Home
last modified time | relevance | path

Searched refs:etotal (Results 1 – 25 of 750) sorted by relevance

12345678910>>...30

/dports/science/lammps/lammps-stable_29Sep2021/src/TALLY/
H A Dcompute_pe_mol_tally.cpp86 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()
H A Dcompute_pe_tally.cpp105 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()
/dports/games/stonesoup/crawl-0.27.1/crawl-ref/source/scripts/
H A Dgenmap.lua73 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)
H A Dplace-population.lua89 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)
/dports/science/mpqc/mpqc-2.3.1/src/lib/chemistry/qc/mbptr12/
H A Dcompute_energy_a.cc58 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_()
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/qmd/
H A Dqmd_write_trj.F5 & mode_append,n,iframe,etotal,geom,dipole)
25 double precision etotal
48 write(xyzfileunit,111) iframe,etotal,dipole(:)
H A Dqmd_driver.F50 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)
/dports/science/nwchem-data/nwchem-7.0.2-release/src/qmd/
H A Dqmd_write_trj.F5 & mode_append,n,iframe,etotal,geom,dipole)
25 double precision etotal
48 write(xyzfileunit,111) iframe,etotal,dipole(:)
H A Dqmd_driver.F50 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)
/dports/science/lammps/lammps-stable_29Sep2021/examples/tersoff/
H A Din.tersoff56 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
/dports/science/lammps/lammps-stable_29Sep2021/examples/relres/
H A Din.22DMH.real31 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
/dports/science/lammps/lammps-stable_29Sep2021/examples/threebody/
H A Din.threebody56 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
/dports/science/lammps/lammps-stable_29Sep2021/examples/PACKAGES/local_density/methanol_implicit_water/
H A Dmethanol_implicit_water.in36 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
/dports/cad/iverilog/verilog-11.0/
H A Dnodangle.cc38 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()
/dports/science/qbox/qbox-public-rel1_73_3/util/qbdriver/
H A Dqbd.cpp76 double etotal; in main() local
118 is >> dum >> etotal; in main()
119 cout << " etotal = " << etotal << endl; in main()
H A Dtwin.cpp66 double etotal; in main() local
107 is >> dum >> etotal; in main()
108 cout << " etotal = " << etotal << endl; in main()
/dports/science/lammps/lammps-stable_29Sep2021/examples/UNITS/
H A Dlog.ar.real.8Oct19.g++.177 # epair,emol,etotal = reduced epair,emol,etotal energies for output
91 variable etotal equal etotal/${epsilon}
92 variable etotal equal etotal/0.23389422859
H A Dlog.ar.real.8Oct19.g++.477 # epair,emol,etotal = reduced epair,emol,etotal energies for output
91 variable etotal equal etotal/${epsilon}
92 variable etotal equal etotal/0.23389422859
H A Dlog.ar.metal.8Oct19.g++.177 # epair,emol,etotal = reduced epair,emol,etotal energies for output
91 variable etotal equal etotal/${epsilon}
92 variable etotal equal etotal/0.010142612711
H A Dlog.ar.metal.8Oct19.g++.477 # epair,emol,etotal = reduced epair,emol,etotal energies for output
91 variable etotal equal etotal/${epsilon}
92 variable etotal equal etotal/0.010142612711
H A Din.ar.real57 # epair,emol,etotal = reduced epair,emol,etotal energies for output
64 variable etotal equal etotal/${epsilon}
H A Din.ar.metal57 # epair,emol,etotal = reduced epair,emol,etotal energies for output
64 variable etotal equal etotal/${epsilon}
/dports/science/lammps/lammps-stable_29Sep2021/examples/reaxff/FC/
H A Din.FC21 thermo_style custom step temp epair etotal press
29 thermo_style custom step temp epair etotal press
/dports/science/lammps/lammps-stable_29Sep2021/examples/ASPHERE/ellipsoid/
H A Din.ellipsoid40 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 &
H A Din.ellipsoid.mp40 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 &

12345678910>>...30