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/dports/math/py-sympy/sympy-1.9/sympy/physics/units/tests/
H A Dtest_unit_system_cgs_gauss.py5 from sympy.physics.units.definitions.unit_definitions import statcoulomb, coulomb, second, gram, ce…
13 assert convert_to(statcoulomb, coulomb, cgs_gauss) == 5*coulomb/149896229
14 assert convert_to(coulomb, statcoulomb, cgs_gauss) == 149896229*statcoulomb/5
16 …assert convert_to(coulomb, sqrt(gram*centimeter**3)/second, cgs_gauss) == 149896229*centimeter**(S…
19 assert convert_to(coulomb, statcoulomb, SI) == coulomb
20 assert convert_to(statcoulomb, coulomb, SI) == statcoulomb
39 …o(coulomb_constant, newton*meter**2/coulomb**2, cgs_gauss) == 22468879468420441*meter**2*newton/(2…
40 …vert_to(coulomb_constant, newton*meter**2/coulomb**2, SI) == 22468879468420441*meter**2*newton/(25…
43 …assert NS(convert_to(coulomb_constant, newton*meter**2/coulomb**2, SI)) == '8987551787.36818*meter…
/dports/science/xtb/xtb-6.4.1/TESTSUITE/
H A Dcoulomb.f9048 type(TCoulomb) :: coulomb local
67 call init(coulomb, env, mol)
106 call coulomb%update(env, mol)
112 call coulomb%update(env, mol)
128 call coulomb%update(env, mol)
136 call coulomb%update(env, mol)
219 type(TCoulomb) :: coulomb local
395 type(TKlopmanOhno) :: coulomb local
657 type(TKlopmanOhno) :: coulomb local
857 type(TKlopmanOhno) :: coulomb local
[all …]
H A Deeq.f9033 type(TGaussianSmeared) :: coulomb local
48 call init(coulomb, env, mol, alp)
73 call eeq%chargeEquilibration(env, mol, coulomb, cn, dcndr, dcndL, &
143 type(TGaussianSmeared) :: coulomb local
168 call init(coulomb, env, mol, alp)
198 call eeq%chargeEquilibration(env, mol, coulomb, cn, dcndr, dcndL, &
219 call coulomb%update(env, mol)
226 call coulomb%update(env, mol)
253 call coulomb%update(env, mol)
264 call coulomb%update(env, mol)
[all …]
/dports/science/lammps/lammps-stable_29Sep2021/src/LATTE/
H A Dfix_latte.cpp80 coulomb = 0; in FixLatte()
84 coulomb = 1; in FixLatte()
133 if (coulomb) { in init()
152 if (coulomb && qpotential == nullptr) { in init()
243 if (coulomb) { in post_force()
290 if (coulomb) forces = &flatte[0][0]; in post_force()
303 if (coulomb) { in post_force()
351 if (coulomb) bytes += (double)nmax * sizeof(double); in memory_usage()
352 if (coulomb) bytes += (double)nmax*3 * sizeof(double); in memory_usage()
/dports/science/jdftx/jdftx-1.6.0/jdftx/core/
H A DCoulomb.cpp37 { std::shared_ptr<Coulomb> coulomb; in createCoulomb() local
38 recreateCoulomb(gInfo, coulomb, purpose); in createCoulomb()
39 return coulomb; in createCoulomb()
44 { std::shared_ptr<Coulomb> coulomb; in createCoulomb() local
45 recreateCoulomb(gInfo, gInfoWfns, coulomb, coulombWfns); in createCoulomb()
46 return coulomb; in createCoulomb()
51 { if(coulomb) in coulombInit()
53 CoulombType* coulombPtr = (CoulombType*)coulomb.get(); in coulombInit()
74 coulombInit<CoulombPeriodic>(gInfo, coulomb, *this); in recreateCoulomb()
97 recreateCoulomb(gInfo, coulomb); in recreateCoulomb()
[all …]
/dports/science/py-OpenFermion/OpenFermion-1.3.0/src/openfermion/hamiltonians/
H A Dhubbard.py23 coulomb, argument
114 tunneling, coulomb,
119 coulomb, chemical_potential,
124 def _spinful_fermi_hubbard_model(x_dimension, y_dimension, tunneling, coulomb, argument
167 down_index(site), coulomb,
179 def _spinless_fermi_hubbard_model(x_dimension, y_dimension, tunneling, coulomb, argument
209 right_neighbor, coulomb,
216 bottom_neighbor, coulomb,
/dports/science/dftbplus/dftbplus-19.1/prog/dftb+/lib_dftb/
H A Dmake.deps15 _mod_dftbp_coulomb: coulomb.o
16 _mod_dftbp_coulomb = $(coulomb.o)
19 coulomb.o = coulomb.o $(_mod_dftbp_environment) $(_mod_dftbp_assert) $(common.fypp) $(_mod_dftbp_ac…
20 _mod_dftbp_coulomb: coulomb.o
21 _mod_dftbp_coulomb = $(coulomb.o)
26 coulomb.o = coulomb.o $(_mod_dftbp_environment) $(_mod_dftbp_assert) $(common.fypp) $(_mod_dftbp_ac…
27 _mod_dftbp_coulomb: coulomb.o
28 _mod_dftbp_coulomb = $(coulomb.o)
31 coulomb.o = coulomb.o $(_mod_dftbp_environment) $(_mod_dftbp_assert) $(common.fypp) $(_mod_dftbp_ac…
32 _mod_dftbp_coulomb: coulomb.o
[all …]
/dports/science/py-gpaw/gpaw-21.6.0/gpaw/test/exx/
H A Dtest_forces_ut.py17 from gpaw.hybrids.coulomb import coulomb_interaction
39 coulomb = coulomb_interaction(omega, wfs.gd, kd)
42 F_v = calculate_forces(wfs, coulomb, sym, paw_s)[0] * Ha / Bohr
47 em = energy(calc, sym, coulomb)
50 ep = energy(calc, sym, coulomb)
134 def energy(calc, sym, coulomb): argument
138 e1, e2 = calculate_energy(kpts, paw_s[0], wfs, sym, coulomb, wfs.spos_ac)
/dports/science/nwchem-data/nwchem-7.0.2-release/src/basis/libraries/
H A Dx2c-coulomb-fitting9 basis "H_x2c-coulomb-fitting" SPHERICAL
24 basis "He_x2c-coulomb-fitting" SPHERICAL
39 basis "Li_x2c-coulomb-fitting" SPHERICAL
89 basis "Be_x2c-coulomb-fitting" SPHERICAL
139 basis "B_x2c-coulomb-fitting" SPHERICAL
189 basis "C_x2c-coulomb-fitting" SPHERICAL
239 basis "N_x2c-coulomb-fitting" SPHERICAL
289 basis "O_x2c-coulomb-fitting" SPHERICAL
339 basis "F_x2c-coulomb-fitting" SPHERICAL
663 basis "P_x2c-coulomb-fitting" SPHERICAL
[all …]
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/basis/libraries/
H A Dx2c-coulomb-fitting9 basis "H_x2c-coulomb-fitting" SPHERICAL
24 basis "He_x2c-coulomb-fitting" SPHERICAL
39 basis "Li_x2c-coulomb-fitting" SPHERICAL
89 basis "Be_x2c-coulomb-fitting" SPHERICAL
139 basis "B_x2c-coulomb-fitting" SPHERICAL
189 basis "C_x2c-coulomb-fitting" SPHERICAL
239 basis "N_x2c-coulomb-fitting" SPHERICAL
289 basis "O_x2c-coulomb-fitting" SPHERICAL
339 basis "F_x2c-coulomb-fitting" SPHERICAL
663 basis "P_x2c-coulomb-fitting" SPHERICAL
[all …]
/dports/science/xtb/xtb-6.4.1/src/xtb/
H A Deeq.f90256 class(TCoulomb), intent(inout) :: coulomb local
300 nsh = sum(coulomb%itbl(2, :))
307 call coulomb%getCoulombMatrix(mol, jmat)
310 ii = coulomb%itbl(1, iat)
312 do ish = 1, coulomb%itbl(2, iat)
340 ii = coulomb%itbl(1, iat)
341 do ish = 1, coulomb%itbl(2, iat)
365 ii = coulomb%itbl(1, iat)
366 do ish = 1, coulomb%itbl(2, iat)
386 ii = coulomb%itbl(1, iat)
[all …]
/dports/science/votca/votca-2021.2-18560-gfbe18d971/xtp/xtp-2a31d70/src/tests/
H A Dtest_aomatrix.cc78 AOCoulomb coulomb;
79 coulomb.Fill(aobasis);
82 bool check_coulomb = coulomb.Matrix().isApprox(coulomb_ref, 0.00001);
88 cout << coulomb.Matrix() << endl;
91 Eigen::MatrixXd ps_invSqrt = coulomb.Pseudo_InvSqrt(1e-7);
106 Eigen::MatrixXd ps_invSqrtgw = coulomb.Pseudo_InvSqrt_GWBSE(overlap, 1e-7);
/dports/science/votca/votca-2021.2-18560-gfbe18d971/xtp/src/tests/
H A Dtest_aomatrix.cc78 AOCoulomb coulomb; in BOOST_AUTO_TEST_CASE() local
79 coulomb.Fill(aobasis); in BOOST_AUTO_TEST_CASE()
82 bool check_coulomb = coulomb.Matrix().isApprox(coulomb_ref, 0.00001); in BOOST_AUTO_TEST_CASE()
88 cout << coulomb.Matrix() << endl; in BOOST_AUTO_TEST_CASE()
91 Eigen::MatrixXd ps_invSqrt = coulomb.Pseudo_InvSqrt(1e-7); in BOOST_AUTO_TEST_CASE()
106 Eigen::MatrixXd ps_invSqrtgw = coulomb.Pseudo_InvSqrt_GWBSE(overlap, 1e-7); in BOOST_AUTO_TEST_CASE()
/dports/science/py-gpaw/gpaw-21.6.0/gpaw/test/
H A Dtest_coulomb.py3 from gpaw.coulomb import Coulomb
28 -0.5 * C.coulomb(nH, method='real'),
37 test['dual density'] = (-0.5 * C.coulomb(nH, nH.copy()),
41 test[method] = (-0.5 * C.coulomb(nH, method=method),
/dports/science/py-gpaw/gpaw-21.6.0/gpaw/hybrids/
H A Dwrapper.py6 from .coulomb import coulomb_interaction
51 self.coulomb = None
82 if self.coulomb is None:
83 self.coulomb = coulomb_interaction(self.omega, wfs.gd, wfs.kd)
106 self.coulomb, self.sym,
121 self.coulomb, self.sym,
142 self.coulomb,
/dports/science/jdftx/jdftx-1.6.0/jdftx/fluid/
H A DFluidSolver.cpp270 : e(e), gInfo(e.coulomb->gInfo), fsp(fsp), atpos(e.iInfo.species.size()) in FluidSolver()
324 …{ matrix3<> embedScaleMat = Diag(e.coulomb->embedScale); //lattice coordinate scale factor due to … in set()
327 pos = embedScaleMat * e.coulomb->wsOrig->restrict(pos - e.coulomb->xCenter); in set()
328 ScalarFieldTilde rhoExplicitTildeExpand = e.coulomb->embedExpand(rhoExplicitTilde); in set()
330 set_internal(rhoExplicitTildeExpand, e.coulomb->embedExpand(nCavityTilde)); in set()
342 if(A_rhoNonES) ((FluidSolver*)this)->A_rhoNonES = e.coulomb->embedShrink(A_rhoNonES); in get_Adiel_and_grad()
343 if(Adiel_rhoExplicitTilde) *Adiel_rhoExplicitTilde = e.coulomb->embedShrink(Adiel_rho_big); in get_Adiel_and_grad()
344 if(Adiel_nCavityTilde) *Adiel_nCavityTilde = e.coulomb->embedShrink(Adiel_n_big); in get_Adiel_and_grad()
345 …if(extraForces) *extraForces = Diag(e.coulomb->embedScale) * (*extraForces); //transform to origin… in get_Adiel_and_grad()
362 sTilde.push_back(e.coulomb->embedShrink(J(s))); in getSusceptibility()
/dports/science/erkale/erkale-8297aefe5aac9dbbb291e04c07661f3cff94a99a/src/completeness/
H A Dcompleteness_profile.cpp33 …ompute_completeness(const ElementBasisSet & bas, double min, double max, size_t Np, bool coulomb) { in compute_completeness() argument
34 return compute_completeness(bas,get_scanning_exponents(min,max,Np),coulomb); in compute_completeness()
39 …rof_t compute_completeness(const ElementBasisSet & bas, const arma::vec & scan_exp, bool coulomb) { in compute_completeness() argument
55 if(coulomb) in compute_completeness()
/dports/science/erkale-pseudopotentials/erkale-870e772f09631b3dbdd99a18e4f3d4786d684a01/src/completeness/
H A Dcompleteness_profile.cpp33 …ompute_completeness(const ElementBasisSet & bas, double min, double max, size_t Np, bool coulomb) { in compute_completeness() argument
34 return compute_completeness(bas,get_scanning_exponents(min,max,Np),coulomb); in compute_completeness()
39 …rof_t compute_completeness(const ElementBasisSet & bas, const arma::vec & scan_exp, bool coulomb) { in compute_completeness() argument
55 if(coulomb) in compute_completeness()
/dports/science/py-chempy/chempy-0.8.2/chempy/electrochemistry/tests/
H A Dtest_nernst.py27 coulomb = default_units.coulomb
29 assert allclose(1000 * v, 60.605 * J / coulomb, rtol=1e-4)
/dports/science/py-pymol/pymol-open-source-2.4.0/test/inp/
H A DC1090coulomb.pml10 map_new t1,coulomb,0.5,phe,5
12 map_new t2,coulomb,0.5,phe,5
13 map_new t3,coulomb,0.5,phe,5,state=-3
/dports/science/lammps/lammps-stable_29Sep2021/examples/python/
H A DREADME.pair_python18 coulomb contributions, pair style hybrid/overload is used to combine
19 the python style containing the Lennard-Jones part with the long-range coulomb.
31 with cutoff coulomb interactions.
32 Please note, that tabulating long-range coulomb has a systematic error in
35 are held rigid with fix shake. To enable long-range coulomb the coul/cut
40 The final example shows how to combine long-range coulomb with tabulation
/dports/science/py-molmod/molmod-1.4.8/molmod/
H A Dunits.py91 coulomb = 1.0/1.602176462e-19 variable
129 electronvolt = (1.0/coulomb)*joule
169 ampere = coulomb/second
175 "C": coulomb,
/dports/devel/cmake/cmake-3.22.1/Tests/Complex/
H A DCMakeLists.txt43 …coulomb/dh/dgamma1$;^C:/hoffman/My Builds/testcase/www/eospaper/coulomb/dh/dlnp$;^C:/hoffman/My Bu…
/dports/devel/cmake/cmake-3.22.1/Tests/ComplexOneConfig/
H A DCMakeLists.txt36 …coulomb/dh/dgamma1$;^C:/hoffman/My Builds/testcase/www/eospaper/coulomb/dh/dlnp$;^C:/hoffman/My Bu…
/dports/science/py-quantities/quantities-0.12.5/quantities/units/
H A Dradiation.py9 from .electromagnetism import coulomb
52 2.58e-4*coulomb/kg,
57 del UnitQuantity, s, kg, J, coulomb

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