LMU/musrfit
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added ZF, LF geometry, dynamic approximation width/hopp << 1.

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suter_a 2025-05-27 15:59:58 +02:00
parent d1f025a8c2
commit 91a45cad90
1 changed files with 102 additions and 20 deletions
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122
src/external/LF_GL/main.cpp vendored
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@ -13,10 +13,12 @@
void lf_gl_syntax()
{
std::cout << std::endl;
std::cout << "usage lg_gl [-p field width hopp [-t tmax] -g [1|0] -o flnOut] | [-h]" << std::endl;
std::cout << "usage lg_gl [[-p field width hopp | -a width hopp] [-t tmax] -g [1|0] -o flnOut] | [-h]" << std::endl;
std::cout << " -p: field in (G)" << std::endl;
std::cout << " width in (1/us)" << std::endl;
std::cout << " hopp in (1/us)" << std::endl;
std::cout << " -a: width in (1/us)" << std::endl;
std::cout << " hopp in (1/us)" << std::endl;
std::cout << " -t: tmax in (us). Default: tmax=10 (us)." << std::endl;
std::cout << " -g: 1=Gaussian LF data, 0=Gaussian averaged -> Lorentz LF data" << std::endl;
std::cout << " -o: flnOut = output file name." << std::endl;
@ -25,11 +27,45 @@ void lf_gl_syntax()
}
// ----------------------------------------------------------------------------
int lf_gl_write(const std::string fln, const bool gaussian_only, const std::vector<double> &param,
/**
* <p>ZF Approximation for dynamic (LF geometry).
* Gaussian approximation: Abragam function, A. Yaouanc and P. Dalmas, p. 123, Eq. (6.62)
* Lorentzian approximation: A. Yaouanc and P. Dalmas, p. 130, Eq. (6.89)
*
* @param gaussian if true, Gaussian approximation, otherwise Lorentzian
* @param param [0]: field = 0, [1]: width (1/us), [2]: hopp (1/us)
* @param tmax calculate upto tmax
* @param tt time vector
* @param pol polarization vector
*/
void lf_zf_approx(const bool gaussian, const std::vector<double> &param,
const double tmax, std::vector<double> &tt, std::vector<double> &pol)
{
tt.clear();
pol.clear();
double t=0, dval;
do {
tt.push_back(t);
t += 0.001;
if (gaussian) {
dval = exp(-2.0*pow(param[1]/param[2], 2.0)*(exp(-param[2]*t)-1.0+param[2]*t));
} else {
dval = exp(-sqrt(4.0*pow(param[1]/param[2], 2.0)*(exp(-param[2]*t)-1.0+param[2]*t)));
}
pol.push_back(dval);
} while (t <= tmax);
}
// ----------------------------------------------------------------------------
int lf_gl_write(const std::string fln, const bool zf_approx,
const bool gaussian_only,
const std::vector<double> &param,
const std::vector<double> &tt, const std::vector<double> &pol)
{
std::ofstream fout(fln, std::ofstream::out);
if (zf_approx)
fout << "# ZF Approximation." << std::endl;
if (gaussian_only)
fout << "# Gaussian only" << std::endl;
else
@ -50,9 +86,10 @@ int main(int argc, char *argv[])
std::vector<double> param{0.0, 0.0, 0.0};
double tmax{10.0};
bool gaussian_only = false;
bool zf_approx = false;
std::string flnOut="";
if (argc < 9) {
if (argc < 8) {
lf_gl_syntax();
return 0;
}
@ -62,7 +99,7 @@ int main(int argc, char *argv[])
if (!strcmp(argv[i], "-p")) {
if (i+3 >= argc) {
std::cout << std::endl;
std::cout << "**ERROR** in handling parameters. Not enough input present." << std::endl;
std::cout << "**ERROR** in handling parameters '-p'. Not enough input present." << std::endl;
lf_gl_syntax();
return 1;
}
@ -112,6 +149,46 @@ int main(int argc, char *argv[])
}
param[2] = dval;
i += 3;
} else if (!strcmp(argv[i], "-a")) {
if (i+2 >= argc) {
std::cout << std::endl;
std::cout << "**ERROR** in handling parameters for '-a'. Not enough input present." << std::endl;
lf_gl_syntax();
return 1;
}
param[0] = 0; // ZF approximation
try {
dval = std::stod(argv[i+1], &pos);
} catch (...) {
std::cout << std::endl;
std::cout << "**ERROR** in handling of width." << std::endl;
lf_gl_syntax();
return 1;
}
if (pos != strlen(argv[i+1])) {
std::cout << std::endl;
std::cout << "**ERROR** in handling of field: '" << argv[i+1] << "'" << std::endl;
lf_gl_syntax();
return 1;
}
param[1] = dval;
try {
dval = std::stod(argv[i+2], &pos);
} catch (...) {
std::cout << std::endl;
std::cout << "**ERROR** in handling of hopp." << std::endl;
lf_gl_syntax();
return 1;
}
if (pos != strlen(argv[i+2])) {
std::cout << std::endl;
std::cout << "**ERROR** in handling of field: '" << argv[i+1] << "'" << std::endl;
lf_gl_syntax();
return 1;
}
param[2] = dval;
i += 2;
zf_approx = true;
} else if (!strcmp(argv[i], "-t")) {
if (i+1 >= argc) {
std::cout << std::endl;
@ -176,29 +253,34 @@ int main(int argc, char *argv[])
std::cout << "Gaussian LF only" << std::endl;
else
std::cout << "Gaussian averaged -> Lorentz LF" << std::endl;
std::cout << "ZF Approx: " << zf_approx << std::endl;
std::cout << "flnOut: " << flnOut << std::endl;
std::vector<double> tt;
std::vector<double> pol;
if (gaussian_only) {
PGKT_LF gkt_lf(param, tmax);
if (!gkt_lf.IsValid()) {
std::cout << "**ERROR** in Gaussian LF calculation" << std::endl;
return 2;
if (zf_approx) {
lf_zf_approx(gaussian_only, param, tmax, tt, pol);
} else { // full calculation
if (gaussian_only) {
PGKT_LF gkt_lf(param, tmax);
if (!gkt_lf.IsValid()) {
std::cout << "**ERROR** in Gaussian LF calculation" << std::endl;
return 2;
}
tt = gkt_lf.GetTime();
pol = gkt_lf.GetPol();
} else {
PLGKT_LF lgkt_lf(param, tmax);
if (!lgkt_lf.IsValid()) {
std::cout << "**ERROR** in Gaussian/Lorentzian LF calculation" << std::endl;
return 2;
}
tt = lgkt_lf.GetTime();
pol = lgkt_lf.GetPol();
}
tt = gkt_lf.GetTime();
pol = gkt_lf.GetPol();
} else {
PLGKT_LF lgkt_lf(param, tmax);
if (!lgkt_lf.IsValid()) {
std::cout << "**ERROR** in Gaussian/Lorentzian LF calculation" << std::endl;
return 2;
}
tt = lgkt_lf.GetTime();
pol = lgkt_lf.GetPol();
}
lf_gl_write(flnOut, gaussian_only, param, tt, pol);
lf_gl_write(flnOut, zf_approx, gaussian_only, param, tt, pol);
return 0;
}