/dports/science/lammps/lammps-stable_29Sep2021/src/TALLY/ |
H A D | compute_pe_mol_tally.cpp | 86 etotal[0] = etotal[1] = etotal[2] = etotal[3] = 0.0; in pair_setup_callback() 104 etotal[0] += evdwl; in pair_tally_callback() 105 etotal[1] += ecoul; in pair_tally_callback() 107 etotal[2] += evdwl; in pair_tally_callback() 108 etotal[3] += ecoul; in pair_tally_callback() 113 etotal[0] += evdwl; in pair_tally_callback() 114 etotal[1] += ecoul; in pair_tally_callback() 116 etotal[2] += evdwl; in pair_tally_callback() 117 etotal[3] += ecoul; in pair_tally_callback() 133 MPI_Allreduce(etotal, vector, size_vector, MPI_DOUBLE, MPI_SUM, world); in compute_vector()
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H A D | compute_pe_tally.cpp | 105 vector[0] = etotal[0] = vector[1] = etotal[1] = 0.0; in pair_setup_callback() 122 etotal[0] += evdwl; in pair_tally_callback() 124 etotal[1] += ecoul; in pair_tally_callback() 128 etotal[0] += evdwl; in pair_tally_callback() 130 etotal[1] += ecoul; in pair_tally_callback() 175 MPI_Allreduce(etotal, vector, size_peratom_cols, MPI_DOUBLE, MPI_SUM, world); in compute_scalar()
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/dports/games/stonesoup/crawl-0.27.1/crawl-ref/source/scripts/ |
H A D | genmap.lua | 73 return a[2].etotal > b[2].etotal 123 etotal = 0, emax = 0, emin = 10 ^ 10, eiters = { }, 154 local etotal = sum(src.eiters) 156 table.insert(target.eiters, etotal) 158 target.etotal = target.etotal + etotal 161 target.emax = math.max(target.emax, etotal) 162 target.emin = math.min(target.emin, etotal) 194 stat.emean, stat.esigma = calc_mean_sigma(stat.etotal, stat.eiters)
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H A D | place-population.lua | 89 return a[2].etotal > b[2].etotal 139 etotal = 0, emax = 0, emin = 10 ^ 10, eiters = { }, 170 local etotal = sum(src.eiters) 172 table.insert(target.eiters, etotal) 174 target.etotal = target.etotal + etotal 177 target.emax = math.max(target.emax, etotal) 178 target.emin = math.min(target.emin, etotal) 210 stat.emean, stat.esigma = calc_mean_sigma(stat.etotal, stat.eiters)
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/dports/science/mpqc/mpqc-2.3.1/src/lib/chemistry/qc/mbptr12/ |
H A D | compute_energy_a.cc | 58 double etotal = 0.0; in compute_energy_a_() local 65 etotal = r12a_energy_->energy(); in compute_energy_a_() 95 etotal = r12ap_energy_->energy(); in compute_energy_a_() 101 etotal += ref_energy(); in compute_energy_a_() 102 set_energy(etotal); in compute_energy_a_()
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/qmd/ |
H A D | qmd_write_trj.F | 5 & mode_append,n,iframe,etotal,geom,dipole) 25 double precision etotal 48 write(xyzfileunit,111) iframe,etotal,dipole(:)
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H A D | qmd_driver.F | 50 double precision etotal ! total energy: esys + ekin 126 etotal = 0.d0 298 etotal = ekin + esys 304 & 0,etotal,geom,dipole) 409 etotal = ekin + esys 424 write(luout,135) "Tot. energy (a.u.):",istep_nucl,etotal 445 & istep_nucl,etotal,geom,dipole)
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/qmd/ |
H A D | qmd_write_trj.F | 5 & mode_append,n,iframe,etotal,geom,dipole) 25 double precision etotal 48 write(xyzfileunit,111) iframe,etotal,dipole(:)
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H A D | qmd_driver.F | 50 double precision etotal ! total energy: esys + ekin 124 etotal = 0.d0 284 etotal = ekin + esys 290 & 0,etotal,geom,dipole) 393 etotal = ekin + esys 409 write(luout,135) "Tot. energy (a.u.):",istep_nucl,etotal 430 & istep_nucl,etotal,geom,dipole)
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/dports/science/lammps/lammps-stable_29Sep2021/examples/tersoff/ |
H A D | in.tersoff | 56 thermo_style custom step temp epair etotal econserve press 74 thermo_style custom step temp epair etotal econserve press 90 thermo_style custom step temp epair etotal econserve press 109 thermo_style custom step temp epair etotal econserve press 128 thermo_style custom step temp epair etotal econserve press
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/dports/science/lammps/lammps-stable_29Sep2021/examples/relres/ |
H A D | in.22DMH.real | 31 thermo_style custom step temp press pe ke etotal epair emol vol 57 thermo_style custom step temp press pe ke etotal epair emol vol 81 thermo_style custom step temp press pe ke etotal epair emol vol 105 thermo_style custom step temp press pe ke etotal epair emol vol
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/dports/science/lammps/lammps-stable_29Sep2021/examples/threebody/ |
H A D | in.threebody | 56 thermo_style custom step temp epair etotal econserve press 74 thermo_style custom step temp epair etotal econserve press 90 thermo_style custom step temp epair etotal econserve press 109 thermo_style custom step temp epair etotal econserve press
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/dports/science/lammps/lammps-stable_29Sep2021/examples/PACKAGES/local_density/methanol_implicit_water/ |
H A D | methanol_implicit_water.in | 36 thermo_style custom etotal ke pe temp evdwl 48 thermo_style custom etotal ke pe temp evdwl 65 thermo_style custom etotal ke pe temp evdwl
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/dports/cad/iverilog/verilog-11.0/ |
H A D | nodangle.cc | 38 unsigned stotal, etotal; member in nodangle_f 52 etotal += 1; in event() 259 fun.etotal = 0; in nodangle() 280 << " and " << fun.etotal << " events." << endl << flush; in nodangle()
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/dports/science/qbox/qbox-public-rel1_73_3/util/qbdriver/ |
H A D | qbd.cpp | 76 double etotal; in main() local 118 is >> dum >> etotal; in main() 119 cout << " etotal = " << etotal << endl; in main()
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H A D | twin.cpp | 66 double etotal; in main() local 107 is >> dum >> etotal; in main() 108 cout << " etotal = " << etotal << endl; in main()
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/dports/science/lammps/lammps-stable_29Sep2021/examples/UNITS/ |
H A D | log.ar.real.8Oct19.g++.1 | 77 # epair,emol,etotal = reduced epair,emol,etotal energies for output 91 variable etotal equal etotal/${epsilon} 92 variable etotal equal etotal/0.23389422859
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H A D | log.ar.real.8Oct19.g++.4 | 77 # epair,emol,etotal = reduced epair,emol,etotal energies for output 91 variable etotal equal etotal/${epsilon} 92 variable etotal equal etotal/0.23389422859
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H A D | log.ar.metal.8Oct19.g++.1 | 77 # epair,emol,etotal = reduced epair,emol,etotal energies for output 91 variable etotal equal etotal/${epsilon} 92 variable etotal equal etotal/0.010142612711
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H A D | log.ar.metal.8Oct19.g++.4 | 77 # epair,emol,etotal = reduced epair,emol,etotal energies for output 91 variable etotal equal etotal/${epsilon} 92 variable etotal equal etotal/0.010142612711
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H A D | in.ar.real | 57 # epair,emol,etotal = reduced epair,emol,etotal energies for output 64 variable etotal equal etotal/${epsilon}
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H A D | in.ar.metal | 57 # epair,emol,etotal = reduced epair,emol,etotal energies for output 64 variable etotal equal etotal/${epsilon}
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/dports/science/lammps/lammps-stable_29Sep2021/examples/reaxff/FC/ |
H A D | in.FC | 21 thermo_style custom step temp epair etotal press 29 thermo_style custom step temp epair etotal press
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/dports/science/lammps/lammps-stable_29Sep2021/examples/ASPHERE/ellipsoid/ |
H A D | in.ellipsoid | 40 thermo_style custom step temp c_rot epair etotal press 102 variable ebig equal etotal*atoms/count(big) 103 thermo_style custom step temp c_rot f_2[9] etotal v_pebig v_ebig press &
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H A D | in.ellipsoid.mp | 40 thermo_style custom step temp c_rot epair etotal press 103 variable ebig equal etotal*atoms/count(big) 104 thermo_style custom step temp c_rot f_2[9] etotal v_pebig v_ebig press &
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