Searched defs:pairpot (Results 1 – 12 of 12) sorted by relevance
| /dports/science/cp2k-data/cp2k-7.1.0/src/ |
| H A D | qs_dftb_types.F | 80 SUBROUTINE qs_dftb_pairpot_init(pairpot) argument
82 POINTER :: pairpot local
107 SUBROUTINE qs_dftb_pairpot_create(pairpot, ngrd, llm, spdim) argument
108 TYPE(qs_dftb_pairpot_type) :: pairpot local
134 SUBROUTINE qs_dftb_pairpot_release(pairpot) argument
136 POINTER :: pairpot local
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| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
| H A D | qs_dftb_types.F | 80 SUBROUTINE qs_dftb_pairpot_init(pairpot) argument
82 POINTER :: pairpot local
107 SUBROUTINE qs_dftb_pairpot_create(pairpot, ngrd, llm, spdim) argument
108 TYPE(qs_dftb_pairpot_type) :: pairpot local
134 SUBROUTINE qs_dftb_pairpot_release(pairpot) argument
136 POINTER :: pairpot local
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| /dports/science/qmcpack/qmcpack-3.11.0/src/QMCHamiltonians/ |
| H A D | SOECPotential.cpp | 56 RealType pairpot = PP[iat]->evaluateOne(P, iat, Psi, jel, dist[iat], -displ[iat]); in evaluate() local
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| H A D | NonLocalECPComponent.cpp | 157 RealType pairpot = czero; in calculateProjector() local
339 RealType pairpot = 0; in evaluateOneWithForces() local
520 RealType pairpot = 0; in evaluateOneWithForces() local
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| H A D | CoulombPotential.h | 212 T pairpot; in evaluate_spAA() local
259 T pairpot; in evaluate_spAB() local
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| H A D | NonLocalECPotential.deriv.cpp | 68 ValueType pairpot; in evaluateValueAndDerivatives() local
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| H A D | LocalECPotential.cpp | 157 Return_t esum(0), pairpot; in evaluate_sp() local
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| H A D | NonLocalECPotential.cpp | 179 …RealType pairpot = PP[iat]->evaluateOneWithForces(P, iat, Psi, jel, dist[iat], -displ[iat], forces… in evaluateImpl() local
202 … RealType pairpot = PP[iat]->evaluateOne(P, iat, Psi, jel, dist[iat], -displ[iat], use_DLA); in evaluateImpl() local
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| H A D | SOECPComponent.cpp | 209 RealType pairpot = std::real(sint) / TWOPI; in evaluateOne() local
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| H A D | CoulombPBCAA.cpp | 206 RealType pairpot = z * Zat[jpart] * rVs->splint(dist[jpart]) / dist[jpart]; in evaluate_sp() local
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| H A D | CoulombPBCAB.cpp | 216 Return_t pairpot = z * Zat[a] * Vat[a]->splint(dist[a]) / dist[a]; in evaluate_sp() local
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| /dports/science/qmcpack/qmcpack-3.11.0/nexus/lib/ |
| H A D | qmcpack_input.py | 2134 pairpot = QIxmlFactory( variable
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