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 D | paw_atom.c | 30 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()
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/nwpwlib/pseudopotential/paw_atom/ |
H A D | paw_atom.c | 30 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()
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/dports/math/p5-Math-Symbolic/Math-Symbolic-0.612/examples/ |
H A D | run12.pl | 30 E_kin => parse_from_string('0.5 * m * v(t)^2')
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/dports/science/siesta/siesta-4.1.5/Tests/Reference/ |
H A D | md_pr.out | 686 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 …]
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/dports/science/openbabel/openbabel-3.1.1/src/ |
H A D | forcefield.cpp | 3475 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()
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/dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/external/gen1int/doc/ |
H A D | manual.tex | 3871 thus that contribution to <a|E_kin|b> disappears (There will still be
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