qsym2/interfaces/qchem/
mod.rs

1//! QSym² interfaces with Q-Chem.
2
3use std::path::PathBuf;
4
5use anyhow::Context;
6use serde::{Deserialize, Serialize};
7
8use crate::drivers::representation_analysis::angular_function::AngularFunctionRepAnalysisParams;
9use crate::drivers::representation_analysis::slater_determinant::SlaterDeterminantRepAnalysisParams;
10use crate::drivers::QSym2Driver;
11use crate::drivers::representation_analysis::vibrational_coordinate::VibrationalCoordinateRepAnalysisParams;
12use crate::interfaces::input::analysis::{
13    SlaterDeterminantSourceHandle, VibrationalCoordinateSourceHandle,
14};
15use crate::interfaces::input::SymmetryGroupDetectionInputKind;
16use crate::interfaces::qchem::hdf5::slater_determinant::QChemSlaterDeterminantH5Driver;
17use crate::interfaces::qchem::hdf5::vibrational_coordinate::QChemVibrationH5Driver;
18
19pub mod hdf5;
20
21// ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
22// Input target: Slater determinant; source: Q-Chem archive
23// ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
24
25/// A serialisable/deserialisable structure containing control parameters for acquiring Slater
26/// determinant(s) from a Q-Chem archive file.
27#[derive(Clone, Serialize, Deserialize)]
28pub struct QChemArchiveSlaterDeterminantSource {
29    /// The path to the Q-Chem HDF5 archive file (`qarchive.h5`).
30    pub path: PathBuf,
31}
32
33impl Default for QChemArchiveSlaterDeterminantSource {
34    fn default() -> Self {
35        QChemArchiveSlaterDeterminantSource {
36            path: PathBuf::from("path/to/qchem/qarchive.h5"),
37        }
38    }
39}
40
41impl SlaterDeterminantSourceHandle for QChemArchiveSlaterDeterminantSource {
42    type Outcome = Vec<(String, String)>;
43
44    fn sd_source_handle(
45        &self,
46        pd_params_inp: &SymmetryGroupDetectionInputKind,
47        afa_params: &AngularFunctionRepAnalysisParams,
48        sda_params: &SlaterDeterminantRepAnalysisParams<f64>,
49    ) -> Result<Self::Outcome, anyhow::Error> {
50        let qchemarchive_path = &self.path;
51        let mut qchem_h5_driver = QChemSlaterDeterminantH5Driver::builder()
52            .filename(qchemarchive_path.into())
53            .symmetry_group_detection_input(&pd_params_inp)
54            .angular_function_analysis_parameters(&afa_params)
55            .rep_analysis_parameters(&sda_params)
56            .build()
57            .with_context(|| "Unable to construct a Q-Chem HDF5 driver when handling Q-Chem archive Slater determinant source")?;
58        qchem_h5_driver.run().with_context(|| "Unable to execute the Q-Chem HDF5 driver successfully when handling Q-Chem archive Slater determinant source")?;
59        qchem_h5_driver.result().cloned()
60    }
61}
62
63// ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
64// Input target: vibrational coordinates; source: Q-Chem archive
65// ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
66
67/// A serialisable/deserialisable structure containing control parameters for acquiring vibrational
68/// coordinate(s) from a Q-Chem archive file.
69#[derive(Clone, Serialize, Deserialize)]
70pub struct QChemArchiveVibrationalCoordinateSource {
71    /// The path to the Q-Chem HDF5 archive file (`qarchive.h5`).
72    pub path: PathBuf,
73}
74
75impl Default for QChemArchiveVibrationalCoordinateSource {
76    fn default() -> Self {
77        QChemArchiveVibrationalCoordinateSource {
78            path: PathBuf::from("path/to/qchem/qarchive.h5"),
79        }
80    }
81}
82
83impl VibrationalCoordinateSourceHandle for QChemArchiveVibrationalCoordinateSource {
84    type Outcome = Vec<(String, String)>;
85
86    fn vc_source_handle(
87        &self,
88        pd_params_inp: &SymmetryGroupDetectionInputKind,
89        afa_params: &AngularFunctionRepAnalysisParams,
90        vca_params: &VibrationalCoordinateRepAnalysisParams<f64>,
91    ) -> Result<Self::Outcome, anyhow::Error> {
92        let qchemarchive_path = &self.path;
93        let mut qchem_h5_driver = QChemVibrationH5Driver::builder()
94            .filename(qchemarchive_path.into())
95            .symmetry_group_detection_input(&pd_params_inp)
96            .angular_function_analysis_parameters(&afa_params)
97            .rep_analysis_parameters(&vca_params)
98            .build()
99            .with_context(|| "Unable to construct a Q-Chem HDF5 driver when handling Q-Chem archive vibrational coordinate source")?;
100        qchem_h5_driver.run().with_context(|| "Unable to execute the Q-Chem HDF5 driver successfully when handling Q-Chem archive vibrational coordinate source")?;
101        qchem_h5_driver.result().cloned()
102    }
103}
qsym2/interfaces/qchem/mod.rs

qsym2/interfaces/qchem/
mod.rs
