-
Notifications
You must be signed in to change notification settings - Fork 2
/
cpff.h
54 lines (46 loc) · 3.1 KB
/
cpff.h
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
/*****************************************************************************
* This file is part of the CapacMD program. *
* Copyright (C) 2015 Xin Li <lixin.reco@gmail.com> *
* *
* Filename: cpff.h *
* Function: capacitance-polarizability force field *
* Version: 1.0 *
* Updated: 2015-Jun-30 *
* License: GNU Public License, version 2 *
* *
* This program is free software; you can redistribute it and/or modify *
* it under the terms of the GNU General Public License as published by *
* the Free Software Foundation; either version 2 of the License, or *
* (at your option) any later version. *
* *
* This program is distributed in the hope that it will be useful, *
* but WITHOUT ANY WARRANTY; without even the implied warranty of *
* MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the *
* GNU General Public License for more details. *
* *
* You should have received a copy of the GNU General Public License along *
* with this program; if not, write to the Free Software Foundation, Inc., *
* 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA. *
*****************************************************************************/
//===========================================================
// constructs the CPIM external field and potential, vec_ext
//===========================================================
void mpi_cpff_vec_ext(Task *p_task, Metal* p_metal, RunSet* p_runset,
Atom_Info* atom_info, Topol *p_topol,
System *p_system, int my_id);
//==================================================
// constructs the CPIM relay matrix
//==================================================
void mpi_cpff_mat_relay_COO(Task *p_task, Metal *p_metal, System *p_system, double rCut2,
int my_id, int num_procs, long int *p_count_nnz);
//=======================
// calculate CPIM forces
//=======================
void mpi_cpff_force(Task *p_task, Metal *p_metal, RunSet *p_runset,
System *p_system, double* vec_pq,
int nAtoms, Atom_Info* atom_info, int my_id);
//====================================================
// evaluate CPIM energies from matrices and vectors
//====================================================
void eval_cpff_pot(int n_mat, int n_NPs, double** mat_relay, double* vec_ext, double* vec_pq,
double* potential);