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Commit2 JT 081418 

- converted pppm_dipole toward spin quantities
- need to check if can handle ferrimagnets
This commit is contained in:
julient31 2018-08-14 17:09:44 -06:00
parent 062c1a04fc
commit e1ab38439b
2 changed files with 547 additions and 500 deletions
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963
src/KSPACE/pppm_spin.cpp
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File diff suppressed because it is too large Load Diff

84
src/KSPACE/pppm_spin.h
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@ -13,7 +13,7 @@
#ifdef KSPACE_CLASS
KSpaceStyle(pppm/dipole,PPPMDipole)
KSpaceStyle(pppm/spin,PPPMSpin)
#else
@ -24,10 +24,10 @@ KSpaceStyle(pppm/dipole,PPPMDipole)
namespace LAMMPS_NS {
class PPPMDipole : public PPPM {
class PPPMSpin : public PPPM {
public:
PPPMDipole(class LAMMPS *, int, char **);
virtual ~PPPMDipole();
PPPMSpin(class LAMMPS *, int, char **);
virtual ~PPPMSpin();
void init();
void setup();
void setup_grid();
@ -55,37 +55,37 @@ class PPPMDipole : public PPPM {
void pack_reverse(int, FFT_SCALAR *, int, int *);
void unpack_reverse(int, FFT_SCALAR *, int, int *);
// dipole
// spin
FFT_SCALAR ***densityx_brick_dipole,***densityy_brick_dipole,***densityz_brick_dipole;
FFT_SCALAR ***vdxx_brick_dipole,***vdyy_brick_dipole,***vdzz_brick_dipole;
FFT_SCALAR ***vdxy_brick_dipole,***vdxz_brick_dipole,***vdyz_brick_dipole;
FFT_SCALAR ***ux_brick_dipole,***uy_brick_dipole,***uz_brick_dipole;
FFT_SCALAR ***v0x_brick_dipole,***v1x_brick_dipole,***v2x_brick_dipole;
FFT_SCALAR ***v3x_brick_dipole,***v4x_brick_dipole,***v5x_brick_dipole;
FFT_SCALAR ***v0y_brick_dipole,***v1y_brick_dipole,***v2y_brick_dipole;
FFT_SCALAR ***v3y_brick_dipole,***v4y_brick_dipole,***v5y_brick_dipole;
FFT_SCALAR ***v0z_brick_dipole,***v1z_brick_dipole,***v2z_brick_dipole;
FFT_SCALAR ***v3z_brick_dipole,***v4z_brick_dipole,***v5z_brick_dipole;
FFT_SCALAR ***densityx_brick_spin,***densityy_brick_spin,***densityz_brick_spin;
FFT_SCALAR ***vdxx_brick_spin,***vdyy_brick_spin,***vdzz_brick_spin;
FFT_SCALAR ***vdxy_brick_spin,***vdxz_brick_spin,***vdyz_brick_spin;
FFT_SCALAR ***ux_brick_spin,***uy_brick_spin,***uz_brick_spin;
FFT_SCALAR ***v0x_brick_spin,***v1x_brick_spin,***v2x_brick_spin;
FFT_SCALAR ***v3x_brick_spin,***v4x_brick_spin,***v5x_brick_spin;
FFT_SCALAR ***v0y_brick_spin,***v1y_brick_spin,***v2y_brick_spin;
FFT_SCALAR ***v3y_brick_spin,***v4y_brick_spin,***v5y_brick_spin;
FFT_SCALAR ***v0z_brick_spin,***v1z_brick_spin,***v2z_brick_spin;
FFT_SCALAR ***v3z_brick_spin,***v4z_brick_spin,***v5z_brick_spin;
FFT_SCALAR *work3,*work4;
FFT_SCALAR *densityx_fft_dipole,*densityy_fft_dipole,*densityz_fft_dipole;
class GridComm *cg_dipole;
class GridComm *cg_peratom_dipole;
int only_dipole_flag;
FFT_SCALAR *densityx_fft_spin,*densityy_fft_spin,*densityz_fft_spin;
class GridComm *cg_spin;
class GridComm *cg_peratom_spin;
int only_spin_flag;
double musum,musqsum,mu2;
double find_gewald_dipole(double, double, bigint, double, double);
double newton_raphson_f_dipole(double, double, bigint, double, double);
double derivf_dipole(double, double, bigint, double, double);
double compute_df_kspace_dipole();
double compute_qopt_dipole();
void compute_gf_dipole();
void make_rho_dipole();
void brick2fft_dipole();
void poisson_ik_dipole();
void poisson_peratom_dipole();
void fieldforce_ik_dipole();
void fieldforce_peratom_dipole();
double final_accuracy_dipole();
double find_gewald_spin(double, double, bigint, double, double);
double newton_raphson_f_spin(double, double, bigint, double, double);
double derivf_spin(double, double, bigint, double, double);
double compute_df_kspace_spin();
double compute_qopt_spin();
void compute_gf_spin();
void make_rho_spin();
void brick2fft_spin();
void poisson_ik_spin();
void poisson_peratom_spin();
void fieldforce_ik_spin();
void fieldforce_peratom_spin();
double final_accuracy_spin();
void musum_musq();
};
@ -97,9 +97,9 @@ class PPPMDipole : public PPPM {
/* ERROR/WARNING messages:
E: Cannot (yet) use charges with Kspace style PPPMDipole
E: Cannot (yet) use charges with Kspace style PPPMSpin
Charge-dipole interactions are not yet implemented in PPPMDipole so this
Charge-spin interactions are not yet implemented in PPPMSpin so this
feature is not yet supported.
E: Must redefine kspace_style after changing to triclinic box
@ -110,19 +110,19 @@ E: Kspace style requires atom attribute mu
The atom style defined does not have this attribute.
E: Cannot (yet) use kspace_modify diff ad with dipoles
E: Cannot (yet) use kspace_modify diff ad with spins
This feature is not yet supported.
E: Cannot (yet) use 'electron' units with dipoles
E: Cannot (yet) use 'electron' units with spins
This feature is not yet supported.
E: Cannot yet use triclinic cells with PPPMDipole
E: Cannot yet use triclinic cells with PPPMSpin
This feature is not yet supported.
E: Cannot yet use TIP4P with PPPMDipole
E: Cannot yet use TIP4P with PPPMSpin
This feature is not yet supported.
@ -144,7 +144,7 @@ This is a limitation of the PPPM implementation in LAMMPS.
E: KSpace style is incompatible with Pair style
Setting a kspace style requires that a pair style with matching
long-range dipole components be used.
long-range spin components be used.
W: Reducing PPPM order b/c stencil extends beyond nearest neighbor processor
@ -202,11 +202,11 @@ outside a processor's sub-domain or even the entire simulation box.
This indicates bad physics, e.g. due to highly overlapping atoms, too
large a timestep, etc.
E: Using kspace solver PPPMDipole on system with no dipoles
E: Using kspace solver PPPMSpin on system with no spins
Must have non-zero dipoles with PPPMDipole.
Must have non-zero spins with PPPMSpin.
E: Must use kspace_modify gewald for system with no dipoles
E: Must use kspace_modify gewald for system with no spins
Self-explanatory.