113 INTEGER :: p = 0, nnos = 0, nrespa = 0, iter = 0, ndim = 0, transform = 0
114 INTEGER :: first_step = 0, last_step = 0, num_steps = 0, first_propagated_mode = 0
115 INTEGER :: pimd_thermostat = 0, harm_integrator = 0, thermostat_rng_seed = 0
116 REAL(kind=
dp) :: t_tol = 0.0_dp, v_tol = 0.0_dp, kt = 0.0_dp, beta = 0.0_dp, dt = 0.0_dp, &
117 e_gle = 0.0_dp, e_pile = 0.0_dp, e_piglet = 0.0_dp, e_qtb = 0.0_dp, e_pot_h = 0.0_dp, &
118 e_kin_beads = 0.0_dp, e_pot_t = 0.0_dp, e_kin_t = 0.0_dp, t = 0.0_dp, time_per_step = 0.0_dp
119 REAL(kind=
dp) :: link_action = 0.0_dp, pot_action = 0.0_dp
127 REAL(kind=
dp),
DIMENSION(e_num_ids) :: energy = 0.0_dp
128 REAL(kind=
dp),
DIMENSION(:),
POINTER :: mass => null(), e_pot_bead => null()
129 REAL(kind=
dp),
DIMENSION(:, :),
POINTER :: x => null(), v => null(), f => null(), mass_beads => null(), &
130 mass_fict => null(), ux => null(), ux_t => null(), uv => null(), uv_t => null(), &
131 uv_new => null(), uf => null(), uf_h => null(), external_f => null()
132 REAL(kind=
dp),
DIMENSION(:),
POINTER :: centroid => null()
133 REAL(kind=
dp),
DIMENSION(:, :, :),
POINTER :: tx => null(), tv => null(), tv_t => null(), &
134 tv_old => null(), tv_new => null(), tf => null()
135 REAL(kind=
dp),
DIMENSION(:),
POINTER :: q => null()
136 REAL(kind=
dp),
DIMENSION(:),
POINTER :: rtmp_ndim => null(), rtmp_natom => null()
137 REAL(kind=
dp),
DIMENSION(:),
POINTER :: iwsinex => null(), wsinex => null(), cosex => null()
141 TYPE(pint_propagator_type),
POINTER :: propagator => null()
143 INTEGER :: n_atoms_constraints = 0
144 INTEGER,
DIMENSION(:),
POINTER :: atoms_constraints => null()
145 LOGICAL :: beadwise_constraints = .false.
146 REAL(kind=
dp) :: ktcorr = 0.0_dp
233 INTEGER :: ndim = 0, p = 0, nsp1 = 0
234 REAL(kind=
dp) :: thermostat_energy = 0.0_dp
235 REAL(kind=
dp),
DIMENSION(:, :, :),
POINTER :: a_mat => null(), c_mat => null()
236 REAL(kind=
dp),
DIMENSION(:, :, :),
POINTER :: gle_s => null(), gle_t => null()
237 REAL(kind=
dp),
DIMENSION(:, :),
POINTER :: smalls => null()
238 REAL(kind=
dp),
DIMENSION(:, :),
POINTER :: temp1 => null()
239 REAL(kind=
dp),
DIMENSION(:, :),
POINTER :: temp2 => null()
240 REAL(kind=
dp),
DIMENSION(:, :),
POINTER :: sqrtmass => null()