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Analytic differentiation (AD) for PPPM. 

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8525 f3b2605a-c512-4ea7-a41b-209d697bcdaa
This commit is contained in:
pscrozi 2012-08-02 18:40:46 +00:00
parent d33a0604e2
commit c4f8d2d110
2 changed files with 1626 additions and 481 deletions
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2068
src/KSPACE/pppm.cpp
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39
src/KSPACE/pppm.h
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@ -51,7 +51,7 @@ class PPPM : public KSpace {
int me,nprocs; int me,nprocs;
int nfactors; int nfactors;
int *factors; int *factors;
double qsum,qsqsum; double qsum,qsqsum,q2;
double cutoff; double cutoff;
double volume; double volume;
double delxinv,delyinv,delzinv,delvolinv; double delxinv,delyinv,delzinv,delvolinv;
@ -79,7 +79,9 @@ class PPPM : public KSpace {
FFT_SCALAR *buf1,*buf2,*buf3,*buf4; FFT_SCALAR *buf1,*buf2,*buf3,*buf4;
double *gf_b; double *gf_b;
FFT_SCALAR **rho1d,**rho_coeff; FFT_SCALAR **rho1d,**rho_coeff,**drho1d,**drho_coeff;
double sf_coeff[6]; // coefficients for calculating ad self-forces
double **acons;
// group-group interactions // group-group interactions
@ -100,29 +102,56 @@ class PPPM : public KSpace {
int typeH,typeO; // atom types of TIP4P water H and O atoms int typeH,typeO; // atom types of TIP4P water H and O atoms
double qdist; // distance from O site to negative charge double qdist; // distance from O site to negative charge
double alpha; // geometric factor double alpha; // geometric factor
void set_fft_parameters();
void adjust_gewald();
double newton_raphson_f();
double derivf();
double final_accuracy();
void set_grid();
virtual void allocate(); virtual void allocate();
virtual void allocate_peratom(); virtual void allocate_peratom();
virtual void deallocate(); virtual void deallocate();
virtual void deallocate_peratom(); virtual void deallocate_peratom();
int factorable(int); int factorable(int);
double compute_df_kspace();
double rms(double, double, bigint, double, double **); double rms(double, double, bigint, double, double **);
double diffpr(double, double, double, double, double **); double diffpr(double, double, double, double, double **);
double compute_qopt();
void compute_gf_denom(); void compute_gf_denom();
void compute_gf_ik();
void compute_gf_ad();
void compute_sf_coeff();
virtual void particle_map(); virtual void particle_map();
virtual void make_rho(); virtual void make_rho();
virtual void brick2fft(); virtual void brick2fft();
void set_grid();
virtual void fillbrick(); virtual void fillbrick();
void fillbrick_ik();
void fillbrick_ad();
virtual void fillbrick_peratom(); virtual void fillbrick_peratom();
void fillbrick_peratom_ik();
void fillbrick_peratom_ad();
virtual void poisson(); virtual void poisson();
virtual void poisson_peratom(); void poisson_ik();
void poisson_ad();
virtual void fieldforce(); virtual void fieldforce();
void fieldforce_ik();
void fieldforce_ad();
virtual void poisson_peratom();
virtual void fieldforce_peratom(); virtual void fieldforce_peratom();
void procs2grid2d(int,int,int,int *, int*); void procs2grid2d(int,int,int,int *, int*);
void compute_rho1d(const FFT_SCALAR &, const FFT_SCALAR &, void compute_rho1d(const FFT_SCALAR &, const FFT_SCALAR &,
const FFT_SCALAR &); const FFT_SCALAR &);
void compute_drho1d(const FFT_SCALAR &, const FFT_SCALAR &,
const FFT_SCALAR &);
void compute_rho_coeff(); void compute_rho_coeff();
void slabcorr(); void slabcorr();