pint_types::qtb_therm_type Type Reference

data to use the qtb thermostat More...

Data Fields
real(kind=dp)	tau = 0.0_dp
real(kind=dp)	lamb = 0.0_dp
real(kind=dp)	taucut = 0.0_dp
real(kind=dp)	lambcut = 0.0_dp
real(kind=dp), dimension(:), pointer	c1 => NULL()
real(kind=dp), dimension(:), pointer	c2 => NULL()
real(kind=dp), dimension(:), pointer	g_fric => NULL()
real(kind=dp), dimension(:, :), pointer	massfact => NULL()
real(kind=dp), dimension(:, :), pointer	rf => NULL()
real(kind=dp), dimension(:, :), pointer	h => NULL()
real(kind=dp), dimension(:, :, :), pointer	r => NULL()
integer, dimension(:), pointer	step => NULL()
integer, dimension(:), pointer	cpt => NULL()
integer	fp = 0
integer	nf = 0
real(kind=dp)	thermostat_energy = 0.0_dp
type(rng_stream_type)	gaussian_rng_stream = rng_stream_type()
character(len=rng_record_length), dimension(:), pointer	rng_status => NULL()

Detailed Description

data to use the qtb thermostat

Note

tau - time constant (1/friction) for centroid mode lamb - scaling of time constants to the ring polymer NM freq. taucut - inverse of frequency cutoff for QTB forces lambcut - scaling of the cutoff angular freq. to the ring polymer c1 - scaling of the old momenta c2 - scaling of the friction term g_fric - mode specific friction massfact - Mass prefactor to get units right rf - stores the QTB forces h - filter for computation of QTB forces r - store random numbers for computation of QTB forces

• NM freq. step - update QTB forces every qtb_step cpt - to know when to draw new random forces (every qtb_step) fp - defines if we use f_P^(0) or f_P^(1) nf - nb of points used for the convolution product (memory) gaussian_rng_stream - random number generator rng_status - keep track of rng status for restart purposes thermostat_energy - energy difference for conserved quantity

Author

Fabien Brieuc

Definition at line 268 of file pint_types.F.

Field Documentation

tau

real(kind=dp) pint_types::qtb_therm_type::tau = 0.0_dp

Definition at line 269 of file pint_types.F.

lamb

real(kind=dp) pint_types::qtb_therm_type::lamb = 0.0_dp

Definition at line 269 of file pint_types.F.

taucut

real(kind=dp) pint_types::qtb_therm_type::taucut = 0.0_dp

Definition at line 270 of file pint_types.F.

lambcut

real(kind=dp) pint_types::qtb_therm_type::lambcut = 0.0_dp

Definition at line 270 of file pint_types.F.

c1

real(kind=dp), dimension(:), pointer pint_types::qtb_therm_type::c1 => NULL()

Definition at line 271 of file pint_types.F.

c2

real(kind=dp), dimension(:), pointer pint_types::qtb_therm_type::c2 => NULL()

Definition at line 272 of file pint_types.F.

g_fric

real(kind=dp), dimension(:), pointer pint_types::qtb_therm_type::g_fric => NULL()

Definition at line 273 of file pint_types.F.

massfact

real(kind=dp), dimension(:, :), pointer pint_types::qtb_therm_type::massfact => NULL()

Definition at line 274 of file pint_types.F.

rf

real(kind=dp), dimension(:, :), pointer pint_types::qtb_therm_type::rf => NULL()

Definition at line 275 of file pint_types.F.

h

real(kind=dp), dimension(:, :), pointer pint_types::qtb_therm_type::h => NULL()

Definition at line 276 of file pint_types.F.

r

real(kind=dp), dimension(:, :, :), pointer pint_types::qtb_therm_type::r => NULL()

Definition at line 277 of file pint_types.F.

step

integer, dimension(:), pointer pint_types::qtb_therm_type::step => NULL()

Definition at line 278 of file pint_types.F.

cpt

integer, dimension(:), pointer pint_types::qtb_therm_type::cpt => NULL()

Definition at line 279 of file pint_types.F.

fp

integer pint_types::qtb_therm_type::fp = 0

Definition at line 280 of file pint_types.F.

nf

integer pint_types::qtb_therm_type::nf = 0

Definition at line 281 of file pint_types.F.

thermostat_energy

real(kind=dp) pint_types::qtb_therm_type::thermostat_energy = 0.0_dp

Definition at line 282 of file pint_types.F.

gaussian_rng_stream

type(rng_stream_type) pint_types::qtb_therm_type::gaussian_rng_stream = rng_stream_type()

Definition at line 283 of file pint_types.F.

rng_status

character(len=rng_record_length), dimension(:), pointer pint_types::qtb_therm_type::rng_status => NULL()

Definition at line 284 of file pint_types.F.

---

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

• motion/pint_types.F