Classical density functional theory code
Project description
CDFTPY: Python package for performing classical density functional theory calculations for molecular liquids
Marat Valiev and Gennady Chuev
Quick Start:
Standard RISM calculation can be run as
rism1d <input_file>
RSDFT calculation can be run as
rsdft1d <input_file>
where <input_file> is the optional input file. An example of the latter for simulation of ion solvation in two-site water model is given below
<solute>
# site sigma eps(kj/mol) charge(e) x y z
Cl 4.83 0.05349244 -1.0 0.0 0.0 0.0
<simulation>
solvent s2
tol 1.0E-7
max_iter 200
rmax 100
#optional analysis
<analysis>
rdf_peaks
<output>
rdf
In the absence of the input file, the calculation will be run interactively.
Both rism1d and rsdt1d also support the following options
--version display version
--serve open browser for calculation analysis
-o, --output <file> save output into file, format is inferred from extension.
Note that only html files are currently supported
For example, the following command
rsdft1d -o results.html <input file>
will run rsdft caclulation as usual but also save output into results.html file, which can be open in the browser.
References:
G.N. Chuev, M. V. Fedotova and M. Valiev, Renormalized site density functional theory, J. Stat. Mech. (2021) 033205, https://doi.org/10.1088/1742-5468/abdeb3
G.N. Chuev, M. V. Fedotova and M. Valiev, Chemical bond effects in classical site density functional theory of inhomogeneous molecular liquids. J. Chem Phys. 2020 Jan 31;152(4):041101, https://doi.org/10.1063/1.5139619
M. Valiev and G.N. Chuev, Site density models of inhomogeneous classical molecular liquids, J. Stat. Mech. (2018) 093201, https://doi.org/10.1088/1742-5468/aad6bf
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