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(git:6a2e663)
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(git:6a2e663)
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contains miscellaneous subroutines used in the Monte Carlo runs, mostly I/O stuff More...
Functions/Subroutines | |
| subroutine, public | mc_averages_create (averages) |
| initializes the structure that holds running averages of MC variables More... | |
| subroutine, public | mc_averages_release (averages) |
| deallocates the structure that holds running averages of MC variables More... | |
| subroutine, public | final_mc_write (mc_par, all_moves, iw, energy_check, initial_energy, final_energy, averages) |
| writes a bunch of simulation data to the specified unit More... | |
| subroutine, public | mc_make_dat_file_new (coordinates, atom_names, nunits_tot, box_length, filename, nchains, mc_input_file) |
| writes a new input file that CP2K can read in for when we want to change a force env (change molecule number)...this is much simpler than the version I had used to have, and also more flexible (in a way). It assumes that &CELL comes before &COORDS, and &COORDS comes before &TOPOLOGY, and &TOPOLOGY comes before &GLOBAL (which comes before MC). It also assumes that you use &MOL_SET in &TOPOLOGY. Still, many fewer assumptions than before. More... | |
contains miscellaneous subroutines used in the Monte Carlo runs, mostly I/O stuff
| subroutine, public mc_misc::mc_averages_create | ( | type(mc_averages_type), pointer | averages | ) |
| subroutine, public mc_misc::mc_averages_release | ( | type(mc_averages_type), pointer | averages | ) |
| subroutine, public mc_misc::final_mc_write | ( | type(mc_simpar_type), pointer | mc_par, |
| type(mc_moves_p_type), dimension(:), pointer | all_moves, | ||
| integer, intent(in) | iw, | ||
| real(kind=dp), intent(in) | energy_check, | ||
| real(kind=dp), intent(in) | initial_energy, | ||
| real(kind=dp), intent(in) | final_energy, | ||
| type(mc_averages_type), pointer | averages | ||
| ) |
writes a bunch of simulation data to the specified unit
| mc_par | the mc parameters for the simulation |
| all_moves | the structure that holds data on how many moves are accepted/rejected |
| iw | the unit to write to |
| energy_check | the sum of the energy changes of each move |
| initial_energy | the initial unbiased energy of the system |
| final_energy | the final unbiased energy of the system |
| averages | the structure that holds computed average properties for the simulation |
Only use in serial.
Definition at line 113 of file mc_misc.F.
| subroutine, public mc_misc::mc_make_dat_file_new | ( | real(kind=dp), dimension(:, :), intent(inout) | coordinates, |
| character(len=*), dimension(:), intent(in) | atom_names, | ||
| integer, intent(in) | nunits_tot, | ||
| real(kind=dp), dimension(1:3), intent(in) | box_length, | ||
| character(len=*), intent(in) | filename, | ||
| integer, dimension(:), intent(in) | nchains, | ||
| type(mc_input_file_type), pointer | mc_input_file | ||
| ) |
writes a new input file that CP2K can read in for when we want to change a force env (change molecule number)...this is much simpler than the version I had used to have, and also more flexible (in a way). It assumes that &CELL comes before &COORDS, and &COORDS comes before &TOPOLOGY, and &TOPOLOGY comes before &GLOBAL (which comes before MC). It also assumes that you use &MOL_SET in &TOPOLOGY. Still, many fewer assumptions than before.
box_length and coordinates should be passed in a.u.
| coordinates | the coordinates of the atoms in the force_env (a.u.) |
| atom_names | ... |
| nunits_tot | the total number of atoms |
| box_length | the length of all sides of the simulation box (angstrom) |
| filename | the name of the file to write to |
| nchains | ... |
| mc_input_file | ... |
Definition at line 459 of file mc_misc.F.
1.9.1