRead(fp, fname, M.nData()*sizeof(complex)); in testHugeFileIO()
426 mpiWorld->freadData(M, fp); in testHugeFileIO()
427 mpiWorld->fclose(fp); in testHugeFileIO()

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