Commit e1ab3843 authored by julient31's avatar julient31
Browse files

Commit2 JT 081418 

- converted pppm_dipole toward spin quantities
- need to check if can handle ferrimagnets
parent 062c1a04

src/KSPACE/pppm_spin.cpp

+515 −468

File changed.

Preview size limit exceeded, changes collapsed.

src/KSPACE/pppm_spin.h

+43 −43
Original line number Diff line number Diff line
@@ -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



  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;

  // spin



  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.

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