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
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
General usage:
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
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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