data to perform the normalmode transformation More...

Data Fields
integer	p = 0

real(kind=dp)	q_bead = 0.0_dp

real(kind=dp)	q_centroid = 0.0_dp

real(kind=dp)	modefactor = 0.0_dp

real(kind=dp)	harm = 0.0_dp

real(kind=dp), dimension(:, :), pointer	x2u => NULL()

real(kind=dp), dimension(:, :), pointer	u2x => NULL()

real(kind=dp), dimension(:), pointer	lambda => NULL()

Detailed Description

data to perform the normalmode transformation

Note: p - number of beads Q_bead - thermostat mass for a non-centroid bead Q_centroid - thermostat mass for a centroid degree of freedom modefactor - mass scale factor for non-centroid degrees of freedom harm - factor for harmonic potential ( w_p^2/modefactor ) x2u - transformation matrix real coord to normal mode space u2x - transformation matrix normal mode coord to real space lambda - propagator frequencies of the ring polymer

This could be done via FFT calls as well, but for now...

Definition at line 165 of file pint_types.F.

Field Documentation

integer pint_types::normalmode_env_type::p = 0

Definition at line 166 of file pint_types.F.

real(kind=dp) pint_types::normalmode_env_type::q_bead = 0.0_dp

Definition at line 167 of file pint_types.F.

real(kind=dp) pint_types::normalmode_env_type::q_centroid = 0.0_dp

Definition at line 167 of file pint_types.F.

real(kind=dp) pint_types::normalmode_env_type::modefactor = 0.0_dp

Definition at line 167 of file pint_types.F.

real(kind=dp) pint_types::normalmode_env_type::harm = 0.0_dp

Definition at line 167 of file pint_types.F.

real(kind=dp), dimension(:, :), pointer pint_types::normalmode_env_type::x2u => NULL()

Definition at line 168 of file pint_types.F.

real(kind=dp), dimension(:, :), pointer pint_types::normalmode_env_type::u2x => NULL()

Definition at line 168 of file pint_types.F.

real(kind=dp), dimension(:), pointer pint_types::normalmode_env_type::lambda => NULL()

Definition at line 169 of file pint_types.F.

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