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Searched refs:nelectrons (Results 1 – 25 of 161) sorted by relevance

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/dports/science/qwalk/mainline-1.0.1-300-g1b7e381/src/wavefunction/
H A DBCS_wf.cpp58 nelectrons.Resize(2); in init()
59 nelectrons=dataptr->nelectrons; in init()
61 int tote=nelectrons(0)+nelectrons(1); in init()
64 if(nelectrons(0) != nelectrons(1)) { in init()
79 inverse(det).Resize(nelectrons(0), nelectrons(0)); in init()
102 derivatives.Resize(2*nelectrons(0),nelectrons(1),4); in init()
186 int ep=e+nelectrons(0); in saveUpdate()
241 int ep=e+nelectrons(0); in restoreUpdate()
432 for(int e=0; e< nelectrons(0)+nelectrons(1); e++) { in updateLap()
492 int tote=nelectrons(0)+nelectrons(1); in calcLap()
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H A DBackflow_wf.cpp35 nelectrons.Resize(2); in init()
36 nelectrons=dataptr->dkeeper.nelectrons; in init()
38 int tote=nelectrons(0)+nelectrons(1); in init()
53 inverse(det,s).Resize(nelectrons(s), nelectrons(s)); in init()
182 for(int e=0; e< nelectrons(0)+nelectrons(1); e++) { in updateVal()
211 for(int e=0; e< nelectrons(0)+nelectrons(1); e++) { in updateLap()
247 int tote=nelectrons(0)+nelectrons(1); in calcVal()
264 int maxmatsize=max(nelectrons(0),nelectrons(1)); in calcVal()
349 int tote=nelectrons(0)+nelectrons(1); in calcLap()
376 int maxmatsize=max(nelectrons(0),nelectrons(1)); in calcLap()
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H A DSlat_wf.h234 nelectrons=dataptr->nelectrons; in init()
236 int tote=nelectrons(0)+nelectrons(1); in init()
247 for(int e=nelectrons(0); e< nelectrons(0)+nelectrons(1); e++) { in init()
504 for(int e=0; e< nelectrons(0)+nelectrons(1); e++) { in updateVal()
530 for(int e=0; e< nelectrons(0)+nelectrons(1); e++) { in updateLap()
567 int tote=nelectrons(0)+nelectrons(1); in getParmDeriv()
686 int maxmatsize=max(nelectrons(0),nelectrons(1)); in updateInverse()
696 Array2 <T> allmos(nelectrons(s), nelectrons(s)); in updateInverse()
781 int maxmatsize=max(nelectrons(0),nelectrons(1)); in updateValNoInverse()
931 for(int e=0; e< nelectrons(0)+nelectrons(1); e++) { in calcLap()
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H A DJastrow2_two.cpp47 nelectrons=sys->nelectrons(0)+sys->nelectrons(1); in set_up()
89 int nelectrons=eebasis.GetDim(0); in updateLap() local
116 int nelectrons=eebasis.GetDim(0); in updateVal() local
140 int nelectrons=eebasis.GetDim(0); in getParmDeriv() local
142 for(int i=0; i< nelectrons; i++) { in getParmDeriv()
157 int nelectrons=eebasis.GetDim(0); in getParmDeriv() local
246 nspin_up=sys->nelectrons(0); in set_up()
300 int nelectrons=eebasis.GetDim(0); in updateLap() local
330 int nelectrons=eebasis.GetDim(0); in updateVal() local
387 int nelectrons=eebasis.GetDim(0); in getParmDeriv() local
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H A DBackflow_wf_data.cpp19 int nelectrons=sample->electronSize(); in backflow_config() local
32 for(int k=e+1; k< nelectrons; k++) { in backflow_config()
77 for(int i=0; i< nelectrons; i++) { in updateLapjastgroup()
157 list.Resize(nelectrons); in getNeighbors()
211 coor_deriv.Resize(nelectrons,3,3); in updateLap()
449 nelectrons.Resize(2); in read()
450 nelectrons(0)=sys->nelectrons(0); in read()
451 nelectrons(1)=sys->nelectrons(1); in read()
454 unsigned int canonstates=ndet*(nelectrons(0)+nelectrons(1)); in read()
462 int tote=nelectrons(0)+nelectrons(1); in read()
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H A DJastrow2_wf.cpp221 nelectrons=sys->nelectrons(0)+sys->nelectrons(1); in set_up()
222 n_spin_up=sys->nelectrons(0); in set_up()
724 nelectrons=sys->nelectrons(0)+sys->nelectrons(1); in read()
728 nup=sys->nelectrons(0); in read()
906 nelectrons=parent->nelectrons; in init()
914 two_body_save.Resize(nelectrons, nelectrons, 5); in init()
1592 Array4 <doublevar> eetotal(nelectrons, nelectrons, maxeebasis,5); in getParmDeriv()
1650 twobody_parm_deriv.Resize(nelectrons, nelectrons,nparm); in get_twobody_ParmDeriv()
1655 Array3 <doublevar> eetotal(nelectrons, nelectrons, maxeebasis); in get_twobody_ParmDeriv()
1851 wf.Resize(nelectrons); in evalTestPos()
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H A DSlat_wf_data.cpp150 nelectrons.Resize(2); in read()
152 nelectrons(0)=sys->nelectrons(0); in read()
153 nelectrons(1)=sys->nelectrons(1); in read()
160 nelectrons(0)=atoi(nspinstr[0].c_str()); in read()
161 nelectrons(1)=atoi(nspinstr[1].c_str()); in read()
162 if(nelectrons(0)+nelectrons(1) != sys->nelectrons(0)+sys->nelectrons(1)) { in read()
169 unsigned int canonstates=ndet*(nelectrons(0)+nelectrons(1)); in read()
183 int tote=nelectrons(0)+nelectrons(1); in read()
211 for(int e=0; e<nelectrons(s); e++) { in read()
339 for(int e=0; e<nelectrons(s); e++) in init_mo()
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H A DBCS_wf_data.cpp63 nelectrons.Resize(2); in read()
64 nelectrons(0)=sys->nelectrons(0); in read()
65 nelectrons(1)=sys->nelectrons(1); in read()
67 int tote=nelectrons(0)+nelectrons(1); in read()
70 int eup=nelectrons(0); in read()
H A DWavefunction.cpp31 int nelectrons=ret1.val_gradient.GetDim(0); in extend_parm_deriv() local
36 for(int e=0; e < nelectrons; e++) { in extend_parm_deriv()
73 derivatives.val_gradient.Resize(nelectrons,3); in extend_parm_deriv()
74 for(int e=0; e< nelectrons; e++) { in extend_parm_deriv()
81 derivatives.gradderiv.Resize(nparms,nelectrons,4); in extend_parm_deriv()
84 for(int e=0; e< nelectrons; e++) { in extend_parm_deriv()
91 for(int e=0; e< nelectrons; e++) { in extend_parm_deriv()
99 for(int e=0; e< nelectrons; e++) { in extend_parm_deriv()
109 for(int e=0; e< nelectrons; e++) { in extend_parm_deriv()
/dports/science/qwalk/mainline-1.0.1-300-g1b7e381/src/attic/
H A DExt_slat_data.cpp65 int nup=sys->nelectrons(0); in read()
68 int nelectrons=nup+ndown; in read() local
102 for(int e=nelectrons-1; e >= nelectrons/2; e--) { in read()
151 spin.Resize(nelectrons); in read()
172 for(int e=nelectrons/2; e< nelectrons; e++) { in propagate_irreducible()
173 int oppe=e-nelectrons/2; in propagate_irreducible()
184 int oppe=e+nelectrons/2; in propagate_irreducible()
242 int nelectrons=npair*2; in writeinput() local
250 for(int e=nelectrons-1; e >= nelectrons/2; e--) { in writeinput()
263 for(int e=nelectrons/2; e < nelectrons; e++) { in writeinput()
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H A DOnebody_int_method.cpp58 int nelec=sys->nelectrons(0)+sys->nelectrons(1); in read()
64 orbs(s).Resize(sys->nelectrons(s)); in read()
65 for(int e=0; e< sys->nelectrons(s); e++) { in read()
139 overlap_matrix(s).Resize(sys->nelectrons(s),sys->nelectrons(s)); in run()
141 overlap_com(s).Resize(sys->nelectrons(s),sys->nelectrons(s)); in run()
143 norm(s).Resize(sys->nelectrons(s)); in run()
150 for(double i=1; i < 20; i++) cvg_tmp.push_back((sys->nelectrons(0)+sys->nelectrons(1))/i); in run()
166 overlap_com_cvg(i).Resize(sys->nelectrons(0),sys->nelectrons(0)); in run()
233 doublevar sum_com=sum/sys->nelectrons(0); in run()
243 for(int j=0; j< sys->nelectrons(0);j++) { in run()
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H A DExt_slat.cpp82 nelectrons=parent->spin.GetDim(0); in init()
88 moVal.Resize(nelectrons, nmo, 5); in init()
92 inverse.Resize(nelectrons, nelectrons); in init()
95 for(int e=0; e< nelectrons; e++) { in init()
118 nelectrons=parent->spin.GetDim(0); in generateStorage()
120 store->inverse_temp.Resize(nelectrons, nelectrons); in generateStorage()
178 for(int e=0; e< nelectrons; e++) in updateVal()
323 for(int e=0; e< nelectrons; e++) { in calcLap()
332 Array2 <doublevar> modet(nelectrons, nelectrons); in calcLap()
334 for(int i=0; i< nelectrons; i++) { in calcLap()
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H A DJastrow_wf_calc.cpp126 for(int i=0; i< nelectrons; i++) in sumElecElec()
138 for(int i=0; i< nelectrons; i++) in sumElecElec()
147 for(int i=0; i< nelectrons; i++) in sumElecElec()
156 Array3 <doublevar> driftij(nelectrons, nelectrons,5); in sumElecElec()
157 Array3 <doublevar> driftion_i(nelectrons, nelectrons,5); in sumElecElec()
158 Array3 <doublevar> driftion_j(nelectrons, nelectrons,5); in sumElecElec()
172 for(int i=0; i< nelectrons; i++) in sumElecElec()
197 for(int i=0; i< nelectrons; i++) in sumElecElec()
199 int istride=i*nelectrons; in sumElecElec()
302 for(int i=0; i< nelectrons; i++) in sumElecElec()
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H A DJastrow_wf.cpp78 nelectrons=dataptr->nelectrons; in init()
81 derivatives.Resize(nelectrons, 5); in init()
82 valPartialSum.Resize(nelectrons); in init()
83 ionPartialSum.Resize(nelectrons); in init()
85 elecPartialSum.Resize(nelectrons, nelectrons); in init()
86 a_kval.Resize(nions, nelectrons); in init()
89 for(int j=0; j < nelectrons; j++) in init()
128 for(int e=0; e< nelectrons; e++) in updateVal()
383 for(int e=0; e< nelectrons; e++) in calcVal()
495 for(int i=0; i< nelectrons; i++) in calcLap()
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H A DJastrow_wf_data.cpp41 espin(0)=sys->nelectrons(0); in read()
42 espin(1)=sys->nelectrons(1); in read()
50 if(espin(0)+espin(1) != sys->nelectrons(0)+sys->nelectrons(1)) { in read()
56 nelectrons=espin(0)+espin(1); in read()
71 facco=nelectrons-1; in read()
77 facco=(nelectrons-1)*faccp; in read()
81 faccp=1.0/nelectrons; in read()
98 spin.Resize(nelectrons); in read()
360 eecusp.Resize(5, nelectrons, nelectrons); in read()
363 bupdate.Resize(nelectrons); in read()
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/dports/science/qwalk/mainline-1.0.1-300-g1b7e381/src/system/
H A DSample_point.cpp63 int nelectrons=sample->electronSize(); in savePos() local
66 electronpos.Resize(nelectrons); in savePos()
67 for(int i=0; i< nelectrons; i++) { in savePos()
74 for(int i=0; i< nelectrons; i++) { in savePos()
81 int nelectrons=sample->electronSize(); in restorePos() local
83 for(int i=0; i< nelectrons; i++) in restorePos()
90 int nelectrons; in mpiReceive() local
93 electronpos.Resize(nelectrons); in mpiReceive()
97 for(int e=0; e< nelectrons; e++) { in mpiReceive()
108 int nelectrons=electronpos.GetDim(0); in mpiSend() local
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H A DSHO_sample.cpp34 store->pointdist_temp.Resize(5,nelectrons); in generateStorage()
48 for(int j=e; j < nelectrons; j++) in saveUpdate()
68 for(int j=e; j < nelectrons; j++) in restoreUpdate()
85 nelectrons=parent->nelectrons(0)+parent->nelectrons(1); in init()
87 elecpos.Resize(nelectrons, 3); in init()
89 pointdist.Resize(5, nelectrons, nelectrons); in init()
91 elecDistStale.Resize(nelectrons); in init()
103 for(int e=0; e< nelectrons; e++) { in randomGuess()
159 for(int e=0; e< nelectrons; e++) { in rawOutput()
181 is >> nelectrons; in rawInput()
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H A DRing_sample.cpp49 for(int j=e; j < nelectrons; j++) in saveUpdate()
69 for(int j=e; j < nelectrons; j++) in restoreUpdate()
121 for(int e=0; e< nelectrons; e++) { in updateEEDist()
156 nelectrons=parent->nelectrons(0)+parent->nelectrons(1); in init()
158 elecpos.Resize(nelectrons, 3); in init()
162 pointdist.Resize(5, nelectrons, nelectrons); in init()
164 elecDistStale.Resize(nelectrons); in init()
176 for(int e=0; e< nelectrons; e++) { in randomGuess()
254 for(int e=0; e< nelectrons; e++) in rawOutput()
298 is >> nelectrons; in rawInput()
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H A DMolecular_sample.cpp51 for(int j=e; j < nelectrons; j++) in saveUpdate()
89 for(int e=0; e< nelectrons; e++) in updateEIDist()
125 for(int e=0; e< nelectrons; e++) in updateEEDist()
178 nelectrons=parent->nelectrons(0)+parent->nelectrons(1); in init()
180 elecpos.Resize(nelectrons, 3); in init()
184 pointdist.Resize(5, nelectrons, nelectrons); in init()
186 elecDistStale.Resize(nelectrons); in init()
187 ionDistStale.Resize(nelectrons); in init()
224 if(e< nelectrons) { in randomGuess()
243 for(;e<nelectrons; e++) in randomGuess()
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H A DHEG_sample.cpp45 for(int j=e; j < nelectrons; j++) in saveUpdate()
61 for(int j=e; j < nelectrons; j++) in restoreUpdate()
87 for(int e=0; e< nelectrons; e++) { in updateEEDist()
94 for(int e=0; e< nelectrons; e++) { in updateEEDist()
226 nelectrons=parent->nelectrons(0)+parent->nelectrons(1); in init()
228 elecpos.Resize(nelectrons, 3); in init()
229 pointdist.Resize(nelectrons, nelectrons,5); in init()
271 for(int e=0; e<nelectrons; e++) in randomGuess()
361 for(int e=0; e< nelectrons; e++) in rawOutput()
383 is >> nelectrons; in rawInput()
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H A DPeriodic_sample.cpp50 for(int j=e; j < nelectrons; j++) in saveUpdate()
69 for(int j=e; j < nelectrons; j++) in restoreUpdate()
83 for(int e=0; e< nelectrons; e++) { in updateEIDist()
184 nelectrons=parent->nelectrons(0)+parent->nelectrons(1); in init()
186 elecpos.Resize(nelectrons, 3); in init()
188 pointdist.Resize(nelectrons, nelectrons,5); in init()
195 ionDistStale.Resize(nelectrons); in init()
196 cenDistStale.Resize(nelectrons); in init()
318 if(e< nelectrons) { in randomGuess()
333 for(;e<nelectrons; e++) in randomGuess()
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H A DMolecular_system.cpp168 int nelectrons=sample->electronSize(); in calcLocWithTestPos() local
169 Vtest.Resize(nelectrons + 1); in calcLocWithTestPos()
192 for(int i=1; i< nelectrons; i++) { in calcLocWithTestPos()
222 for(int e=0; e< nelectrons; e++) in calcLoc()
256 for(int i=0; i< nelectrons; i++) in calcLoc()
270 for(int e=0; e< nelectrons; e++) { in calcLoc()
350 onebody.Resize(nelectrons); in separatedLocal()
351 twobody.Resize(nelectrons,nelectrons); in separatedLocal()
357 for(int e=0; e< nelectrons; e++) { in separatedLocal()
364 for(int i=0; i< nelectrons; i++) { in separatedLocal()
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/dports/science/qwalk/mainline-1.0.1-300-g1b7e381/src/method/
H A DReptation_method.h57 electronpos.Resize(nelectrons); in savePos()
58 for(int i=0; i< nelectrons; i++) { in savePos()
68 for(int i=0; i< nelectrons; i++) in restorePos()
80 for(int e=0; e< nelectrons; e++) { in write()
95 string dummy; int nelectrons; in read() local
104 is >> dummy >> nelectrons; in read()
107 electronpos.Resize(nelectrons); in read()
127 MPI_Send(nelectrons, node); in mpiSend()
136 int nelectrons; in mpiReceive() local
137 MPI_Recv(nelectrons,node); in mpiReceive()
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H A DMaximize_method.cpp84 Array2 <doublevar> temphessian(3*nelectrons,3*nelectrons); in run()
85 Array2 <doublevar> inverse_hessian(3*nelectrons,3*nelectrons); in run()
93 for(int e=0; e< nelectrons; e++) { in run()
112 for(int e=0; e< nelectrons; e++) { in run()
142 maximize_config(i).nelectrons = nelectrons; in run()
434 for(int e=0; e< nelectrons; e++) { in maximize()
441 maximizer.maccheckgrad(allpos.v,nelectrons*3,0.001,nelectrons*3); in maximize()
459 Array2 <doublevar> temphessian(nelectrons*3,nelectrons*3); in hessian_vary_step()
492 for(int e=0; e<nelectrons; e++) { in write_hessian_vary_step_json()
735 for(int e=0; e<nelectrons; e++) { in write()
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H A DTest_method.cpp42 nelectrons=sysprop->nelectrons(0)+sysprop->nelectrons(1); in read()
170 for(int i=0; i< nelectrons; i++) { in run()
181 for(int e=0; e < nelectrons; e++) { in run()
301 Array1 <Wf_return> base_wfval(nelectrons),test_wfval(nelectrons); in testParmDeriv()
310 for(int e=0; e< nelectrons; e++) { in testParmDeriv()
369 for(int e=0; e < nelectrons; e++){ in plotCusp()
405 for(int e=0; e < nelectrons; e++){ in plotCusp()
434 for(int e=0; e < nelectrons; e++){ in plotCusp()
494 for(int j=0; j< nelectrons; j++) { in testBackflow()
560 bare << nelectrons << endl; in testBackflow()
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