/dports/science/qwalk/mainline-1.0.1-300-g1b7e381/src/wavefunction/ |
H A D | BCS_wf.cpp | 58 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() [all …]
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H A D | Backflow_wf.cpp | 35 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() [all …]
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H A D | Slat_wf.h | 234 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() [all …]
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H A D | Jastrow2_two.cpp | 47 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 [all …]
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H A D | Backflow_wf_data.cpp | 19 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() [all …]
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H A D | Jastrow2_wf.cpp | 221 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() [all …]
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H A D | Slat_wf_data.cpp | 150 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() [all …]
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H A D | BCS_wf_data.cpp | 63 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()
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H A D | Wavefunction.cpp | 31 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()
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/dports/science/qwalk/mainline-1.0.1-300-g1b7e381/src/attic/ |
H A D | Ext_slat_data.cpp | 65 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() [all …]
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H A D | Onebody_int_method.cpp | 58 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() [all …]
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H A D | Ext_slat.cpp | 82 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() [all …]
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H A D | Jastrow_wf_calc.cpp | 126 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() [all …]
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H A D | Jastrow_wf.cpp | 78 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() [all …]
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H A D | Jastrow_wf_data.cpp | 41 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() [all …]
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/dports/science/qwalk/mainline-1.0.1-300-g1b7e381/src/system/ |
H A D | Sample_point.cpp | 63 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 [all …]
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H A D | SHO_sample.cpp | 34 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() [all …]
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H A D | Ring_sample.cpp | 49 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() [all …]
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H A D | Molecular_sample.cpp | 51 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() [all …]
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H A D | HEG_sample.cpp | 45 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() [all …]
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H A D | Periodic_sample.cpp | 50 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() [all …]
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H A D | Molecular_system.cpp | 168 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() [all …]
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/dports/science/qwalk/mainline-1.0.1-300-g1b7e381/src/method/ |
H A D | Reptation_method.h | 57 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() [all …]
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H A D | Maximize_method.cpp | 84 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() [all …]
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H A D | Test_method.cpp | 42 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() [all …]
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