/dports/science/quantum-espresso/q-e-qe-6.7.0/PHonon/Gamma/ |
H A D | dielec.f90 | 41 epsilon0(:,:) = 0.d0 110 epsilon0(ipol,jpol) = epsilon0(ipol,jpol) + 4.0d0*w*work(ibnd,ipol) 117 CALL mp_sum( epsilon0, intra_pool_comm ) 126 epsilon0(ipol,ipol) = epsilon0(ipol,ipol) + 1.0d0
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H A D | phcg.f90 | 194 epsilon0(kpol,jpol)*coeff/deltatau * & 292 READ(iunres,*,END=1,err=1) epsilon0 296 CALL mp_bcast(epsilon0,ionode_id,world_comm) 318 WRITE(iunres,*) epsilon0 330 /(epsilon0(i,j)+2.0_dp) 332 chi(i,j) = epsilon0(i,j)*omega/fpi 458 chi(i,j) = (epsilon0(i,j)-1.0_dp)*3.0_dp*omega/fpi & 459 /(epsilon0(i,j)+2.0_dp) 461 chi(i,j) = epsilon0(i,j)*omega/fpi 467 WRITE(stdout,'(3f10.6,5x,3e14.6)') ( (epsilon0(i,j), j=1,3), & [all …]
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H A D | cgcom.f90 | 55 epsilon0(3,3) variable
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/dports/biology/protomol/protomol/applications/iSGProtomol-app/forces/ |
H A D | iSGLennardJonesTableForce.h | 58 Real epsilonA, epsilonB, epsilon0, epsilon1; in operator() local 278 epsilon0 = B0 / (4.0 * sig60);} in operator() 281 epsilon0 = 0.0;} in operator() 291 epsilonA = (myStage - Lambda) * epsilon0; in operator() 316 deltaMu = 4.0 * (epsilon1 * (Vr12B - Vr6B) - epsilon0 * (Vr12A - Vr6A)) in operator() 318 epsilon0 * Vr12A * (2.0 * Vr6A - 1.0)); in operator() 369 epsilon0 = B0 / (4.0 * sig60);} in operator() 372 epsilon0 = 0.0;} in operator() 382 epsilonA = (myStage - Lambda) * epsilon0; in operator() 413 deltaMu = 4.0 * (epsilon1 * (Vr12B - Vr6B) - epsilon0 * (Vr12A - Vr6A)) in operator() [all …]
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/dports/math/freefem++/FreeFem-sources-4.6/plugin/seq/ |
H A D | MetricKuate.cpp | 64 R epsilon0 = 1e-5, precision = 1e-15, delta = 1e-10; in metrique() local 159 if (r0 <= epsilon0) { in metrique() 160 epsilon0 = r0 * epsilon0; in metrique() 163 B = A = 1. / ((r0 - epsilon0) * (r0 - epsilon0)); in metrique() 164 R epsilon0min = epsilon0; in metrique() 170 epsilon0 = Tabepsilon[ee]; in metrique() 171 if (r0 <= epsilon0) { in metrique() 172 epsilon0 = r0 * epsilon0; in metrique() 175 assert(r0 > epsilon0); in metrique() 176 R0 = r0 / (r0 - epsilon0); in metrique() [all …]
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/dports/science/py-ase/ase-3.22.0/ase/test/forcefields/ |
H A D | test_qmmm.py | 7 from ase.calculators.tip3p import TIP3P, epsilon0, sigma0, rOH, angleHOH 25 i = LJInteractions({('O', 'O'): (epsilon0, sigma0)}) 29 epsilon_mm = np.array([0, 0, epsilon0]) 31 epsilon_qm = np.array([0, 0, epsilon0])
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H A D | test_rattle.py | 3 from ase.calculators.tip3p import TIP3P, epsilon0, sigma0, rOH, angleHOH 13 i = LJInteractions({('O', 'O'): (epsilon0, sigma0)})
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H A D | test_combine_mm2.py | 6 from ase.calculators.tip3p import TIP3P, epsilon0, sigma0 49 eps = np.array([epsilon0, 0, 0])
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H A D | test_combine_mm.py | 16 from ase.calculators.tip3p import epsilon0 as eps3 18 from ase.calculators.tip4p import epsilon0 as eps4
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/dports/science/py-scipy/scipy-1.7.1/scipy/constants/ |
H A D | codata.py | 1711 epsilon0 = value('vacuum electric permittivity') variable 1722 sqrt(mu0 / epsilon0), 'ohm', 1723 sqrt(mu0 / epsilon0) * 0.5 * ( 1725 + physical_constants['vacuum electric permittivity'][2] / epsilon0))
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/dports/math/geogram/geogram-1.7.7/src/lib/exploragram/optimal_transport/ |
H A D | optimal_transport.cpp | 213 double epsilon0 = 0.0; in optimize_full_Newton() local 244 if(epsilon0 == 0.0) { in optimize_full_Newton() 245 epsilon0 = measure_of_smallest_cell_; in optimize_full_Newton() 247 epsilon0 = std::min(epsilon0, nu(i)); in optimize_full_Newton() 250 epsilon0 = std::min(epsilon0, air_fraction_ * total_mass_); in optimize_full_Newton() 252 epsilon0 = 0.5 * epsilon0; in optimize_full_Newton() 306 << "(>=?)" << epsilon0 << std::endl; in optimize_full_Newton() 314 (measure_of_smallest_cell_ >= epsilon0) && ( in optimize_full_Newton()
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/dports/science/dakota/dakota-6.13.0-release-public.src-UI/packages/external/trilinos/packages/teuchos/parser/src/ |
H A D | Teuchos_FiniteAutomaton.cpp | 161 int epsilon0 = get_epsilon0(out); in unite() local 163 add_transition(out, start_state, epsilon0, a_offset); in unite() 175 int epsilon0 = get_epsilon0(out); in concat() local 178 add_transition(out, i, epsilon0, b_offset); in concat() 196 int epsilon0 = get_epsilon0(out); in plus() local 200 add_transition(out, i, epsilon0, new_accept_state); in plus() 217 int epsilon0 = get_epsilon0(out); in maybe() local 225 add_transition(out, last, epsilon0, i + offset); in maybe() 230 add_transition(out, last, epsilon0, new_accept_state); in maybe() 261 int epsilon0 = get_epsilon0(fa); in get_epsilon_closure() local [all …]
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/dports/science/py-ase/ase-3.22.0/ase/test/calculator/ |
H A D | test_orca_qmmm.py | 2 from ase.calculators.tip4p import TIP4P, epsilon0, sigma0 12 lj = LJInteractions({('O', 'O'): (epsilon0, sigma0)})
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/dports/science/InsightToolkit/ITK-5.0.1/Modules/Core/Common/test/ |
H A D | itkSinRegularizedHeavisideStepFunctionTest1.cxx | 34 constexpr double epsilon0 = 1.0; in itkSinRegularizedHeavisideStepFunctionTest1() local 37 TEST_SET_GET_VALUE( epsilon0, functionBase0->GetEpsilon() ); in itkSinRegularizedHeavisideStepFunctionTest1()
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H A D | itkAtanRegularizedHeavisideStepFunctionTest1.cxx | 34 constexpr double epsilon0 = 1.0; in itkAtanRegularizedHeavisideStepFunctionTest1() local 37 TEST_SET_GET_VALUE( epsilon0, functionBase0->GetEpsilon() ); in itkAtanRegularizedHeavisideStepFunctionTest1()
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/dports/science/thermofun/thermofun-0.3.8/ThermoFun/Substances/Solvent/ |
H A D | WaterElectroFernandez1997.cpp | 25 auto epsilon0 = 8.854187817e-12; in epsilonF() local 37 auto A = Na*pow(mu,2)*rho*g/M/epsilon0/k/T; in epsilonF() 38 auto B = Na*alfa*rho/3/M/epsilon0; in epsilonF()
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/dports/science/clhep/2.4.1.0/CLHEP/Units/Units/ |
H A D | PhysicalConstants.h | 91 static constexpr double epsilon0 = 1./(c_squared*mu0); variable 96 static constexpr double elm_coupling = e_squared/(4*pi*epsilon0);
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H A D | GlobalPhysicalConstants.h | 23 using CLHEP::epsilon0;
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/dports/science/colt/colt/src/cern/clhep/ |
H A D | PhysicalConstants.java | 91 public static final double epsilon0 = 1./(c_squared*mu0); field in PhysicalConstants 96 public static final double elm_coupling = e_squared/(4*pi*epsilon0);
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/dports/science/py-gpaw/gpaw-21.6.0/gpaw/utilities/ |
H A D | watermodel.py | 3 from ase.calculators.tip3p import qH, sigma0, epsilon0 10 A = 4 * epsilon0 * sigma0**12 11 B = -4 * epsilon0 * sigma0**6
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/dports/science/py-ase/ase-3.22.0/ase/test/calculator/turbomole/ |
H A D | test_turbomole_qmmm.py | 7 from ase.calculators.tip3p import TIP3P, epsilon0, sigma0, rOH, angleHOH 22 interaction = LJInteractions({('O', 'O'): (epsilon0, sigma0)})
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/dports/science/py-ase/ase-3.22.0/ase/calculators/ |
H A D | tip3p.py | 10 epsilon0 = 0.1521 * units.kcal / units.mol variable 82 e = 4 * epsilon0 * (c12 - c6) 84 F = (24 * epsilon0 * (2 * c12 - c6) / d2 * t -
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/dports/science/gabedit/GabeditSrc251_300720/src/Utils/ |
H A D | Constants.h | 19 #define epsilon0 (8.854187817e-12) macro
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/dports/science/lammps/lammps-stable_29Sep2021/src/DIELECTRIC/ |
H A D | fix_polarize_bem_gmres.cpp | 309 double epsilon0 = force->dielectric; in compute_induced_charges() local 359 buffer[idx] = (1 - em[i]) * sigma_f - epsilon0 * ed[i] * dot / (4 * MY_PI); in compute_induced_charges() 587 double epsilon0 = force->dielectric; in apply_operator() local 633 buffer[idx] = em[i] * w[idx] + epsilon0 * ed[i] * dot / (4 * MY_PI); in apply_operator() 657 double epsilon0 = force->dielectric; in update_residual() local 706 buffer[idx] = (1 - em[i]) * sigma_f - em[i] * w[idx] - epsilon0 * ed[i] * dot / (4 * MY_PI); in update_residual()
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H A D | fix_polarize_bem_icc.cpp | 219 double epsilon0 = force->dielectric; in compute_induced_charges() local 254 q_bound = (1.0 / em[i] - 1) * q_free - epsilon0 * (ed[i] / (2 * em[i])) * dot * area[i]; in compute_induced_charges() 291 omega * ((1.0 / em[i] - 1) * q_free - epsilon0 * (ed[i] / em[i]) * dot * area[i]); in compute_induced_charges()
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