pint_types::pint_env_type Type Reference

environment for a path integral run More...

Data Fields
integer	p = 0
integer	nnos = 0
integer	nrespa = 0
integer	iter = 0
integer	ndim = 0
integer	transform = 0
integer	first_step = 0
integer	last_step = 0
integer	num_steps = 0
integer	first_propagated_mode = 0
integer	pimd_thermostat = 0
integer	harm_integrator = 0
integer	thermostat_rng_seed = 0
real(kind=dp)	t_tol = 0.0_dp
real(kind=dp)	v_tol = 0.0_dp
real(kind=dp)	kt = 0.0_dp
real(kind=dp)	beta = 0.0_dp
real(kind=dp)	dt = 0.0_dp
real(kind=dp)	e_gle = 0.0_dp
real(kind=dp)	e_pile = 0.0_dp
real(kind=dp)	e_piglet = 0.0_dp
real(kind=dp)	e_qtb = 0.0_dp
real(kind=dp)	e_pot_h = 0.0_dp
real(kind=dp)	e_kin_beads = 0.0_dp
real(kind=dp)	e_pot_t = 0.0_dp
real(kind=dp)	e_kin_t = 0.0_dp
real(kind=dp)	t = 0.0_dp
real(kind=dp)	time_per_step = 0.0_dp
real(kind=dp)	link_action = 0.0_dp
real(kind=dp)	pot_action = 0.0_dp
type(cp_logger_type), pointer	logger => NULL()
type(replica_env_type), pointer	replicas => NULL()
type(section_vals_type), pointer	input => NULL()
type(staging_env_type), pointer	staging_env => NULL()
type(normalmode_env_type), pointer	normalmode_env => NULL()
type(rng_stream_type)	randomg = rng_stream_type()
type(gle_type), pointer	gle => NULL()
real(kind=dp), dimension(e_num_ids)	energy = 0.0_dp
real(kind=dp), dimension(:), pointer	mass => NULL()
real(kind=dp), dimension(:), pointer	e_pot_bead => NULL()
real(kind=dp), dimension(:, :), pointer	x => NULL()
real(kind=dp), dimension(:, :), pointer	v => NULL()
real(kind=dp), dimension(:, :), pointer	f => NULL()
real(kind=dp), dimension(:, :), pointer	mass_beads => NULL()
real(kind=dp), dimension(:, :), pointer	mass_fict => NULL()
real(kind=dp), dimension(:, :), pointer	ux => NULL()
real(kind=dp), dimension(:, :), pointer	ux_t => NULL()
real(kind=dp), dimension(:, :), pointer	uv => NULL()
real(kind=dp), dimension(:, :), pointer	uv_t => NULL()
real(kind=dp), dimension(:, :), pointer	uv_new => NULL()
real(kind=dp), dimension(:, :), pointer	uf => NULL()
real(kind=dp), dimension(:, :), pointer	uf_h => NULL()
real(kind=dp), dimension(:, :), pointer	external_f => NULL()
real(kind=dp), dimension(:), pointer	centroid => NULL()
real(kind=dp), dimension(:, :, :), pointer	tx => NULL()
real(kind=dp), dimension(:, :, :), pointer	tv => NULL()
real(kind=dp), dimension(:, :, :), pointer	tv_t => NULL()
real(kind=dp), dimension(:, :, :), pointer	tv_old => NULL()
real(kind=dp), dimension(:, :, :), pointer	tv_new => NULL()
real(kind=dp), dimension(:, :, :), pointer	tf => NULL()
real(kind=dp), dimension(:), pointer	q => NULL()
real(kind=dp), dimension(:), pointer	rtmp_ndim => NULL()
real(kind=dp), dimension(:), pointer	rtmp_natom => NULL()
real(kind=dp), dimension(:), pointer	iwsinex => NULL()
real(kind=dp), dimension(:), pointer	wsinex => NULL()
real(kind=dp), dimension(:), pointer	cosex => NULL()
type(pile_therm_type), pointer	pile_therm => NULL()
type(piglet_therm_type), pointer	piglet_therm => NULL()
type(qtb_therm_type), pointer	qtb_therm => NULL()
type(pint_propagator_type), pointer	propagator => NULL()
type(simpar_type), pointer	simpar => NULL()
integer	n_atoms_constraints = 0
integer, dimension(:), pointer	atoms_constraints => NULL()
logical	beadwise_constraints = .FALSE.
real(kind=dp)	ktcorr = 0.0_dp

Detailed Description

environment for a path integral run

Parameters

p	number of replicas/beads
nnos	nose hoover chain length
nrespa	number of respa steps
nsteps	- number of PIMD steps to be performed
iter	current iteration number
ndim	number of coordinates per replica/bead
transform	type of transform (normalmode or staging)
t_tol	temperature tolerance for rescaling
v_tol	velocity tolerance for rescaling
kT	boltzmann factor times temperature (simulation temperature
not	necessarily the physical temperature)
beta	1/kT (physical temperature)
dt	time step for dynamic
e_pot_h	potential energy in harmonic springs
e_kin_beads	(fictitious) kinetic energy of the beads
e_pot_t	potential energy of thermostats
e_kin_t	kinetic energy of thermostats
energy	- energy contributions updated every step REAL(e_num_ids)
e_kin_virial_id	- virial estimator of the (real) kinetic energy
t	current simulation time
replicas	replica environment for force calculations
input	input data structure
staging_env	description for the staging transformation
normalmode_env	description for the normal mode transformation
randomG	random number stream descriptor
mass	real masses
e_pot_bead	array with last energies from QS per replica
x	array with real space coordinates (P, 3*N)
v	array with real space velocities
f	array with real space forces
mass_beads	masses of the beads for harmonic forces (harmonic mass)
mass_fict	fictitious mass of the beads for dynamics (kinetic mass)
ux	array with transformed space coordinates (P, 3*N)
uv	array with transformed velocities
uv_t	array with temporary transformed velocities
uv_new	array with new transformed velocities
uf	array with transformed accelerations (QS part)
uf_h	array with harmonic part transformed forces
tx	nose hoover chain positions (pint_envnnos,pint_envp,pint_envndim)
tv	nose hoover chain velocities
tv_t	nose hoover chain velocities (temporary)
tv_old	nose hoover chain velocities (older)
tv_new	nose hoover chain velocities (newer)
tf	nose hoover chain forces (?)
Q	nose hoover chain masses
time_per_step	- time per step in seconds (updated every step)
pile_therm	data used for the pile thermostat
wsinex	omega*sin(omega*deltat) for exact harminic integrator
iwsinex	1/omega*sin(omega*deltat) for exact harminic integrator
cosex	cos(omega*deltat) for exact harminic integrator
propagator	contains propagator related constants
harm_integrator	selects between numeric and exact harmonic integrator scheme
first_propagated_mode	if 1 - propagate all normal modes, if 2 - keep centoid fixed

Author

fawzi

History

Added some comments - hforbert Added normal mode transformation - hforbert 2009-06-15 helium_solvent_type object is no longer a member of pint_env_type [lwalewski] 2014-10-23 added pile_therm [Felix Uhl] 2018-02-13 added qtb_therm [Fabien Brieuc]

Definition at line 112 of file pint_types.F.

Field Documentation

p

integer pint_types::pint_env_type::p = 0

Definition at line 113 of file pint_types.F.

nnos

integer pint_types::pint_env_type::nnos = 0

Definition at line 113 of file pint_types.F.

nrespa

integer pint_types::pint_env_type::nrespa = 0

Definition at line 113 of file pint_types.F.

iter

integer pint_types::pint_env_type::iter = 0

Definition at line 113 of file pint_types.F.

ndim

integer pint_types::pint_env_type::ndim = 0

Definition at line 113 of file pint_types.F.

transform

integer pint_types::pint_env_type::transform = 0

Definition at line 113 of file pint_types.F.

first_step

integer pint_types::pint_env_type::first_step = 0

Definition at line 114 of file pint_types.F.

last_step

integer pint_types::pint_env_type::last_step = 0

Definition at line 114 of file pint_types.F.

num_steps

integer pint_types::pint_env_type::num_steps = 0

Definition at line 114 of file pint_types.F.

first_propagated_mode

integer pint_types::pint_env_type::first_propagated_mode = 0

Definition at line 114 of file pint_types.F.

pimd_thermostat

integer pint_types::pint_env_type::pimd_thermostat = 0

Definition at line 115 of file pint_types.F.

harm_integrator

integer pint_types::pint_env_type::harm_integrator = 0

Definition at line 115 of file pint_types.F.

thermostat_rng_seed

integer pint_types::pint_env_type::thermostat_rng_seed = 0

Definition at line 115 of file pint_types.F.

t_tol

real(kind=dp) pint_types::pint_env_type::t_tol = 0.0_dp

Definition at line 116 of file pint_types.F.

v_tol

real(kind=dp) pint_types::pint_env_type::v_tol = 0.0_dp

Definition at line 116 of file pint_types.F.

kt

real(kind=dp) pint_types::pint_env_type::kt = 0.0_dp

Definition at line 116 of file pint_types.F.

beta

real(kind=dp) pint_types::pint_env_type::beta = 0.0_dp

Definition at line 116 of file pint_types.F.

dt

real(kind=dp) pint_types::pint_env_type::dt = 0.0_dp

Definition at line 116 of file pint_types.F.

e_gle

real(kind=dp) pint_types::pint_env_type::e_gle = 0.0_dp

Definition at line 116 of file pint_types.F.

e_pile

real(kind=dp) pint_types::pint_env_type::e_pile = 0.0_dp

Definition at line 116 of file pint_types.F.

e_piglet

real(kind=dp) pint_types::pint_env_type::e_piglet = 0.0_dp

Definition at line 116 of file pint_types.F.

e_qtb

real(kind=dp) pint_types::pint_env_type::e_qtb = 0.0_dp

Definition at line 116 of file pint_types.F.

e_pot_h

real(kind=dp) pint_types::pint_env_type::e_pot_h = 0.0_dp

Definition at line 116 of file pint_types.F.

e_kin_beads

real(kind=dp) pint_types::pint_env_type::e_kin_beads = 0.0_dp

Definition at line 116 of file pint_types.F.

e_pot_t

real(kind=dp) pint_types::pint_env_type::e_pot_t = 0.0_dp

Definition at line 116 of file pint_types.F.

e_kin_t

real(kind=dp) pint_types::pint_env_type::e_kin_t = 0.0_dp

Definition at line 116 of file pint_types.F.

t

real(kind=dp) pint_types::pint_env_type::t = 0.0_dp

Definition at line 116 of file pint_types.F.

time_per_step

real(kind=dp) pint_types::pint_env_type::time_per_step = 0.0_dp

Definition at line 116 of file pint_types.F.

link_action

real(kind=dp) pint_types::pint_env_type::link_action = 0.0_dp

Definition at line 119 of file pint_types.F.

pot_action

real(kind=dp) pint_types::pint_env_type::pot_action = 0.0_dp

Definition at line 119 of file pint_types.F.

logger

type(cp_logger_type), pointer pint_types::pint_env_type::logger => NULL()

Definition at line 120 of file pint_types.F.

replicas

type(replica_env_type), pointer pint_types::pint_env_type::replicas => NULL()

Definition at line 121 of file pint_types.F.

input

type(section_vals_type), pointer pint_types::pint_env_type::input => NULL()

Definition at line 122 of file pint_types.F.

staging_env

type(staging_env_type), pointer pint_types::pint_env_type::staging_env => NULL()

Definition at line 123 of file pint_types.F.

normalmode_env

type(normalmode_env_type), pointer pint_types::pint_env_type::normalmode_env => NULL()

Definition at line 124 of file pint_types.F.

randomg

type(rng_stream_type) pint_types::pint_env_type::randomg = rng_stream_type()

Definition at line 125 of file pint_types.F.

gle

type(gle_type), pointer pint_types::pint_env_type::gle => NULL()

Definition at line 126 of file pint_types.F.

energy

real(kind=dp), dimension(e_num_ids) pint_types::pint_env_type::energy = 0.0_dp

Definition at line 127 of file pint_types.F.

mass

real(kind=dp), dimension(:), pointer pint_types::pint_env_type::mass => NULL()

Definition at line 128 of file pint_types.F.

e_pot_bead

real(kind=dp), dimension(:), pointer pint_types::pint_env_type::e_pot_bead => NULL()

Definition at line 128 of file pint_types.F.

x

real(kind=dp), dimension(:, :), pointer pint_types::pint_env_type::x => NULL()

Definition at line 129 of file pint_types.F.

v

real(kind=dp), dimension(:, :), pointer pint_types::pint_env_type::v => NULL()

Definition at line 129 of file pint_types.F.

f

real(kind=dp), dimension(:, :), pointer pint_types::pint_env_type::f => NULL()

Definition at line 129 of file pint_types.F.

mass_beads

real(kind=dp), dimension(:, :), pointer pint_types::pint_env_type::mass_beads => NULL()

Definition at line 129 of file pint_types.F.

mass_fict

real(kind=dp), dimension(:, :), pointer pint_types::pint_env_type::mass_fict => NULL()

Definition at line 129 of file pint_types.F.

ux

real(kind=dp), dimension(:, :), pointer pint_types::pint_env_type::ux => NULL()

Definition at line 129 of file pint_types.F.

ux_t

real(kind=dp), dimension(:, :), pointer pint_types::pint_env_type::ux_t => NULL()

Definition at line 129 of file pint_types.F.

uv

real(kind=dp), dimension(:, :), pointer pint_types::pint_env_type::uv => NULL()

Definition at line 129 of file pint_types.F.

uv_t

real(kind=dp), dimension(:, :), pointer pint_types::pint_env_type::uv_t => NULL()

Definition at line 129 of file pint_types.F.

uv_new

real(kind=dp), dimension(:, :), pointer pint_types::pint_env_type::uv_new => NULL()

Definition at line 129 of file pint_types.F.

uf

real(kind=dp), dimension(:, :), pointer pint_types::pint_env_type::uf => NULL()

Definition at line 129 of file pint_types.F.

uf_h

real(kind=dp), dimension(:, :), pointer pint_types::pint_env_type::uf_h => NULL()

Definition at line 129 of file pint_types.F.

external_f

real(kind=dp), dimension(:, :), pointer pint_types::pint_env_type::external_f => NULL()

Definition at line 129 of file pint_types.F.

centroid

real(kind=dp), dimension(:), pointer pint_types::pint_env_type::centroid => NULL()

Definition at line 132 of file pint_types.F.

tx

real(kind=dp), dimension(:, :, :), pointer pint_types::pint_env_type::tx => NULL()

Definition at line 133 of file pint_types.F.

tv

real(kind=dp), dimension(:, :, :), pointer pint_types::pint_env_type::tv => NULL()

Definition at line 133 of file pint_types.F.

tv_t

real(kind=dp), dimension(:, :, :), pointer pint_types::pint_env_type::tv_t => NULL()

Definition at line 133 of file pint_types.F.

tv_old

real(kind=dp), dimension(:, :, :), pointer pint_types::pint_env_type::tv_old => NULL()

Definition at line 133 of file pint_types.F.

tv_new

real(kind=dp), dimension(:, :, :), pointer pint_types::pint_env_type::tv_new => NULL()

Definition at line 133 of file pint_types.F.

tf

real(kind=dp), dimension(:, :, :), pointer pint_types::pint_env_type::tf => NULL()

Definition at line 133 of file pint_types.F.

q

real(kind=dp), dimension(:), pointer pint_types::pint_env_type::q => NULL()

Definition at line 135 of file pint_types.F.

rtmp_ndim

real(kind=dp), dimension(:), pointer pint_types::pint_env_type::rtmp_ndim => NULL()

Definition at line 136 of file pint_types.F.

rtmp_natom

real(kind=dp), dimension(:), pointer pint_types::pint_env_type::rtmp_natom => NULL()

Definition at line 136 of file pint_types.F.

iwsinex

real(kind=dp), dimension(:), pointer pint_types::pint_env_type::iwsinex => NULL()

Definition at line 137 of file pint_types.F.

wsinex

real(kind=dp), dimension(:), pointer pint_types::pint_env_type::wsinex => NULL()

Definition at line 137 of file pint_types.F.

cosex

real(kind=dp), dimension(:), pointer pint_types::pint_env_type::cosex => NULL()

Definition at line 137 of file pint_types.F.

pile_therm

type(pile_therm_type), pointer pint_types::pint_env_type::pile_therm => NULL()

Definition at line 138 of file pint_types.F.

piglet_therm

type(piglet_therm_type), pointer pint_types::pint_env_type::piglet_therm => NULL()

Definition at line 139 of file pint_types.F.

qtb_therm

type(qtb_therm_type), pointer pint_types::pint_env_type::qtb_therm => NULL()

Definition at line 140 of file pint_types.F.

propagator

type(pint_propagator_type), pointer pint_types::pint_env_type::propagator => NULL()

Definition at line 141 of file pint_types.F.

simpar

type(simpar_type), pointer pint_types::pint_env_type::simpar => NULL()

Definition at line 142 of file pint_types.F.

n_atoms_constraints

integer pint_types::pint_env_type::n_atoms_constraints = 0

Definition at line 143 of file pint_types.F.

atoms_constraints

integer, dimension(:), pointer pint_types::pint_env_type::atoms_constraints => NULL()

Definition at line 144 of file pint_types.F.

beadwise_constraints

logical pint_types::pint_env_type::beadwise_constraints = .FALSE.

Definition at line 145 of file pint_types.F.

ktcorr

real(kind=dp) pint_types::pint_env_type::ktcorr = 0.0_dp

Definition at line 146 of file pint_types.F.

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The documentation for this type was generated from the following file:

• motion/pint_types.F