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funkalicious 0.1
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funkalicious 0.1
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#include <libpostproc/lp_wavefunction.h>#include <libdotcode/dotcode_wavefunction.h>
Include dependency graph for wavefunction_simple_operations.h: This graph shows which files directly or indirectly include this file:Go to the source code of this file.
Functions | |
| double | dotcode_wavefunction_get_percentage_in_band (const struct wavefunction *wf, int band) |
| void | dotcode_wavefunction_integrate_sum (const struct wavefunction *b, void(*f)(double x, double y, double z, double *re, double *im, void *privdat), const struct wavefunction *a, double *value_re, double *value_im, void *privdat) |
| void | dotcode_wavefunction_integrate_sum_1 (const struct wavefunction *b, void(*f)(double x, double y, double z, double *re, double *im, void *privdat), const struct wavefunction *a, double *value, void *privdat) |
| void | dotcode_wavefunction_integrate_sum_parallel (const struct wavefunction *b, void(*f)(double x, double y, double z, double *re, double *im, void *privdat), const struct wavefunction *a, double *value_re, double *value_im, void **privdat) |
| void | dotcode_wavefunction_integrate_sum_parallel_1 (const struct wavefunction *b, void(*f)(double x, double y, double z, double *re, double *im, void *privdat), const struct wavefunction *a, double *value, void **privdat) |
| double dotcode_wavefunction_get_percentage_in_band | ( | const struct wavefunction * | wf, |
| int | band | ||
| ) |
Performs very simple operations on dotcode wavefunctions.
Copyright (C) 2011 Joseph Pingenot
This program is free software: you can redistribute it and/or modify it under the terms of the GNU Affero General Public License as published by the Free Software Foundation, either version 3 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 Affero General Public License for more details.
You should have received a copy of the GNU Affero General Public License along with this program. If not, see <http://www.gnu.org/licenses/>.Gets the percentage of the wavefunction that is in the band (range is [0, 1])
| wf | pointer to the wavefunction |
| band | the band to examine |
Performs very simple operations on dotcode wavefunctions.
Copyright (C) 2011 Joseph Pingenot
This program is free software: you can redistribute it and/or modify it under the terms of the GNU Affero General Public License as published by the Free Software Foundation, either version 3 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 Affero General Public License for more details.
You should have received a copy of the GNU Affero General Public License along with this program. If not, see <http://www.gnu.org/licenses/>.
Definition at line 27 of file wavefunction_simple_operations.c.
References density_integrate_sum_parallel(), dotcode_wavefunction_get_density_in_band(), and free_density().
Referenced by main().
{
struct density* d = dotcode_wavefunction_get_density_in_band(wf, band);
if(d == NULL) return nan("NaN");
/*d contains an implicit dx*dy*dz; remove this.*/
//density_mul_by_const(d, 1.0/(wf->dx[0]*wf->dx[1]*wf->dx[1]));
//double val = density_integrate_spline(NULL, NULL, NULL, 1e-16, 1e-10, d, NULL, NULL);
double val = density_integrate_sum_parallel(d, NULL, NULL);
free_density(d);
return val;
}
Here is the call graph for this function: Here is the caller graph for this function:| void dotcode_wavefunction_integrate_sum | ( | const struct wavefunction * | b, |
| void(*)(double x, double y, double z, double *re, double *im, void *privdat) | f, | ||
| const struct wavefunction * | a, | ||
| double * | value_re, | ||
| double * | value_im, | ||
| void * | privdat | ||
| ) |
Calculates product of two real-valued wavefunctions and a complex-valued callback f, <b|f|a>, using a cheesy summation (not only is the summation itself cheesy, but this method of doing it is cheesy. But seems to work.)
| b | wavefunction b |
| f | real-valued callback: accepts x, y, z, pointers to real and imaginary value of f at this point, and private data |
| a | wavefunction a |
| value_re | real value of the integral |
| value_im | imaginary value of the integral |
| privdat | private data to be passed to f when it's called |
Definition at line 38 of file wavefunction_simple_operations.c.
References wavefunction::bands, wavefunction::dx, get_wavefunction_storage_c_(), and wavefunction::N.
Referenced by dotcode_wavefunction_integrate_sum_1(), and main().
{
double f_re, f_im, re, im;
int x, y, z, band;
double sum_re = 0;
double sum_im = 0;
for(z=0; z<a->N[2]; ++z) {
for(y=0; y<a->N[1]; ++y) {
for(x=0; x<a->N[0]; ++x) {
for(band=0; band<a->bands; ++band) {
if(f != NULL) {
f((x-a->N[0]/2)*a->dx[0], (y-a->N[1]/2)*a->dx[1], (z-a->N[2]/2)*a->dx[2], &f_re, &f_im, privdat);
re = f_re * *get_wavefunction_storage_c_(x, y, z, 0, band, a)
+ f_im * *get_wavefunction_storage_c_(x, y, z, 1, band, a);
im = f_re * *get_wavefunction_storage_c_(x, y, z, 1, band, a)
- f_im * *get_wavefunction_storage_c_(x, y, z, 0, band, a);
}else{
re = *get_wavefunction_storage_c_(x, y, z, 0, band, a);
im = *get_wavefunction_storage_c_(x, y, z, 1, band, a);
}
sum_re += *get_wavefunction_storage_c_(x, y, z, 0, band, b) * re
+ *get_wavefunction_storage_c_(x, y, z, 1, band, b) * im;
sum_im += *get_wavefunction_storage_c_(x, y, z, 0, band, b) * im
- *get_wavefunction_storage_c_(x, y, z, 1, band, b) * re;
}
}
}
}
*value_re = sum_re;
*value_im = sum_im;
}
Here is the call graph for this function: Here is the caller graph for this function:| void dotcode_wavefunction_integrate_sum_1 | ( | const struct wavefunction * | b, |
| void(*)(double x, double y, double z, double *re, double *im, void *privdat) | f, | ||
| const struct wavefunction * | a, | ||
| double * | value, | ||
| void * | privdat | ||
| ) |
Calculates product of two real-valued wavefunctions and a complex-valued callback f, <b|f|a>, using a cheesy summation (not only is the summation itself cheesy, but this method of doing it is cheesy. But seems to work.)
| b | wavefunction b |
| f | real-valued callback: accepts x, y, z, pointers to real and imaginary value of f at this point, and private data |
| a | wavefunction a |
| value | pointer to a two-element double array, value[0] is the real value of the integral and value[1] is the imaginary value |
| privdat | private data to be passed to f when it's called |
Definition at line 68 of file wavefunction_simple_operations.c.
References dotcode_wavefunction_integrate_sum().
{
dotcode_wavefunction_integrate_sum(b, f, a, &value[0], &value[1], privdat);
}
Here is the call graph for this function:| void dotcode_wavefunction_integrate_sum_parallel | ( | const struct wavefunction * | b, |
| void(*)(double x, double y, double z, double *re, double *im, void *privdat) | f, | ||
| const struct wavefunction * | a, | ||
| double * | value_re, | ||
| double * | value_im, | ||
| void ** | privdat | ||
| ) |
Parallelized: calculates product of two real-valued wavefunctions and a complex-valued callback f, <b|f|a>, using a cheesy summation (not only is the summation itself cheesy, but this method of doing it is cheesy. But seems to work.)
| b | wavefunction b |
| f | real-valued callback: accepts x, y, z, pointers to real and imaginary value of f at this point, and private data |
| a | wavefunction a |
| value_re | real value of the integral |
| value_im | imaginary value of the integral |
| privdat | array private data to be passed to f when it's called (if NULL, NULL will be passed to f) |
Definition at line 72 of file wavefunction_simple_operations.c.
References wavefunction::bands, wavefunction::dx, get_wavefunction_storage_c_(), and wavefunction::N.
Referenced by dotcode_wavefunction_integrate_sum_parallel_1(), and main().
{
double f_re, f_im, re, im;
int x, y, z, band;
double sum_re = 0;
double sum_im = 0;
#ifdef OPENMP
#pragma omp parallel for private(x, y, z, band, f_re, f_im, re, im) reduction(+:sum_re,sum_im)
#endif
for(z=0; z<a->N[2]; ++z) {
for(y=0; y<a->N[1]; ++y) {
for(x=0; x<a->N[0]; ++x) {
for(band=0; band<a->bands; ++band) {
if(f != NULL) {
if(privdat != NULL) {
f((x-a->N[0]/2)*a->dx[0], (y-a->N[1]/2)*a->dx[1], (z-a->N[2]/2)*a->dx[2], &f_re, &f_im, privdat[
#ifdef OPENMP
omp_get_thread_num()
#else
0
#endif
]);
}else{
f((x-a->N[0]/2)*a->dx[0], (y-a->N[1]/2)*a->dx[1], (z-a->N[2]/2)*a->dx[2], &f_re, &f_im, NULL);
}
re = f_re * *get_wavefunction_storage_c_(x, y, z, 0, band, a)
+ f_im * *get_wavefunction_storage_c_(x, y, z, 1, band, a);
im = f_re * *get_wavefunction_storage_c_(x, y, z, 1, band, a)
- f_im * *get_wavefunction_storage_c_(x, y, z, 0, band, a);
}else{
re = *get_wavefunction_storage_c_(x, y, z, 0, band, a);
im = *get_wavefunction_storage_c_(x, y, z, 1, band, a);
}
sum_re += *get_wavefunction_storage_c_(x, y, z, 0, band, b) * re
+ *get_wavefunction_storage_c_(x, y, z, 1, band, b) * im;
sum_im += *get_wavefunction_storage_c_(x, y, z, 0, band, b) * im
- *get_wavefunction_storage_c_(x, y, z, 1, band, b) * re;
}
}
}
}
*value_re = sum_re;
*value_im = sum_im;
}
Here is the call graph for this function: Here is the caller graph for this function:| void dotcode_wavefunction_integrate_sum_parallel_1 | ( | const struct wavefunction * | b, |
| void(*)(double x, double y, double z, double *re, double *im, void *privdat) | f, | ||
| const struct wavefunction * | a, | ||
| double * | value, | ||
| void ** | privdat | ||
| ) |
Parallelized: calculates product of two real-valued wavefunctions and a complex-valued callback f, <b|f|a>, using a cheesy summation (not only is the summation itself cheesy, but this method of doing it is cheesy. But seems to work.)
| b | wavefunction b |
| f | real-valued callback: accepts x, y, z, pointers to real and imaginary value of f at this point, and private data |
| a | wavefunction a |
| value | pointer to a two-element double array, value[0] is the real value of the integral and value[1] is the imaginary value |
| privdat | array private data to be passed to f when it's called (if NULL, NULL will be passed to f) |
Definition at line 115 of file wavefunction_simple_operations.c.
References dotcode_wavefunction_integrate_sum_parallel().
{
dotcode_wavefunction_integrate_sum_parallel(b, f, a, &value[0], &value[1], privdat);
}
Here is the call graph for this function:
1.7.3 