(git:34ef472)
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Functions/Subroutines | |
subroutine, public | virial_update (virial, subsys, para_env) |
Updates the virial given the virial and subsys. More... | |
subroutine, public | virial_evaluate (atomic_kind_set, particle_set, local_particles, virial, igroup) |
Computes the kinetic part of the pressure tensor and updates the full VIRIAL (PV) More... | |
pure subroutine, public | virial_pair_force (pv_virial, f0, force, rab) |
Computes the contribution to the stress tensor from two-body pair-wise forces. More... | |
subroutine, public | write_stress_tensor_components (virial, iw, cell) |
... More... | |
pure real(kind=dp) function, public | one_third_sum_diag (a) |
... More... | |
subroutine, public | write_stress_tensor (pv_virial, iw, cell, numerical) |
Print stress tensor to output file. More... | |
subroutine, public virial_methods::virial_update | ( | type(virial_type), intent(inout) | virial, |
type(cp_subsys_type), pointer | subsys, | ||
type(mp_para_env_type), pointer | para_env | ||
) |
Updates the virial given the virial and subsys.
virial | ... |
subsys | ... |
para_env | ... |
Definition at line 50 of file virial_methods.F.
subroutine, public virial_methods::virial_evaluate | ( | type(atomic_kind_type), dimension(:), pointer | atomic_kind_set, |
type(particle_type), dimension(:), pointer | particle_set, | ||
type(distribution_1d_type), pointer | local_particles, | ||
type(virial_type), intent(inout) | virial, | ||
class(mp_comm_type), intent(in) | igroup | ||
) |
Computes the kinetic part of the pressure tensor and updates the full VIRIAL (PV)
atomic_kind_set | ... |
particle_set | ... |
local_particles | ... |
virial | ... |
igroup | ... |
Definition at line 79 of file virial_methods.F.
pure subroutine, public virial_methods::virial_pair_force | ( | real(kind=dp), dimension(3, 3), intent(inout) | pv_virial, |
real(kind=dp), intent(in) | f0, | ||
real(kind=dp), dimension(3), intent(in) | force, | ||
real(kind=dp), dimension(3), intent(in) | rab | ||
) |
Computes the contribution to the stress tensor from two-body pair-wise forces.
pv_virial | ... |
f0 | ... |
force | ... |
rab | ... |
Definition at line 138 of file virial_methods.F.
subroutine, public virial_methods::write_stress_tensor_components | ( | type(virial_type), intent(in) | virial, |
integer, intent(in) | iw, | ||
type(cell_type), pointer | cell | ||
) |
...
virial | ... |
iw | ... |
cell | ... |
Definition at line 162 of file virial_methods.F.
pure real(kind=dp) function, public virial_methods::one_third_sum_diag | ( | real(kind=dp), dimension(3, 3), intent(in) | a | ) |
...
a | ... |
Definition at line 237 of file virial_methods.F.
subroutine, public virial_methods::write_stress_tensor | ( | real(kind=dp), dimension(3, 3), intent(in) | pv_virial, |
integer, intent(in) | iw, | ||
type(cell_type), pointer | cell, | ||
logical, intent(in) | numerical | ||
) |
Print stress tensor to output file.
pv_virial | ... |
iw | ... |
cell | ... |
numerical | ... |
Definition at line 253 of file virial_methods.F.