cp2k-rs 0.2.3

Rust bindings for CP2K with Python interface
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

//! Raw FFI bindings to the CP2K C API
//!
//! This module contains unsafe extern functions that directly map to the
//! functions provided by libcp2k.h. These should not be used directly
//! outside of this crate.

use std::os::raw::{c_char, c_double, c_int, c_long};

#[allow(non_camel_case_types)]
pub type force_env_t = c_int;

// We'll define the callback function type
#[allow(dead_code)]
pub type ExtMethodCallbackFPtr = extern "C" fn(
    cp2k_transport_parameters,
    cp2k_csr_interop_type,
    cp2k_csr_interop_type,
    *mut cp2k_csr_interop_type,
    *mut cp2k_csr_interop_type,
);

#[repr(C)]
#[derive(Debug, Copy, Clone)]
#[allow(dead_code)]
pub struct cp2k_transport_parameters {
    pub n_occ: c_int,
    pub n_atoms: c_int,
    pub energy_diff: c_double,
    pub evoltfactor: c_double,
    pub e_charge: c_double,
    pub boltzmann: c_double,
    pub h_bar: c_double,
    pub iscf: c_int,
    pub method: c_int,
    pub qt_formalism: c_int,
    pub injection_method: c_int,
    pub rlaxis_integration_method: c_int,
    pub linear_solver: c_int,
    pub matrixinv_method: c_int,
    pub transport_neutral: c_int,
    pub num_pole: c_int,
    pub ordering: c_int,
    pub row_ordering: c_int,
    pub verbosity: c_int,
    pub pexsi_np_symb_fact: c_int,
    pub n_kpoint: c_int,
    pub num_interval: c_int,
    pub num_contacts: c_int,
    pub stride_contacts: c_int,
    pub tasks_per_energy_point: c_int,
    pub tasks_per_pole: c_int,
    pub gpus_per_point: c_int,
    pub n_points_beyn: c_int,
    pub ncrc_beyn: c_int,
    pub tasks_per_integration_point: c_int,
    pub n_points_inv: c_int,
    pub cutout: [c_int; 2],
    pub colzero_threshold: c_double,
    pub eps_limit: c_double,
    pub eps_limit_cc: c_double,
    pub eps_decay: c_double,
    pub eps_singularity_curvatures: c_double,
    pub eps_mu: c_double,
    pub eps_eigval_degen: c_double,
    pub eps_fermi: c_double,
    pub energy_interval: c_double,
    pub min_interval: c_double,
    pub temperature: c_double,
    pub dens_mixing: c_double,
    pub n_rand_beyn: c_double,
    pub n_rand_cc_beyn: c_double,
    pub svd_cutoff: c_double,
    pub contacts_data: *mut c_int,
    pub nsgf: *mut c_int,
    pub zeff: *mut c_double,
    pub obc_equilibrium: bool,
    pub extra_scf: bool,
}

#[repr(C)]
#[derive(Debug, Copy, Clone)]
#[allow(dead_code)]
pub struct cp2k_csr_interop_type {
    pub nrows_total: c_int,
    pub ncols_total: c_int,
    pub nze_total: c_int,
    pub nze_local: c_int,
    pub nrows_local: c_int,
    pub data_type: c_int,
    pub first_row: c_int,
    pub rowptr_local: *mut c_int,
    pub colind_local: *mut c_int,
    pub nzerow_local: *mut c_int,
    pub nzvals_local: *mut c_double,
}

unsafe extern "C" {
    pub fn cp2k_get_version(version_str: *mut c_char, str_length: c_int);
    #[allow(dead_code)]
    pub fn cp2k_init();
    pub fn cp2k_init_without_mpi();
    #[allow(dead_code)]
    pub fn cp2k_finalize();
    pub fn cp2k_finalize_without_mpi();
    // MPI-aware initialization (checks if MPI already initialized)
    pub fn cp2k_init_with_mpi_check() -> c_int;
    pub fn cp2k_finalize_with_mpi_check() -> c_int;
    #[allow(dead_code)]
    pub fn cp2k_create_force_env(
        new_force_env: *mut force_env_t,
        input_file_path: *const c_char,
        output_file_path: *const c_char,
    );
    #[allow(dead_code)]
    pub fn cp2k_create_force_env_comm(
        new_force_env: *mut force_env_t,
        input_file_path: *const c_char,
        output_file_path: *const c_char,
        mpi_comm: c_int,
    );
    pub fn cp2k_destroy_force_env(force_env: force_env_t);
    pub fn cp2k_set_positions(force_env: force_env_t, new_pos: *const c_double, n_el: c_int);
    pub fn cp2k_set_velocities(force_env: force_env_t, new_vel: *const c_double, n_el: c_int);
    pub fn cp2k_set_cell(force_env: force_env_t, new_cell: *const c_double);
    pub fn cp2k_get_result(
        force_env: force_env_t,
        description: *const c_char,
        result: *mut c_double,
        n_el: c_int,
    );
    pub fn cp2k_get_natom(force_env: force_env_t, natom: *mut c_int);
    pub fn cp2k_get_nparticle(force_env: force_env_t, nparticle: *mut c_int);
    pub fn cp2k_get_positions(force_env: force_env_t, pos: *mut c_double, n_el: c_int);
    pub fn cp2k_get_forces(force_env: force_env_t, force: *mut c_double, n_el: c_int);
    pub fn cp2k_get_potential_energy(force_env: force_env_t, e_pot: *mut c_double);
    pub fn cp2k_get_cell(force_env: force_env_t, cell: *mut c_double);
    pub fn cp2k_get_qmmm_cell(force_env: force_env_t, cell: *mut c_double);
    pub fn cp2k_calc_energy_force(force_env: force_env_t);
    pub fn cp2k_calc_energy(force_env: force_env_t);
    pub fn cp2k_run_input(input_file_path: *const c_char, output_file_path: *const c_char);
    #[allow(dead_code)]
    pub fn cp2k_run_input_comm(
        input_file_path: *const c_char,
        output_file_path: *const c_char,
        mpi_comm: c_int,
    );
    #[allow(dead_code)]
    pub fn cp2k_transport_set_callback(force_env: force_env_t, func: Option<ExtMethodCallbackFPtr>);
    pub fn cp2k_active_space_get_mo_count(force_env: force_env_t) -> c_int;
    pub fn cp2k_active_space_get_fock_sub(
        force_env: force_env_t,
        buf: *mut c_double,
        buf_len: c_long,
    ) -> c_long;
    pub fn cp2k_active_space_get_eri_nze_count(force_env: force_env_t) -> c_long;
    pub fn cp2k_active_space_get_eri(
        force_env: force_env_t,
        buf_coords: *mut c_int,
        buf_coords_len: c_long,
        buf_values: *mut c_double,
        buf_values_len: c_long,
    ) -> c_int;
}