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Commit JT 100318

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- correction forces ewald_dipole
- correction mag. dipolar energy
This commit is contained in:
julient31
2018-10-03 10:23:58 -06:00
parent 19aaf294e5
commit a745a0aed0
7 changed files with 37 additions and 78 deletions
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4
examples/SPIN/pppm_spin/in.spin.ewald_spin
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@ -44,7 +44,7 @@ fix 2 all langevin/spin 0.0 0.0 21
#fix 3 all nve/spin lattice yes
fix 3 all nve/spin lattice no
timestep 0.0001
timestep 0.001
compute out_mag all compute/spin
@ -65,4 +65,4 @@ compute outsp all property/atom spx spy spz sp fmx fmy fmz
dump 100 all custom 1 dump_cobalt_hcp.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3]
#run 20000
run 1
run 1000

12
src/KSPACE/ewald_dipole.cpp
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@ -449,16 +449,9 @@ void EwaldDipole::compute(int eflag, int vflag)
exprl = cs[kx][0][i]*cypz - sn[kx][0][i]*sypz;
expim = sn[kx][0][i]*cypz + cs[kx][0][i]*sypz;
// mu dot k product
//muik = mu[i][0]*kx + mu[i][1]*ky + mu[i][2]*kz;
// taking im of struct_fact x exp(i*k*ri) (for force calc.)
partial = (muk[k][i])*(expim*sfacrl_all[k] + exprl*sfacim_all[k]);
//partial = (muk[k][i])*(expim*sfacrl_all[k] - exprl*sfacim_all[k]);
//partial = muik * (expim*sfacrl_all[k] + exprl*sfacim_all[k]);
partial = (muk[k][i])*(expim*sfacrl_all[k] - exprl*sfacim_all[k]);
ek[i][0] += partial * eg[k][0];
ek[i][1] += partial * eg[k][1];
ek[i][2] += partial * eg[k][2];
@ -500,9 +493,6 @@ void EwaldDipole::compute(int eflag, int vflag)
f[i][0] += muscale * ek[i][0];
f[i][1] += muscale * ek[i][1];
if (slabflag != 2) f[i][2] += muscale * ek[i][2];
//f[i][0] -= muscale * ek[i][0];
//f[i][1] -= muscale * ek[i][1];
//if (slabflag != 2) f[i][2] -= muscale * ek[i][2];
t[i][0] += -mu[i][1]*tk[i][2] + mu[i][2]*tk[i][1];
t[i][1] += -mu[i][2]*tk[i][0] + mu[i][0]*tk[i][2];
if (slabflag != 2) t[i][2] += -mu[i][0]*tk[i][1] + mu[i][1]*tk[i][0];

66
src/KSPACE/ewald_dipole_spin.cpp
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@ -51,9 +51,12 @@ EwaldDipoleSpin::EwaldDipoleSpin(LAMMPS *lmp, int narg, char **arg) :
spinflag = 1;
hbar = force->hplanck/MY_2PI; // eV/(rad.THz)
mub = 5.78901e-5; // in eV/T
mu_0 = 1.2566370614e-6; // in T.m/A
mub2mu0 = mub * mub * mu_0 / (4.0*MY_PI); // in eV
//mub = 5.78901e-5; // in eV/T
//mu_0 = 1.2566370614e-6; // in T.m/A
mub = 9.274e-4; // in A.Ang^2
mu_0 = 785.15; // 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
}
@ -61,12 +64,7 @@ EwaldDipoleSpin::EwaldDipoleSpin(LAMMPS *lmp, int narg, char **arg) :
free all memory
------------------------------------------------------------------------- */
EwaldDipoleSpin::~EwaldDipoleSpin()
{
//memory->destroy(muk);
//memory->destroy(tk);
//memory->destroy(vc);
}
EwaldDipoleSpin::~EwaldDipoleSpin() {}
/* ----------------------------------------------------------------------
called once before run
@ -81,12 +79,7 @@ void EwaldDipoleSpin::init()
// error check
//dipoleflag = atom->mu?1:0;
spinflag = atom->sp?1:0;
//qsum_qsq(0); // q[i] might not be declared ?
//if (dipoleflag && q2)
// error->all(FLERR,"Cannot (yet) use charges with Kspace style EwaldDipoleSpin");
triclinic_check();
@ -100,7 +93,6 @@ void EwaldDipoleSpin::init()
error->all(FLERR,"Cannot use EwaldDipoleSpin with 2d simulation");
if (!atom->sp) error->all(FLERR,"Kspace style requires atom attribute sp");
//if (!atom->q_flag) error->all(FLERR,"Kspace style requires atom attribute q");
if ((spinflag && strcmp(update->unit_style,"metal")) != 0)
error->all(FLERR,"'metal' units have to be used with spins");
@ -134,7 +126,6 @@ void EwaldDipoleSpin::init()
scale = 1.0;
qqrd2e = force->qqrd2e;
//musum_musq();
spsum_musq();
natoms_original = atom->natoms;
@ -343,23 +334,6 @@ void EwaldDipoleSpin::setup()
coeffs();
}
/* ----------------------------------------------------------------------
compute dipole RMS accuracy for a dimension
------------------------------------------------------------------------- */
//double EwaldDipoleSpin::rms_dipole(int km, double prd, bigint natoms)
//{
// if (natoms == 0) natoms = 1; // avoid division by zero
//
// // error from eq.(46), Wang et al., JCP 115, 6351 (2001)
//
// double value = 8*MY_PI*mu2*g_ewald/volume *
// sqrt(2*MY_PI*km*km*km/(15.0*natoms)) *
// exp(-MY_PI*MY_PI*km*km/(g_ewald*g_ewald*prd*prd));
//
// return value;
//}
/* ----------------------------------------------------------------------
compute the EwaldDipoleSpin long-range force, energy, virial
------------------------------------------------------------------------- */
@ -379,7 +353,6 @@ void EwaldDipoleSpin::compute(int eflag, int vflag)
// if atom count has changed, update qsum and qsqsum
if (atom->natoms != natoms_original) {
//musum_musq();
spsum_musq();
natoms_original = atom->natoms;
}
@ -421,8 +394,6 @@ void EwaldDipoleSpin::compute(int eflag, int vflag)
double **f = atom->f;
double **fm_long = atom->fm_long;
double **t = atom->torque;
//double **mu = atom->mu;
double **sp = atom->sp;
int nlocal = atom->nlocal;
@ -456,7 +427,7 @@ void EwaldDipoleSpin::compute(int eflag, int vflag)
// taking im of struct_fact x exp(i*k*ri) (for force calc.)
partial = (muk[k][i])*(expim*sfacrl_all[k] + exprl*sfacim_all[k]);
partial = (muk[k][i])*(expim*sfacrl_all[k] - exprl*sfacim_all[k]);
ek[i][0] += partial*eg[k][0];
ek[i][1] += partial*eg[k][1];
ek[i][2] += partial*eg[k][2];
@ -498,10 +469,6 @@ void EwaldDipoleSpin::compute(int eflag, int vflag)
const double spscale = mub2mu0 * scale;
const double spscale2 = mub2mu0hbinv * scale;
//const double muscale = qqrd2e * scale;
printf("test ek: %g %g %g \n",ek[0][0],ek[0][1],ek[0][2]);
printf("test tk: %g %g %g \n",tk[0][0],tk[0][1],tk[0][2]);
for (i = 0; i < nlocal; i++) {
f[i][0] += spscale * ek[i][0];
@ -512,8 +479,8 @@ void EwaldDipoleSpin::compute(int eflag, int vflag)
if (slabflag != 2) fm_long[i][2] += spscale2 * tk[i][3];
}
printf("test f_l: %g %g %g \n",f[0][0],f[0][1],f[0][2]);
printf("test fm_l: %g %g %g \n",fm_long[0][0],fm_long[0][1],fm_long[0][2]);
//printf("test f_l: %g %g %g \n",f[0][0],f[0][1],f[0][2]);
//printf("test fm_l: %g %g %g \n",fm_long[0][0],fm_long[0][1],fm_long[0][2]);
// sum global energy across Kspace vevs and add in volume-dependent term
// taking the re-part of struct_fact_i x struct_fact_j
@ -573,11 +540,9 @@ void EwaldDipoleSpin::eik_dot_r()
int i,k,l,m,n,ic;
double cstr1,sstr1,cstr2,sstr2,cstr3,sstr3,cstr4,sstr4;
double sqk,clpm,slpm;
//double mux, muy, muz;
double spx, spy, spz, spi;
double **x = atom->x;
//double **mu = atom->mu;
double **sp = atom->sp;
int nlocal = atom->nlocal;
@ -607,7 +572,6 @@ void EwaldDipoleSpin::eik_dot_r()
cs[-1][ic][i] = cs[1][ic][i];
sn[-1][ic][i] = -sn[1][ic][i];
spi = sp[i][ic]*sp[i][3];
//muk[n][i] = (mu[i][ic]*unitk[ic]);
muk[n][i] = (spi*unitk[ic]);
cstr1 += muk[n][i]*cs[1][ic][i];
sstr1 += muk[n][i]*sn[1][ic][i];
@ -634,7 +598,6 @@ void EwaldDipoleSpin::eik_dot_r()
sn[-m][ic][i] = -sn[m][ic][i];
spi = sp[i][ic]*sp[i][3];
muk[n][i] = (spi*m*unitk[ic]);
//muk[n][i] = (mu[i][ic]*m*unitk[ic]);
cstr1 += muk[n][i]*cs[m][ic][i];
sstr1 += muk[n][i]*sn[m][ic][i];
}
@ -657,8 +620,6 @@ void EwaldDipoleSpin::eik_dot_r()
for (i = 0; i < nlocal; i++) {
spx = sp[i][0]*sp[i][3];
spy = sp[i][1]*sp[i][3];
//mux = mu[i][0];
//muy = mu[i][1];
// dir 1: (k,l,0)
muk[n][i] = (spx*k*unitk[0] + spy*l*unitk[1]);
@ -691,8 +652,6 @@ void EwaldDipoleSpin::eik_dot_r()
for (i = 0; i < nlocal; i++) {
spy = sp[i][1]*sp[i][3];
spz = sp[i][2]*sp[i][3];
//muy = mu[i][1];
//muz = mu[i][2];
// dir 1: (0,l,m)
muk[n][i] = (spy*l*unitk[1] + spz*m*unitk[2]);
@ -723,8 +682,6 @@ void EwaldDipoleSpin::eik_dot_r()
cstr2 = 0.0;
sstr2 = 0.0;
for (i = 0; i < nlocal; i++) {
//mux = mu[i][0];
//muz = mu[i][2];
spx = sp[i][0]*sp[i][3];
spz = sp[i][2]*sp[i][3];
@ -763,9 +720,6 @@ void EwaldDipoleSpin::eik_dot_r()
cstr4 = 0.0;
sstr4 = 0.0;
for (i = 0; i < nlocal; i++) {
//mux = mu[i][0];
//muy = mu[i][1];
//muz = mu[i][2];
spx = sp[i][0]*sp[i][3];
spy = sp[i][1]*sp[i][3];
spz = sp[i][2]*sp[i][3];

8
src/KSPACE/pppm_dipole_spin.cpp
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@ -70,8 +70,12 @@ PPPMDipoleSpin::PPPMDipoleSpin(LAMMPS *lmp, int narg, char **arg) :
spinflag = 1;
hbar = force->hplanck/MY_2PI; // eV/(rad.THz)
mub = 5.78901e-5; // in eV/T
mu_0 = 1.2566370614e-6; // in T.m/A
//mub = 5.78901e-5; // in eV/T
//mu_0 = 1.2566370614e-6; // in T.m/A
mub = 9.274e-4; // in A.Ang^2
mu_0 = 785.15; // 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
}

8
src/SPIN/pair_spin_dipolar_cut.cpp
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@ -65,8 +65,12 @@ lockfixnvespin(NULL)
lattice_flag = 0;
hbar = force->hplanck/MY_2PI; // eV/(rad.THz)
mub = 5.78901e-5; // in eV/T
mu_0 = 1.2566370614e-6; // in T.m/A
//mub = 5.78901e-5; // in eV/T
//mu_0 = 1.2566370614e-6; // in T.m/A
mub = 9.274e-4; // in A.Ang^2
mu_0 = 785.15; // 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

9
src/SPIN/pair_spin_dipolar_long.cpp
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@ -60,9 +60,12 @@ lockfixnvespin(NULL)
lattice_flag = 0;
hbar = force->hplanck/MY_2PI; // eV/(rad.THz)
mub = 5.78901e-5; // in eV/T
mu_0 = 1.2566370614e-6; // in T.m/A
mub2mu0 = mub * mub * mu_0 / (4.0*MY_PI); // in eV
//mub = 5.78901e-5; // in eV/T
//mu_0 = 1.2566370614e-6; // in T.m/A
mub = 9.274e-4; // in A.Ang^2
mu_0 = 785.15; // 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
}

8
src/SPIN/pair_spin_dipolar_long_qsymp.cpp
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@ -60,8 +60,12 @@ lockfixnvespin(NULL)
lattice_flag = 0;
hbar = force->hplanck/MY_2PI; // eV/(rad.THz)
mub = 5.78901e-5; // in eV/T
mu_0 = 1.2566370614e-6; // in T.m/A
//mub = 5.78901e-5; // in eV/T
//mu_0 = 1.2566370614e-6; // in T.m/A
mub = 9.274e-4; // in A.Ang^2
mu_0 = 785.15; // 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