| /dports/science/qwalk/mainline-1.0.1-300-g1b7e381/src/system/ |
| H A D | Molecular_system.cpp | 183 Vtest(nelectrons)+=-sample->getIonCharge(i)/R(0); in calcLocWithTestPos()
228 elecIon+=sample->getIonCharge(i)/R(0); in calcLoc()
247 IonIon+=sample->getIonCharge(i)*sample->getIonCharge(j)/r; in calcLoc()
278 fieldPot+=sample->getIonCharge(i)*electric_field(d)*pos(d); in calcLoc()
360 onebody(e)-=sample->getIonCharge(i)/R(0); in separatedLocal()
395 tmpder(d)=-sample->getIonCharge(ion)*R(d+2)/(R(1)*R(0)); in locDerivative()
419 der(d)-=sample->getIonCharge(ion)*sample->getIonCharge(j)*vec(d)/(r2*r); in locDerivative()
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| H A D | SHO_system.h | 63 virtual doublevar getIonCharge(const int number) in getIonCharge() function
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| H A D | Ring_system.h | 90 virtual doublevar getIonCharge(const int number) in getIonCharge() function
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| H A D | Ring_sample.h | 57 doublevar getIonCharge(const int ion) in getIonCharge() function
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| H A D | SHO_sample.h | 56 doublevar getIonCharge(const int ion) in getIonCharge() function
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| H A D | System.h | 138 virtual doublevar getIonCharge(const int number)=0;
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| H A D | Molecular_sample.h | 56 doublevar getIonCharge(const int ion) in getIonCharge() function
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| H A D | Molecular_system.h | 78 doublevar getIonCharge(const int ion) in getIonCharge() function
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| H A D | HEG_sample.h | 60 doublevar getIonCharge(const int ion) in getIonCharge() function
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| H A D | HEG_system.h | 95 doublevar getIonCharge(const int ion) { in getIonCharge() function
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| H A D | Periodic_sample.h | 60 doublevar getIonCharge(const int ion) in getIonCharge() function
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| H A D | Sample_point.h | 161 virtual doublevar getIonCharge(const int number)=0;
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| H A D | Periodic_system.h | 91 doublevar getIonCharge(const int ion) in getIonCharge() function
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| H A D | Pseudopotential.cpp | 314 v_l(l) += sample->getIonCharge(at)/r(0); in getRadial()
330 v_l(l,0) += sample->getIonCharge(at)/r(0); in getRadial()
332 v_l(l,d+1) -= sample->getIonCharge(at)*r(d+2)/(r(0)*r(1)); in getRadial()
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| H A D | Pseudopotential_so.cpp | 267 v_jl(j,l) += sample->getIonCharge(at)/r(0); in getRadial()
291 v_jl(j,l,0) += sample->getIonCharge(at)/r(0); in getRadial()
293 v_jl(j,l,d+1) -= sample->getIonCharge(at)*r(d+2)/(r(0)*r(1)); in getRadial()
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| H A D | Molecular_sample.cpp | 409 doublevar z=getIonCharge(at); in rawInput()
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| H A D | Periodic_sample.cpp | 551 doublevar z=getIonCharge(at); in rawInput()
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| /dports/science/qwalk/mainline-1.0.1-300-g1b7e381/src/attic/ |
| H A D | Onebody_int_method.cpp | 335 doublevar charge=mywalker->getIonCharge(at); in run()
366 doublevar charge=mywalker->getIonCharge(at)-totcharge(at); in run()
368 chargeaccp+=mywalker->getIonCharge(at); in run()
375 zpolep+=mywalker->getIonCharge(at)*dcomplex(cos(2*pi*gvec(2,2)*pos(2)), in run()
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| /dports/science/qwalk/mainline-1.0.1-300-g1b7e381/src/method/ |
| H A D | Plot_method.cpp | 418 os << " " << mywalker->getIonCharge(at) << " 0.0000 " << pos(0) in run()
435 os << " " << mywalker->getIonCharge(at) << " 0.0000 " << pos(0) in run()
477 os << " " << mywalker->getIonCharge(at) << " 0.0000 " << pos(0) in run()
668 os << " " << mywalker->getIonCharge(at) << " 0.0000 " << pos(0) in plot_tbdm_file()
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| H A D | Nodes_method.cpp | 303 os << " " << mywalker->getIonCharge(at) << " 0.0000 " << pos(0) in run()
455 os << " " << mywalker->getIonCharge(at) << " 0.0000 " << pos(0) in run()
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| H A D | Split_sample.cpp | 604 doublevar charge=sample->getIonCharge(closest_ion); in getDriftEtc()
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| /dports/science/qwalk/mainline-1.0.1-300-g1b7e381/src/properties/ |
| H A D | Average_quadrupole.cpp | 30 doublevar charge=sample->getIonCharge(at); in evaluate()
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| H A D | Properties.cpp | 102 atominfo(i,0)=sys->getIonCharge(i); in init()
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| H A D | Average_generator.cpp | 110 doublevar charge=sample->getIonCharge(at); in evaluate()
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