Home
last modified time | relevance | path

Searched refs:isp_loc (Results 1 – 19 of 19) sorted by relevance

/dports/science/qbox/qbox-public-rel1_73_3/src/
H A DWavefunction.cpp111 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 …]
H A DPreconditioner.cpp33 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 …]
H A DJDWavefunctionStepper.cpp53 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 …]
H A DMDWavefunctionStepper.cpp43 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 …]
H A DPSDWavefunctionStepper.cpp43 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()
H A DBOSampleStepper.cpp303 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 …]
H A DSDWavefunctionStepper.cpp38 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()
H A DPSDAWavefunctionStepper.cpp49 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()
H A DChargeDensity.cpp142 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()
H A DExchangeOperator.cpp116 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 …]
H A DOcc.h133 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()
H A DBisectionCmd.h107 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()
H A DEnergyFunctional.cpp111 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 …]
H A DWavefunctionHandler.cpp312 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 …]
H A DComputeMLWFCmd.cpp50 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()
H A DXCPotential.cpp664 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 …]
H A DWavefunction.h76 SlaterDet* sd(int isp_loc, int ikp_loc) const in sd() argument
77 { return sd_[isp_loc][ikp_loc]; } in sd()
H A DSpectrumCmd.cpp121 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()
H A DPreconditioner.h46 double diag(int isp_loc, int ikp_loc, int n, int ig) const;