dftd3 0.2.1

FFI bindings and wrappers of simple-dftd3
Documentation 
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133
134
135
136
137
138
139
140
141
142
143
144
145
146
147
148
149
150
151
152
153
154
155
156
157
158
159
160
161
162
163
164
165
166
167
168
169
170
171
172
173
174
175
176
177
178
179
180
181
182
183
184
185
186
187
188
189
190
191
192
193
194
195
196
197
198
199
200
201
202
203
204
205
206
207
208
209
210
211
212
213
214
215
216
217
218
219
220
221
222
223
224
225
226
227
228
229
230
231
232
233
234
235
236
237
238
239
240
241
242
243
244
245
246
247
248
249
250
251
252
253
254
255
256
257
258
259
260
261
262

//! FFI bindings for simple-dftd3.
//!
//! # API Version Features
//!
//! This crate provides versioned FFI bindings through cargo features:
//!
//! - `api-v0_2`: Base API (default)
//! - `api-v0_3`: Extends api-v0_2
//! - `api-v0_4`: Extends api-v0_3, adds damping parameter functions
//! - `api-v0_5`: Extends api-v0_4, adds optimized power damping and pairwise
//!   dispersion
//! - `api-v1_3`: Full API, adds CSO damping and GCP functions
//!
//! Features are cumulative: enabling `api-v0_5` also enables all functions from
//! earlier versions (api-v0_2, api-v0_3, api-v0_4).

#![allow(non_camel_case_types)]

use core::ffi::{c_char, c_int};

/* automatically generated by rust-bindgen 0.72.1 */

#[repr(C)]
#[derive(Debug, Copy, Clone)]
pub struct _dftd3_error {
    _unused: [u8; 0],
}
#[doc = " Error handle class"]
pub type dftd3_error = *mut _dftd3_error;
#[repr(C)]
#[derive(Debug, Copy, Clone)]
pub struct _dftd3_structure {
    _unused: [u8; 0],
}
#[doc = " Molecular structure data class"]
pub type dftd3_structure = *mut _dftd3_structure;
#[repr(C)]
#[derive(Debug, Copy, Clone)]
pub struct _dftd3_model {
    _unused: [u8; 0],
}
#[doc = " Dispersion model class"]
pub type dftd3_model = *mut _dftd3_model;
#[repr(C)]
#[derive(Debug, Copy, Clone)]
pub struct _dftd3_gcp {
    _unused: [u8; 0],
}
#[doc = " Counter-poisecorrection parameters class"]
pub type dftd3_gcp = *mut _dftd3_gcp;
#[repr(C)]
#[derive(Debug, Copy, Clone)]
pub struct _dftd3_param {
    _unused: [u8; 0],
}
#[doc = " Damping parameter class"]
pub type dftd3_param = *mut _dftd3_param;
unsafe extern "C" {
    #[cfg(feature = "api-v0_2")]
    #[doc = " Obtain library version as major * 10000 + minor * 100 + patch"]
    pub fn dftd3_get_version() -> c_int;
    #[cfg(feature = "api-v0_2")]
    #[doc = " Create new error handle object"]
    pub fn dftd3_new_error() -> dftd3_error;
    #[cfg(feature = "api-v0_2")]
    #[doc = " Check error handle status"]
    pub fn dftd3_check_error(arg1: dftd3_error) -> c_int;
    #[cfg(feature = "api-v0_2")]
    #[doc = " Get error message from error handle"]
    pub fn dftd3_get_error(arg1: dftd3_error, arg2: *mut c_char, arg3: *const c_int);
    #[cfg(feature = "api-v0_2")]
    #[doc = " Delete error handle object"]
    pub fn dftd3_delete_error(arg1: *mut dftd3_error);
    #[cfg(feature = "api-v0_2")]
    #[doc = " Create new molecular structure data (quantities in Bohr)"]
    pub fn dftd3_new_structure(
        arg1: dftd3_error,
        arg2: c_int,
        arg3: *const c_int,
        arg4: *const f64,
        arg5: *const f64,
        arg6: *const bool,
    ) -> dftd3_structure;
    #[cfg(feature = "api-v0_2")]
    #[doc = " Delete molecular structure data"]
    pub fn dftd3_delete_structure(arg1: *mut dftd3_structure);
    #[cfg(feature = "api-v0_2")]
    #[doc = " Update coordinates and lattice parameters (quantities in Bohr)"]
    pub fn dftd3_update_structure(
        arg1: dftd3_error,
        arg2: dftd3_structure,
        arg3: *const f64,
        arg4: *const f64,
    );
    #[cfg(feature = "api-v0_2")]
    #[doc = " Create new D3 dispersion model"]
    pub fn dftd3_new_d3_model(arg1: dftd3_error, arg2: dftd3_structure) -> dftd3_model;
    #[cfg(feature = "api-v0_5")]
    #[doc = " Set realspace cutoffs (quantities in Bohr)"]
    pub fn dftd3_set_model_realspace_cutoff(
        arg1: dftd3_error,
        arg2: dftd3_model,
        arg3: f64,
        arg4: f64,
        arg5: f64,
    );
    #[cfg(feature = "api-v0_2")]
    #[doc = " Delete dispersion model"]
    pub fn dftd3_delete_model(arg1: *mut dftd3_model);
    #[cfg(feature = "api-v0_4")]
    #[doc = " Create new zero damping parameters"]
    pub fn dftd3_new_zero_damping(
        arg1: dftd3_error,
        arg2: f64,
        arg3: f64,
        arg4: f64,
        arg5: f64,
        arg6: f64,
        arg7: f64,
    ) -> dftd3_param;
    #[cfg(feature = "api-v0_4")]
    #[doc = " Load zero damping parameters from internal storage"]
    pub fn dftd3_load_zero_damping(arg1: dftd3_error, arg2: *mut c_char, arg3: bool)
        -> dftd3_param;
    #[cfg(feature = "api-v0_4")]
    #[doc = " Create new rational damping parameters"]
    pub fn dftd3_new_rational_damping(
        arg1: dftd3_error,
        arg2: f64,
        arg3: f64,
        arg4: f64,
        arg5: f64,
        arg6: f64,
        arg7: f64,
    ) -> dftd3_param;
    #[cfg(feature = "api-v0_4")]
    #[doc = " Load rational damping parameters from internal storage"]
    pub fn dftd3_load_rational_damping(
        arg1: dftd3_error,
        arg2: *mut c_char,
        arg3: bool,
    ) -> dftd3_param;
    #[cfg(feature = "api-v0_4")]
    #[doc = " Create new modified zero damping parameters"]
    pub fn dftd3_new_mzero_damping(
        arg1: dftd3_error,
        arg2: f64,
        arg3: f64,
        arg4: f64,
        arg5: f64,
        arg6: f64,
        arg7: f64,
        arg8: f64,
    ) -> dftd3_param;
    #[cfg(feature = "api-v0_4")]
    #[doc = " Load modified zero damping parameters from internal storage"]
    pub fn dftd3_load_mzero_damping(
        arg1: dftd3_error,
        arg2: *mut c_char,
        arg3: bool,
    ) -> dftd3_param;
    #[cfg(feature = "api-v0_4")]
    #[doc = " Create new modified rational damping parameters"]
    pub fn dftd3_new_mrational_damping(
        arg1: dftd3_error,
        arg2: f64,
        arg3: f64,
        arg4: f64,
        arg5: f64,
        arg6: f64,
        arg7: f64,
    ) -> dftd3_param;
    #[cfg(feature = "api-v0_4")]
    #[doc = " Load modified rational damping parameters from internal storage"]
    pub fn dftd3_load_mrational_damping(
        arg1: dftd3_error,
        arg2: *mut c_char,
        arg3: bool,
    ) -> dftd3_param;
    #[cfg(feature = "api-v0_5")]
    #[doc = " Create new optimized power damping parameters"]
    pub fn dftd3_new_optimizedpower_damping(
        arg1: dftd3_error,
        arg2: f64,
        arg3: f64,
        arg4: f64,
        arg5: f64,
        arg6: f64,
        arg7: f64,
        arg8: f64,
    ) -> dftd3_param;
    #[cfg(feature = "api-v0_5")]
    #[doc = " Load optimized power damping parameters from internal storage"]
    pub fn dftd3_load_optimizedpower_damping(
        arg1: dftd3_error,
        arg2: *mut c_char,
        arg3: bool,
    ) -> dftd3_param;
    #[cfg(feature = "api-v1_3")]
    #[doc = " Create new CSO damping parameters"]
    pub fn dftd3_new_cso_damping(
        arg1: dftd3_error,
        arg2: f64,
        arg3: f64,
        arg4: f64,
        arg5: f64,
        arg6: f64,
        arg7: f64,
        arg8: f64,
    ) -> dftd3_param;
    #[cfg(feature = "api-v1_3")]
    #[doc = " Load CSO damping parameters from internal storage"]
    pub fn dftd3_load_cso_damping(arg1: dftd3_error, arg2: *mut c_char, arg3: bool) -> dftd3_param;
    #[cfg(feature = "api-v0_2")]
    #[doc = " Delete damping parameters"]
    pub fn dftd3_delete_param(arg1: *mut dftd3_param);
    #[cfg(feature = "api-v1_3")]
    #[doc = " Load geometric counter-poise parameters from internal storage"]
    pub fn dftd3_load_gcp_param(
        arg1: dftd3_error,
        arg2: dftd3_structure,
        arg3: *mut c_char,
        arg4: *mut c_char,
    ) -> dftd3_gcp;
    #[cfg(feature = "api-v1_3")]
    #[doc = " Set realspace cutoffs (quantities in Bohr)"]
    pub fn dftd3_set_gcp_realspace_cutoff(arg1: dftd3_error, arg2: dftd3_gcp, arg3: f64, arg4: f64);
    #[cfg(feature = "api-v1_3")]
    #[doc = " Delete counter-poise parameters"]
    pub fn dftd3_delete_gcp(arg1: *mut dftd3_gcp);
    #[cfg(feature = "api-v0_2")]
    #[doc = " Evaluate the dispersion energy and its derivatives"]
    pub fn dftd3_get_dispersion(
        arg1: dftd3_error,
        arg2: dftd3_structure,
        arg3: dftd3_model,
        arg4: dftd3_param,
        arg5: *mut f64,
        arg6: *mut f64,
        arg7: *mut f64,
    );
    #[cfg(feature = "api-v0_5")]
    #[doc = " Evaluate the pairwise representation of the dispersion energy"]
    pub fn dftd3_get_pairwise_dispersion(
        arg1: dftd3_error,
        arg2: dftd3_structure,
        arg3: dftd3_model,
        arg4: dftd3_param,
        arg5: *mut f64,
        arg6: *mut f64,
    );
    #[cfg(feature = "api-v1_3")]
    #[doc = " Evaluate the dispersion energy and its derivatives"]
    pub fn dftd3_get_counterpoise(
        arg1: dftd3_error,
        arg2: dftd3_structure,
        arg3: dftd3_gcp,
        arg4: *mut f64,
        arg5: *mut f64,
        arg6: *mut f64,
    );
}