| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/motion/thermostat/ |
| H A D | barostat_types.F | 76 SUBROUTINE create_barostat_type(barostat, md_section, force_env, simpar, & argument
78 TYPE(barostat_type), POINTER :: barostat local
143 SUBROUTINE retain_barostat_type(barostat) argument
144 TYPE(barostat_type), POINTER :: barostat local
162 SUBROUTINE release_barostat_type(barostat) argument
163 TYPE(barostat_type), POINTER :: barostat local
|
| H A D | barostat_utils.F | 101 SUBROUTINE print_barostat_status(barostat, simpar, my_pos, my_act, cell, itimes, time) argument
102 TYPE(barostat_type), POINTER :: barostat local
|
| /dports/science/cp2k-data/cp2k-7.1.0/src/motion/thermostat/ |
| H A D | barostat_types.F | 76 SUBROUTINE create_barostat_type(barostat, md_section, force_env, simpar, & argument
78 TYPE(barostat_type), POINTER :: barostat local
143 SUBROUTINE retain_barostat_type(barostat) argument
144 TYPE(barostat_type), POINTER :: barostat local
162 SUBROUTINE release_barostat_type(barostat) argument
163 TYPE(barostat_type), POINTER :: barostat local
|
| H A D | barostat_utils.F | 101 SUBROUTINE print_barostat_status(barostat, simpar, my_pos, my_act, cell, itimes, time) argument
102 TYPE(barostat_type), POINTER :: barostat local
|
| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/motion/ |
| H A D | md_environment_types.F | 72 TYPE(barostat_type), POINTER :: barostat component
215 … force_env, para_env, reftraj, t, init, first_time, fe_env, thermostats, barostat, & argument
233 TYPE(barostat_type), OPTIONAL, POINTER :: barostat local
319 … para_env, init, first_time, thermostats, barostat, reftraj, md_ener, averages, & argument
332 TYPE(barostat_type), OPTIONAL, POINTER :: barostat local
|
| H A D | md_run.F | 194 TYPE(barostat_type), POINTER :: barostat local
|
| H A D | md_energies.F | 271 TYPE(barostat_type), POINTER :: barostat local
|
| H A D | integrator.F | 2156 TYPE(barostat_type), POINTER :: barostat local
|
| /dports/science/cp2k-data/cp2k-7.1.0/src/motion/ |
| H A D | md_environment_types.F | 72 TYPE(barostat_type), POINTER :: barostat component
215 … force_env, para_env, reftraj, t, init, first_time, fe_env, thermostats, barostat, & argument
233 TYPE(barostat_type), OPTIONAL, POINTER :: barostat local
319 … para_env, init, first_time, thermostats, barostat, reftraj, md_ener, averages, & argument
332 TYPE(barostat_type), OPTIONAL, POINTER :: barostat local
|
| H A D | md_run.F | 194 TYPE(barostat_type), POINTER :: barostat local
|
| H A D | md_energies.F | 271 TYPE(barostat_type), POINTER :: barostat local
|
| H A D | integrator.F | 2164 TYPE(barostat_type), POINTER :: barostat local
|
| /dports/science/jdftx/jdftx-1.6.0/jdftx/electronic/ |
| H A D | LatticeMinimizer.h | 35 diagMatrix barostat; //!< optional extra degrees of freedom used by barostats in IonicDynamics member
|
| H A D | IonInfo.h | 66 diagMatrix barostat; //!< optional barostat internal degrees of freedom used for IonicDynamics variable
|
| /dports/science/gromacs/gromacs-2021.4/src/gromacs/modularsimulator/ |
| H A D | parrinellorahmanbarostat.cpp | 292 auto* barostat = static_cast<ParrinelloRahmanBarostat*>(element); in getElementPointerImpl() local
|
| /dports/science/lammps/lammps-stable_29Sep2021/tools/i-pi/ipi/engine/ |
| H A D | ensembles.py | 386 def __init__(self, dt, temp, pext, thermostat=None, barostat=None, fixcom=False): argument
|
| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/motion/mc/ |
| H A D | tamc_run.F | 174 TYPE(barostat_type), POINTER :: barostat local
|
| /dports/science/cp2k-data/cp2k-7.1.0/src/motion/mc/ |
| H A D | tamc_run.F | 177 TYPE(barostat_type), POINTER :: barostat local
|
| /dports/science/tinker/tinker/openmm/ |
| H A D | ommstuf.cpp | 155 char barostat[MAX_STRING]; member
972 char* volscale, char* barostat, char* thermostat) { in set_bath_data_()
|