cdftpy 0.1.10

Classical density functional theory code

CDFTPY: Python package for performing classical density functional theory calculations for molecular liquids

Marat Valiev and Gennady Chuev

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Quick Start:

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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.

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References:

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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