Home
last modified time | relevance | path

Searched refs:thermo_energy (Results 1 – 20 of 20) sorted by relevance

/dports/science/liggghts/LIGGGHTS-PUBLIC-3.8.0-26-g6e873439/src/
H A Dfix.cpp97 thermo_energy = 0; in Fix()
161 if (strcmp(arg[iarg+1],"no") == 0) thermo_energy = 0; in modify_params()
162 else if (strcmp(arg[iarg+1],"yes") == 0) thermo_energy = 1; in modify_params()
H A Dcompute_pe.cpp128 if (thermoflag && modify->n_thermo_energy) scalar += modify->thermo_energy(); in compute_scalar()
H A Dmodify.h107 virtual double thermo_energy();
H A Dfix.h73 int thermo_energy; // 1 if fix_modify enabled ThEng, 0 if not variable
H A Dmodify.cpp515 double Modify::thermo_energy() in thermo_energy() function in Modify
1404 if (fmask[i] & mask && fix[i]->thermo_energy) n++; in list_init_thermo_energy()
1409 if (fmask[i] & mask && fix[i]->thermo_energy) list[n++] = i; in list_init_thermo_energy()
/dports/science/lammps/lammps-stable_29Sep2021/src/
H A Dfix.cpp58 thermo_energy = 0; in Fix()
146 if (strcmp(arg[iarg+1],"no") == 0) thermo_energy = 0; in modify_params()
150 thermo_energy = 1; in modify_params()
197 if (!thermo_energy) eflag_either = eflag_global = eflag_atom = 0; in ev_setup()
H A Dfix.h52 int thermo_energy; // 1 if fix_modify energy enabled, 0 if not variable
262 if ((eflag && thermo_energy) || (vflag && thermo_virial)) in ev_init()
H A Dfix_external.cpp43 thermo_energy = thermo_virial = 1; in FixExternal()
H A Dmodify.cpp1688 if (fix[i]->energy_global_flag && fix[i]->thermo_energy) n++; in list_init_energy_global()
1693 if (fix[i]->energy_global_flag && fix[i]->thermo_energy) list[n++] = i; in list_init_energy_global()
1707 if (fix[i]->energy_peratom_flag && fix[i]->thermo_energy) n++; in list_init_energy_atom()
1712 if (fix[i]->energy_peratom_flag && fix[i]->thermo_energy) list[n++] = i; in list_init_energy_atom()
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/motion/thermostat/
H A Dthermostat_utils.F1494 REAL(dp), DIMENSION(:), INTENT(IN) :: thermo_energy local
1510 akin(imap) = thermo_energy(n)
1634 REAL(dp), ALLOCATABLE, DIMENSION(:) :: thermo_energy local
1647 ALLOCATE (thermo_energy(thermostat%csvr%loc_num_csvr))
1649 thermo_energy(i) = thermostat%csvr%nvt(i)%thermostat_energy
1652 thermostat%csvr%glob_num_csvr, thermo_energy, &
1654 DEALLOCATE (thermo_energy)
1659 ALLOCATE (thermo_energy(thermostat%gle%loc_num_gle))
1661 thermo_energy(i) = thermostat%gle%nvt(i)%thermostat_energy
1664 thermostat%gle%glob_num_gle, thermo_energy, &
[all …]
/dports/science/cp2k-data/cp2k-7.1.0/src/motion/thermostat/
H A Dthermostat_utils.F1494 REAL(dp), DIMENSION(:), INTENT(IN) :: thermo_energy local
1510 akin(imap) = thermo_energy(n)
1634 REAL(dp), ALLOCATABLE, DIMENSION(:) :: thermo_energy local
1647 ALLOCATE (thermo_energy(thermostat%csvr%loc_num_csvr))
1649 thermo_energy(i) = thermostat%csvr%nvt(i)%thermostat_energy
1652 thermostat%csvr%glob_num_csvr, thermo_energy, &
1654 DEALLOCATE (thermo_energy)
1659 ALLOCATE (thermo_energy(thermostat%gle%loc_num_gle))
1661 thermo_energy(i) = thermostat%gle%nvt(i)%thermostat_energy
1664 thermostat%gle%glob_num_gle, thermo_energy, &
[all …]
/dports/science/lammps/lammps-stable_29Sep2021/src/EXTRA-FIX/
H A Dfix_flow_gauss.cpp142 if (thermo_energy) workflag = true; in setup()
/dports/science/cp2k-data/cp2k-7.1.0/src/motion/
H A Dinput_cp2k_restarts.F1528 REAL(KIND=dp), ALLOCATABLE, DIMENSION(:) :: thermo_energy local
1536 ALLOCATE (thermo_energy(csvr%loc_num_csvr))
1538 thermo_energy(i) = csvr%nvt(i)%thermostat_energy
1541 csvr%glob_num_csvr, thermo_energy, &
1543 DEALLOCATE (thermo_energy)
1655 REAL(KIND=dp), ALLOCATABLE, DIMENSION(:) :: thermo_energy local
1662 ALLOCATE (thermo_energy(gle%loc_num_gle))
1664 thermo_energy(i) = gle%nvt(i)%thermostat_energy
1667 gle%glob_num_gle, thermo_energy, &
1669 DEALLOCATE (thermo_energy)
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/motion/
H A Dinput_cp2k_restarts.F1524 REAL(KIND=dp), ALLOCATABLE, DIMENSION(:) :: thermo_energy local
1532 ALLOCATE (thermo_energy(csvr%loc_num_csvr))
1534 thermo_energy(i) = csvr%nvt(i)%thermostat_energy
1537 csvr%glob_num_csvr, thermo_energy, &
1539 DEALLOCATE (thermo_energy)
1650 REAL(KIND=dp), ALLOCATABLE, DIMENSION(:) :: thermo_energy local
1657 ALLOCATE (thermo_energy(gle%loc_num_gle))
1659 thermo_energy(i) = gle%nvt(i)%thermostat_energy
1662 gle%glob_num_gle, thermo_energy, &
1664 DEALLOCATE (thermo_energy)
/dports/science/lammps/lammps-stable_29Sep2021/src/LATTE/
H A Dfix_latte.cpp75 thermo_energy = thermo_virial = 1; in FixLatte()
/dports/science/lammps/lammps-stable_29Sep2021/src/MESSAGE/
H A Dfix_client_md.cpp61 thermo_energy = thermo_virial = 1; in FixClientMD()
/dports/science/lammps/lammps-stable_29Sep2021/doc/src/
H A DDeveloper_notes.rst95 * *thermo_energy* = 1, for global and peratom energy
123 e.g. *energy_peratom_flag* and *thermo_energy* for :doc:`compute
/dports/science/lammps/lammps-stable_29Sep2021/src/PLUMED/
H A Dfix_plumed.cpp210 thermo_energy = thermo_virial = 1; in FixPlumed()
/dports/science/lammps/lammps-stable_29Sep2021/src/ATC/
H A Dfix_atc.cpp492 thermo_energy = atc_->thermo_energy_flag(); in FixATC()
/dports/science/lammps/lammps-stable_29Sep2021/src/MOLECULE/
H A Dfix_cmap.cpp76 thermo_energy = thermo_virial = 1; in FixCMAP()