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(git:c5411e0)
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(git:c5411e0)
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data structure for solvent helium More...
Data Fields | |
| type(section_vals_type), pointer | input => NULL() |
| input data structure (the whole tree) | |
| type(cp_logger_type), pointer | logger => NULL() |
| integer | num_env = 0 |
| number of He environments in runtime | |
| integer | atoms = 0 |
| number of atoms | |
| integer | beads = 0 |
| number of beads per atom (needs to be an integer multiple of the solute's number of beads) | |
| integer | bead_ratio = 0 |
| ratio of helium beads to system beads | |
| real(kind=dp) | density = 0.0_dp |
| helium density for free bulk in box | |
| real(kind=dp) | he_mass_au = 0.0_dp |
| real(kind=dp) | hb2m = 0.0_dp |
| hbar squared over m for 4He in CP2k units | |
| real(kind=dp) | tau = 0.0_dp |
| 1/(k_B T p) with T - He temperature, p - number of beads | |
| real(kind=dp) | wpref = 0.0_dp |
| prefactor for calculating superfluid fraction from <(M*W)^2> | |
| real(kind=dp) | apref = 0.0_dp |
| prefactor for calculating superfluid fraction from <A^2/I_c> | |
| logical | periodic = .FALSE. |
| true if bulk liquid helium in periodic box | |
| integer | cell_shape = 0 |
| unit cell shape for PBC calculations | |
| real(kind=dp) | cell_size = 0.0_dp |
| size of the periodic box (helium only) | |
| real(kind=dp) | cell_size_inv = 0.0_dp |
| 1/cell_size (inverse) | |
| real(kind=dp), dimension(3, 3) | cell_m = 0.0_dp |
| the unit cell vectors' matrix | |
| real(kind=dp), dimension(3, 3) | cell_m_inv = 0.0_dp |
| invrse of the unit cell vectors' matrix | |
| real(kind=dp), dimension(3) | origin = 0.0_dp |
| origin of the cell (first voxel position) | |
| real(kind=dp) | droplet_radius = 0.0_dp |
| radius of the droplet | |
| real(kind=dp), dimension(3) | center = 0.0_dp |
| COM of solute (if present) or center of periodic cell (if periodic) or COM of helium. | |
| integer | sampling_method = helium_sampling_ceperley |
| real(kind=dp) | worm_centroid_drmax = 0.0_dp |
| integer | worm_nstat = 0 |
| integer | worm_staging_l = 0 |
| integer | worm_repeat_crawl = 0 |
| integer | worm_all_limit = 0 |
| integer | worm_centroid_min = 0 |
| integer | worm_centroid_max = 0 |
| integer | worm_staging_min = 0 |
| integer | worm_staging_max = 0 |
| integer | worm_fcrawl_min = 0 |
| integer | worm_fcrawl_max = 0 |
| integer | worm_bcrawl_min = 0 |
| integer | worm_bcrawl_max = 0 |
| integer | worm_head_min = 0 |
| integer | worm_head_max = 0 |
| integer | worm_tail_min = 0 |
| integer | worm_tail_max = 0 |
| integer | worm_swap_min = 0 |
| integer | worm_swap_max = 0 |
| integer | worm_open_close_min = 0 |
| integer | worm_open_close_max = 0 |
| integer | worm_max_open_cycles = 0 |
| real(kind=dp) | worm_open_close_scale = 0.0_dp |
| real(kind=dp) | worm_ln_openclose_scale = 0.0_dp |
| logical | worm_allow_open = .FALSE. |
| logical | worm_show_statistics = .FALSE. |
| real(kind=dp), dimension(3) | worm_xtra_bead = 0.0_dp |
| real(kind=dp), dimension(3) | worm_xtra_bead_work = 0.0_dp |
| integer | worm_atom_idx = 0 |
| integer | worm_bead_idx = 0 |
| integer | worm_atom_idx_work = 0 |
| integer | worm_bead_idx_work = 0 |
| integer | iw = 0 |
| integer | it = 0 |
| logical | worm_is_closed = .FALSE. |
| integer | iter_norot = 0 |
| number of iterations to try for a given imaginary time slice rotation (num inner MC loop iters) | |
| integer | iter_rot = 0 |
| number of rotations to try (total number of iterations is iter_norot*iter_rot) (num outer MC loop iters) | |
| integer | maxcycle = 0 |
| maximum cyclic permutation change to attempt | |
| integer | m_dist_type = 0 |
| distribution from which the cycle length m is sampled | |
| integer | m_value = 0 |
| cycle length sampled with different probability than other lengths | |
| real(kind=dp) | m_ratio = 0.0_dp |
| probability ratio betw m_value and other possible values of m | |
| integer | relrot = 0 |
| relative rotation in imaginary time wrt normal system/starting configuration | |
| integer | bisection = 0 |
| power of 2 number for bisection algorithm | |
| integer | bisctlog2 = 0 |
| log2(bisection) | |
| real(kind=dp) | e_corr = 0.0_dp |
| potential correction energy due to finite box | |
| integer | pdx = 0 |
| pair density expansion max exponent | |
| integer | num_steps = 0 |
| number of iterations in the current run | |
| integer | first_step = 0 |
| first step, restarted from MOTIONPINTITERATION (default value: 0) | |
| integer | last_step = 0 |
| integer | current_step = 0 |
| first_step + number of steps performed so far | |
| real(kind=dp), dimension(:, :, :), pointer | pos => NULL() |
| position of the helium atoms DIM(3,atoms,beads) | |
| real(kind=dp), dimension(:, :, :), pointer | savepos => NULL() |
| saved position of the helium atoms DIM(3,atoms,beads) | |
| real(kind=dp), dimension(:, :, :), pointer | work => NULL() |
| same dimensions as pos | |
| integer, dimension(:), pointer | permutation => NULL() |
| current permutation state DIM(atoms) | |
| integer, dimension(:), pointer | savepermutation => NULL() |
| saved permutation state DIM(atoms) | |
| integer, dimension(:), pointer | iperm => NULL() |
| inverse of the current permutation state DIM(atoms) | |
| integer, dimension(:), pointer | saveiperm => NULL() |
| saved inverse of the current permutation state DIM(atoms) | |
| integer, dimension(:), pointer | ptable => NULL() |
| proposed cyclic permutation, DIM(max_cycle) | |
| integer(kind=int_8) | accepts = 0_int_8 |
| number of accepted new configurations | |
| real(kind=dp), dimension(:, :), pointer | tmatrix => NULL() |
| ? permutation probability related | |
| real(kind=dp), dimension(:, :), pointer | pmatrix => NULL() |
| ? permutation probability related [use might change/new ones added/etc] | |
| real(kind=dp) | pweight = 0.0_dp |
| ? permutation probability related | |
| real(kind=dp), dimension(:, :), pointer | ipmatrix => NULL() |
| integer, dimension(:, :), pointer | nmatrix => NULL() |
| type(spline_data_type), pointer | vij => NULL() |
| physical pair potential energy | |
| type(spline_data_type), pointer | u0 => NULL() |
| pair density matrix coefficient (action) endpoint approx | |
| type(spline_data_type), pointer | e0 => NULL() |
| pair density matrix coefficient (energy) endpoint approx raw spline data for pair density matrix off diagonal expansion beyond endpoint approx: | |
| real(kind=dp), dimension(:, :, :), pointer, contiguous | uoffdiag => NULL() |
| (action) | |
| real(kind=dp), dimension(:, :, :), pointer, contiguous | eoffdiag => NULL() |
| (energy) | |
| real(kind=dp), dimension(e_num_ids) | energy_inst = 0.0_dp |
| energy contributions (instantaneous) | |
| real(kind=dp), dimension(e_num_ids) | energy_avrg = 0.0_dp |
| energy contributions (averaged) | |
| type(helium_vector_type) | wnumber = helium_vector_type() |
| winding number | |
| type(helium_vector_type) | wnmber2 = helium_vector_type() |
| winding number squared | |
| type(helium_vector_type) | proarea = helium_vector_type() |
| projected area | |
| type(helium_vector_type) | prarea2 = helium_vector_type() |
| projected area squared | |
| type(helium_vector_type) | mominer = helium_vector_type() |
| moment of inertia | |
| integer | averages_iweight = 0 |
| weight for restarted averages | |
| logical | averages_restarted = .FALSE. |
| flag indicating whether the averages have been restarted | |
| real(kind=dp) | link_action = 0.0_dp |
| real(kind=dp) | inter_action = 0.0_dp |
| real(kind=dp) | pair_action = 0.0_dp |
| integer | rdf_nbin = 0 |
| number of bins for RDF | |
| integer | rdf_iweight = 0 |
| weight for restarted RDF | |
| integer | rho_iweight = 0 |
| weight for restarted RHO | |
| integer | rdf_num = 0 |
| number of X-He-RDFs | |
| integer | rdf_num_ctr = 0 |
| number of centers for RDF calc | |
| real(kind=dp) | rdf_delr = 0.0_dp |
| delta r for RDF | |
| real(kind=dp) | rdf_maxr = 0.0_dp |
| maximum r for RDF | |
| real(kind=dp), dimension(:, :), pointer | rdf_centers => NULL() |
| positions of RDF solute centers | |
| real(kind=dp), dimension(:, :), pointer | rdf_inst => NULL() |
| RDF (instantaneous/tmp array) | |
| real(kind=dp), dimension(:, :), pointer | rdf_rstr => NULL() |
| RDF (restarted) | |
| real(kind=dp), dimension(:, :), pointer | rdf_accu => NULL() |
| RDF (accumulated for one run) | |
| logical | rdf_present = .FALSE. |
| logical | rdf_sol_he = .FALSE. |
| logical | rdf_he_he = .FALSE. |
| integer | rho_nbin = 0 |
| integer | rho_num_act = 0 |
| actual number of density estimators | |
| integer | rho_num_min_len_wdg = 0 |
| number of optional estimators based on winding cycles | |
| integer | rho_num_min_len_non = 0 |
| number of optional estimators based on non-winding cycles | |
| integer | rho_num_min_len_all = 0 |
| number of optional estimators based on all cycles | |
| integer, dimension(:), pointer | rho_min_len_wdg_vals => NULL() |
| minimum lengths of winding cycles | |
| integer, dimension(:), pointer | rho_min_len_non_vals => NULL() |
| minimum lengths of non-winding cycles | |
| integer, dimension(:), pointer | rho_min_len_all_vals => NULL() |
| minimum lengths of all cycles | |
| real(kind=dp) | rho_delr = 0.0_dp |
| real(kind=dp) | rho_maxr = 0.0_dp |
| real(kind=dp), dimension(:, :, :, :), pointer | rho_inst => NULL() |
| real(kind=dp), dimension(:, :, :, :), pointer | rho_rstr => NULL() |
| real(kind=dp), dimension(:, :, :, :), pointer | rho_accu => NULL() |
| logical | rho_present = .FALSE. |
| real(kind=dp), dimension(:, :, :), pointer | rho_incr => NULL() |
| increment for density bining | |
| type(density_properties_type), dimension(:), pointer | rho_property => NULL() |
| real(kind=dp), dimension(:, :), pointer | num_accepted => NULL() |
| average number of accepted permutations of a given length on a given Levy level, plus one additional level which counts # of trials, REAL(BISCTLOG2+2, MAX_PERM_CYCLE) num_accepted(1,l) - # of trials for perm length l num_accepted(2,l) - # of selected perms of length l num_accepted(3,l) - # of perms of length l accepted at level 1 average over He environments/processors | |
| real(kind=dp), dimension(:), pointer | plength_avrg => NULL() |
| permutation length probability distribution DIM(atoms) | |
| real(kind=dp), dimension(:), pointer | plength_inst => NULL() |
| instantaneous permutation length probability DIM(atoms) | |
| integer, dimension(:), pointer | atom_plength => NULL() |
| length of the permutation cycle the atom belongs to DIM(atoms) | |
| type(rng_stream_type), pointer | rng_stream_uniform => NULL() |
| random number stream with uniform distribution | |
| type(rng_stream_type), pointer | rng_stream_gaussian => NULL() |
| random number stream with gaussian distribution | |
| logical | solute_present = .FALSE. |
| switch the interactions with the solute on or off | |
| integer | solute_atoms = 0 |
| number of solute atoms (pint_envndim/3) | |
| integer | solute_beads = 0 |
| number of solute beads (pint_envp) | |
| integer | get_helium_forces = 0 |
| parameter to determine whether the average or last MC force should be taken to MD | |
| character(len=2), dimension(:), pointer | solute_element => NULL() |
| element names of solute atoms (pint_envndim/3) | |
| type(cell_type), pointer | solute_cell => NULL() |
| dimensions of the solvated system cell (a,b,c) (should be removed at some point) | |
| real(kind=dp), dimension(:, :), pointer | force_avrg => NULL() |
| averaged forces exerted by He solvent on the solute DIM(p,ndim) | |
| real(kind=dp), dimension(:, :), pointer | force_inst => NULL() |
| instantaneous forces exerted by He on the solute (p,ndim) | |
| character(len=2), dimension(:), pointer | ename => NULL() |
| integer | enum = 0 |
| integer | solute_interaction = 0 |
| logical | interaction_pot_scan = .FALSE. |
| whether to perform solute-helium interaction scan | |
| type(nnp_type), pointer | nnp => NULL() |
| neural network potential | |
| real(kind=dp), dimension(:), pointer | nnp_sr_cut => NULL() |
| hard core cutoff in addition to the nnp | |
| integer, dimension(:), pointer | itmp_atoms_1d => NULL() |
| DIM(atoms) - same as permutation. | |
| integer, dimension(:), pointer | itmp_atoms_np_1d => NULL() |
| DIM(atoms*num_env) | |
| real(kind=dp), dimension(:), pointer | rtmp_3_np_1d => NULL() |
| DIM(3*num_env) | |
| real(kind=dp), dimension(:), pointer | rtmp_p_ndim_1d => NULL() |
| DIM(p*ndim) | |
| real(kind=dp), dimension(:), pointer | rtmp_p_ndim_np_1d => NULL() |
| DIM(p*ndim*num_env) | |
| real(kind=dp), dimension(:), pointer | rtmp_3_atoms_beads_1d => NULL() |
| DIM(3*atoms*beads) | |
| real(kind=dp), dimension(:), pointer | rtmp_3_atoms_beads_np_1d => NULL() |
| real(kind=dp), dimension(:, :), pointer | rtmp_p_ndim_2d => NULL() |
| DIM(p,ndim) | |
| logical, dimension(:, :, :), pointer | ltmp_3_atoms_beads_3d => NULL() |
| DIM(3,atoms,beads) - same as pos. | |
| logical, dimension(:), pointer | ltmp_atoms_1d => NULL() |
| DIM(atoms) - for unpacking the permutation. | |
data structure for solvent helium
Definition at line 93 of file helium_types.F.
| type(section_vals_type), pointer helium_types::helium_solvent_type::input => NULL() |
input data structure (the whole tree)
Definition at line 95 of file helium_types.F.
| type(cp_logger_type), pointer helium_types::helium_solvent_type::logger => NULL() |
Definition at line 96 of file helium_types.F.
| integer helium_types::helium_solvent_type::num_env = 0 |
number of He environments in runtime
Definition at line 98 of file helium_types.F.
| integer helium_types::helium_solvent_type::atoms = 0 |
number of atoms
Definition at line 100 of file helium_types.F.
| integer helium_types::helium_solvent_type::beads = 0 |
number of beads per atom (needs to be an integer multiple of the solute's number of beads)
Definition at line 101 of file helium_types.F.
| integer helium_types::helium_solvent_type::bead_ratio = 0 |
ratio of helium beads to system beads
Definition at line 102 of file helium_types.F.
| real(kind=dp) helium_types::helium_solvent_type::density = 0.0_dp |
helium density for free bulk in box
Definition at line 103 of file helium_types.F.
| real(kind=dp) helium_types::helium_solvent_type::he_mass_au = 0.0_dp |
Definition at line 107 of file helium_types.F.
| real(kind=dp) helium_types::helium_solvent_type::hb2m = 0.0_dp |
hbar squared over m for 4He in CP2k units
Definition at line 108 of file helium_types.F.
| real(kind=dp) helium_types::helium_solvent_type::tau = 0.0_dp |
1/(k_B T p) with T - He temperature, p - number of beads
Definition at line 109 of file helium_types.F.
| real(kind=dp) helium_types::helium_solvent_type::wpref = 0.0_dp |
prefactor for calculating superfluid fraction from <(M*W)^2>
Definition at line 110 of file helium_types.F.
| real(kind=dp) helium_types::helium_solvent_type::apref = 0.0_dp |
prefactor for calculating superfluid fraction from <A^2/I_c>
Definition at line 111 of file helium_types.F.
| logical helium_types::helium_solvent_type::periodic = .FALSE. |
true if bulk liquid helium in periodic box
Definition at line 115 of file helium_types.F.
| integer helium_types::helium_solvent_type::cell_shape = 0 |
unit cell shape for PBC calculations
Definition at line 116 of file helium_types.F.
| real(kind=dp) helium_types::helium_solvent_type::cell_size = 0.0_dp |
size of the periodic box (helium only)
Definition at line 117 of file helium_types.F.
| real(kind=dp) helium_types::helium_solvent_type::cell_size_inv = 0.0_dp |
1/cell_size (inverse)
Definition at line 118 of file helium_types.F.
| real(kind=dp), dimension(3, 3) helium_types::helium_solvent_type::cell_m = 0.0_dp |
the unit cell vectors' matrix
Definition at line 119 of file helium_types.F.
| real(kind=dp), dimension(3, 3) helium_types::helium_solvent_type::cell_m_inv = 0.0_dp |
invrse of the unit cell vectors' matrix
Definition at line 120 of file helium_types.F.
| real(kind=dp), dimension(3) helium_types::helium_solvent_type::origin = 0.0_dp |
origin of the cell (first voxel position)
Definition at line 121 of file helium_types.F.
| real(kind=dp) helium_types::helium_solvent_type::droplet_radius = 0.0_dp |
radius of the droplet
Definition at line 122 of file helium_types.F.
| real(kind=dp), dimension(3) helium_types::helium_solvent_type::center = 0.0_dp |
COM of solute (if present) or center of periodic cell (if periodic) or COM of helium.
Definition at line 124 of file helium_types.F.
| integer helium_types::helium_solvent_type::sampling_method = helium_sampling_ceperley |
Definition at line 126 of file helium_types.F.
| real(kind=dp) helium_types::helium_solvent_type::worm_centroid_drmax = 0.0_dp |
Definition at line 128 of file helium_types.F.
| integer helium_types::helium_solvent_type::worm_nstat = 0 |
Definition at line 129 of file helium_types.F.
| integer helium_types::helium_solvent_type::worm_staging_l = 0 |
Definition at line 130 of file helium_types.F.
| integer helium_types::helium_solvent_type::worm_repeat_crawl = 0 |
Definition at line 131 of file helium_types.F.
| integer helium_types::helium_solvent_type::worm_all_limit = 0 |
Definition at line 132 of file helium_types.F.
| integer helium_types::helium_solvent_type::worm_centroid_min = 0 |
Definition at line 133 of file helium_types.F.
| integer helium_types::helium_solvent_type::worm_centroid_max = 0 |
Definition at line 133 of file helium_types.F.
| integer helium_types::helium_solvent_type::worm_staging_min = 0 |
Definition at line 134 of file helium_types.F.
| integer helium_types::helium_solvent_type::worm_staging_max = 0 |
Definition at line 134 of file helium_types.F.
| integer helium_types::helium_solvent_type::worm_fcrawl_min = 0 |
Definition at line 135 of file helium_types.F.
| integer helium_types::helium_solvent_type::worm_fcrawl_max = 0 |
Definition at line 135 of file helium_types.F.
| integer helium_types::helium_solvent_type::worm_bcrawl_min = 0 |
Definition at line 136 of file helium_types.F.
| integer helium_types::helium_solvent_type::worm_bcrawl_max = 0 |
Definition at line 136 of file helium_types.F.
| integer helium_types::helium_solvent_type::worm_head_min = 0 |
Definition at line 137 of file helium_types.F.
| integer helium_types::helium_solvent_type::worm_head_max = 0 |
Definition at line 137 of file helium_types.F.
| integer helium_types::helium_solvent_type::worm_tail_min = 0 |
Definition at line 138 of file helium_types.F.
| integer helium_types::helium_solvent_type::worm_tail_max = 0 |
Definition at line 138 of file helium_types.F.
| integer helium_types::helium_solvent_type::worm_swap_min = 0 |
Definition at line 139 of file helium_types.F.
| integer helium_types::helium_solvent_type::worm_swap_max = 0 |
Definition at line 139 of file helium_types.F.
| integer helium_types::helium_solvent_type::worm_open_close_min = 0 |
Definition at line 140 of file helium_types.F.
| integer helium_types::helium_solvent_type::worm_open_close_max = 0 |
Definition at line 140 of file helium_types.F.
| integer helium_types::helium_solvent_type::worm_max_open_cycles = 0 |
Definition at line 141 of file helium_types.F.
| real(kind=dp) helium_types::helium_solvent_type::worm_open_close_scale = 0.0_dp |
Definition at line 142 of file helium_types.F.
| real(kind=dp) helium_types::helium_solvent_type::worm_ln_openclose_scale = 0.0_dp |
Definition at line 143 of file helium_types.F.
| logical helium_types::helium_solvent_type::worm_allow_open = .FALSE. |
Definition at line 144 of file helium_types.F.
| logical helium_types::helium_solvent_type::worm_show_statistics = .FALSE. |
Definition at line 144 of file helium_types.F.
| real(kind=dp), dimension(3) helium_types::helium_solvent_type::worm_xtra_bead = 0.0_dp |
Definition at line 147 of file helium_types.F.
| real(kind=dp), dimension(3) helium_types::helium_solvent_type::worm_xtra_bead_work = 0.0_dp |
Definition at line 147 of file helium_types.F.
| integer helium_types::helium_solvent_type::worm_atom_idx = 0 |
Definition at line 148 of file helium_types.F.
| integer helium_types::helium_solvent_type::worm_bead_idx = 0 |
Definition at line 148 of file helium_types.F.
| integer helium_types::helium_solvent_type::worm_atom_idx_work = 0 |
Definition at line 149 of file helium_types.F.
| integer helium_types::helium_solvent_type::worm_bead_idx_work = 0 |
Definition at line 149 of file helium_types.F.
| integer helium_types::helium_solvent_type::iw = 0 |
Definition at line 150 of file helium_types.F.
| integer helium_types::helium_solvent_type::it = 0 |
Definition at line 150 of file helium_types.F.
| logical helium_types::helium_solvent_type::worm_is_closed = .FALSE. |
Definition at line 151 of file helium_types.F.
| integer helium_types::helium_solvent_type::iter_norot = 0 |
number of iterations to try for a given imaginary time slice rotation (num inner MC loop iters)
Definition at line 153 of file helium_types.F.
| integer helium_types::helium_solvent_type::iter_rot = 0 |
number of rotations to try (total number of iterations is iter_norot*iter_rot) (num outer MC loop iters)
Definition at line 154 of file helium_types.F.
| integer helium_types::helium_solvent_type::maxcycle = 0 |
maximum cyclic permutation change to attempt
Definition at line 156 of file helium_types.F.
| integer helium_types::helium_solvent_type::m_dist_type = 0 |
distribution from which the cycle length m is sampled
Definition at line 157 of file helium_types.F.
| integer helium_types::helium_solvent_type::m_value = 0 |
cycle length sampled with different probability than other lengths
Definition at line 158 of file helium_types.F.
| real(kind=dp) helium_types::helium_solvent_type::m_ratio = 0.0_dp |
probability ratio betw m_value and other possible values of m
Definition at line 159 of file helium_types.F.
| integer helium_types::helium_solvent_type::relrot = 0 |
relative rotation in imaginary time wrt normal system/starting configuration
Definition at line 161 of file helium_types.F.
| integer helium_types::helium_solvent_type::bisection = 0 |
power of 2 number for bisection algorithm
Definition at line 162 of file helium_types.F.
| integer helium_types::helium_solvent_type::bisctlog2 = 0 |
log2(bisection)
Definition at line 163 of file helium_types.F.
| real(kind=dp) helium_types::helium_solvent_type::e_corr = 0.0_dp |
potential correction energy due to finite box
Definition at line 165 of file helium_types.F.
| integer helium_types::helium_solvent_type::pdx = 0 |
pair density expansion max exponent
Definition at line 166 of file helium_types.F.
| integer helium_types::helium_solvent_type::num_steps = 0 |
number of iterations in the current run
Definition at line 170 of file helium_types.F.
| integer helium_types::helium_solvent_type::first_step = 0 |
first step, restarted from MOTIONPINTITERATION (default value: 0)
Definition at line 171 of file helium_types.F.
| integer helium_types::helium_solvent_type::last_step = 0 |
Definition at line 172 of file helium_types.F.
| integer helium_types::helium_solvent_type::current_step = 0 |
first_step + number of steps performed so far
Definition at line 173 of file helium_types.F.
| real(kind=dp), dimension(:, :, :), pointer helium_types::helium_solvent_type::pos => NULL() |
position of the helium atoms DIM(3,atoms,beads)
Definition at line 177 of file helium_types.F.
| real(kind=dp), dimension(:, :, :), pointer helium_types::helium_solvent_type::savepos => NULL() |
saved position of the helium atoms DIM(3,atoms,beads)
Definition at line 178 of file helium_types.F.
| real(kind=dp), dimension(:, :, :), pointer helium_types::helium_solvent_type::work => NULL() |
same dimensions as pos
Definition at line 179 of file helium_types.F.
| integer, dimension(:), pointer helium_types::helium_solvent_type::permutation => NULL() |
current permutation state DIM(atoms)
Definition at line 181 of file helium_types.F.
| integer, dimension(:), pointer helium_types::helium_solvent_type::savepermutation => NULL() |
saved permutation state DIM(atoms)
Definition at line 182 of file helium_types.F.
| integer, dimension(:), pointer helium_types::helium_solvent_type::iperm => NULL() |
inverse of the current permutation state DIM(atoms)
Definition at line 183 of file helium_types.F.
| integer, dimension(:), pointer helium_types::helium_solvent_type::saveiperm => NULL() |
saved inverse of the current permutation state DIM(atoms)
Definition at line 184 of file helium_types.F.
| integer, dimension(:), pointer helium_types::helium_solvent_type::ptable => NULL() |
proposed cyclic permutation, DIM(max_cycle)
Definition at line 185 of file helium_types.F.
| integer(kind=int_8) helium_types::helium_solvent_type::accepts = 0_int_8 |
number of accepted new configurations
Definition at line 186 of file helium_types.F.
| real(kind=dp), dimension(:, :), pointer helium_types::helium_solvent_type::tmatrix => NULL() |
? permutation probability related
Definition at line 188 of file helium_types.F.
| real(kind=dp), dimension(:, :), pointer helium_types::helium_solvent_type::pmatrix => NULL() |
? permutation probability related [use might change/new ones added/etc]
Definition at line 189 of file helium_types.F.
| real(kind=dp) helium_types::helium_solvent_type::pweight = 0.0_dp |
? permutation probability related
Definition at line 190 of file helium_types.F.
| real(kind=dp), dimension(:, :), pointer helium_types::helium_solvent_type::ipmatrix => NULL() |
Definition at line 191 of file helium_types.F.
| integer, dimension(:, :), pointer helium_types::helium_solvent_type::nmatrix => NULL() |
Definition at line 192 of file helium_types.F.
| type(spline_data_type), pointer helium_types::helium_solvent_type::vij => NULL() |
physical pair potential energy
Definition at line 194 of file helium_types.F.
| type(spline_data_type), pointer helium_types::helium_solvent_type::u0 => NULL() |
pair density matrix coefficient (action) endpoint approx
Definition at line 195 of file helium_types.F.
| type(spline_data_type), pointer helium_types::helium_solvent_type::e0 => NULL() |
pair density matrix coefficient (energy) endpoint approx raw spline data for pair density matrix off diagonal expansion beyond endpoint approx:
Definition at line 196 of file helium_types.F.
| real(kind=dp), dimension(:, :, :), pointer, contiguous helium_types::helium_solvent_type::uoffdiag => NULL() |
(action)
Definition at line 198 of file helium_types.F.
| real(kind=dp), dimension(:, :, :), pointer, contiguous helium_types::helium_solvent_type::eoffdiag => NULL() |
(energy)
Definition at line 199 of file helium_types.F.
| real(kind=dp), dimension(e_num_ids) helium_types::helium_solvent_type::energy_inst = 0.0_dp |
energy contributions (instantaneous)
Definition at line 203 of file helium_types.F.
| real(kind=dp), dimension(e_num_ids) helium_types::helium_solvent_type::energy_avrg = 0.0_dp |
energy contributions (averaged)
Definition at line 204 of file helium_types.F.
| type(helium_vector_type) helium_types::helium_solvent_type::wnumber = helium_vector_type() |
winding number
Definition at line 205 of file helium_types.F.
| type(helium_vector_type) helium_types::helium_solvent_type::wnmber2 = helium_vector_type() |
winding number squared
Definition at line 206 of file helium_types.F.
| type(helium_vector_type) helium_types::helium_solvent_type::proarea = helium_vector_type() |
projected area
Definition at line 207 of file helium_types.F.
| type(helium_vector_type) helium_types::helium_solvent_type::prarea2 = helium_vector_type() |
projected area squared
Definition at line 208 of file helium_types.F.
| type(helium_vector_type) helium_types::helium_solvent_type::mominer = helium_vector_type() |
moment of inertia
Definition at line 209 of file helium_types.F.
| integer helium_types::helium_solvent_type::averages_iweight = 0 |
weight for restarted averages
Definition at line 210 of file helium_types.F.
| logical helium_types::helium_solvent_type::averages_restarted = .FALSE. |
flag indicating whether the averages have been restarted
Definition at line 211 of file helium_types.F.
| real(kind=dp) helium_types::helium_solvent_type::link_action = 0.0_dp |
Definition at line 213 of file helium_types.F.
| real(kind=dp) helium_types::helium_solvent_type::inter_action = 0.0_dp |
Definition at line 213 of file helium_types.F.
| real(kind=dp) helium_types::helium_solvent_type::pair_action = 0.0_dp |
Definition at line 213 of file helium_types.F.
| integer helium_types::helium_solvent_type::rdf_nbin = 0 |
number of bins for RDF
Definition at line 216 of file helium_types.F.
| integer helium_types::helium_solvent_type::rdf_iweight = 0 |
weight for restarted RDF
Definition at line 217 of file helium_types.F.
| integer helium_types::helium_solvent_type::rho_iweight = 0 |
weight for restarted RHO
Definition at line 218 of file helium_types.F.
| integer helium_types::helium_solvent_type::rdf_num = 0 |
number of X-He-RDFs
Definition at line 219 of file helium_types.F.
| integer helium_types::helium_solvent_type::rdf_num_ctr = 0 |
number of centers for RDF calc
Definition at line 220 of file helium_types.F.
| real(kind=dp) helium_types::helium_solvent_type::rdf_delr = 0.0_dp |
delta r for RDF
Definition at line 221 of file helium_types.F.
| real(kind=dp) helium_types::helium_solvent_type::rdf_maxr = 0.0_dp |
maximum r for RDF
Definition at line 222 of file helium_types.F.
| real(kind=dp), dimension(:, :), pointer helium_types::helium_solvent_type::rdf_centers => NULL() |
positions of RDF solute centers
Definition at line 223 of file helium_types.F.
| real(kind=dp), dimension(:, :), pointer helium_types::helium_solvent_type::rdf_inst => NULL() |
RDF (instantaneous/tmp array)
Definition at line 224 of file helium_types.F.
| real(kind=dp), dimension(:, :), pointer helium_types::helium_solvent_type::rdf_rstr => NULL() |
RDF (restarted)
Definition at line 225 of file helium_types.F.
| real(kind=dp), dimension(:, :), pointer helium_types::helium_solvent_type::rdf_accu => NULL() |
RDF (accumulated for one run)
Definition at line 226 of file helium_types.F.
| logical helium_types::helium_solvent_type::rdf_present = .FALSE. |
Definition at line 227 of file helium_types.F.
| logical helium_types::helium_solvent_type::rdf_sol_he = .FALSE. |
Definition at line 228 of file helium_types.F.
| logical helium_types::helium_solvent_type::rdf_he_he = .FALSE. |
Definition at line 229 of file helium_types.F.
| integer helium_types::helium_solvent_type::rho_nbin = 0 |
Definition at line 231 of file helium_types.F.
| integer helium_types::helium_solvent_type::rho_num_act = 0 |
actual number of density estimators
Definition at line 232 of file helium_types.F.
| integer helium_types::helium_solvent_type::rho_num_min_len_wdg = 0 |
number of optional estimators based on winding cycles
Definition at line 233 of file helium_types.F.
| integer helium_types::helium_solvent_type::rho_num_min_len_non = 0 |
number of optional estimators based on non-winding cycles
Definition at line 234 of file helium_types.F.
| integer helium_types::helium_solvent_type::rho_num_min_len_all = 0 |
number of optional estimators based on all cycles
Definition at line 235 of file helium_types.F.
| integer, dimension(:), pointer helium_types::helium_solvent_type::rho_min_len_wdg_vals => NULL() |
minimum lengths of winding cycles
Definition at line 236 of file helium_types.F.
| integer, dimension(:), pointer helium_types::helium_solvent_type::rho_min_len_non_vals => NULL() |
minimum lengths of non-winding cycles
Definition at line 237 of file helium_types.F.
| integer, dimension(:), pointer helium_types::helium_solvent_type::rho_min_len_all_vals => NULL() |
minimum lengths of all cycles
Definition at line 238 of file helium_types.F.
| real(kind=dp) helium_types::helium_solvent_type::rho_delr = 0.0_dp |
Definition at line 239 of file helium_types.F.
| real(kind=dp) helium_types::helium_solvent_type::rho_maxr = 0.0_dp |
Definition at line 239 of file helium_types.F.
| real(kind=dp), dimension(:, :, :, :), pointer helium_types::helium_solvent_type::rho_inst => NULL() |
Definition at line 240 of file helium_types.F.
| real(kind=dp), dimension(:, :, :, :), pointer helium_types::helium_solvent_type::rho_rstr => NULL() |
Definition at line 241 of file helium_types.F.
| real(kind=dp), dimension(:, :, :, :), pointer helium_types::helium_solvent_type::rho_accu => NULL() |
Definition at line 242 of file helium_types.F.
| logical helium_types::helium_solvent_type::rho_present = .FALSE. |
Definition at line 243 of file helium_types.F.
| real(kind=dp), dimension(:, :, :), pointer helium_types::helium_solvent_type::rho_incr => NULL() |
increment for density bining
Definition at line 244 of file helium_types.F.
| type(density_properties_type), dimension(:), pointer helium_types::helium_solvent_type::rho_property => NULL() |
Definition at line 246 of file helium_types.F.
| real(kind=dp), dimension(:, :), pointer helium_types::helium_solvent_type::num_accepted => NULL() |
average number of accepted permutations of a given length on a given Levy level, plus one additional level which counts # of trials, REAL(BISCTLOG2+2, MAX_PERM_CYCLE) num_accepted(1,l) - # of trials for perm length l num_accepted(2,l) - # of selected perms of length l num_accepted(3,l) - # of perms of length l accepted at level 1 average over He environments/processors
Definition at line 248 of file helium_types.F.
| real(kind=dp), dimension(:), pointer helium_types::helium_solvent_type::plength_avrg => NULL() |
permutation length probability distribution DIM(atoms)
Definition at line 255 of file helium_types.F.
| real(kind=dp), dimension(:), pointer helium_types::helium_solvent_type::plength_inst => NULL() |
instantaneous permutation length probability DIM(atoms)
Definition at line 256 of file helium_types.F.
| integer, dimension(:), pointer helium_types::helium_solvent_type::atom_plength => NULL() |
length of the permutation cycle the atom belongs to DIM(atoms)
Definition at line 257 of file helium_types.F.
| type(rng_stream_type), pointer helium_types::helium_solvent_type::rng_stream_uniform => NULL() |
random number stream with uniform distribution
Definition at line 259 of file helium_types.F.
| type(rng_stream_type), pointer helium_types::helium_solvent_type::rng_stream_gaussian => NULL() |
random number stream with gaussian distribution
Definition at line 260 of file helium_types.F.
| logical helium_types::helium_solvent_type::solute_present = .FALSE. |
switch the interactions with the solute on or off
Definition at line 264 of file helium_types.F.
| integer helium_types::helium_solvent_type::solute_atoms = 0 |
number of solute atoms (pint_envndim/3)
Definition at line 265 of file helium_types.F.
| integer helium_types::helium_solvent_type::solute_beads = 0 |
number of solute beads (pint_envp)
Definition at line 266 of file helium_types.F.
| integer helium_types::helium_solvent_type::get_helium_forces = 0 |
parameter to determine whether the average or last MC force should be taken to MD
Definition at line 267 of file helium_types.F.
| character(len=2), dimension(:), pointer helium_types::helium_solvent_type::solute_element => NULL() |
element names of solute atoms (pint_envndim/3)
Definition at line 268 of file helium_types.F.
| type(cell_type), pointer helium_types::helium_solvent_type::solute_cell => NULL() |
dimensions of the solvated system cell (a,b,c) (should be removed at some point)
Definition at line 269 of file helium_types.F.
| real(kind=dp), dimension(:, :), pointer helium_types::helium_solvent_type::force_avrg => NULL() |
averaged forces exerted by He solvent on the solute DIM(p,ndim)
Definition at line 270 of file helium_types.F.
| real(kind=dp), dimension(:, :), pointer helium_types::helium_solvent_type::force_inst => NULL() |
instantaneous forces exerted by He on the solute (p,ndim)
Definition at line 271 of file helium_types.F.
| character(len=2), dimension(:), pointer helium_types::helium_solvent_type::ename => NULL() |
Definition at line 272 of file helium_types.F.
| integer helium_types::helium_solvent_type::enum = 0 |
Definition at line 273 of file helium_types.F.
| integer helium_types::helium_solvent_type::solute_interaction = 0 |
Definition at line 274 of file helium_types.F.
| logical helium_types::helium_solvent_type::interaction_pot_scan = .FALSE. |
whether to perform solute-helium interaction scan
Definition at line 276 of file helium_types.F.
| type(nnp_type), pointer helium_types::helium_solvent_type::nnp => NULL() |
neural network potential
Definition at line 278 of file helium_types.F.
| real(kind=dp), dimension(:), pointer helium_types::helium_solvent_type::nnp_sr_cut => NULL() |
hard core cutoff in addition to the nnp
Definition at line 279 of file helium_types.F.
| integer, dimension(:), pointer helium_types::helium_solvent_type::itmp_atoms_1d => NULL() |
DIM(atoms) - same as permutation.
Definition at line 283 of file helium_types.F.
| integer, dimension(:), pointer helium_types::helium_solvent_type::itmp_atoms_np_1d => NULL() |
DIM(atoms*num_env)
Definition at line 284 of file helium_types.F.
| real(kind=dp), dimension(:), pointer helium_types::helium_solvent_type::rtmp_3_np_1d => NULL() |
DIM(3*num_env)
Definition at line 285 of file helium_types.F.
| real(kind=dp), dimension(:), pointer helium_types::helium_solvent_type::rtmp_p_ndim_1d => NULL() |
DIM(p*ndim)
Definition at line 286 of file helium_types.F.
| real(kind=dp), dimension(:), pointer helium_types::helium_solvent_type::rtmp_p_ndim_np_1d => NULL() |
DIM(p*ndim*num_env)
Definition at line 287 of file helium_types.F.
| real(kind=dp), dimension(:), pointer helium_types::helium_solvent_type::rtmp_3_atoms_beads_1d => NULL() |
DIM(3*atoms*beads)
Definition at line 288 of file helium_types.F.
| real(kind=dp), dimension(:), pointer helium_types::helium_solvent_type::rtmp_3_atoms_beads_np_1d => NULL() |
Definition at line 289 of file helium_types.F.
| real(kind=dp), dimension(:, :), pointer helium_types::helium_solvent_type::rtmp_p_ndim_2d => NULL() |
DIM(p,ndim)
Definition at line 290 of file helium_types.F.
| logical, dimension(:, :, :), pointer helium_types::helium_solvent_type::ltmp_3_atoms_beads_3d => NULL() |
DIM(3,atoms,beads) - same as pos.
Definition at line 291 of file helium_types.F.
| logical, dimension(:), pointer helium_types::helium_solvent_type::ltmp_atoms_1d => NULL() |
DIM(atoms) - for unpacking the permutation.
Definition at line 292 of file helium_types.F.
1.9.8