cdftpy 0.1.14

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

cdft1d -m rism <input_file>

RSDFT calculation can be run as

cdft1d -m rsdft <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 attempt to generate on interactively

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General usage:

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cdft1d [OPTIONS] [INPUT_FILE]



Options:
  -m, --method [rism|rsdft]
  Defines calculation method, with rsdft as a default

  -s, --solvent <solvent_model>
  Defines solvent_model with default as s2. 
  Other avaialble models include hcl, n2, hcl_neutral.
  An additional model restricted to RISM is spce.

  -d, --dashboard [filename]      
    Generate dashboard for analysis. 
    The dashboard will be saved under the [filename] if provided, 
    otherwise it will be open in browser window

  -r --range [charge|sigma|eps] <values>
    Run calculation over the range of solute "charge","sigma",or "eps" 
    parameter values. Values could specified as array, e.g. [0,0.5,...] 
    or in triplets notation [start]:stop:nsteps

  --version                  display version
  --help                     Show this message and exit.
  --version                  display version

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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