/dports/science/liggghts/LIGGGHTS-PUBLIC-3.8.0-26-g6e873439/src/ |
H A D | fix.cpp | 97 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 D | compute_pe.cpp | 128 if (thermoflag && modify->n_thermo_energy) scalar += modify->thermo_energy(); in compute_scalar()
|
H A D | modify.h | 107 virtual double thermo_energy();
|
H A D | fix.h | 73 int thermo_energy; // 1 if fix_modify enabled ThEng, 0 if not variable
|
H A D | modify.cpp | 515 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 D | fix.cpp | 58 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 D | fix.h | 52 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 D | fix_external.cpp | 43 thermo_energy = thermo_virial = 1; in FixExternal()
|
H A D | modify.cpp | 1688 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 D | thermostat_utils.F | 1494 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 D | thermostat_utils.F | 1494 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 D | fix_flow_gauss.cpp | 142 if (thermo_energy) workflag = true; in setup()
|
/dports/science/cp2k-data/cp2k-7.1.0/src/motion/ |
H A D | input_cp2k_restarts.F | 1528 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 D | input_cp2k_restarts.F | 1524 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 D | fix_latte.cpp | 75 thermo_energy = thermo_virial = 1; in FixLatte()
|
/dports/science/lammps/lammps-stable_29Sep2021/src/MESSAGE/ |
H A D | fix_client_md.cpp | 61 thermo_energy = thermo_virial = 1; in FixClientMD()
|
/dports/science/lammps/lammps-stable_29Sep2021/doc/src/ |
H A D | Developer_notes.rst | 95 * *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 D | fix_plumed.cpp | 210 thermo_energy = thermo_virial = 1; in FixPlumed()
|
/dports/science/lammps/lammps-stable_29Sep2021/src/ATC/ |
H A D | fix_atc.cpp | 492 thermo_energy = atc_->thermo_energy_flag(); in FixATC()
|
/dports/science/lammps/lammps-stable_29Sep2021/src/MOLECULE/ |
H A D | fix_cmap.cpp | 76 thermo_energy = thermo_virial = 1; in FixCMAP()
|