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1.9.1
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Dice Fortran Backend Documentation
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Contains derived types, and global variables to store input values of simulation parameters. More...
Data Types | |
| type | qho_type |
| Derived Type for Quantum Harmonic Oscillator, including VQMC defaults. More... | |
| type | h2plus_type |
| Derived Type for Hydrogen Ion, including VQMC defaults. More... | |
| type | h2_type |
| Derived Type for Hydrogen Molecule, including VQMC defaults. More... | |
| type | restart_type |
| Derived Type to store restart data. More... | |
Variables | |
| character(len=10) | p_system |
| System of interest: QHO, H2plus, H2. More... | |
| logical | run_equil =.FALSE. |
| Tag for equilibration runs. More... | |
| logical | run_restart =.FALSE. |
| Tag for restart runs. More... | |
| logical | write_restart = .TRUE. |
| Tag for writing restart files. More... | |
| integer(int32) | restart_num = 1 |
| Interval of MMC loops between writing restart file. More... | |
| logical | write_chains =.FALSE. |
| Tag to write final MMC chains. More... | |
| logical | write_log = .FALSE. |
| Tag to write logfile. More... | |
| character(len= *), parameter | outfile = 'results.nc' |
| Default NetCDF output file name. More... | |
| character(len= *), parameter | logfile = 'out.log' |
| Default log name (if write_log is True) More... | |
| type(qho_type) | qho |
| To store inputs for QHO system. More... | |
| type(h2plus_type) | h2plus |
| To store inputs for H2 ion system. More... | |
| type(h2_type) | h2 |
| To store inputs for H2 molecule system. More... | |
| integer(int32) | d_eqsteps_qho =100000_int32 |
| Default total steps for each QHO equilibration MMC chain. More... | |
| integer(int32) | d_eqsteps_h2plus =100000_int32 |
| Default total steps for each H2plus equilibration MMC chain. More... | |
| integer(int32) | d_eqsteps_h2 =100000_int32 |
| Default total steps for each H2 equilibration MMC chain. More... | |
| type(restart_type) | res |
| Instance of restart_type for reading restart files. More... | |
| character(len= *), parameter | resfile_nml = 'res_nml.txt' |
| Name of restart file storing RESTART namelist. More... | |
| character(len= *), parameter | resfile_etot = 'res_etot.nc' |
| Name of restart file storing total energies. More... | |
| character(len= *), parameter | resfile_epar = 'res_epar.nc' |
| Name of restart file storing parameter energies. More... | |
| integer(int64) | seed |
| Seed for the random number generator. More... | |
| integer(int32) | run_steps |
| Number of MMC steps after burning (for MPI worksharing) More... | |
| integer(int32) | tstep |
| Interval of steps for thinning in non-equil runs (for MPI worksharing) More... | |
| integer(int32) | alpha_start =1 |
| Start value for alpha grid, can be >1 for restarts. More... | |
| integer(int32) | bond_start =1 |
| Start value for bondlength grid, can be >1 for restarts. More... | |
| integer(int32) | grid_start =1 |
| Start value for grid search of parameter c, can be >1 for restarts. More... | |
| integer(int32) | auto_start =1 |
| Start value for automatic search of parameter c, can be >1 for restarts. More... | |
| integer(int32) | i_bond |
| Index of bondlength grid value, for restart writing. More... | |
| integer | logid |
| To store logfile unit. More... | |
| logical | i_log =.FALSE. |
| Indicates whether the processor needs to write the logfile. More... | |
| integer | max_chain_len =100000 |
| Maximum length of energy chains for writing to netCDF files. More... | |
| integer(int32) | mpierr |
| MPI error flag. More... | |
| integer(int32) | p |
| Number of processors. More... | |
| integer(int32) | my_rank |
| Rank of current processor. More... | |
| integer(int32) | my_steps |
| Number of steps per processor. More... | |
| integer(int32) | ip |
| Processor rank for MPI communications. More... | |
| integer(int64) | ip_seed |
| Processor seed for MPI communications. More... | |
| integer(int32) | tag_seed =10 |
| Unique tag for communicating rank seeds. More... | |
| integer(int32) | my_size |
| Length of chain on a processor, after burning & thinning. More... | |
| integer(int32) | tot_size |
| Total length of chains across processors, after burning and thinning. More... | |
| integer, dimension(mpi_status_size) | status |
| Status of MPI Recv commands. More... | |
| real(real64) | per_step |
| Reused multiplicative factor, representing division by total number of MMC steps (tot_size) More... | |
| real(real64) | per_proc |
| Reused multiplicative factor, representing division by number of processors (p) More... | |
| real(real64) | per_proc2 |
| Reused multiplicative factor, representing division by square of number of processors (p^2) More... | |
Contains derived types, and global variables to store input values of simulation parameters.
Contains definitions of derived types for the systems of interest (QHO, H2 ion, H2 molecule) and for the restart data. Also includes declarations for globally accessible variables that will store the data from the input file params.txt.
| character(len=10) shared_data::p_system |
System of interest: QHO, H2plus, H2.
Definition at line 127 of file shared_data.f90.
| logical shared_data::run_equil =.FALSE. |
Tag for equilibration runs.
Definition at line 128 of file shared_data.f90.
| logical shared_data::run_restart =.FALSE. |
Tag for restart runs.
Definition at line 129 of file shared_data.f90.
| logical shared_data::write_restart = .TRUE. |
Tag for writing restart files.
Definition at line 130 of file shared_data.f90.
| integer(int32) shared_data::restart_num = 1 |
Interval of MMC loops between writing restart file.
Definition at line 131 of file shared_data.f90.
| logical shared_data::write_chains =.FALSE. |
Tag to write final MMC chains.
Definition at line 132 of file shared_data.f90.
| logical shared_data::write_log = .FALSE. |
Tag to write logfile.
Definition at line 133 of file shared_data.f90.
| character(len=*), parameter shared_data::outfile = 'results.nc' |
Default NetCDF output file name.
Definition at line 134 of file shared_data.f90.
| character(len=*), parameter shared_data::logfile = 'out.log' |
Default log name (if write_log is True)
Definition at line 135 of file shared_data.f90.
| type(qho_type) shared_data::qho |
To store inputs for QHO system.
Definition at line 138 of file shared_data.f90.
| type(h2plus_type) shared_data::h2plus |
To store inputs for H2 ion system.
Definition at line 139 of file shared_data.f90.
| type(h2_type) shared_data::h2 |
To store inputs for H2 molecule system.
Definition at line 140 of file shared_data.f90.
| integer(int32) shared_data::d_eqsteps_qho =100000_int32 |
Default total steps for each QHO equilibration MMC chain.
Definition at line 141 of file shared_data.f90.
| integer(int32) shared_data::d_eqsteps_h2plus =100000_int32 |
Default total steps for each H2plus equilibration MMC chain.
Definition at line 142 of file shared_data.f90.
| integer(int32) shared_data::d_eqsteps_h2 =100000_int32 |
Default total steps for each H2 equilibration MMC chain.
Definition at line 143 of file shared_data.f90.
| type(restart_type) shared_data::res |
Instance of restart_type for reading restart files.
Definition at line 146 of file shared_data.f90.
| character(len=*), parameter shared_data::resfile_nml = 'res_nml.txt' |
Name of restart file storing RESTART namelist.
Definition at line 147 of file shared_data.f90.
| character(len=*), parameter shared_data::resfile_etot = 'res_etot.nc' |
Name of restart file storing total energies.
Definition at line 148 of file shared_data.f90.
| character(len=*), parameter shared_data::resfile_epar = 'res_epar.nc' |
Name of restart file storing parameter energies.
Definition at line 149 of file shared_data.f90.
| integer(int64) shared_data::seed |
Seed for the random number generator.
Definition at line 152 of file shared_data.f90.
| integer(int32) shared_data::run_steps |
Number of MMC steps after burning (for MPI worksharing)
Definition at line 153 of file shared_data.f90.
| integer(int32) shared_data::tstep |
Interval of steps for thinning in non-equil runs (for MPI worksharing)
Definition at line 154 of file shared_data.f90.
| integer(int32) shared_data::alpha_start =1 |
Start value for alpha grid, can be >1 for restarts.
Definition at line 155 of file shared_data.f90.
| integer(int32) shared_data::bond_start =1 |
Start value for bondlength grid, can be >1 for restarts.
Definition at line 156 of file shared_data.f90.
| integer(int32) shared_data::grid_start =1 |
Start value for grid search of parameter c, can be >1 for restarts.
Definition at line 157 of file shared_data.f90.
| integer(int32) shared_data::auto_start =1 |
Start value for automatic search of parameter c, can be >1 for restarts.
Definition at line 158 of file shared_data.f90.
| integer(int32) shared_data::i_bond |
Index of bondlength grid value, for restart writing.
Definition at line 159 of file shared_data.f90.
| integer shared_data::logid |
| logical shared_data::i_log =.FALSE. |
Indicates whether the processor needs to write the logfile.
Definition at line 161 of file shared_data.f90.
| integer shared_data::max_chain_len =100000 |
Maximum length of energy chains for writing to netCDF files.
Definition at line 162 of file shared_data.f90.
| integer(int32) shared_data::mpierr |
| integer(int32) shared_data::p |
| integer(int32) shared_data::my_rank |
Rank of current processor.
Definition at line 167 of file shared_data.f90.
| integer(int32) shared_data::my_steps |
Number of steps per processor.
Definition at line 168 of file shared_data.f90.
| integer(int32) shared_data::ip |
Processor rank for MPI communications.
Definition at line 169 of file shared_data.f90.
| integer(int64) shared_data::ip_seed |
Processor seed for MPI communications.
Definition at line 170 of file shared_data.f90.
| integer(int32) shared_data::tag_seed =10 |
Unique tag for communicating rank seeds.
Definition at line 171 of file shared_data.f90.
| integer(int32) shared_data::my_size |
Length of chain on a processor, after burning & thinning.
Definition at line 172 of file shared_data.f90.
| integer(int32) shared_data::tot_size |
Total length of chains across processors, after burning and thinning.
Definition at line 173 of file shared_data.f90.
| integer, dimension(mpi_status_size) shared_data::status |
Status of MPI Recv commands.
Definition at line 174 of file shared_data.f90.
| real(real64) shared_data::per_step |
Reused multiplicative factor, representing division by total number of MMC steps (tot_size)
Definition at line 175 of file shared_data.f90.
| real(real64) shared_data::per_proc |
Reused multiplicative factor, representing division by number of processors (p)
Definition at line 176 of file shared_data.f90.
| real(real64) shared_data::per_proc2 |
Reused multiplicative factor, representing division by square of number of processors (p^2)
Definition at line 177 of file shared_data.f90.
1.9.1