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Searched refs:E_kin (Results 1 – 6 of 6) sorted by relevance

/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/nwpwlib/pseudopotential/paw_atom/
H A Dpaw_atom.c30 static double E_kin; variable
168 E_kin = paw_get_kinetic_energy(nbasis, l, fill, psi, psi_prime); in paw_solve_atom()
174 Total_E = E_kin + E_ion + E_Hartree in paw_solve_atom()
221 fprintf(fp,"E_kinetic = %12.6f\n",E_kin); in paw_print_atom()
244 return E_kin; in paw_get_atom_kinetic_energy()
/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/nwpwlib/pseudopotential/paw_atom/
H A Dpaw_atom.c30 static double E_kin; variable
168 E_kin = paw_get_kinetic_energy(nbasis, l, fill, psi, psi_prime); in paw_solve_atom()
174 Total_E = E_kin + E_ion + E_Hartree in paw_solve_atom()
221 fprintf(fp,"E_kinetic = %12.6f\n",E_kin); in paw_print_atom()
244 return E_kin; in paw_get_atom_kinetic_energy()
/dports/math/p5-Math-Symbolic/Math-Symbolic-0.612/examples/
H A Drun12.pl30 E_kin => parse_from_string('0.5 * m * v(t)^2')
/dports/science/siesta/siesta-4.1.5/Tests/Reference/
H A Dmd_pr.out686 siesta: E_kin PR = 1.568 K
823 siesta: E_kin PR = 14.180 K
961 siesta: E_kin PR = 39.456 K
1102 siesta: E_kin PR = 77.092 K
1243 siesta: E_kin PR = 126.238 K
1384 siesta: E_kin PR = 184.167 K
1525 siesta: E_kin PR = 249.538 K
1665 siesta: E_kin PR = 322.690 K
1805 siesta: E_kin PR = 398.229 K
1945 siesta: E_kin PR = 473.766 K
[all …]
/dports/science/openbabel/openbabel-3.1.1/src/
H A Dforcefield.cpp3475 double velocity, E_kin, E_kin2, factor; in CorrectVelocities() local
3478 E_kin = _ncoords * GAS_CONSTANT * _temp; in CorrectVelocities()
3495 factor = sqrt(E_kin / E_kin2); in CorrectVelocities()
/dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/external/gen1int/doc/
H A Dmanual.tex3871 thus that contribution to <a|E_kin|b> disappears (There will still be