shared_data.f90 File Reference

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Data Types
type	shared_data::qho_type
	Derived Type for Quantum Harmonic Oscillator, including VQMC defaults. More...
type	shared_data::h2plus_type
	Derived Type for Hydrogen Ion, including VQMC defaults. More...
type	shared_data::h2_type
	Derived Type for Hydrogen Molecule, including VQMC defaults. More...
type	shared_data::restart_type
	Derived Type to store restart data. More...

Modules
module	constants
	Contains mathematical constants needed throughout the code, all of which are globally accessible.
module	shared_data
	Contains derived types, and global variables to store input values of simulation parameters.

Variables
real(real64), parameter	constants::pi = 3.1415926535897_real64
	Pi. More...
real(real64), parameter	constants::pi_dash = 0.5641895835_real64
	1 / sqrt(pi) - multiplication factor used by H1s_wfn More...
real(real64), parameter	constants::pi_dash_2 = 0.0997355701_real64
	1 / (4*sqrt(2*pi)) - multiplication factor used by H2s_wfn More...
real(real64), parameter	constants::hbar = 1.054571817e-34_real64
	Reduced Planck constant (J s) More...
real(real64), parameter	constants::m_elec = 9.1093837015e-31_real64
	Electron rest mass (kg) More...
real(real64), parameter	constants::e_chg = 1.602176634e-19_real64
	Electron charge (C) More...
real(real64), parameter	constants::a_0 = 5.29177210903e-11_real64
	Bohr radius (m) More...
real(real64), parameter	constants::eps_0 = 8.8541878128e-12_real64
	Vacuum permittivity (F m^-1) More...
real(real64), parameter	constants::r2o2 = 0.7071067812_real64
	sqrt(2)/2 More...
character(len=10)	shared_data::p_system
	System of interest: QHO, H2plus, H2. More...
logical	shared_data::run_equil =.FALSE.
	Tag for equilibration runs. More...
logical	shared_data::run_restart =.FALSE.
	Tag for restart runs. More...
logical	shared_data::write_restart = .TRUE.
	Tag for writing restart files. More...
integer(int32)	shared_data::restart_num = 1
	Interval of MMC loops between writing restart file. More...
logical	shared_data::write_chains =.FALSE.
	Tag to write final MMC chains. More...
logical	shared_data::write_log = .FALSE.
	Tag to write logfile. More...
character(len= *), parameter	shared_data::outfile = 'results.nc'
	Default NetCDF output file name. More...
character(len= *), parameter	shared_data::logfile = 'out.log'
	Default log name (if write_log is True) More...
type(qho_type)	shared_data::qho
	To store inputs for QHO system. More...
type(h2plus_type)	shared_data::h2plus
	To store inputs for H2 ion system. More...
type(h2_type)	shared_data::h2
	To store inputs for H2 molecule system. More...
integer(int32)	shared_data::d_eqsteps_qho =100000_int32
	Default total steps for each QHO equilibration MMC chain. More...
integer(int32)	shared_data::d_eqsteps_h2plus =100000_int32
	Default total steps for each H2plus equilibration MMC chain. More...
integer(int32)	shared_data::d_eqsteps_h2 =100000_int32
	Default total steps for each H2 equilibration MMC chain. More...
type(restart_type)	shared_data::res
	Instance of restart_type for reading restart files. More...
character(len= *), parameter	shared_data::resfile_nml = 'res_nml.txt'
	Name of restart file storing RESTART namelist. More...
character(len= *), parameter	shared_data::resfile_etot = 'res_etot.nc'
	Name of restart file storing total energies. More...
character(len= *), parameter	shared_data::resfile_epar = 'res_epar.nc'
	Name of restart file storing parameter energies. More...
integer(int64)	shared_data::seed
	Seed for the random number generator. More...
integer(int32)	shared_data::run_steps
	Number of MMC steps after burning (for MPI worksharing) More...
integer(int32)	shared_data::tstep
	Interval of steps for thinning in non-equil runs (for MPI worksharing) More...
integer(int32)	shared_data::alpha_start =1
	Start value for alpha grid, can be >1 for restarts. More...
integer(int32)	shared_data::bond_start =1
	Start value for bondlength grid, can be >1 for restarts. More...
integer(int32)	shared_data::grid_start =1
	Start value for grid search of parameter c, can be >1 for restarts. More...
integer(int32)	shared_data::auto_start =1
	Start value for automatic search of parameter c, can be >1 for restarts. More...
integer(int32)	shared_data::i_bond
	Index of bondlength grid value, for restart writing. More...
integer	shared_data::logid
	To store logfile unit. More...
logical	shared_data::i_log =.FALSE.
	Indicates whether the processor needs to write the logfile. More...
integer	shared_data::max_chain_len =100000
	Maximum length of energy chains for writing to netCDF files. More...
integer(int32)	shared_data::mpierr
	MPI error flag. More...
integer(int32)	shared_data::p
	Number of processors. More...
integer(int32)	shared_data::my_rank
	Rank of current processor. More...
integer(int32)	shared_data::my_steps
	Number of steps per processor. More...
integer(int32)	shared_data::ip
	Processor rank for MPI communications. More...
integer(int64)	shared_data::ip_seed
	Processor seed for MPI communications. More...
integer(int32)	shared_data::tag_seed =10
	Unique tag for communicating rank seeds. More...
integer(int32)	shared_data::my_size
	Length of chain on a processor, after burning & thinning. More...
integer(int32)	shared_data::tot_size
	Total length of chains across processors, after burning and thinning. More...
integer, dimension(mpi_status_size)	shared_data::status
	Status of MPI Recv commands. More...
real(real64)	shared_data::per_step
	Reused multiplicative factor, representing division by total number of MMC steps (tot_size) More...
real(real64)	shared_data::per_proc
	Reused multiplicative factor, representing division by number of processors (p) More...
real(real64)	shared_data::per_proc2
	Reused multiplicative factor, representing division by square of number of processors (p^2) More...