Used to run the bulk of the MC simulation, doing things like choosing move types and writing data to files

source: mc_ensembles.FLoading...

Computes the second virial coefficient of a molecule by using the integral form of the second virial coefficient found in McQuarrie "Statistical Thermodynamics", B2(T) = -2Pi Int 0toInf [ Exp[-beta*u(r)] -1] r^2 dr Eq. 15-25 I use trapazoidal integration with various step sizes (the integral is broken up into three parts, currently, but that's easily changed by the first variables found below). It generates nvirial configurations, doing the integration for each one, and then averages all the B2(T) to produce the final answer.

directs the program in running one or two box MC simulations

Computes the second virial coefficient of a molecule by using the integral form of the second virial coefficient found in McQuarrie "Statistical Thermodynamics", B2(T) = -2Pi Int 0toInf [ Exp[-beta*u(r)] -1] r^2 dr Eq. 15-25 I use trapazoidal integration with various step sizes (the integral is broken up into three parts, currently, but that's easily changed by the first variables found below). It generates nvirial configurations, doing the integration for each one, and then averages all the B2(T) to produce the final answer.

TYPE(mc_environment_p_type), |
POINTER |
:: | mc_env(:) | a pointer that contains all mc_env for all the simulation boxes | |

TYPE(rng_stream_type), |
POINTER |
:: | rng_stream | the stream we pull random numbers from |

directs the program in running one or two box MC simulations

TYPE(mc_environment_p_type), |
POINTER |
:: | mc_env(:) | a pointer that contains all mc_env for all the simulation boxes | |

TYPE(cp_para_env_type), |
POINTER |
:: | para_env | ... | |

TYPE(global_environment_type), |
POINTER |
:: | globenv | the global environment for the simulation | |

TYPE(section_type), |
POINTER |
:: | input_declaration | ... | |

INTEGER, |
INTENT(in) |
:: | nboxes | the number of simulation boxes | |

TYPE(rng_stream_type), |
POINTER |
:: | rng_stream | the stream we pull random numbers from |