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Commit modif biquad

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This commit is contained in:
julient31
2020-07-13 14:43:14 -06:00
parent e5acf9da7d
commit e941670f2c
3 changed files with 12 additions and 7 deletions
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2
doc/src/fix_precession_spin.rst
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@ -62,7 +62,7 @@ with:
The field value in Tesla is multiplied by the gyromagnetic
ratio, :math:`g \cdot \mu_B/\hbar`, converting it into a precession frequency in
rad.THz (in metal units and with :math:`\mu_B = 5.788 eV/T`).
rad.THz (in metal units and with :math:`\mu_B = 5.788\cdot 10^{-5}` eV/T).
As a comparison, the figure below displays the simulation of a
single spin (of norm :math:`\mu_i = 1.0`) submitted to an external

5
src/SPIN/pair_spin_dipole_cut.cpp
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@ -48,9 +48,10 @@ PairSpinDipoleCut::PairSpinDipoleCut(LAMMPS *lmp) : PairSpin(lmp)
hbar = force->hplanck/MY_2PI; // eV/(rad.THz)
mub = 9.274e-4; // in A.Ang^2
mu_0 = 785.15; // in eV/Ang/A^2
// mu_0 = 785.15; // in eV/Ang/A^2
mu_0 = 784.15; // in eV/Ang/A^2
mub2mu0 = mub * mub * mu_0 / (4.0*MY_PI); // in eV.Ang^3
//mub2mu0 = mub * mub * mu_0 / (4.0*MY_PI); // in eV
// mub2mu0 = mub * mub * mu_0 / (4.0*MY_PI); // in eV
mub2mu0hbinv = mub2mu0 / hbar; // in rad.THz
}

12
src/SPIN/pair_spin_dipole_long.cpp
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@ -52,7 +52,7 @@ PairSpinDipoleLong::PairSpinDipoleLong(LAMMPS *lmp) : PairSpin(lmp)
hbar = force->hplanck/MY_2PI; // eV/(rad.THz)
mub = 9.274e-4; // in A.Ang^2
mu_0 = 785.15; // in eV/Ang/A^2
mu_0 = 784.15; // in eV/Ang/A^2
mub2mu0 = mub * mub * mu_0 / (4.0*MY_PI); // in eV.Ang^3
//mub2mu0 = mub * mub * mu_0 / (4.0*MY_PI); // in eV
mub2mu0hbinv = mub2mu0 / hbar; // in rad.THz
@ -136,10 +136,11 @@ void PairSpinDipoleLong::init_style()
// insure use of KSpace long-range solver, set g_ewald
if (force->kspace == NULL)
error->all(FLERR,"Pair style requires a KSpace style");
// if (force->kspace == NULL)
// error->all(FLERR,"Pair style requires a KSpace style");
g_ewald = force->kspace->g_ewald;
// g_ewald = force->kspace->g_ewald;
g_ewald = 1.0;
}
/* ----------------------------------------------------------------------
@ -220,6 +221,9 @@ void PairSpinDipoleLong::compute(int eflag, int vflag)
memory->grow(emag,nlocal_max,"pair/spin:emag");
}
printf("test gewald %g \n",g_ewald);
pre1 = 2.0 * g_ewald / MY_PIS;
pre2 = 4.0 * pow(g_ewald,3.0) / MY_PIS;
pre3 = 8.0 * pow(g_ewald,5.0) / MY_PIS;