data of solvent helium More...
Collaboration diagram for helium_types::helium_solvent_type:
Private Attributes | |
| INTEGER | id_nr |
| INTEGER | ref_count |
| TYPE(section_vals_type), pointer | input |
| TYPE(cp_logger_type), pointer | logger |
| LOGICAL | periodic |
| INTEGER | cell_shape |
| INTEGER | num_env |
| INTEGER | num_env_restart |
| INTEGER | m_value |
| REAL(kind=dp) | cell_size |
| REAL(kind=dp) | cell_size_inv |
| REAL(kind=dp) | m_ratio |
| REAL(kind=dp), dimension(3, 3) | cell_m_inv |
| REAL(kind=dp) | tau |
| REAL(kind=dp) | density |
| REAL(kind=dp) | e_corr |
| REAL(kind=dp) | hb2m |
| REAL(kind=dp) | pweight |
| INTEGER | atoms |
| INTEGER | beads |
| INTEGER | pdx |
| INTEGER | maxcycle |
| INTEGER | relrot |
| INTEGER | iter_norot |
| INTEGER | iter_rot |
| INTEGER | bisection |
| INTEGER | bisctlog2 |
| INTEGER | bead_ratio |
| INTEGER | num_steps |
| INTEGER | first_step |
| INTEGER | last_step |
| INTEGER | current_step |
| INTEGER(kind=int_8) | accepts |
| INTEGER, dimension(:), pointer | ptable |
| INTEGER, dimension(:), pointer | permutation |
| INTEGER, dimension(:), pointer | iperm |
| REAL(kind=dp), dimension(:,:,:), pointer | pos |
| REAL(kind=dp), dimension(:,:,:), pointer | work |
| REAL(kind=dp), dimension(:,:), pointer | tmatrix |
| REAL(kind=dp), dimension(:,:), pointer | pmatrix |
| REAL(kind=dp), dimension(:,:), pointer | ipmatrix |
| INTEGER, dimension(:,:), pointer | nmatrix |
| TYPE(spline_data_p_type), dimension(:,:), pointer | uij |
| TYPE(spline_data_p_type), dimension(:,:), pointer | eij |
| REAL(kind=dp), dimension(e_num_ids) | energy_inst |
| REAL(kind=dp), dimension(e_num_ids) | energy_avrg |
| REAL(kind=dp), dimension(3) | wnumber_inst |
| REAL(kind=dp), dimension(3) | wnumber_avrg |
| REAL(kind=dp), dimension(3) | origin |
| REAL(kind=dp) | sdensity_inst |
| REAL(kind=dp) | sdensity_avrg |
| REAL(kind=dp), dimension(:,:), pointer | num_accepted |
| REAL(kind=dp), dimension(:), pointer | plength_avrg |
| REAL(kind=dp), dimension(:), pointer | plength_inst |
| INTEGER, dimension(:), pointer | atom_plength |
| INTEGER | rdf_nbin |
| REAL(kind=dp) | rdf_delr |
| REAL(kind=dp) | rdf_maxr |
| REAL(kind=dp), dimension(:), pointer | rdf_inst |
| REAL(kind=dp), dimension(:), pointer | rdf_avrg |
| INTEGER | rho_nbin |
| INTEGER | rho_minb |
| INTEGER | rho_iweight |
| INTEGER | rho_num |
| REAL(kind=dp) | rho_delr |
| REAL(kind=dp) | rho_maxr |
| REAL(kind=dp), dimension(:,:,:,:), pointer | rho_inst |
| REAL(kind=dp), dimension(:,:,:,:), pointer | rho_avrg |
| REAL(kind=dp), dimension(:,:,:,:), pointer | rho_rstr |
| LOGICAL | rho_restart |
| LOGICAL | rho_present |
| TYPE(rng_stream_type), pointer | rng_stream_gaussian |
| TYPE(rng_stream_type), pointer | rng_stream_uniform |
| LOGICAL | solute_present |
| INTEGER | solute_atoms |
| INTEGER | solute_beads |
| CHARACTER(LEN=2), dimension(:), pointer | solute_element |
| INTEGER, dimension(:), pointer | solute_number |
| INTEGER, dimension(:,:), pointer | solute_index |
| TYPE(cell_type), pointer | solute_cell |
| REAL(KIND=dp), dimension(:,:), pointer | force_avrg |
| REAL(KIND=dp), dimension(:,:), pointer | force_inst |
| INTEGER, dimension(:), pointer | itmp_atoms_1d |
| INTEGER, dimension(:), pointer | itmp_atoms_np_1d |
| REAL(KIND=dp), dimension(:), pointer | rtmp_3_np_1d |
| REAL(KIND=dp), dimension(:), pointer | rtmp_p_ndim_1d |
| REAL(KIND=dp), dimension(:), pointer | rtmp_p_ndim_np_1d |
| REAL(KIND=dp), dimension(:), pointer | rtmp_3_atoms_beads_1d |
| REAL(KIND=dp), dimension(:), pointer | rtmp_3_atoms_beads_np_1d |
| REAL(KIND=dp), dimension(:,:), pointer | rtmp_p_ndim_2d |
| LOGICAL, dimension(:,:,:), pointer | ltmp_3_atoms_beads_3d |
| LOGICAL, dimension(:), pointer | ltmp_atoms_1d |
Detailed Description
data of solvent helium
- Note:
- ref_count - reference count of this data structure id_nr - identification number of this data structure input - input data structure (the whole tree) num_env - number of independent He environments num_env_restart - number of He environments present in the restart file periodic - true if bulk liquid helium in periodic box cell_shape - unit cell shape for PBC calculations cell_size - size of the periodic box for helium only cell_size_inv - 1 / cell_size (inverse) cell_m_inv - invrse of the unit cell vectors' matrix tau - 1/(k_B T p) with T being the He temperature, p - number of beads density - helium density for free bulk in box e_corr - potential correction energy due to finite box hb2m - hbar squared over m for helium atoms - number of helium atoms beads - number of helium beads per atom (needs to be an integer multiple of the solvated molecule bead number) pdx - pair density expansion max exponent maxcycle - maximum cyclic permutation change to attempt m_value - cycle length sampled with different probability than other lengths m_ratio - probability ratio betw m_value and other possible values of m bisection - power of 2 number for bisection algorithm bisctlog2 - log2(bisection) relrot - relative rotation in imaginary time with respect to the normal system/starting configuration iter_norot - number of iterations to try for a given imaginary time slice rotation iter_rot - number of rotations to try total number of iterations is iter_norot*iter_rot iter - number of iterations tried so far first_step - first step, restarted from MOTIONPINTITERATION (def val =0) current_step - first_step + number of steps performed so far accepts - number of accepted new configurations num_accepted - 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 wnumber_inst - winding number (instantaneous) REAL(3) wnumber_avrg - winding number (averaged) REAL(3) sdensity_inst - superfluid density (instantaneous) REAL sdensity_avrg - superfluid density (averaged) REAL pos - position of the helium atoms REAL(3,ATOMS,BEADS) work - same dimensions as pos tmatrix - ? permutation probability related pmatrix - ? permutation probability related [use might change/new ones added/etc] pweight - ? permutation probability related ptable - proposed cyclic permutation (dimension max_cycle) permutation - current permutation state INTEGER(ATOMS) iperm - inverse of the current permutation state INTEGER(ATOMS) plength_avrg - permutation length probability distribution REAL(ATOMS) plength_inst - instantaneous permutation length probability REAL(ATOMS) atom_plength - length of the permutation cycle the atom belongs to INTEGER(ATOMS) uij - pair density matrix coefficients (action) eij - pair density matrix coefficients (energy) bead_ratio - ratio of helium beads to system beads rng_stream_uniform - random numbers from uniform distribution rng_stream_gaussian - random numbers from gaussian distribution rdf_delr - delta r for RDF rdf_maxr - maximum r for RDF solute_present- switch the interactions with the solute on or off solute_atoms - number of solute atoms (=pint_envndim/3) solute_beads - number of solute beads (=pint_envp) solute_element- element names of solute atoms (NDIM/3) solute_number - number of solute atoms of different atomic kinds solute_index - indices of solute atoms sorted by atomic kinds solute_cell - dimensions of the solvated system cell (a,b,c) (not needed now and should be removed at some point) force_avrg - averaged forces exerted by He solvent on the solute (P,NDIM) force_inst - instantaneous forces exerted by He on the solute (P, NDIM) General purpose temporary arrays (performance measure: no allocation in frequently called subroutines) rtmp_3_np_1d - real, 1D temp array (3 * NUM_ENV) rtmp_p_ndim_1d - real, 1D temp array (P * NDIM) rtmp_p_ndim_np_1d - real, 1D temp array (P * NDIM * NUM_ENV) rtmp_p_ndim_2d - real, 2D temp array (P, NDIM) rtmp_3_atoms_beads_1d - real, 1D temp array (3 * ATOMS * BEADS) ltmp_3_atoms_beads_3d - logical, 3D temp array (3,ATOMS,BEADS) - same as pos itmp_atoms_1d - integer, 1D temp array (ATOMS) - same as permutation itmp_atoms_np_1d - integer, 1D temp array (ATOMS*NUM_ENV) ltmp_atoms_1d - logical, 1D temp array (ATOMS) - for unpacking permutation
Definition at line 132 of file helium_types.f90.
Member Data Documentation
INTEGER(kind=int_8) helium_types::helium_solvent_type::accepts [private] |
Definition at line 144 of file helium_types.f90.
INTEGER,dimension(:),pointer helium_types::helium_solvent_type::atom_plength [private] |
Definition at line 161 of file helium_types.f90.
Definition at line 141 of file helium_types.f90.
Definition at line 143 of file helium_types.f90.
Definition at line 141 of file helium_types.f90.
Definition at line 142 of file helium_types.f90.
Definition at line 142 of file helium_types.f90.
REAL(kind=dp),dimension(3,3) helium_types::helium_solvent_type::cell_m_inv [private] |
Definition at line 139 of file helium_types.f90.
Definition at line 137 of file helium_types.f90.
REAL(kind=dp) helium_types::helium_solvent_type::cell_size [private] |
Definition at line 138 of file helium_types.f90.
REAL(kind=dp) helium_types::helium_solvent_type::cell_size_inv [private] |
Definition at line 138 of file helium_types.f90.
Definition at line 143 of file helium_types.f90.
REAL(kind=dp) helium_types::helium_solvent_type::density [private] |
Definition at line 140 of file helium_types.f90.
REAL(kind=dp) helium_types::helium_solvent_type::e_corr [private] |
Definition at line 140 of file helium_types.f90.
TYPE (spline_data_p_type),dimension(:,:),pointer helium_types::helium_solvent_type::eij [private] |
Definition at line 155 of file helium_types.f90.
REAL(kind=dp),dimension(e_num_ids) helium_types::helium_solvent_type::energy_avrg [private] |
Definition at line 156 of file helium_types.f90.
REAL(kind=dp),dimension(e_num_ids) helium_types::helium_solvent_type::energy_inst [private] |
Definition at line 156 of file helium_types.f90.
Definition at line 143 of file helium_types.f90.
REAL(KIND=dp),dimension(:,:),pointer helium_types::helium_solvent_type::force_avrg [private] |
Definition at line 177 of file helium_types.f90.
REAL(KIND=dp),dimension(:,:),pointer helium_types::helium_solvent_type::force_inst [private] |
Definition at line 177 of file helium_types.f90.
REAL(kind=dp) helium_types::helium_solvent_type::hb2m [private] |
Definition at line 140 of file helium_types.f90.
Definition at line 133 of file helium_types.f90.
TYPE(section_vals_type),pointer helium_types::helium_solvent_type::input [private] |
Definition at line 134 of file helium_types.f90.
INTEGER,dimension(:),pointer helium_types::helium_solvent_type::iperm [private] |
Definition at line 147 of file helium_types.f90.
REAL(kind=dp),dimension(:,:),pointer helium_types::helium_solvent_type::ipmatrix [private] |
Definition at line 152 of file helium_types.f90.
Definition at line 141 of file helium_types.f90.
Definition at line 141 of file helium_types.f90.
INTEGER,dimension(:),pointer helium_types::helium_solvent_type::itmp_atoms_1d [private] |
Definition at line 178 of file helium_types.f90.
INTEGER,dimension(:),pointer helium_types::helium_solvent_type::itmp_atoms_np_1d [private] |
Definition at line 178 of file helium_types.f90.
Definition at line 143 of file helium_types.f90.
TYPE(cp_logger_type),pointer helium_types::helium_solvent_type::logger [private] |
Definition at line 135 of file helium_types.f90.
LOGICAL,dimension(:,:,:),pointer helium_types::helium_solvent_type::ltmp_3_atoms_beads_3d [private] |
Definition at line 182 of file helium_types.f90.
LOGICAL,dimension(:),pointer helium_types::helium_solvent_type::ltmp_atoms_1d [private] |
Definition at line 183 of file helium_types.f90.
REAL(kind=dp) helium_types::helium_solvent_type::m_ratio [private] |
Definition at line 138 of file helium_types.f90.
Definition at line 137 of file helium_types.f90.
Definition at line 141 of file helium_types.f90.
INTEGER,dimension(:,:),pointer helium_types::helium_solvent_type::nmatrix [private] |
Definition at line 153 of file helium_types.f90.
REAL(kind=dp),dimension(:,:),pointer helium_types::helium_solvent_type::num_accepted [private] |
Definition at line 159 of file helium_types.f90.
Definition at line 137 of file helium_types.f90.
Definition at line 137 of file helium_types.f90.
Definition at line 143 of file helium_types.f90.
REAL(kind=dp),dimension(3) helium_types::helium_solvent_type::origin [private] |
Definition at line 157 of file helium_types.f90.
Definition at line 141 of file helium_types.f90.
LOGICAL helium_types::helium_solvent_type::periodic [private] |
Definition at line 136 of file helium_types.f90.
INTEGER,dimension(:),pointer helium_types::helium_solvent_type::permutation [private] |
Definition at line 146 of file helium_types.f90.
REAL(kind=dp),dimension(:),pointer helium_types::helium_solvent_type::plength_avrg [private] |
Definition at line 160 of file helium_types.f90.
REAL(kind=dp),dimension(:),pointer helium_types::helium_solvent_type::plength_inst [private] |
Definition at line 160 of file helium_types.f90.
REAL(kind=dp),dimension(:,:),pointer helium_types::helium_solvent_type::pmatrix [private] |
Definition at line 151 of file helium_types.f90.
REAL(kind=dp),dimension(:,:,:),pointer helium_types::helium_solvent_type::pos [private] |
Definition at line 148 of file helium_types.f90.
INTEGER,dimension(:),pointer helium_types::helium_solvent_type::ptable [private] |
Definition at line 145 of file helium_types.f90.
REAL(kind=dp) helium_types::helium_solvent_type::pweight [private] |
Definition at line 140 of file helium_types.f90.
REAL(kind=dp),dimension(:),pointer helium_types::helium_solvent_type::rdf_avrg [private] |
Definition at line 164 of file helium_types.f90.
REAL(kind=dp) helium_types::helium_solvent_type::rdf_delr [private] |
Definition at line 163 of file helium_types.f90.
REAL(kind=dp),dimension(:),pointer helium_types::helium_solvent_type::rdf_inst [private] |
Definition at line 164 of file helium_types.f90.
REAL(kind=dp) helium_types::helium_solvent_type::rdf_maxr [private] |
Definition at line 163 of file helium_types.f90.
Definition at line 162 of file helium_types.f90.
Definition at line 133 of file helium_types.f90.
Definition at line 141 of file helium_types.f90.
REAL(kind=dp),dimension(:,:,:,:),pointer helium_types::helium_solvent_type::rho_avrg [private] |
Definition at line 167 of file helium_types.f90.
REAL(kind=dp) helium_types::helium_solvent_type::rho_delr [private] |
Definition at line 166 of file helium_types.f90.
REAL(kind=dp),dimension(:,:,:,:),pointer helium_types::helium_solvent_type::rho_inst [private] |
Definition at line 167 of file helium_types.f90.
Definition at line 165 of file helium_types.f90.
REAL(kind=dp) helium_types::helium_solvent_type::rho_maxr [private] |
Definition at line 166 of file helium_types.f90.
Definition at line 165 of file helium_types.f90.
Definition at line 165 of file helium_types.f90.
Definition at line 165 of file helium_types.f90.
LOGICAL helium_types::helium_solvent_type::rho_present [private] |
Definition at line 168 of file helium_types.f90.
LOGICAL helium_types::helium_solvent_type::rho_restart [private] |
Definition at line 168 of file helium_types.f90.
REAL(kind=dp),dimension(:,:,:,:),pointer helium_types::helium_solvent_type::rho_rstr [private] |
Definition at line 167 of file helium_types.f90.
TYPE(rng_stream_type),pointer helium_types::helium_solvent_type::rng_stream_gaussian [private] |
Definition at line 169 of file helium_types.f90.
TYPE(rng_stream_type),pointer helium_types::helium_solvent_type::rng_stream_uniform [private] |
Definition at line 169 of file helium_types.f90.
REAL(KIND=dp),dimension(:),pointer helium_types::helium_solvent_type::rtmp_3_atoms_beads_1d [private] |
Definition at line 180 of file helium_types.f90.
REAL(KIND=dp),dimension(:),pointer helium_types::helium_solvent_type::rtmp_3_atoms_beads_np_1d [private] |
Definition at line 180 of file helium_types.f90.
REAL(KIND=dp),dimension(:),pointer helium_types::helium_solvent_type::rtmp_3_np_1d [private] |
Definition at line 179 of file helium_types.f90.
REAL(KIND=dp),dimension(:),pointer helium_types::helium_solvent_type::rtmp_p_ndim_1d [private] |
Definition at line 179 of file helium_types.f90.
REAL(KIND=dp),dimension(:,:),pointer helium_types::helium_solvent_type::rtmp_p_ndim_2d [private] |
Definition at line 181 of file helium_types.f90.
REAL(KIND=dp),dimension(:),pointer helium_types::helium_solvent_type::rtmp_p_ndim_np_1d [private] |
Definition at line 179 of file helium_types.f90.
REAL(kind=dp) helium_types::helium_solvent_type::sdensity_avrg [private] |
Definition at line 158 of file helium_types.f90.
REAL(kind=dp) helium_types::helium_solvent_type::sdensity_inst [private] |
Definition at line 158 of file helium_types.f90.
Definition at line 172 of file helium_types.f90.
Definition at line 172 of file helium_types.f90.
TYPE(cell_type),pointer helium_types::helium_solvent_type::solute_cell [private] |
Definition at line 176 of file helium_types.f90.
CHARACTER(LEN=2),dimension(:),pointer helium_types::helium_solvent_type::solute_element [private] |
Definition at line 173 of file helium_types.f90.
INTEGER,dimension(:,:),pointer helium_types::helium_solvent_type::solute_index [private] |
Definition at line 175 of file helium_types.f90.
INTEGER,dimension(:),pointer helium_types::helium_solvent_type::solute_number [private] |
Definition at line 174 of file helium_types.f90.
LOGICAL helium_types::helium_solvent_type::solute_present [private] |
Definition at line 171 of file helium_types.f90.
REAL(kind=dp) helium_types::helium_solvent_type::tau [private] |
Definition at line 140 of file helium_types.f90.
REAL(kind=dp),dimension(:,:),pointer helium_types::helium_solvent_type::tmatrix [private] |
Definition at line 150 of file helium_types.f90.
TYPE (spline_data_p_type),dimension(:,:),pointer helium_types::helium_solvent_type::uij [private] |
Definition at line 154 of file helium_types.f90.
REAL(kind=dp),dimension(3) helium_types::helium_solvent_type::wnumber_avrg [private] |
Definition at line 157 of file helium_types.f90.
REAL(kind=dp),dimension(3) helium_types::helium_solvent_type::wnumber_inst [private] |
Definition at line 157 of file helium_types.f90.
REAL(kind=dp),dimension(:,:,:),pointer helium_types::helium_solvent_type::work [private] |
Definition at line 149 of file helium_types.f90.
The documentation for this struct was generated from the following file:
