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https://github.com/TREX-CoE/qmc-lttc.git
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65 lines
1.1 KiB
C
65 lines
1.1 KiB
C
#include <math.h>
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#include <stdio.h>
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double potential(double *r, const int l) {
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double pot;
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pot = 0.0;
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for (int i = 0; i < l; ++i) {
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pot += r[i] * r[i];
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}
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if (pot > 0.0) {
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return -1.0 / sqrt(pot);
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}
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return 1e6;
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}
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double psi(double a, double *r, const int l) {
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double psival, rnorm;
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psival = 0.0;
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rnorm = 0.0;
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for (int i = 0; i < l; ++i) {
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rnorm += r[i]*r[i];
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}
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rnorm = sqrt(rnorm);
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psival = exp(-a * rnorm);
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return psival;
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}
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double kinetic(double a, double *r, const int l) {
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double rnorm;
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rnorm = 0.0;
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for (int i = 0; i < l; ++i) {
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rnorm += r[i]*r[i];
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}
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rnorm = sqrt(rnorm);
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return a * (1 / rnorm - 0.5 * a);
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}
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double e_loc(double a, double *r, const int l) {
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return kinetic(a, r, l) + potential(r, l);
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}
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void drift(double a, double *r, double *d, const int l) {
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double rnorm, fact;
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rnorm = 0.0;
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for (int i = 0; i < l; ++i) {
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rnorm += r[i]*r[i];
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}
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rnorm = sqrt(rnorm);
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fact = -a / rnorm;
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for (int i = 0; i < l; ++i) {
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d[i] = r[i] * fact;
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}
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}
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