keyword stringclasses 7
values | repo_name stringlengths 8 98 | file_path stringlengths 4 244 | file_extension stringclasses 29
values | file_size int64 0 84.1M | line_count int64 0 1.6M | content stringlengths 1 84.1M ⌀ | language stringclasses 14
values |
|---|---|---|---|---|---|---|---|
3D | feos-org/feos | crates/feos-core/src/phase_equilibria/mod.rs | .rs | 7,362 | 243 | use crate::equation_of_state::Residual;
use crate::errors::{FeosError, FeosResult};
use crate::state::{DensityInitialization, State};
use crate::{Contributions, ReferenceSystem};
use nalgebra::allocator::Allocator;
use nalgebra::{DVector, DefaultAllocator, Dim, Dyn, OVector};
use num_dual::{DualNum, DualStruct};
use qu... | Rust |
3D | feos-org/feos | crates/feos-core/src/phase_equilibria/bubble_dew.rs | .rs | 30,455 | 933 | use crate::errors::{FeosError, FeosResult};
use crate::phase_equilibria::PhaseEquilibrium;
use crate::state::{
Contributions,
DensityInitialization::{InitialDensity, Liquid, Vapor},
};
use crate::{ReferenceSystem, Residual, SolverOptions, State, Verbosity};
use nalgebra::allocator::Allocator;
use nalgebra::{DMa... | Rust |
3D | feos-org/feos | crates/feos-core/src/phase_equilibria/tp_flash.rs | .rs | 13,855 | 415 | use super::PhaseEquilibrium;
use crate::equation_of_state::Residual;
use crate::errors::{FeosError, FeosResult};
use crate::state::{Contributions, State};
use crate::{SolverOptions, Verbosity};
use nalgebra::{DVector, Matrix3, Matrix4xX};
use num_dual::{Dual, DualNum, first_derivative};
use quantity::{Dimensionless, Mo... | Rust |
3D | feos-org/feos | crates/feos-core/src/phase_equilibria/phase_diagram_binary.rs | .rs | 22,761 | 623 | use super::bubble_dew::TemperatureOrPressure;
use super::{PhaseDiagram, PhaseEquilibrium};
use crate::errors::{FeosError, FeosResult};
use crate::state::{Contributions, DensityInitialization::Vapor, State, StateBuilder};
use crate::{ReferenceSystem, Residual, SolverOptions, Subset};
use nalgebra::{DVector, dvector, sta... | Rust |
3D | feos-org/feos | crates/feos-core/src/phase_equilibria/vle_pure.rs | .rs | 18,900 | 501 | use super::{PhaseEquilibrium, TRIVIAL_REL_DEVIATION};
use crate::density_iteration::{_density_iteration, _pressure_spinodal};
use crate::equation_of_state::{Residual, Subset};
use crate::errors::{FeosError, FeosResult};
use crate::state::{Contributions, DensityInitialization, State};
use crate::{ReferenceSystem, Solver... | Rust |
3D | feos-org/feos | crates/feos-core/src/phase_equilibria/phase_diagram_pure.rs | .rs | 4,091 | 134 | use super::PhaseEquilibrium;
#[cfg(feature = "rayon")]
use crate::ReferenceSystem;
use crate::SolverOptions;
use crate::equation_of_state::Residual;
use crate::errors::FeosResult;
use crate::state::{State, StateVec};
#[cfg(feature = "rayon")]
use ndarray::{Array1, ArrayView1, Axis};
use quantity::Temperature;
#[cfg(fea... | Rust |
3D | feos-org/feos | crates/feos-core/src/phase_equilibria/stability_analysis.rs | .rs | 8,907 | 231 | use super::PhaseEquilibrium;
use crate::equation_of_state::Residual;
use crate::errors::{FeosError, FeosResult};
use crate::state::{Contributions, DensityInitialization, State};
use crate::{ReferenceSystem, SolverOptions, Verbosity};
use nalgebra::{DMatrix, DVector};
use num_dual::linalg::LU;
use num_dual::linalg::smal... | Rust |
3D | feos-org/feos | crates/feos-core/tests/parameters.rs | .rs | 6,481 | 235 | use feos_core::FeosError;
use feos_core::parameter::*;
use serde::{Deserialize, Serialize};
#[derive(Debug, Clone, Serialize, Deserialize, Default)]
struct MyPureModel {
a: f64,
}
#[derive(Debug, Clone, Copy, Serialize, Deserialize, Default, PartialEq)]
struct MyBinaryModel {
b: f64,
}
type MyParameters = Pa... | Rust |
3D | feos-org/feos | crates/feos-dft/CHANGELOG.md | .md | 10,473 | 158 | # Changelog
All notable changes to this project will be documented in this file.
The format is based on [Keep a Changelog](https://keepachangelog.com/en/1.0.0/),
and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0.html).
> [!IMPORTANT]
> This file contains changes up to `feos-dft` v0.8.0.... | Markdown |
3D | feos-org/feos | crates/feos-dft/src/lib.rs | .rs | 753 | 25 | #![warn(clippy::all)]
#![warn(clippy::allow_attributes)]
pub mod adsorption;
mod convolver;
mod functional;
mod functional_contribution;
mod geometry;
mod ideal_chain_contribution;
pub mod interface;
mod pdgt;
mod profile;
pub mod solvation;
mod solver;
mod weight_functions;
pub use convolver::{Convolver, ConvolverFF... | Rust |
3D | feos-org/feos | crates/feos-dft/src/functional_contribution.rs | .rs | 4,484 | 113 | use crate::weight_functions::WeightFunctionInfo;
use feos_core::{FeosResult, StateHD};
use ndarray::RemoveAxis;
use ndarray::prelude::*;
use num_dual::*;
use num_traits::Zero;
/// Individual functional contribution that can be evaluated using generalized (hyper) dual numbers.
pub trait FunctionalContribution: Sync + S... | Rust |
3D | feos-org/feos | crates/feos-dft/src/functional.rs | .rs | 9,679 | 265 | use crate::convolver::Convolver;
use crate::functional_contribution::*;
use crate::ideal_chain_contribution::IdealChainContribution;
use crate::weight_functions::{WeightFunction, WeightFunctionInfo, WeightFunctionShape};
use feos_core::{EquationOfState, FeosResult, Residual, ResidualDyn, StateHD};
use nalgebra::{DVecto... | Rust |
3D | feos-org/feos | crates/feos-dft/src/solver.rs | .rs | 26,911 | 783 | use crate::{
DFTProfile, FunctionalContribution, HelmholtzEnergyFunctional, WeightFunction,
WeightFunctionShape,
};
use feos_core::{FeosError, FeosResult, ReferenceSystem, Verbosity, log_iter, log_result};
use nalgebra::{DMatrix, DVector, dvector};
use ndarray::RemoveAxis;
use ndarray::prelude::*;
use petgraph:... | Rust |
3D | feos-org/feos | crates/feos-dft/src/geometry.rs | .rs | 7,820 | 237 | use feos_core::ReferenceSystem;
use ndarray::{Array1, Array2};
use quantity::{Angle, Length, Quantity};
use std::f64::consts::{FRAC_PI_3, PI};
/// Grids with up to three dimensions.
#[derive(Clone)]
pub enum Grid {
Cartesian1(Axis),
Cartesian2(Axis, Axis),
Periodical2(Axis, Axis, Angle),
Cartesian3(Axi... | Rust |
3D | feos-org/feos | crates/feos-dft/src/weight_functions.rs | .rs | 12,516 | 327 | use nalgebra::DVector;
use ndarray::*;
use num_dual::DualNum;
// use rustfft::num_complex::Complex;
use std::f64::consts::{FRAC_PI_3, PI};
use std::ops::Mul;
/// A weight function corresponding to a single weighted density.
#[derive(Clone)]
pub struct WeightFunction<T> {
/// Factor in front of normalized weight fu... | Rust |
3D | feos-org/feos | crates/feos-dft/src/pdgt.rs | .rs | 10,682 | 291 | use super::functional::HelmholtzEnergyFunctional;
use super::functional_contribution::FunctionalContribution;
use super::weight_functions::WeightFunctionInfo;
use feos_core::{Contributions, FeosResult, PhaseEquilibrium, ReferenceSystem};
use nalgebra::DVector;
use ndarray::*;
use num_dual::Dual2_64;
use quantity::{
... | Rust |
3D | feos-org/feos | crates/feos-dft/src/ideal_chain_contribution.rs | .rs | 2,072 | 71 | use feos_core::{FeosResult, ReferenceSystem};
use nalgebra::DVector;
use ndarray::*;
use num_dual::DualNum;
use quantity::{Density, Pressure, Temperature};
#[derive(Clone)]
pub struct IdealChainContribution {
component_index: DVector<usize>,
m: DVector<f64>,
}
impl IdealChainContribution {
pub fn new(comp... | Rust |
3D | feos-org/feos | crates/feos-dft/src/interface/mod.rs | .rs | 15,578 | 423 | //! Density profiles at planar interfaces and interfacial tensions.
use crate::functional::HelmholtzEnergyFunctional;
use crate::geometry::{Axis, Grid};
use crate::pdgt::PdgtFunctionalProperties;
use crate::profile::{DFTProfile, DFTSpecifications};
use crate::solver::DFTSolver;
use feos_core::{Contributions, FeosError,... | Rust |
3D | feos-org/feos | crates/feos-dft/src/interface/surface_tension_diagram.rs | .rs | 3,945 | 104 | use super::PlanarInterface;
use crate::functional::HelmholtzEnergyFunctional;
use crate::solver::DFTSolver;
use feos_core::{PhaseEquilibrium, ReferenceSystem, StateVec};
use ndarray::{Array1, Array2};
use quantity::{Length, Moles, SurfaceTension, Temperature};
const DEFAULT_GRID_POINTS: usize = 2048;
/// Container st... | Rust |
3D | feos-org/feos | crates/feos-dft/src/convolver/mod.rs | .rs | 27,545 | 686 | use crate::geometry::{Axis, Geometry, Grid};
use crate::weight_functions::*;
use ndarray::linalg::Dot;
use ndarray::prelude::*;
use ndarray::{Axis as Axis_nd, RemoveAxis, Slice};
use num_dual::*;
use num_traits::Zero;
use rustdct::DctNum;
use std::ops::{AddAssign, MulAssign, SubAssign};
use std::sync::Arc;
mod periodi... | Rust |
3D | feos-org/feos | crates/feos-dft/src/convolver/periodic_convolver.rs | .rs | 16,122 | 389 | use super::{Convolver, FFTWeightFunctions};
use crate::geometry::Axis;
use crate::weight_functions::{WeightFunction, WeightFunctionInfo};
use ndarray::Axis as Axis_nd;
use ndarray::*;
use num_dual::DualNum;
use quantity::Angle;
use rustfft::num_complex::Complex;
use rustfft::{Fft, FftDirection, FftNum, FftPlanner};
use... | Rust |
3D | feos-org/feos | crates/feos-dft/src/convolver/transform.rs | .rs | 12,205 | 356 | use crate::geometry::Axis;
use ndarray::prelude::*;
use ndarray::*;
use num_dual::*;
use rustdct::{DctNum, DctPlanner, TransformType2And3};
use rustfft::{Fft, FftPlanner, num_complex::Complex};
use std::f64::consts::PI;
use std::sync::Arc;
#[derive(Clone, Copy)]
enum SinCosTransform {
SinForward,
SinReverse,
... | Rust |
3D | feos-org/feos | crates/feos-dft/src/profile/mod.rs | .rs | 18,298 | 509 | use crate::convolver::{BulkConvolver, Convolver, ConvolverFFT};
use crate::functional::HelmholtzEnergyFunctional;
use crate::geometry::Grid;
use crate::solver::{DFTSolver, DFTSolverLog};
use feos_core::{FeosError, FeosResult, ReferenceSystem, State};
use nalgebra::{DVector, Dyn, U1};
use ndarray::{
Array, Array1, A... | Rust |
3D | feos-org/feos | crates/feos-dft/src/profile/properties.rs | .rs | 18,996 | 470 | #![allow(type_alias_bounds)]
use super::DFTProfile;
use crate::convolver::{BulkConvolver, Convolver};
use crate::functional_contribution::FunctionalContribution;
use crate::{ConvolverFFT, DFTSolverLog, HelmholtzEnergyFunctional, WeightFunctionInfo};
use feos_core::{Contributions, FeosResult, ReferenceSystem, Total, Ver... | Rust |
3D | feos-org/feos | crates/feos-dft/src/adsorption/mod.rs | .rs | 14,655 | 411 | //! Adsorption profiles and isotherms.
use super::functional::HelmholtzEnergyFunctional;
use super::solver::DFTSolver;
use feos_core::{
Contributions, DensityInitialization, FeosError, FeosResult, ReferenceSystem, SolverOptions,
State, StateBuilder,
};
use nalgebra::{DMatrix, DVector};
use ndarray::{Array1, Arr... | Rust |
3D | feos-org/feos | crates/feos-dft/src/adsorption/external_potential.rs | .rs | 29,011 | 657 | #[cfg(feature = "rayon")]
use crate::adsorption::fea_potential::calculate_fea_potential;
use crate::functional::HelmholtzEnergyFunctional;
#[cfg(feature = "rayon")]
use crate::geometry::Geometry;
use libm::tgamma;
use nalgebra::DVector;
use ndarray::{Array1, Array2, Axis as Axis_nd};
#[cfg(feature = "rayon")]
use quant... | Rust |
3D | feos-org/feos | crates/feos-dft/src/adsorption/pore3d.rs | .rs | 7,000 | 218 | use super::pore::{PoreProfile, PoreSpecification};
use crate::adsorption::FluidParameters;
use crate::functional::HelmholtzEnergyFunctional;
use crate::geometry::{Axis, Grid};
use crate::profile::{CUTOFF_RADIUS, DFTProfile, MAX_POTENTIAL};
use feos_core::{FeosError, FeosResult, ReferenceSystem, State};
use ndarray::Zip... | Rust |
3D | feos-org/feos | crates/feos-dft/src/adsorption/fea_potential.rs | .rs | 5,060 | 137 | use super::pore3d::{calculate_distance2, evaluate_lj_potential};
use crate::profile::{CUTOFF_RADIUS, MAX_POTENTIAL};
use crate::Geometry;
use feos_core::ReferenceSystem;
use gauss_quad::GaussLegendre;
use ndarray::{Array1, Array2, Zip};
use quantity::Length;
use std::f64::consts::PI;
// Calculate free-energy average p... | Rust |
3D | feos-org/feos | crates/feos-dft/src/adsorption/pore.rs | .rs | 12,019 | 361 | use crate::WeightFunctionInfo;
use crate::adsorption::{ExternalPotential, FluidParameters};
use crate::convolver::ConvolverFFT;
use crate::functional::{HelmholtzEnergyFunctional, HelmholtzEnergyFunctionalDyn, MoleculeShape};
use crate::functional_contribution::FunctionalContribution;
use crate::geometry::{Axis, Geometr... | Rust |
3D | feos-org/feos | crates/feos-dft/src/adsorption/pore2d.rs | .rs | 1,329 | 44 | use super::{FluidParameters, PoreProfile, PoreSpecification};
use crate::{Axis, DFTProfile, Grid, HelmholtzEnergyFunctional};
use feos_core::{FeosResult, State};
use ndarray::{Array3, Ix2};
use quantity::{Angle, Density, Length};
pub struct Pore2D {
system_size: [Length<f64>; 2],
angle: Angle,
n_grid: [usi... | Rust |
3D | feos-org/feos | crates/feos-dft/src/solvation/mod.rs | .rs | 262 | 9 | //! Solvation free energies and pair correlaion functions.
mod pair_correlation;
pub use pair_correlation::{PairCorrelation, PairPotential};
#[cfg(feature = "rayon")]
mod solvation_profile;
#[cfg(feature = "rayon")]
pub use solvation_profile::SolvationProfile;
| Rust |
3D | feos-org/feos | crates/feos-dft/src/solvation/pair_correlation.rs | .rs | 3,292 | 91 | //! Functionalities for the calculation of pair correlation functions.
use crate::functional::HelmholtzEnergyFunctional;
use crate::profile::MAX_POTENTIAL;
use crate::solver::DFTSolver;
use crate::{Axis, DFTProfile, Grid};
use feos_core::{Contributions, FeosResult, ReferenceSystem, State};
use ndarray::prelude::*;
use ... | Rust |
3D | feos-org/feos | crates/feos-dft/src/solvation/solvation_profile.rs | .rs | 6,169 | 191 | use crate::adsorption::FluidParameters;
use crate::functional::HelmholtzEnergyFunctional;
use crate::geometry::{Axis, Grid};
use crate::profile::{CUTOFF_RADIUS, DFTProfile, MAX_POTENTIAL};
use crate::solver::DFTSolver;
use feos_core::{Contributions, FeosResult, ReferenceSystem, State};
use ndarray::Zip;
use ndarray::pr... | Rust |
3D | feos-org/feos | crates/feos/src/lib.rs | .rs | 1,968 | 74 | //! FeOs - An open-source framework for equations of state and classical functional density theory.
//!
//! # Example: critical point of a pure substance using PC-SAFT
//!
#![cfg_attr(not(feature = "pcsaft"), doc = "```ignore")]
#![cfg_attr(feature = "pcsaft", doc = "```")]
//! # use feos_core::FeosError;
//! use feos:... | Rust |
3D | feos-org/feos | crates/feos/src/saftvrqmie/mod.rs | .rs | 830 | 20 | //! SAFT-VRQ Mie equation of state.
//!
//! Quantum effects are described by the first order Feynman–Hibbs corrections to Mie fluids.
//! The model accurately predicts properties for pure substances and mixtures down to 20K.
//! For mixtures, the additive hard-sphere reference contribution is extended with a non-additi... | Rust |
3D | feos-org/feos | crates/feos/src/saftvrqmie/parameters.rs | .rs | 10,808 | 324 | use crate::saftvrqmie::eos::FeynmanHibbsOrder;
use core::cmp::max;
use feos_core::parameter::Parameters;
use feos_core::{FeosError, FeosResult};
use nalgebra::{DMatrix, DVector};
use quantity::{KILOGRAM, NAV};
use serde::{Deserialize, Serialize};
use std::convert::TryFrom;
/// SAFT-VRQ Mie pure-component parameters.
#... | Rust |
3D | feos-org/feos | crates/feos/src/saftvrqmie/eos/mod.rs | .rs | 8,498 | 262 | #[cfg(feature = "dft")]
use crate::hard_sphere::FMTVersion;
use super::parameters::{SaftVRQMieParameters, SaftVRQMiePars};
use feos_core::{
FeosError, FeosResult, Molarweight, ReferenceSystem, ResidualDyn, StateHD, Subset,
};
use nalgebra::{DMatrix, DVector};
use num_dual::DualNum;
use quantity::*;
use std::conver... | Rust |
3D | feos-org/feos | crates/feos/src/saftvrqmie/eos/hard_sphere.rs | .rs | 14,668 | 415 | #![allow(clippy::excessive_precision)]
use super::TemperatureDependentProperties;
use crate::saftvrqmie::parameters::SaftVRQMiePars;
use feos_core::StateHD;
use nalgebra::DVector;
use num_dual::DualNum;
use std::f64::consts::TAU;
use std::fmt;
/// Boltzmann's constant in J/K
const KB: f64 = 1.380649e-23;
const PLANCK:... | Rust |
3D | feos-org/feos | crates/feos/src/saftvrqmie/eos/non_additive_hs.rs | .rs | 3,431 | 103 | use super::TemperatureDependentProperties;
use crate::saftvrqmie::eos::hard_sphere::zeta;
use crate::saftvrqmie::parameters::SaftVRQMiePars;
use feos_core::StateHD;
use nalgebra::{DMatrix, DVector};
use num_dual::DualNum;
use std::f64::consts::PI;
pub struct NonAddHardSphere;
impl NonAddHardSphere {
pub fn helmho... | Rust |
3D | feos-org/feos | crates/feos/src/saftvrqmie/eos/dispersion.rs | .rs | 33,773 | 954 | use crate::saftvrqmie::parameters::SaftVRQMiePars;
use feos_core::StateHD;
use nalgebra::{DMatrix, DVector};
use num_dual::DualNum;
use std::f64::consts::FRAC_PI_6;
use std::fmt;
use super::TemperatureDependentProperties;
const LAM_COEFF: [[f64; 4]; 4] = [
[0.81096, 1.7888, -37.578, 92.284],
[1.0205, -19.341,... | Rust |
3D | feos-org/feos | crates/feos/src/saftvrqmie/dft/mod.rs | .rs | 3,118 | 96 | use super::SaftVRQMie;
use crate::hard_sphere::{FMTContribution, FMTVersion, HardSphereProperties, MonomerShape};
use crate::saftvrqmie::eos::SaftVRQMieOptions;
use crate::saftvrqmie::parameters::{SaftVRQMieParameters, SaftVRQMiePars};
use dispersion::AttractiveFunctional;
use feos_core::FeosResult;
use feos_derive::Fu... | Rust |
3D | feos-org/feos | crates/feos/src/saftvrqmie/dft/non_additive_hs.rs | .rs | 5,807 | 181 | use crate::saftvrqmie::parameters::SaftVRQMiePars;
use feos_core::FeosResult;
use feos_dft::{FunctionalContribution, WeightFunction, WeightFunctionInfo, WeightFunctionShape};
use nalgebra::DVector;
use ndarray::*;
use num_dual::DualNum;
use std::f64::consts::PI;
pub const N0_CUTOFF: f64 = 1e-9;
#[derive(Clone)]
pub s... | Rust |
3D | feos-org/feos | crates/feos/src/saftvrqmie/dft/dispersion.rs | .rs | 3,143 | 98 | use crate::saftvrqmie::eos::dispersion::{Alpha, dispersion_energy_density};
use crate::saftvrqmie::parameters::SaftVRQMiePars;
use feos_core::FeosResult;
use feos_dft::{FunctionalContribution, WeightFunction, WeightFunctionInfo, WeightFunctionShape};
use nalgebra::{DMatrix, DVector};
use ndarray::*;
use num_dual::DualN... | Rust |
3D | feos-org/feos | crates/feos/src/multiparameter/mod.rs | .rs | 10,869 | 305 | //! High-precision multiparameter equations of state for common pure fluids.
//!
//! The residual and ideal gas contributions are always parametrized jointly for
//! multiparameter equations of state. Construct the equation of state by reading
//! parameters, e.g., [MultiParameterParameters::from_json], and passing the... | Rust |
3D | feos-org/feos | crates/feos/src/multiparameter/ideal_gas_function.rs | .rs | 5,225 | 141 | use num_dual::DualNum;
use serde::Deserialize;
use serde_json::Value;
use std::collections::HashMap;
#[derive(Clone, Deserialize)]
pub struct IdealGasFunctionJson {
#[serde(rename = "type")]
pub ty: String,
#[serde(flatten)]
parameters: HashMap<String, Value>,
}
pub struct IdealGasFunctionIterator {
... | Rust |
3D | feos-org/feos | crates/feos/src/multiparameter/residual_function.rs | .rs | 5,281 | 197 | use num_dual::DualNum;
use serde::Deserialize;
use serde_json::Value;
use std::collections::HashMap;
#[derive(Clone, Deserialize)]
pub struct ResidualFunctionJson {
#[serde(rename = "type")]
ty: String,
#[serde(flatten)]
parameters: HashMap<String, Vec<Value>>,
}
pub struct ResidualFunctionIterator {
... | Rust |
3D | feos-org/feos | crates/feos/src/association/mod.rs | .rs | 19,570 | 549 | //! Generic implementation of the SAFT association contribution
//! that can be used across models.
use crate::hard_sphere::HardSphereProperties;
use feos_core::parameter::{AssociationParameters, AssociationSite, BinaryParameters};
use feos_core::{FeosError, FeosResult, StateHD};
use nalgebra::{DMatrix, DVector};
use n... | Rust |
3D | feos-org/feos | crates/feos/src/association/dft.rs | .rs | 12,376 | 342 | use super::*;
use feos_core::FeosResult;
use feos_core::parameter::GenericParameters;
use feos_dft::{FunctionalContribution, WeightFunction, WeightFunctionInfo, WeightFunctionShape};
use ndarray::{Array1, Array2, ArrayBase, ArrayView2, Axis, Data, Ix1, Slice};
use num_dual::DualNum;
use std::f64::consts::PI;
use std::o... | Rust |
3D | feos-org/feos | crates/feos/src/hard_sphere/mod.rs | .rs | 5,765 | 138 | //! Generic implementation of the hard-sphere contribution
//! that can be used across models.
use feos_core::StateHD;
use nalgebra::DVector;
use num_dual::DualNum;
use std::borrow::Cow;
use std::f64::consts::FRAC_PI_6;
#[cfg(feature = "dft")]
mod dft;
#[cfg(feature = "dft")]
pub use dft::{FMTContribution, FMTFunction... | Rust |
3D | feos-org/feos | crates/feos/src/hard_sphere/dft.rs | .rs | 15,447 | 376 | use feos_core::{FeosResult, ResidualDyn, StateHD, Subset};
use feos_dft::adsorption::FluidParameters;
use feos_dft::solvation::PairPotential;
use feos_dft::{
FunctionalContribution, HelmholtzEnergyFunctional, HelmholtzEnergyFunctionalDyn, MoleculeShape,
WeightFunction, WeightFunctionInfo, WeightFunctionShape,
}... | Rust |
3D | feos-org/feos | crates/feos/src/pets/mod.rs | .rs | 572 | 18 | //! Perturbed Truncated and Shifted (PeTS) equation of state
//!
//! [Heier et al. (2018)](https://doi.org/10.1080/00268976.2018.1447153)
//!
//! PeTS is an equation of state for the truncated and shifted Lennar-Jones fluid with cut-off
//! distance 2.5 $\sigma$.
//! It utilizes a hard-sphere fluid as reference with an... | Rust |
3D | feos-org/feos | crates/feos/src/pets/parameters.rs | .rs | 3,732 | 117 | use feos_core::parameter::Parameters;
use serde::{Deserialize, Serialize};
/// PeTS parameters for a pure substance.
#[derive(Serialize, Deserialize, Debug, Clone)]
pub struct PetsRecord {
/// Segment diameter in units of Angstrom
pub sigma: f64,
/// Energetic parameter in units of Kelvin
pub epsilon_k... | Rust |
3D | feos-org/feos | crates/feos/src/pets/eos/mod.rs | .rs | 7,489 | 234 | use super::parameters::PetsParameters;
#[cfg(feature = "dft")]
use crate::hard_sphere::FMTVersion;
use crate::hard_sphere::{HardSphere, HardSphereProperties, MonomerShape};
use feos_core::{Molarweight, ResidualDyn, Subset};
use nalgebra::{DMatrix, DVector};
use num_dual::DualNum;
use quantity::MolarWeight;
use std::f64... | Rust |
3D | feos-org/feos | crates/feos/src/pets/eos/dispersion.rs | .rs | 2,890 | 97 | use super::Pets;
use crate::hard_sphere::HardSphereProperties;
use feos_core::StateHD;
use num_dual::DualNum;
use std::f64::consts::{FRAC_PI_3, PI};
pub const A: [f64; 7] = [
0.690603404,
1.189317012,
1.265604153,
-24.34554201,
93.67300357,
-157.8773415,
96.93736697,
];
pub const B: [f64; 7... | Rust |
3D | feos-org/feos | crates/feos/src/pets/dft/mod.rs | .rs | 3,197 | 100 | use super::Pets;
use super::eos::PetsOptions;
use super::parameters::PetsParameters;
use crate::hard_sphere::{FMTContribution, FMTVersion};
use dispersion::AttractiveFunctional;
use feos_core::FeosResult;
use feos_derive::FunctionalContribution;
use feos_dft::adsorption::FluidParameters;
use feos_dft::solvation::PairPo... | Rust |
3D | feos-org/feos | crates/feos/src/pets/dft/pure_pets_functional.rs | .rs | 5,578 | 165 | use crate::hard_sphere::{FMTVersion, HardSphereProperties};
use crate::pets::Pets;
use crate::pets::eos::dispersion::{A, B};
use feos_core::{FeosError, FeosResult};
use feos_dft::{FunctionalContribution, WeightFunction, WeightFunctionInfo, WeightFunctionShape};
use nalgebra::dvector;
use ndarray::*;
use num_dual::*;
us... | Rust |
3D | feos-org/feos | crates/feos/src/pets/dft/dispersion.rs | .rs | 3,580 | 105 | use crate::hard_sphere::HardSphereProperties;
use crate::pets::Pets;
use crate::pets::eos::dispersion::{A, B};
use feos_core::FeosError;
use feos_dft::{FunctionalContribution, WeightFunction, WeightFunctionInfo, WeightFunctionShape};
use nalgebra::DVector;
use ndarray::*;
use num_dual::DualNum;
use std::f64::consts::{F... | Rust |
3D | feos-org/feos | crates/feos/src/gc_pcsaft/mod.rs | .rs | 592 | 17 | //! Heterosegmented Group Contribution PC-SAFT
//!
//! - [Gross et al. (2003)](https://doi.org/10.1021/ie020509y)
//! - [Sauer et al. (2014)](https://doi.org/10.1021/ie502203w)
#![expect(unexpected_cfgs)]
#[cfg(feature = "dft")]
mod dft;
pub(crate) mod eos;
#[cfg(feature = "micelles")]
pub mod micelles;
mod record;
#[... | Rust |
3D | feos-org/feos | crates/feos/src/gc_pcsaft/record.rs | .rs | 1,969 | 69 | use feos_core::parameter::{CombiningRule, GcParameters};
use num_traits::Zero;
use serde::{Deserialize, Serialize};
/// gc-PC-SAFT pure-component parameters.
#[derive(Serialize, Deserialize, Clone, Default)]
pub struct GcPcSaftRecord {
/// Segment shape factor
pub m: f64,
/// Segment diameter in units of A... | Rust |
3D | feos-org/feos | crates/feos/src/gc_pcsaft/micelles.rs | .rs | 9,984 | 295 | use feos_core::{Contributions, EosError, EosResult, EosUnit, SolverOptions, State, StateBuilder};
use feos_dft::{
Axis, ConvolverFFT, DFT, DFTProfile, DFTSolver, DFTSpecification, Geometry, Grid,
HelmholtzEnergyFunctional, WeightFunctionInfo,
};
use ndarray::prelude::*;
use quantity::{QuantityArray2, QuantitySc... | Rust |
3D | feos-org/feos | crates/feos/src/gc_pcsaft/eos/mod.rs | .rs | 5,913 | 190 | use super::record::GcPcSaftParameters;
use crate::association::Association;
use crate::hard_sphere::{HardSphere, HardSphereProperties};
use feos_core::{Molarweight, ResidualDyn, Subset};
use nalgebra::DVector;
use num_dual::DualNum;
use quantity::MolarWeight;
use std::f64::consts::FRAC_PI_6;
mod ad;
pub(crate) mod dis... | Rust |
3D | feos-org/feos | crates/feos/src/gc_pcsaft/eos/hard_chain.rs | .rs | 2,824 | 86 | use super::GcPcSaftEosParameters;
use crate::hard_sphere::HardSphereProperties;
use feos_core::StateHD;
use num_dual::*;
pub(super) struct HardChain;
impl HardChain {
pub(super) fn helmholtz_energy_density<D: DualNum<f64> + Copy>(
&self,
parameters: &GcPcSaftEosParameters,
state: &StateHD<... | Rust |
3D | feos-org/feos | crates/feos/src/gc_pcsaft/eos/ad.rs | .rs | 21,546 | 543 | use super::dispersion::{A0, A1, A2, B0, B1, B2};
use super::polar::{AD, BD, CD};
use feos_core::{Residual, StateHD};
use nalgebra::{Const, SMatrix, SVector};
use num_dual::DualNum;
use quantity::{JOULE, KB, KELVIN};
use std::collections::HashMap;
use std::f64::consts::{FRAC_PI_6, PI};
use std::sync::LazyLock;
const PI... | Rust |
3D | feos-org/feos | crates/feos/src/gc_pcsaft/eos/dispersion.rs | .rs | 5,059 | 169 | use super::GcPcSaftEosParameters;
use crate::hard_sphere::HardSphereProperties;
use feos_core::StateHD;
use num_dual::DualNum;
use std::f64::consts::PI;
pub const A0: [f64; 7] = [
0.91056314451539,
0.63612814494991,
2.68613478913903,
-26.5473624914884,
97.7592087835073,
-159.591540865600,
9... | Rust |
3D | feos-org/feos | crates/feos/src/gc_pcsaft/eos/polar.rs | .rs | 6,481 | 174 | use super::GcPcSaftEosParameters;
use crate::hard_sphere::HardSphereProperties;
use feos_core::StateHD;
use nalgebra::DMatrix;
use num_dual::DualNum;
use std::f64::consts::{FRAC_PI_3, PI};
// Dipole parameters
pub const AD: [[f64; 3]; 5] = [
[0.30435038064, 0.95346405973, -1.16100802773],
[-0.13585877707, -1.8... | Rust |
3D | feos-org/feos | crates/feos/src/gc_pcsaft/eos/parameter.rs | .rs | 9,010 | 262 | use crate::association::AssociationStrength;
use crate::gc_pcsaft::record::{GcPcSaftAssociationRecord, GcPcSaftParameters};
use crate::hard_sphere::{HardSphereProperties, MonomerShape};
use itertools::Itertools;
use nalgebra::{DMatrix, DVector};
use num_dual::DualNum;
use quantity::{JOULE, KB, KELVIN};
/// Parameter s... | Rust |
3D | feos-org/feos | crates/feos/src/gc_pcsaft/dft/mod.rs | .rs | 6,409 | 205 | use super::eos::GcPcSaftOptions;
use super::record::GcPcSaftAssociationRecord;
use crate::association::{Association, YuWuAssociationFunctional, AssociationStrength};
use crate::gc_pcsaft::GcPcSaftParameters;
use crate::hard_sphere::{FMTContribution, FMTVersion, HardSphereProperties, MonomerShape};
use feos_core::{FeosR... | Rust |
3D | feos-org/feos | crates/feos/src/gc_pcsaft/dft/hard_chain.rs | .rs | 2,964 | 88 | use super::GcPcSaftFunctionalParameters;
use crate::hard_sphere::HardSphereProperties;
use feos_core::FeosError;
use feos_dft::{FunctionalContribution, WeightFunction, WeightFunctionInfo, WeightFunctionShape};
use ndarray::*;
use num_dual::DualNum;
use petgraph::visit::EdgeRef;
#[derive(Clone)]
pub struct ChainFunctio... | Rust |
3D | feos-org/feos | crates/feos/src/gc_pcsaft/dft/dispersion.rs | .rs | 4,488 | 121 | use super::parameter::GcPcSaftFunctionalParameters;
use crate::gc_pcsaft::eos::dispersion::{A0, A1, A2, B0, B1, B2};
use crate::hard_sphere::HardSphereProperties;
use feos_core::FeosError;
use feos_dft::{FunctionalContribution, WeightFunction, WeightFunctionInfo, WeightFunctionShape};
use ndarray::*;
use num_dual::Dual... | Rust |
3D | feos-org/feos | crates/feos/src/gc_pcsaft/dft/parameter.rs | .rs | 1,699 | 53 | use crate::gc_pcsaft::GcPcSaftParameters;
use nalgebra::{DMatrix, DVector};
use petgraph::graph::{Graph, UnGraph};
/// psi Parameter for heterosegmented DFT (Mairhofer2018)
const PSI_GC_DFT: f64 = 1.5357;
/// Parameter set required for the gc-PC-SAFT Helmholtz energy functional.
pub struct GcPcSaftFunctionalParameter... | Rust |
3D | feos-org/feos | crates/feos/src/pcsaft/mod.rs | .rs | 465 | 14 | //! Perturbed-Chain Statistical Associating Fluid Theory (PC-SAFT)
//!
//! [Gross et al. (2001)](https://doi.org/10.1021/ie0003887)
#[cfg(feature = "dft")]
mod dft;
mod eos;
pub(crate) mod parameters;
#[cfg(feature = "dft")]
pub use dft::{PcSaftFunctional, PcSaftFunctionalContribution};
pub use eos::{DQVariants, PcSa... | Rust |
3D | feos-org/feos | crates/feos/src/pcsaft/parameters.rs | .rs | 23,536 | 692 | use feos_core::FeosResult;
use feos_core::parameter::{CombiningRule, FromSegments, FromSegmentsBinary, Parameters};
use nalgebra::{DMatrix, DVector};
use num_traits::Zero;
use quantity::{JOULE, KB, KELVIN};
use serde::{Deserialize, Serialize};
use std::ops::AddAssign;
/// PC-SAFT pure-component parameters.
#[derive(Se... | Rust |
3D | feos-org/feos | crates/feos/src/pcsaft/eos/pcsaft_binary.rs | .rs | 19,148 | 594 | use super::dispersion::{A0, A1, A2, B0, B1, B2};
use super::polar::{AD, BD, CD};
use feos_core::{ParametersAD, Residual, StateHD};
use nalgebra::{SVector, U2};
use num_dual::{DualNum, DualSVec64, DualVec, jacobian};
use std::f64::consts::{FRAC_PI_6, PI};
const PI_SQ_43: f64 = 4.0 / 3.0 * PI * PI;
const MAX_ETA: f64 =... | Rust |
3D | feos-org/feos | crates/feos/src/pcsaft/eos/mod.rs | .rs | 31,417 | 939 | use super::parameters::{PcSaftAssociationRecord, PcSaftParameters, PcSaftPars};
use crate::association::{Association, AssociationStrength};
use crate::hard_sphere::{HardSphere, HardSphereProperties, MonomerShape};
use feos_core::{
EntropyScaling, Molarweight, ReferenceSystem, Residual, ResidualDyn, StateHD, Subset,... | Rust |
3D | feos-org/feos | crates/feos/src/pcsaft/eos/hard_chain.rs | .rs | 2,159 | 62 | use crate::hard_sphere::HardSphereProperties;
use crate::pcsaft::parameters::PcSaftPars;
use feos_core::StateHD;
use num_dual::*;
pub struct HardChain;
impl HardChain {
#[inline]
pub fn helmholtz_energy_density<D: DualNum<f64> + Copy>(
&self,
parameters: &PcSaftPars,
state: &StateHD<D>... | Rust |
3D | feos-org/feos | crates/feos/src/pcsaft/eos/pcsaft_pure.rs | .rs | 10,511 | 311 | use super::dispersion::{A0, A1, A2, B0, B1, B2};
use super::polar::{AD, BD, CD};
use feos_core::{ParametersAD, Residual, StateHD};
use nalgebra::{SVector, U1};
use num_dual::{DualNum, DualSVec64};
use std::f64::consts::{FRAC_PI_6, PI};
const PI_SQ_43: f64 = 4.0 / 3.0 * PI * PI;
const MAX_ETA: f64 = 0.5;
/// Optimize... | Rust |
3D | feos-org/feos | crates/feos/src/pcsaft/eos/dispersion.rs | .rs | 4,609 | 159 | use super::PcSaftPars;
use crate::hard_sphere::HardSphereProperties;
use feos_core::StateHD;
use num_dual::DualNum;
use std::f64::consts::PI;
pub const A0: [f64; 7] = [
0.91056314451539,
0.63612814494991,
2.68613478913903,
-26.5473624914884,
97.7592087835073,
-159.591540865600,
91.297774083... | Rust |
3D | feos-org/feos | crates/feos/src/pcsaft/eos/polar.rs | .rs | 19,475 | 576 | use super::PcSaftPars;
use crate::hard_sphere::HardSphereProperties;
use feos_core::StateHD;
use nalgebra::DMatrix;
use num_dual::DualNum;
use std::f64::consts::{FRAC_PI_3, PI};
pub const ALPHA: f64 = 1.1937350;
// Dipole parameters
pub const AD: [[f64; 3]; 5] = [
[0.30435038064, 0.95346405973, -1.16100802773],
... | Rust |
3D | feos-org/feos | crates/feos/src/pcsaft/dft/mod.rs | .rs | 5,991 | 188 | use super::PcSaftParameters;
use super::parameters::PcSaftPars;
use crate::association::{Association, YuWuAssociationFunctional};
use crate::hard_sphere::{FMTContribution, FMTVersion};
use crate::pcsaft::eos::PcSaftOptions;
use feos_core::{FeosResult, Molarweight, ResidualDyn, StateHD, Subset};
use feos_derive::Functio... | Rust |
3D | feos-org/feos | crates/feos/src/pcsaft/dft/hard_chain.rs | .rs | 3,036 | 85 | use crate::hard_sphere::HardSphereProperties;
use crate::pcsaft::parameters::PcSaftPars;
use feos_core::FeosError;
use feos_dft::{FunctionalContribution, WeightFunction, WeightFunctionInfo, WeightFunctionShape};
use nalgebra::DVector;
use ndarray::*;
use num_dual::DualNum;
#[derive(Clone)]
pub(crate) struct ChainFunct... | Rust |
3D | feos-org/feos | crates/feos/src/pcsaft/dft/dispersion.rs | .rs | 4,758 | 132 | use super::polar::helmholtz_energy_density_polar;
use crate::hard_sphere::HardSphereProperties;
use crate::pcsaft::eos::dispersion::{A0, A1, A2, B0, B1, B2};
use crate::pcsaft::parameters::PcSaftPars;
use feos_core::FeosError;
use feos_dft::{FunctionalContribution, WeightFunction, WeightFunctionInfo, WeightFunctionShap... | Rust |
3D | feos-org/feos | crates/feos/src/pcsaft/dft/pure_saft_functional.rs | .rs | 10,940 | 310 | use super::polar::{pair_integral_ij, triplet_integral_ijk};
use crate::association::YuWuAssociationFunctional;
use crate::hard_sphere::{FMTVersion, HardSphereProperties};
use crate::pcsaft::eos::dispersion::{A0, A1, A2, B0, B1, B2};
use crate::pcsaft::eos::polar::{AD, AQ, BD, BQ, CD, CQ, PI_SQ_43};
use crate::pcsaft::p... | Rust |
3D | feos-org/feos | crates/feos/src/pcsaft/dft/polar.rs | .rs | 14,011 | 369 | use crate::hard_sphere::HardSphereProperties;
use crate::pcsaft::eos::polar::{
AD, ADQ, ALPHA, AQ, BD, BDQ, BQ, CD, CDQ, CQ, MeanSegmentNumbers, Multipole, PI_SQ_43,
};
use crate::pcsaft::parameters::PcSaftPars;
use feos_core::FeosError;
use ndarray::*;
use num_dual::DualNum;
use std::f64::consts::{FRAC_PI_3, PI};
... | Rust |
3D | feos-org/feos | crates/feos/src/epcsaft/mod.rs | .rs | 319 | 10 | //! Electrolyte Perturbed-Chain Statistical Associating Fluid Theory (ePC-SAFT)
mod eos;
pub(crate) mod parameters;
pub use eos::{ElectrolytePcSaft, ElectrolytePcSaftOptions, ElectrolytePcSaftVariants};
pub use parameters::{
ElectrolytePcSaftBinaryRecord, ElectrolytePcSaftParameters, ElectrolytePcSaftRecord,
};
| Rust |
3D | feos-org/feos | crates/feos/src/epcsaft/parameters.rs | .rs | 25,501 | 773 | use crate::association::AssociationStrength;
use crate::epcsaft::eos::permittivity::PermittivityRecord;
use crate::hard_sphere::{HardSphereProperties, MonomerShape};
use feos_core::parameter::{CombiningRule, FromSegments, Parameters};
use feos_core::{FeosError, FeosResult};
use nalgebra::{DMatrix, DVector};
use num_dua... | Rust |
3D | feos-org/feos | crates/feos/src/epcsaft/eos/mod.rs | .rs | 10,110 | 309 | use super::parameters::{ElectrolytePcSaftParameters, ElectrolytePcSaftPars};
use crate::association::Association;
use crate::hard_sphere::{HardSphere, HardSphereProperties};
use feos_core::{FeosResult, ResidualDyn, Subset};
use feos_core::{Molarweight, StateHD};
use nalgebra::DVector;
use num_dual::DualNum;
use quantit... | Rust |
3D | feos-org/feos | crates/feos/src/epcsaft/eos/hard_chain.rs | .rs | 2,382 | 68 | use crate::epcsaft::parameters::ElectrolytePcSaftPars;
use crate::hard_sphere::HardSphereProperties;
use feos_core::StateHD;
use nalgebra::DVector;
use num_dual::*;
pub struct HardChain;
impl HardChain {
#[inline]
pub fn helmholtz_energy_density<D: DualNum<f64> + Copy>(
&self,
parameters: &Ele... | Rust |
3D | feos-org/feos | crates/feos/src/epcsaft/eos/permittivity.rs | .rs | 9,345 | 264 | use feos_core::{FeosError, FeosResult, StateHD};
use nalgebra::DVector;
use num_dual::DualNum;
use serde::{Deserialize, Serialize};
use std::f64::consts::PI;
use crate::epcsaft::eos::ElectrolytePcSaftVariants;
use crate::epcsaft::parameters::ElectrolytePcSaftPars;
#[derive(Serialize, Deserialize, Clone, Debug)]
pub e... | Rust |
3D | feos-org/feos | crates/feos/src/epcsaft/eos/ionic.rs | .rs | 3,671 | 121 | use crate::epcsaft::eos::permittivity::Permittivity;
use crate::epcsaft::parameters::ElectrolytePcSaftPars;
use feos_core::StateHD;
use nalgebra::DVector;
use num_dual::DualNum;
use std::f64::consts::PI;
use super::ElectrolytePcSaftVariants;
const EPSILON_0: f64 = 8.85416e-12;
const QE: f64 = 1.602176634e-19f64;
cons... | Rust |
3D | feos-org/feos | crates/feos/src/epcsaft/eos/dispersion.rs | .rs | 6,133 | 199 | use crate::epcsaft::parameters::ElectrolytePcSaftPars;
use feos_core::StateHD;
use nalgebra::{DMatrix, DVector};
use num_dual::DualNum;
use std::f64::consts::{FRAC_PI_6, PI};
pub const A0: [f64; 7] = [
0.91056314451539,
0.63612814494991,
2.68613478913903,
-26.5473624914884,
97.7592087835073,
-1... | Rust |
3D | feos-org/feos | crates/feos/src/epcsaft/eos/born.rs | .rs | 2,227 | 73 | use super::ElectrolytePcSaftVariants;
use crate::epcsaft::eos::permittivity::Permittivity;
use crate::epcsaft::parameters::ElectrolytePcSaftPars;
use feos_core::StateHD;
use nalgebra::DVector;
use num_dual::DualNum;
pub struct Born;
impl Born {
pub fn helmholtz_energy_density<D: DualNum<f64> + Copy>(
&sel... | Rust |
3D | feos-org/feos | crates/feos/src/uvtheory/mod.rs | .rs | 2,368 | 64 | //! uv-theory for fluids interacting with a Mie potential.
//!
//! # Implementations
//!
//! ## uv-theory
//!
//! [van Westen et al. (2021)](https://doi.org/10.1063/5.0073572): utilizing second virial coeffients and Barker-Henderson or Weeks-Chandler-Andersen perturbation.
//!
#![cfg_attr(not(feature = "uvtheory"), doc... | Rust |
3D | feos-org/feos | crates/feos/src/uvtheory/parameters.rs | .rs | 6,937 | 194 | use super::{BarkerHenderson, Perturbation, WeeksChandlerAndersen};
use crate::hard_sphere::{HardSphereProperties, MonomerShape};
use feos_core::parameter::Parameters;
use nalgebra::{DMatrix, DVector, SMatrix, matrix, stack, vector};
use num_dual::DualNum;
use serde::{Deserialize, Serialize};
/// uv-theory parameters f... | Rust |
3D | feos-org/feos | crates/feos/src/uvtheory/eos/mod.rs | .rs | 9,910 | 283 | use super::parameters::{UVTheoryParameters, UVTheoryPars};
use feos_core::{Molarweight, ResidualDyn, Subset};
use nalgebra::DVector;
use num_dual::DualNum;
use quantity::MolarWeight;
use std::f64::consts::FRAC_PI_6;
mod bh;
pub use bh::BarkerHenderson;
mod wca;
pub use wca::{WeeksChandlerAndersen, WeeksChandlerAnderse... | Rust |
3D | feos-org/feos | crates/feos/src/uvtheory/eos/bh/mod.rs | .rs | 1,039 | 36 | use crate::hard_sphere::HardSphere;
use crate::uvtheory::parameters::UVTheoryPars;
use attractive_perturbation::AttractivePerturbation;
use feos_core::StateHD;
use num_dual::DualNum;
use reference_perturbation::ReferencePerturbation;
mod attractive_perturbation;
mod hard_sphere;
mod reference_perturbation;
pub struct... | Rust |
3D | feos-org/feos | crates/feos/src/uvtheory/eos/bh/hard_sphere.rs | .rs | 4,637 | 133 | use super::BarkerHenderson;
use crate::uvtheory::parameters::UVTheoryPars;
use nalgebra::{DMatrix, DVector, dvector};
use num_dual::DualNum;
const BH_CONSTANTS_ETA_B: [[f64; 2]; 3] = [
[-0.960919783, -0.921097447],
[-0.547468020, -3.508014069],
[-2.253750186, 3.581161364],
];
const BH_CONSTANTS_ETA_A: [[f... | Rust |
3D | feos-org/feos | crates/feos/src/uvtheory/eos/bh/attractive_perturbation.rs | .rs | 9,275 | 274 | use super::BarkerHenderson;
use crate::uvtheory::parameters::*;
use feos_core::StateHD;
use nalgebra::DVector;
use num_dual::DualNum;
use std::f64::consts::{FRAC_PI_3, PI};
const C_BH: [[f64; 4]; 2] = [
[
0.168966996450507,
-0.991545819144238,
0.743142180601202,
-4.32349593441145,
... | Rust |
3D | feos-org/feos | crates/feos/src/uvtheory/eos/bh/reference_perturbation.rs | .rs | 2,147 | 60 | use super::BarkerHenderson;
use super::hard_sphere::{packing_fraction, packing_fraction_a, packing_fraction_b};
use crate::uvtheory::parameters::UVTheoryPars;
use feos_core::StateHD;
use num_dual::DualNum;
use std::f64::consts::PI;
#[derive(Debug, Clone)]
pub(super) struct ReferencePerturbation;
impl ReferencePerturb... | Rust |
3D | feos-org/feos | crates/feos/src/uvtheory/eos/wca/mod.rs | .rs | 1,999 | 66 | use crate::hard_sphere::HardSphere;
use crate::uvtheory::parameters::UVTheoryPars;
use feos_core::StateHD;
mod attractive_perturbation;
mod attractive_perturbation_uvb3;
mod hard_sphere;
mod reference_perturbation;
mod reference_perturbation_uvb3;
use attractive_perturbation::AttractivePerturbation;
use attractive_pe... | Rust |
3D | feos-org/feos | crates/feos/src/uvtheory/eos/wca/hard_sphere.rs | .rs | 10,995 | 309 | use crate::uvtheory::WeeksChandlerAndersen;
use crate::uvtheory::parameters::UVTheoryPars;
use nalgebra::{DMatrix, DVector, dvector};
use num_dual::DualNum;
use std::f64::consts::PI;
pub(super) const WCA_CONSTANTS_Q: [[f64; 4]; 3] = [
[1.92840364363978, 4.43165896265079E-01, 0.0, 0.0],
[
5.201208161417... | Rust |
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