/dports/science/qbox/qbox-public-rel1_73_3/src/ |
H A D | Wavefunction.cpp | 111 for ( int isp_loc = 0; isp_loc < sd_.size(); ++isp_loc ) in allocate() local 125 for ( int isp_loc = 0; isp_loc < sd_.size(); ++isp_loc ) in deallocate() local 202 for ( int isp_loc = 0; isp_loc < sd_.size(); ++isp_loc ) in entropy() local 221 for ( int isp_loc = 0; isp_loc < sd_.size(); ++isp_loc ) in resize() local 251 for ( int isp_loc = 0; isp_loc < sd_.size(); ++isp_loc ) in resize() local 281 for ( int isp_loc = 0; isp_loc < sd_.size(); ++isp_loc ) in init() local 294 for ( int isp_loc = 0; isp_loc < sd_.size(); ++isp_loc ) in clear() local 436 for ( int isp_loc = 0; isp_loc < nsp_loc(); ++isp_loc ) in add_kpoint() local 627 for ( int isp_loc = 0; isp_loc < sd_.size(); ++isp_loc ) in randomize() local 860 for ( int isp_loc = 0; isp_loc < nsp_loc(); ++isp_loc ) in diag() local [all …]
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H A D | Preconditioner.cpp | 33 for ( int isp_loc = 0; isp_loc < wf.nsp_loc(); ++isp_loc ) in Preconditioner() local 35 kpg2_[isp_loc].resize(wf.nkp_loc()); in Preconditioner() 36 ekin_[isp_loc].resize(wf.nkp_loc()); in Preconditioner() 39 const SlaterDet& sd = *(wf.sd(isp_loc,ikp_loc)); in Preconditioner() 41 kpg2_[isp_loc][ikp_loc] = wfbasis.kpg2_ptr(); in Preconditioner() 42 ekin_[isp_loc][ikp_loc].resize(sd.nstloc()); in Preconditioner() 54 double ekin_n = ekin_[isp_loc][ikp_loc][n]; in diag() 91 for ( int isp_loc = 0; isp_loc < wf.nsp_loc(); ++isp_loc ) in update() local 109 const double* pkpg2 = kpg2_[isp_loc][ikp_loc]; in update() 130 ekin_[isp_loc][ikp_loc][n] = in update() [all …]
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H A D | JDWavefunctionStepper.cpp | 53 for ( int isp_loc = 0; isp_loc < wf_.nsp_loc(); ++isp_loc ) in update() local 57 SlaterDet* sd = wf_.sd(isp_loc,ikp_loc); in update() 58 SlaterDet* dsd = dwf.sd(isp_loc,ikp_loc); in update() 100 for ( int isp_loc = 0; isp_loc < wf_.nsp_loc(); ++isp_loc ) in update() local 104 if ( wf_.sd(isp_loc,ikp_loc)->basis().real() ) in update() 148 wf_.sd(isp_loc,ikp_loc)->gram(); in update() 155 ComplexMatrix& c = wf_.sd(isp_loc,ikp_loc)->c(); in update() 157 ComplexMatrix& cp = dwf.sd(isp_loc,ikp_loc)->c(); in update() 188 wf_.sd(isp_loc,ikp_loc)->gram(); in update() 208 for ( int isp_loc = 0; isp_loc < wf_.nsp_loc(); ++isp_loc ) in update() local [all …]
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H A D | MDWavefunctionStepper.cpp | 43 for ( int isp_loc = 0; isp_loc < wf_.nsp_loc(); ++isp_loc ) in update() local 54 SlaterDet* sd = wf_.sd(isp_loc,ikp_loc); in update() 55 SlaterDet* sdv = wfv_->sd(isp_loc,ikp_loc); in update() 106 for ( int isp_loc = 0; isp_loc < wf_.nsp_loc(); ++isp_loc ) in compute_wfm() local 110 SlaterDet* sd = wf_.sd(isp_loc,ikp_loc); in compute_wfm() 111 SlaterDet* sdv = wfv_->sd(isp_loc,ikp_loc); in compute_wfm() 155 for ( int isp_loc = 0; isp_loc < wf_.nsp_loc(); ++isp_loc ) in compute_wfv() local 167 SlaterDet* sd = wf_.sd(isp_loc,ikp_loc); in compute_wfv() 172 DoubleMatrix cp(dwf.sd(isp_loc,ikp_loc)->c()); in compute_wfv() 235 for ( int isp_loc = 0; isp_loc < wf_.nsp_loc(); ++isp_loc ) in ekin_eh() local [all …]
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H A D | PSDWavefunctionStepper.cpp | 43 for ( int isp_loc = 0; isp_loc < wf_.nsp_loc(); ++isp_loc ) in update() local 48 SlaterDet* sd = wf_.sd(isp_loc,ikp_loc); in update() 49 SlaterDet* dsd = dwf.sd(isp_loc,ikp_loc); in update() 85 for ( int isp_loc = 0; isp_loc < wf_.nsp_loc(); ++isp_loc ) in update() local 89 SlaterDet* sd = wf_.sd(isp_loc,ikp_loc); in update() 90 SlaterDet* dsd = dwf.sd(isp_loc,ikp_loc); in update() 105 const double fac = prec_.diag(isp_loc,ikp_loc,n,i); in update()
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H A D | BOSampleStepper.cpp | 303 for ( int isp_loc = 0; isp_loc < wf.nsp_loc(); ++isp_loc ) in step() local 308 mlwft[isp_loc] = new MLWFTransform(*wf.sd(isp_loc,ikp_loc)); in step() 579 for ( int isp_loc = 0; isp_loc < wf.nsp_loc(); ++isp_loc ) in step() local 1045 for ( int isp_loc = 0; isp_loc < wf.nsp_loc(); ++isp_loc ) in step() local 1117 mlwft[isp_loc]->update(); in step() 1118 mlwft[isp_loc]->compute_transform(); in step() 1368 for ( int isp_loc = 0; isp_loc < wf.nsp_loc(); ++isp_loc ) in step() local 1388 s_.wf.sd(isp_loc,ikp_loc)->gram(); in step() 1400 s_.wf.sd(isp_loc,ikp_loc)->gram(); in step() 1425 for ( int isp_loc = 0; isp_loc < wf.nsp_loc(); ++isp_loc ) in step() local [all …]
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H A D | SDWavefunctionStepper.cpp | 38 for ( int isp_loc = 0; isp_loc < wf_.nsp_loc(); ++isp_loc ) in update() local 44 wf_.sd(isp_loc,ikp_loc)->c().axpy(-alpha_,dwf.sd(isp_loc,ikp_loc)->c()); in update() 47 wf_.sd(isp_loc,ikp_loc)->gram(); in update()
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H A D | PSDAWavefunctionStepper.cpp | 49 for ( int isp_loc = 0; isp_loc < wf_.nsp_loc(); ++isp_loc ) in update() local 54 SlaterDet* sd = wf_.sd(isp_loc,ikp_loc); in update() 55 SlaterDet* dsd = dwf.sd(isp_loc,ikp_loc); in update() 89 for ( int isp_loc = 0; isp_loc < wf_.nsp_loc(); ++isp_loc ) in update() local 94 SlaterDet* sd = wf_.sd(isp_loc,ikp_loc); in update() 95 SlaterDet* dsd = dwf.sd(isp_loc,ikp_loc); in update() 96 SlaterDet* sd_last = wf_last_.sd(isp_loc,ikp_loc); in update() 97 SlaterDet* dsd_last = dwf_last_.sd(isp_loc,ikp_loc); in update() 113 const double fac = prec_.diag(isp_loc,ikp_loc,n,i); in update()
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H A D | ChargeDensity.cpp | 142 for ( int isp_loc = 0; isp_loc < wf_.nsp_loc(); ++isp_loc ) in update_density() local 144 const int ispg = wf_.isp_global(isp_loc); in update_density() 154 wf_.sd(isp_loc,ikp_loc)->compute_density(*ft_[ikp_loc], in update_density() 242 for ( int isp_loc = 0; isp_loc < wf_.nsp_loc(); ++isp_loc ) in update_taur() local 248 wf_.sd(isp_loc,ikp_loc)->compute_tau(*ft_[ikp_loc], in update_taur() 270 const int isp_loc = wf_.isp_local(ispin); in update_taur() local 271 if ( isp_loc >= 0 ) in update_taur() 277 wf_.sd(isp_loc,ikp_loc)->compute_tau(*ft_[ikp_loc], in update_taur() 337 for ( int isp_loc = 0; isp_loc < wf_.nsp_loc(); ++isp_loc ) in update_rhog() local 339 const int ispg = wf_.isp_global(isp_loc); in update_rhog()
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H A D | ExchangeOperator.cpp | 116 if ( isp_loc >= 0 ) in ExchangeOperator() 127 if ( isp_loc >= 0 ) in ExchangeOperator() 149 for ( int isp_loc = 0; isp_loc < s_.wf.nsp_loc(); ++isp_loc ) in ExchangeOperator() local 197 for ( int isp_loc = 0; isp_loc < s_.wf.nsp_loc(); ++isp_loc ) in ExchangeOperator() local 199 bisection_[isp_loc] = new Bisection(*s_.wf.sd(isp_loc,0),s_.ctrl.blHF); in ExchangeOperator() 235 for ( int isp_loc = 0; isp_loc < s_.wf.nsp_loc(); ++isp_loc ) in ~ExchangeOperator() local 275 for ( int isp_loc = 0; isp_loc < s_.wf.nsp_loc(); ++isp_loc ) in apply_VXC_() local 1000 for ( int isp_loc = 0; isp_loc < wfc_.nsp_loc(); ++isp_loc ) in compute_exchange_at_gamma_() local 1071 *uc_[isp_loc] = bisection_[isp_loc]->u(); in compute_exchange_at_gamma_() 1350 bisection_[isp_loc]->forward(*uc_[isp_loc], *wfc_.sd(isp_loc,0)); in compute_exchange_at_gamma_() [all …]
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H A D | Occ.h | 133 for ( int isp_loc = 0; isp_loc < wf.nsp_loc(); ++isp_loc ) in set() local 135 SlaterDet& sd = *wf.sd(isp_loc,0); in set() 136 if ( (ispin-1) == wf.isp_global(isp_loc) ) in set() 172 int isp_loc = wf.isp_local(ispin); in print() local 173 if ( isp_loc >= 0 ) in print() 175 const SlaterDet& sd = *wf.sd(isp_loc,0); in print()
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H A D | BisectionCmd.h | 107 for ( int isp_loc = 0; isp_loc < wf.nsp_loc(); ++isp_loc ) in action() local 112 SlaterDet& sd = *wf.sd(isp_loc,ikp_loc); in action() 148 cout << " Bisection: total size: ispin=" << wf.isp_global(isp_loc) in action() 150 cout << " Bisection: pair fraction: ispin=" << wf.isp_global(isp_loc) in action()
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H A D | EnergyFunctional.cpp | 111 for ( int isp_loc = 0; isp_loc < wf.nsp_loc(); ++isp_loc ) in EnergyFunctional() local 113 nlp[isp_loc].resize(wf.nkp_loc()); in EnergyFunctional() 116 nlp[isp_loc][ikp_loc] = in EnergyFunctional() 209 for ( int isp_loc = 0; isp_loc < nlp.size(); ++isp_loc ) in ~EnergyFunctional() local 211 delete nlp[isp_loc][ikp_loc]; in ~EnergyFunctional() 428 for ( int isp_loc = 0; isp_loc < wf.nsp_loc(); ++isp_loc ) in energy() local 430 dwf.sd(isp_loc,ikp_loc)->c().clear(); in energy() 446 for ( int isp_loc = 0; isp_loc < wf.nsp_loc(); ++isp_loc ) in energy() local 701 for ( int isp_loc = 0; isp_loc < wf.nsp_loc(); ++isp_loc ) in energy() local 792 for ( int isp_loc = 0; isp_loc < wf.nsp_loc(); ++isp_loc ) in energy() local [all …]
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H A D | WavefunctionHandler.cpp | 312 int isp_loc = wf_.isp_local(current_ispin); in startElement() local 314 if ( ( isp_loc >= 0 ) && ( ikp_loc >= 0 ) ) in startElement() 316 assert(wf_.sd(isp_loc,ikp_loc)); in startElement() 317 wf_.sd(isp_loc,ikp_loc)->resize(wf_.cell(), in startElement() 382 int isp_loc = wf_.isp_local(current_ispin); in endElement() local 384 if ( ( isp_loc >= 0 ) && ( ikp_loc >= 0 ) ) in endElement() 385 wf_.sd(isp_loc,ikp_loc)->set_occ(dmat_); in endElement() 404 int isp_loc = wf_.isp_local(ispin); in endElement() local 417 if ( ( isp_loc >= 0 ) && ( ikp_loc ) >= 0 ) in endElement() 419 assert(wf_.sd(isp_loc,ikp_loc)); in endElement() [all …]
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H A D | ComputeMLWFCmd.cpp | 50 const int isp_loc = wf.isp_local(ispin); in action() local 55 if ( ( isp_loc >= 0 ) && ( ikp_loc >= 0 ) ) in action() 57 SlaterDet& sd = *(wf.sd(isp_loc,ikp_loc)); in action()
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H A D | XCPotential.cpp | 664 for ( int isp_loc = 0; isp_loc < wf0.nsp_loc(); ++isp_loc ) in compute_stress() local 669 const SlaterDet* sd = wf0.sd(isp_loc,ikp_loc); in compute_stress() 908 for ( int isp_loc = 0; isp_loc < wf0.nsp_loc(); ++isp_loc ) in compute_stress() local 913 const SlaterDet* sd = wf0.sd(isp_loc,ikp_loc); in compute_stress() 961 if ( wf0.isp_global(isp_loc)==0 ) in compute_stress() 1032 if ( wf0.isp_global(isp_loc)==0 ) in compute_stress() 1102 if ( wf0.isp_global(isp_loc)==0 ) in compute_stress() 1270 for ( int isp_loc = 0; isp_loc < wf0.nsp_loc(); ++isp_loc ) in apply_meta_operator() local 1273 const int ispg = wf0.isp_global(isp_loc); in apply_meta_operator() 1288 const SlaterDet* sd = wf0.sd(isp_loc,ikp_loc); in apply_meta_operator() [all …]
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H A D | Wavefunction.h | 76 SlaterDet* sd(int isp_loc, int ikp_loc) const in sd() argument 77 { return sd_[isp_loc][ikp_loc]; } in sd()
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H A D | SpectrumCmd.cpp | 121 const int isp_loc = wf.isp_local(ispin); in action() local 124 if ( ( isp_loc >= 0 ) && ( ikp_loc >= 0 ) ) in action() 126 SlaterDet& sd = *(wf.sd(isp_loc,ikp_loc)); in action()
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H A D | Preconditioner.h | 46 double diag(int isp_loc, int ikp_loc, int n, int ig) const;
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