These programs have been developed in the research group of Prof. Panagiotopoulos for processing of histograms generated in GCMC simulations to obtain the equation of state, phase behavior and critical points. The programs are provided "as is" - their correctness and performance for any particular application cannot be guaranteed. They were developed in Digital Visual Fortran 6 for Win NT systems, but should run on other compilers / operating systems with appropriate modifications.
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| entropy.f90 | Combines matrix-based histograms for one-component systems using an approximate (fast) unpublished method. Example input file: input_hs.dat with histogram files: his01a.dat, his02a.dat, his03a.dat, his04a.dat. Sample interactive run showing how to use entropy for calculations at a single (T,µ), for a series of chemical potentials and to predict a phase diagram. Output files include pvt.dat and phase.dat. |
| HistSample.f90 | Code segments to produce the histogram files for entropy, entropy2 and entropy3 |
| entropy2.f90 & ising.dat |
Ferrenberg-Swendsen combination of matrix-based histograms and critical point determination using the Wilding approach. The approximate code (entropy.exe) needs to be executed before entropy2, in order to produce input file input_hs2.dat. Sample parameter file: entr2_par.dat. Sample interactive run producing the following comparison graph between Ising 3D critical distribution (line) and simulation data (points). |
| entropy3.f90 | Critical point optimization. Requires that entropy and entropy2 have been executed before entropy3. Sample parameter file: entr3_par.dat. Sample interactive run and comparison graph. |
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| fspatch | Ferrenberg-Swendsen combination of list-based histograms for multicomponent systems. |
| fspvt | PVT properties for multicomponent systems. |
| fstxy | Phase diagrams for multicomponent systems. |
Last modified: 11/12/99