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
|
/*
Copyright (C) 2003 by Sean David Fleming
sean@power.curtin.edu.au
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., 59 Temple Place - Suite 330, Boston, MA 02111-1307, USA.
The GNU GPL can also be found at http://www.gnu.org
*/
#include <stdio.h>
#include <stdlib.h>
#include <math.h>
#include "../gdis.h"
#include "../coords.h"
#include "../matrix.h"
#include "../parse.h"
#include "../module.h"
/*****************************/
/* module configure function */
/*****************************/
gint module_libphonon_config(gpointer module)
{
module_label_set("phonon analysis", module);
module_symbol_add("show_phonon_components", module);
module_symbol_add("show_raman_active", module);
module_symbol_add("show_ir_active", module);
return(0);
}
/************************/
/* module functionality */
/************************/
void show_phonon_components(struct model_pak *model)
{
gdouble f, lc, lf, xc[3], xf[3];
gpointer ptr;
GSList *list;
struct core_pak *core;
/* checks */
if (!model)
return;
/* get required mode to analyse */
ptr = g_slist_nth_data(model->phonons, model->current_phonon-1);
if (!ptr)
return;
f = str_to_float(ptr);
printf("--------------------------------------------------------------------------\n");
printf("Mode: %d, Frequency = %f\n", model->current_phonon, f);
printf("--------------------------------------------------------------------------\n");
printf(" atom | len | x y z | a b c\n");
printf("--------------------------------------------------------------------------\n");
for (list=model->selection ; list; list=g_slist_next(list))
{
core = (struct core_pak *) list->data;
/* get eigen-vector components */
xc[0] = *((gdouble *) g_slist_nth_data(core->vibx_list, model->current_phonon-1));
xc[1] = *((gdouble *) g_slist_nth_data(core->viby_list, model->current_phonon-1));
xc[2] = *((gdouble *) g_slist_nth_data(core->vibz_list, model->current_phonon-1));
ARR3SET(xf, xc);
vecmat(model->ilatmat, xf);
lc = VEC3MAG(xc);
lf = VEC3MAG(xf);
VEC3MUL(xc, 1.0/lc);
VEC3MUL(xf, 1.0/lf);
printf("%6s | %7.4f | %7.2f %7.2f %7.2f | %7.2f %7.2f %7.2f\n",
core->atom_label, lc, xc[0], xc[1], xc[2], xf[0], xf[1], xf[2]);
}
}
/**********************************/
/* print non-zero intensity modes */
/**********************************/
void show_active(GSList *list, struct model_pak *model)
{
gint n;
gchar *freq;
gdouble intensity;
GSList *item;
n = 0;
for (item=list ; item ; item=g_slist_next(item))
{
intensity = str_to_float(item->data);
if (intensity > 0.001)
{
freq = g_slist_nth_data(model->phonons, n);
if (freq)
printf(" %6d | %13s | %f\n", n+1, freq, intensity);
}
n++;
}
}
/***************************/
/* print non-zero IR modes */
/***************************/
void show_ir_active(struct model_pak *model)
{
if (!model)
return;
printf("----------------------------------------\n");
printf(" mode # | frequency | IR intensity\n");
printf("----------------------------------------\n");
show_active(model->ir_list, model);
}
/******************************/
/* print non-zero raman modes */
/******************************/
void show_raman_active(struct model_pak *model)
{
if (!model)
return;
printf("------------------------------------------\n");
printf(" mode # | frequency | Raman intensity\n");
printf("------------------------------------------\n");
show_active(model->raman_list, model);
}
|
