diff --git a/src/KSPACE/ewald_disp.cpp b/src/KSPACE/ewald_disp.cpp index 8673102b30..8d20896720 100644 --- a/src/KSPACE/ewald_disp.cpp +++ b/src/KSPACE/ewald_disp.cpp @@ -84,14 +84,12 @@ void EwaldDisp::init() nbox = -1; bytes = 0.0; - if (!comm->me) { // output message + if (!comm->me) { if (screen) fprintf(screen,"EwaldDisp initialization ...\n"); if (logfile) fprintf(logfile,"EwaldDisp initialization ...\n"); } - if (force->pair == NULL || force->pair->ewaldflag == 0) - error->all(FLERR,"KSpace style is incompatible with Pair style"); - if (domain->dimension == 2) // check for errors + if (domain->dimension == 2) error->all(FLERR,"Cannot use EwaldDisp with 2d simulation"); if (slabflag == 0 && domain->nonperiodic > 0) error->all(FLERR,"Cannot use nonperiodic boundaries with EwaldDisp"); diff --git a/src/KSPACE/pppm_disp.cpp b/src/KSPACE/pppm_disp.cpp index bd07be353f..118c92d754 100755 --- a/src/KSPACE/pppm_disp.cpp +++ b/src/KSPACE/pppm_disp.cpp @@ -37,7 +37,6 @@ #include "memory.h" #include "error.h" - using namespace LAMMPS_NS; using namespace MathConst; @@ -48,7 +47,6 @@ using namespace MathConst; #define EPS_HOC 1.0e-7 enum{GEOMETRIC,ARITHMETIC,SIXTHPOWER}; - #ifdef FFT_SINGLE #define ZEROF 0.0f #define ONEF 1.0f @@ -59,9 +57,9 @@ enum{GEOMETRIC,ARITHMETIC,SIXTHPOWER}; /* ---------------------------------------------------------------------- */ -PPPM_disp::PPPM_disp(LAMMPS *lmp, int narg, char **arg) : KSpace(lmp, narg, arg) +PPPMDisp::PPPMDisp(LAMMPS *lmp, int narg, char **arg) : KSpace(lmp, narg, arg) { - if (narg < 1) error->all(FLERR,"Illegal kspace_style pppm_disp command"); + if (narg < 1) error->all(FLERR,"Illegal kspace_style pppm/disp command"); pppmflag = dispersionflag = 1; accuracy_relative = atof(arg[0]); @@ -164,7 +162,7 @@ PPPM_disp::PPPM_disp(LAMMPS *lmp, int narg, char **arg) : KSpace(lmp, narg, arg) free all memory ------------------------------------------------------------------------- */ -PPPM_disp::~PPPM_disp() +PPPMDisp::~PPPMDisp() { delete [] factors; delete [] B; @@ -186,30 +184,29 @@ PPPM_disp::~PPPM_disp() called once before run ------------------------------------------------------------------------- */ -void PPPM_disp::init() +void PPPMDisp::init() { if (me == 0) { - if (screen) fprintf(screen,"PPPM_disp initialization ...\n"); - if (logfile) fprintf(logfile,"PPPM_disp initialization ...\n"); + if (screen) fprintf(screen,"PPPMDisp initialization ...\n"); + if (logfile) fprintf(logfile,"PPPMDisp initialization ...\n"); } - // error check if (domain->triclinic) - error->all(FLERR,"Cannot (yet) use PPPM_disp with triclinic box"); - if (domain->dimension == 2) error->all(FLERR, - "Cannot use PPPM_disp with 2d simulation"); + error->all(FLERR,"Cannot (yet) use PPPMDisp with triclinic box"); + if (domain->dimension == 2) + error->all(FLERR,"Cannot use PPPMDisp with 2d simulation"); if (slabflag == 0 && domain->nonperiodic > 0) - error->all(FLERR,"Cannot use nonperiodic boundaries with PPPM_disp"); + error->all(FLERR,"Cannot use nonperiodic boundaries with PPPMDisp"); if (slabflag == 1) { if (domain->xperiodic != 1 || domain->yperiodic != 1 || domain->boundary[2][0] != 1 || domain->boundary[2][1] != 1) - error->all(FLERR,"Incorrect boundaries with slab PPPM_disp"); + error->all(FLERR,"Incorrect boundaries with slab PPPMDisp"); } if (order > MAXORDER || order_6 > MAXORDER) { char str[128]; - sprintf(str,"PPPM_disp coulomb order cannot be greater than %d",MAXORDER); + sprintf(str,"PPPMDisp coulomb order cannot be greater than %d",MAXORDER); error->all(FLERR,str); } @@ -219,11 +216,12 @@ void PPPM_disp::init() deallocate_peratom(); // set scale + scale = 1.0; triclinic = domain->triclinic; - // Check out whether cutoff and pair style are set + // check whether cutoff and pair style are set pair_check(); @@ -255,10 +253,10 @@ void PPPM_disp::init() case 6: if (ewald_mix==GEOMETRIC) { k = 1; break; } else if (ewald_mix==ARITHMETIC) { k = 2; break; } - sprintf(str, "Unsupported mixing rule in kspace_style pppm_disp for pair_style %s", force->pair_style); + sprintf(str, "Unsupported mixing rule in kspace_style pppm/disp for pair_style %s", force->pair_style); error->all(FLERR,str); default: - sprintf(str, "Unsupported order in kspace_style pppm_disp pair_style %s", force->pair_style); + sprintf(str, "Unsupported order in kspace_style pppm/disp pair_style %s", force->pair_style); error->all(FLERR,str); } function[k] = 1; @@ -323,10 +321,10 @@ void PPPM_disp::init() error->all(FLERR,"Bond and angle potentials must be defined for TIP4P"); if (typeA < 1 || typeA > atom->nangletypes || force->angle->setflag[typeA] == 0) - error->all(FLERR,"Bad TIP4P angle type for PPPM_disp/TIP4P"); + error->all(FLERR,"Bad TIP4P angle type for PPPMDisp/TIP4P"); if (typeB < 1 || typeB > atom->nbondtypes || force->bond->setflag[typeB] == 0) - error->all(FLERR,"Bad TIP4P bond type for PPPM_disp/TIP4P"); + error->all(FLERR,"Bad TIP4P bond type for PPPMDisp/TIP4P"); double theta = force->angle->equilibrium_angle(typeA); double blen = force->bond->equilibrium_distance(typeB); alpha = qdist / (cos(0.5*theta) * blen); @@ -354,7 +352,7 @@ void PPPM_disp::init() while (order > 0) { if (iteration && me == 0) - error->warning(FLERR,"Reducing PPPM_disp Coulomb order b/c stencil extends " + error->warning(FLERR,"Reducing PPPMDisp Coulomb order b/c stencil extends " "beyond neighbor processor."); iteration++; @@ -364,7 +362,7 @@ void PPPM_disp::init() if (nx_pppm >= OFFSET || ny_pppm >= OFFSET || nz_pppm >= OFFSET) - error->all(FLERR,"PPPM_disp Coulomb grid is too large"); + error->all(FLERR,"PPPMDisp Coulomb grid is too large"); set_fft_parameters(nx_pppm, ny_pppm, nz_pppm, nxlo_fft, nylo_fft, nzlo_fft, @@ -395,7 +393,7 @@ void PPPM_disp::init() order--; } - if (order == 0) error->all(FLERR,"Coulomb PPPM_disp order has been reduced to 0"); + if (order == 0) error->all(FLERR,"Coulomb PPPMDisp order has been reduced to 0"); // adjust g_ewald @@ -451,14 +449,14 @@ void PPPM_disp::init() while (order_6 > 0) { if (iteration && me == 0) - error->warning(FLERR,"Reducing PPPM_disp Dispersion order b/c stencil extends " + error->warning(FLERR,"Reducing PPPMDisp Dispersion order b/c stencil extends " "beyond neighbor processor"); iteration++; set_grid_6(); if (nx_pppm_6 >= OFFSET || ny_pppm_6 >= OFFSET || nz_pppm_6 >= OFFSET) - error->all(FLERR,"PPPM_disp Dispersion grid is too large"); + error->all(FLERR,"PPPMDisp Dispersion grid is too large"); set_fft_parameters(nx_pppm_6, ny_pppm_6, nz_pppm_6, nxlo_fft_6, nylo_fft_6, nzlo_fft_6, @@ -488,7 +486,7 @@ void PPPM_disp::init() order_6--; } - if (order_6 == 0) error->all(FLERR,"Dispersion PPPM_disp order has been reduced to 0"); + if (order_6 == 0) error->all(FLERR,"Dispersion PPPMDisp order has been reduced to 0"); // adjust g_ewald_6 @@ -576,7 +574,7 @@ void PPPM_disp::init() adjust PPPM coeffs, called initially and whenever volume has changed ------------------------------------------------------------------------- */ -void PPPM_disp::setup() +void PPPMDisp::setup() { double *prd; @@ -748,7 +746,7 @@ void PPPM_disp::setup() compute the PPPM long-range force, energy, virial ------------------------------------------------------------------------- */ -void PPPM_disp::compute(int eflag, int vflag) +void PPPMDisp::compute(int eflag, int vflag) { int i; @@ -775,8 +773,8 @@ void PPPM_disp::compute(int eflag, int vflag) if (function[0]) memory->destroy(part2grid); if (function[1] + function[2]) memory->destroy(part2grid_6); nmax = atom->nmax; - if (function[0]) memory->create(part2grid,nmax,3,"pppm_disp:part2grid"); - if (function[1] + function[2]) memory->create(part2grid_6,nmax,3,"pppm_disp:part2grid_6"); + if (function[0]) memory->create(part2grid,nmax,3,"pppm/disp:part2grid"); + if (function[1] + function[2]) memory->create(part2grid_6,nmax,3,"pppm/disp:part2grid_6"); } energy = 0.0; @@ -1050,7 +1048,7 @@ void PPPM_disp::compute(int eflag, int vflag) initialize coefficients needed for the dispersion density on the grids ------------------------------------------------------------------------- */ -void PPPM_disp::init_coeffs() // local pair coeffs +void PPPMDisp::init_coeffs() // local pair coeffs { int tmp; int n = atom->ntypes; @@ -1066,7 +1064,7 @@ void PPPM_disp::init_coeffs() // local pair coeffs //cannot use sigma, because this has not been set yet double **sigma = (double **) force->pair->extract("sigma",tmp); if (!(epsilon&&sigma)) - error->all(FLERR,"epsilon or sigma reference not set by pair style in PPPM_disp"); + error->all(FLERR,"epsilon or sigma reference not set by pair style in PPPMDisp"); double eps_i, sigma_i, sigma_n, *bi = B = new double[7*n+7]; double c[7] = { 1.0, sqrt(6.0), sqrt(15.0), sqrt(20.0), sqrt(15.0), sqrt(6.0), 1.0}; @@ -1086,55 +1084,55 @@ void PPPM_disp::init_coeffs() // local pair coeffs allocate memory that depends on # of K-vectors and order ------------------------------------------------------------------------- */ -void PPPM_disp::allocate() +void PPPMDisp::allocate() { if (function[0]) { - memory->create(work1,2*nfft_both,"pppm_disp:work1"); - memory->create(work2,2*nfft_both,"pppm_disp:work2"); + memory->create(work1,2*nfft_both,"pppm/disp:work1"); + memory->create(work2,2*nfft_both,"pppm/disp:work2"); - memory->create1d_offset(fkx,nxlo_fft,nxhi_fft,"pppm_disp:fkx"); - memory->create1d_offset(fky,nylo_fft,nyhi_fft,"pppm_disp:fky"); - memory->create1d_offset(fkz,nzlo_fft,nzhi_fft,"pppm_disp:fkz"); + memory->create1d_offset(fkx,nxlo_fft,nxhi_fft,"pppm/disp:fkx"); + memory->create1d_offset(fky,nylo_fft,nyhi_fft,"pppm/disp:fky"); + memory->create1d_offset(fkz,nzlo_fft,nzhi_fft,"pppm/disp:fkz"); - memory->create1d_offset(fkx2,nxlo_fft,nxhi_fft,"pppm_disp:fkx2"); - memory->create1d_offset(fky2,nylo_fft,nyhi_fft,"pppm_disp:fky2"); - memory->create1d_offset(fkz2,nzlo_fft,nzhi_fft,"pppm_disp:fkz2"); + memory->create1d_offset(fkx2,nxlo_fft,nxhi_fft,"pppm/disp:fkx2"); + memory->create1d_offset(fky2,nylo_fft,nyhi_fft,"pppm/disp:fky2"); + memory->create1d_offset(fkz2,nzlo_fft,nzhi_fft,"pppm/disp:fkz2"); - memory->create(gf_b,order,"pppm_disp:gf_b"); - memory->create2d_offset(rho1d,3,-order/2,order/2,"pppm_disp:rho1d"); - memory->create2d_offset(rho_coeff,order,(1-order)/2,order/2,"pppm_disp:rho_coeff"); - memory->create2d_offset(drho1d,3,-order/2,order/2,"pppm_disp:rho1d"); - memory->create2d_offset(drho_coeff,order,(1-order)/2,order/2,"pppm_disp:drho_coeff"); + memory->create(gf_b,order,"pppm/disp:gf_b"); + memory->create2d_offset(rho1d,3,-order/2,order/2,"pppm/disp:rho1d"); + memory->create2d_offset(rho_coeff,order,(1-order)/2,order/2,"pppm/disp:rho_coeff"); + memory->create2d_offset(drho1d,3,-order/2,order/2,"pppm/disp:rho1d"); + memory->create2d_offset(drho_coeff,order,(1-order)/2,order/2,"pppm/disp:drho_coeff"); - memory->create(buf1,nbuf,"pppm_disp:buf1"); - memory->create(buf2,nbuf,"pppm_disp:buf2"); + memory->create(buf1,nbuf,"pppm/disp:buf1"); + memory->create(buf2,nbuf,"pppm/disp:buf2"); - memory->create(greensfn,nfft_both,"pppm_disp:greensfn"); - memory->create(vg,nfft_both,6,"pppm_disp:vg"); - memory->create(vg2,nfft_both,3,"pppm_disp:vg2"); + memory->create(greensfn,nfft_both,"pppm/disp:greensfn"); + memory->create(vg,nfft_both,6,"pppm/disp:vg"); + memory->create(vg2,nfft_both,3,"pppm/disp:vg2"); memory->create3d_offset(density_brick,nzlo_out,nzhi_out,nylo_out,nyhi_out, - nxlo_out,nxhi_out,"pppm_disp:density_brick"); + nxlo_out,nxhi_out,"pppm/disp:density_brick"); if ( differentiation_flag == 1) { memory->create3d_offset(u_brick,nzlo_out,nzhi_out,nylo_out,nyhi_out, - nxlo_out,nxhi_out,"pppm_disp:u_brick"); - memory->create(sf_precoeff1,nfft_both,"pppm_disp:sf_precoeff1"); - memory->create(sf_precoeff2,nfft_both,"pppm_disp:sf_precoeff2"); - memory->create(sf_precoeff3,nfft_both,"pppm_disp:sf_precoeff3"); - memory->create(sf_precoeff4,nfft_both,"pppm_disp:sf_precoeff4"); - memory->create(sf_precoeff5,nfft_both,"pppm_disp:sf_precoeff5"); - memory->create(sf_precoeff6,nfft_both,"pppm_disp:sf_precoeff6"); + nxlo_out,nxhi_out,"pppm/disp:u_brick"); + memory->create(sf_precoeff1,nfft_both,"pppm/disp:sf_precoeff1"); + memory->create(sf_precoeff2,nfft_both,"pppm/disp:sf_precoeff2"); + memory->create(sf_precoeff3,nfft_both,"pppm/disp:sf_precoeff3"); + memory->create(sf_precoeff4,nfft_both,"pppm/disp:sf_precoeff4"); + memory->create(sf_precoeff5,nfft_both,"pppm/disp:sf_precoeff5"); + memory->create(sf_precoeff6,nfft_both,"pppm/disp:sf_precoeff6"); } else { memory->create3d_offset(vdx_brick,nzlo_out,nzhi_out,nylo_out,nyhi_out, - nxlo_out,nxhi_out,"pppm_disp:vdx_brick"); + nxlo_out,nxhi_out,"pppm/disp:vdx_brick"); memory->create3d_offset(vdy_brick,nzlo_out,nzhi_out,nylo_out,nyhi_out, - nxlo_out,nxhi_out,"pppm_disp:vdy_brick"); + nxlo_out,nxhi_out,"pppm/disp:vdy_brick"); memory->create3d_offset(vdz_brick,nzlo_out,nzhi_out,nylo_out,nyhi_out, - nxlo_out,nxhi_out,"pppm_disp:vdz_brick"); + nxlo_out,nxhi_out,"pppm/disp:vdz_brick"); } - memory->create(density_fft,nfft_both,"pppm_disp:density_fft"); + memory->create(density_fft,nfft_both,"pppm/disp:density_fft"); int tmp; @@ -1155,52 +1153,52 @@ void PPPM_disp::allocate() } if (function[1]) { - memory->create(work1_6,2*nfft_both_6,"pppm_disp:work1_6"); - memory->create(work2_6,2*nfft_both_6,"pppm_disp:work2_6"); + memory->create(work1_6,2*nfft_both_6,"pppm/disp:work1_6"); + memory->create(work2_6,2*nfft_both_6,"pppm/disp:work2_6"); - memory->create1d_offset(fkx_6,nxlo_fft_6,nxhi_fft_6,"pppm_disp:fkx_6"); - memory->create1d_offset(fky_6,nylo_fft_6,nyhi_fft_6,"pppm_disp:fky_6"); - memory->create1d_offset(fkz_6,nzlo_fft_6,nzhi_fft_6,"pppm_disp:fkz_6"); + memory->create1d_offset(fkx_6,nxlo_fft_6,nxhi_fft_6,"pppm/disp:fkx_6"); + memory->create1d_offset(fky_6,nylo_fft_6,nyhi_fft_6,"pppm/disp:fky_6"); + memory->create1d_offset(fkz_6,nzlo_fft_6,nzhi_fft_6,"pppm/disp:fkz_6"); - memory->create1d_offset(fkx2_6,nxlo_fft_6,nxhi_fft_6,"pppm_disp:fkx2_6"); - memory->create1d_offset(fky2_6,nylo_fft_6,nyhi_fft_6,"pppm_disp:fky2_6"); - memory->create1d_offset(fkz2_6,nzlo_fft_6,nzhi_fft_6,"pppm_disp:fkz2_6"); + memory->create1d_offset(fkx2_6,nxlo_fft_6,nxhi_fft_6,"pppm/disp:fkx2_6"); + memory->create1d_offset(fky2_6,nylo_fft_6,nyhi_fft_6,"pppm/disp:fky2_6"); + memory->create1d_offset(fkz2_6,nzlo_fft_6,nzhi_fft_6,"pppm/disp:fkz2_6"); - memory->create(gf_b_6,order_6,"pppm_disp:gf_b_6"); - memory->create2d_offset(rho1d_6,3,-order_6/2,order_6/2,"pppm_disp:rho1d_6"); - memory->create2d_offset(rho_coeff_6,order_6,(1-order_6)/2,order_6/2,"pppm_disp:rho_coeff_6"); - memory->create2d_offset(drho1d_6,3,-order_6/2,order_6/2,"pppm_disp:drho1d_6"); - memory->create2d_offset(drho_coeff_6,order_6,(1-order_6)/2,order_6/2,"pppm_disp:drho_coeff_6"); + memory->create(gf_b_6,order_6,"pppm/disp:gf_b_6"); + memory->create2d_offset(rho1d_6,3,-order_6/2,order_6/2,"pppm/disp:rho1d_6"); + memory->create2d_offset(rho_coeff_6,order_6,(1-order_6)/2,order_6/2,"pppm/disp:rho_coeff_6"); + memory->create2d_offset(drho1d_6,3,-order_6/2,order_6/2,"pppm/disp:drho1d_6"); + memory->create2d_offset(drho_coeff_6,order_6,(1-order_6)/2,order_6/2,"pppm/disp:drho_coeff_6"); - memory->create(buf1_6,nbuf_6,"pppm_disp:buf1_6"); - memory->create(buf2_6,nbuf_6,"pppm_disp:buf2_6"); + memory->create(buf1_6,nbuf_6,"pppm/disp:buf1_6"); + memory->create(buf2_6,nbuf_6,"pppm/disp:buf2_6"); - memory->create(greensfn_6,nfft_both_6,"pppm_disp:greensfn_6"); - memory->create(vg_6,nfft_both_6,6,"pppm_disp:vg_6"); - memory->create(vg2_6,nfft_both_6,3,"pppm_disp:vg2_6"); + memory->create(greensfn_6,nfft_both_6,"pppm/disp:greensfn_6"); + memory->create(vg_6,nfft_both_6,6,"pppm/disp:vg_6"); + memory->create(vg2_6,nfft_both_6,3,"pppm/disp:vg2_6"); memory->create3d_offset(density_brick_g,nzlo_out_6,nzhi_out_6,nylo_out_6,nyhi_out_6, - nxlo_out_6,nxhi_out_6,"pppm_disp:density_brick_g"); + nxlo_out_6,nxhi_out_6,"pppm/disp:density_brick_g"); if ( differentiation_flag == 1) { memory->create3d_offset(u_brick_g,nzlo_out_6,nzhi_out_6,nylo_out_6,nyhi_out_6, - nxlo_out_6,nxhi_out_6,"pppm_disp:u_brick_g"); + nxlo_out_6,nxhi_out_6,"pppm/disp:u_brick_g"); - memory->create(sf_precoeff1_6,nfft_both_6,"pppm_disp:sf_precoeff1_6"); - memory->create(sf_precoeff2_6,nfft_both_6,"pppm_disp:sf_precoeff2_6"); - memory->create(sf_precoeff3_6,nfft_both_6,"pppm_disp:sf_precoeff3_6"); - memory->create(sf_precoeff4_6,nfft_both_6,"pppm_disp:sf_precoeff4_6"); - memory->create(sf_precoeff5_6,nfft_both_6,"pppm_disp:sf_precoeff5_6"); - memory->create(sf_precoeff6_6,nfft_both_6,"pppm_disp:sf_precoeff6_6"); + memory->create(sf_precoeff1_6,nfft_both_6,"pppm/disp:sf_precoeff1_6"); + memory->create(sf_precoeff2_6,nfft_both_6,"pppm/disp:sf_precoeff2_6"); + memory->create(sf_precoeff3_6,nfft_both_6,"pppm/disp:sf_precoeff3_6"); + memory->create(sf_precoeff4_6,nfft_both_6,"pppm/disp:sf_precoeff4_6"); + memory->create(sf_precoeff5_6,nfft_both_6,"pppm/disp:sf_precoeff5_6"); + memory->create(sf_precoeff6_6,nfft_both_6,"pppm/disp:sf_precoeff6_6"); } else { memory->create3d_offset(vdx_brick_g,nzlo_out_6,nzhi_out_6,nylo_out_6,nyhi_out_6, - nxlo_out_6,nxhi_out_6,"pppm_disp:vdx_brick_g"); + nxlo_out_6,nxhi_out_6,"pppm/disp:vdx_brick_g"); memory->create3d_offset(vdy_brick_g,nzlo_out_6,nzhi_out_6,nylo_out_6,nyhi_out_6, - nxlo_out_6,nxhi_out_6,"pppm_disp:vdy_brick_g"); + nxlo_out_6,nxhi_out_6,"pppm/disp:vdy_brick_g"); memory->create3d_offset(vdz_brick_g,nzlo_out_6,nzhi_out_6,nylo_out_6,nyhi_out_6, - nxlo_out_6,nxhi_out_6,"pppm_disp:vdz_brick_g"); + nxlo_out_6,nxhi_out_6,"pppm/disp:vdz_brick_g"); } - memory->create(density_fft_g,nfft_both_6,"pppm_disp:density_fft_g"); + memory->create(density_fft_g,nfft_both_6,"pppm/disp:density_fft_g"); int tmp; @@ -1222,128 +1220,128 @@ void PPPM_disp::allocate() } if (function[2]) { - memory->create(work1_6,2*nfft_both_6,"pppm_disp:work1_6"); - memory->create(work2_6,2*nfft_both_6,"pppm_disp:work2_6"); + memory->create(work1_6,2*nfft_both_6,"pppm/disp:work1_6"); + memory->create(work2_6,2*nfft_both_6,"pppm/disp:work2_6"); - memory->create1d_offset(fkx_6,nxlo_fft_6,nxhi_fft_6,"pppm_disp:fkx_6"); - memory->create1d_offset(fky_6,nylo_fft_6,nyhi_fft_6,"pppm_disp:fky_6"); - memory->create1d_offset(fkz_6,nzlo_fft_6,nzhi_fft_6,"pppm_disp:fkz_6"); + memory->create1d_offset(fkx_6,nxlo_fft_6,nxhi_fft_6,"pppm/disp:fkx_6"); + memory->create1d_offset(fky_6,nylo_fft_6,nyhi_fft_6,"pppm/disp:fky_6"); + memory->create1d_offset(fkz_6,nzlo_fft_6,nzhi_fft_6,"pppm/disp:fkz_6"); - memory->create1d_offset(fkx2_6,nxlo_fft_6,nxhi_fft_6,"pppm_disp:fkx2_6"); - memory->create1d_offset(fky2_6,nylo_fft_6,nyhi_fft_6,"pppm_disp:fky2_6"); - memory->create1d_offset(fkz2_6,nzlo_fft_6,nzhi_fft_6,"pppm_disp:fkz2_6"); + memory->create1d_offset(fkx2_6,nxlo_fft_6,nxhi_fft_6,"pppm/disp:fkx2_6"); + memory->create1d_offset(fky2_6,nylo_fft_6,nyhi_fft_6,"pppm/disp:fky2_6"); + memory->create1d_offset(fkz2_6,nzlo_fft_6,nzhi_fft_6,"pppm/disp:fkz2_6"); - memory->create(gf_b_6,order_6,"pppm_disp:gf_b_6"); - memory->create2d_offset(rho1d_6,3,-order_6/2,order_6/2,"pppm_disp:rho1d_6"); - memory->create2d_offset(rho_coeff_6,order_6,(1-order_6)/2,order_6/2,"pppm_disp:rho_coeff_6"); - memory->create2d_offset(drho1d_6,3,-order_6/2,order_6/2,"pppm_disp:drho1d_6"); - memory->create2d_offset(drho_coeff_6,order_6,(1-order_6)/2,order_6/2,"pppm_disp:drho_coeff_6"); + memory->create(gf_b_6,order_6,"pppm/disp:gf_b_6"); + memory->create2d_offset(rho1d_6,3,-order_6/2,order_6/2,"pppm/disp:rho1d_6"); + memory->create2d_offset(rho_coeff_6,order_6,(1-order_6)/2,order_6/2,"pppm/disp:rho_coeff_6"); + memory->create2d_offset(drho1d_6,3,-order_6/2,order_6/2,"pppm/disp:drho1d_6"); + memory->create2d_offset(drho_coeff_6,order_6,(1-order_6)/2,order_6/2,"pppm/disp:drho_coeff_6"); - memory->create(buf1_6,7*nbuf_6,"pppm_disp:buf1_6"); - memory->create(buf2_6,7*nbuf_6,"pppm_disp:buf2_6"); - memory->create(split_1,2*nfft_both_6 , "pppm_disp:split_1"); - memory->create(split_2,2*nfft_both_6 , "pppm_disp:split_2"); - memory->create(greensfn_6,nfft_both_6,"pppm_disp:greensfn_6"); - memory->create(vg_6,nfft_both_6,6,"pppm_disp:vg_6"); - memory->create(vg2_6,nfft_both_6,3,"pppm_disp:vg2_6"); + memory->create(buf1_6,7*nbuf_6,"pppm/disp:buf1_6"); + memory->create(buf2_6,7*nbuf_6,"pppm/disp:buf2_6"); + memory->create(split_1,2*nfft_both_6 , "pppm/disp:split_1"); + memory->create(split_2,2*nfft_both_6 , "pppm/disp:split_2"); + memory->create(greensfn_6,nfft_both_6,"pppm/disp:greensfn_6"); + memory->create(vg_6,nfft_both_6,6,"pppm/disp:vg_6"); + memory->create(vg2_6,nfft_both_6,3,"pppm/disp:vg2_6"); memory->create3d_offset(density_brick_a0,nzlo_out_6,nzhi_out_6,nylo_out_6,nyhi_out_6, - nxlo_out_6,nxhi_out_6,"pppm_disp:density_brick_a0"); + nxlo_out_6,nxhi_out_6,"pppm/disp:density_brick_a0"); memory->create3d_offset(density_brick_a1,nzlo_out_6,nzhi_out_6,nylo_out_6,nyhi_out_6, - nxlo_out_6,nxhi_out_6,"pppm_disp:density_brick_a1"); + nxlo_out_6,nxhi_out_6,"pppm/disp:density_brick_a1"); memory->create3d_offset(density_brick_a2,nzlo_out_6,nzhi_out_6,nylo_out_6,nyhi_out_6, - nxlo_out_6,nxhi_out_6,"pppm_disp:density_brick_a2"); + nxlo_out_6,nxhi_out_6,"pppm/disp:density_brick_a2"); memory->create3d_offset(density_brick_a3,nzlo_out_6,nzhi_out_6,nylo_out_6,nyhi_out_6, - nxlo_out_6,nxhi_out_6,"pppm_disp:density_brick_a3"); + nxlo_out_6,nxhi_out_6,"pppm/disp:density_brick_a3"); memory->create3d_offset(density_brick_a4,nzlo_out_6,nzhi_out_6,nylo_out_6,nyhi_out_6, - nxlo_out_6,nxhi_out_6,"pppm_disp:density_brick_a4"); + nxlo_out_6,nxhi_out_6,"pppm/disp:density_brick_a4"); memory->create3d_offset(density_brick_a5,nzlo_out_6,nzhi_out_6,nylo_out_6,nyhi_out_6, - nxlo_out_6,nxhi_out_6,"pppm_disp:density_brick_a5"); + nxlo_out_6,nxhi_out_6,"pppm/disp:density_brick_a5"); memory->create3d_offset(density_brick_a6,nzlo_out_6,nzhi_out_6,nylo_out_6,nyhi_out_6, - nxlo_out_6,nxhi_out_6,"pppm_disp:density_brick_a6"); + nxlo_out_6,nxhi_out_6,"pppm/disp:density_brick_a6"); - memory->create(density_fft_a0,nfft_both_6,"pppm_disp:density_fft_a0"); - memory->create(density_fft_a1,nfft_both_6,"pppm_disp:density_fft_a1"); - memory->create(density_fft_a2,nfft_both_6,"pppm_disp:density_fft_a2"); - memory->create(density_fft_a3,nfft_both_6,"pppm_disp:density_fft_a3"); - memory->create(density_fft_a4,nfft_both_6,"pppm_disp:density_fft_a4"); - memory->create(density_fft_a5,nfft_both_6,"pppm_disp:density_fft_a5"); - memory->create(density_fft_a6,nfft_both_6,"pppm_disp:density_fft_a6"); + memory->create(density_fft_a0,nfft_both_6,"pppm/disp:density_fft_a0"); + memory->create(density_fft_a1,nfft_both_6,"pppm/disp:density_fft_a1"); + memory->create(density_fft_a2,nfft_both_6,"pppm/disp:density_fft_a2"); + memory->create(density_fft_a3,nfft_both_6,"pppm/disp:density_fft_a3"); + memory->create(density_fft_a4,nfft_both_6,"pppm/disp:density_fft_a4"); + memory->create(density_fft_a5,nfft_both_6,"pppm/disp:density_fft_a5"); + memory->create(density_fft_a6,nfft_both_6,"pppm/disp:density_fft_a6"); if ( differentiation_flag == 1 ) { memory->create3d_offset(u_brick_a0,nzlo_out_6,nzhi_out_6,nylo_out_6,nyhi_out_6, - nxlo_out_6,nxhi_out_6,"pppm_disp:u_brick_a0"); + nxlo_out_6,nxhi_out_6,"pppm/disp:u_brick_a0"); memory->create3d_offset(u_brick_a1,nzlo_out_6,nzhi_out_6,nylo_out_6,nyhi_out_6, - nxlo_out_6,nxhi_out_6,"pppm_disp:u_brick_a1"); + nxlo_out_6,nxhi_out_6,"pppm/disp:u_brick_a1"); memory->create3d_offset(u_brick_a2,nzlo_out_6,nzhi_out_6,nylo_out_6,nyhi_out_6, - nxlo_out_6,nxhi_out_6,"pppm_disp:u_brick_a2"); + nxlo_out_6,nxhi_out_6,"pppm/disp:u_brick_a2"); memory->create3d_offset(u_brick_a3,nzlo_out_6,nzhi_out_6,nylo_out_6,nyhi_out_6, - nxlo_out_6,nxhi_out_6,"pppm_disp:u_brick_a3"); + nxlo_out_6,nxhi_out_6,"pppm/disp:u_brick_a3"); memory->create3d_offset(u_brick_a4,nzlo_out_6,nzhi_out_6,nylo_out_6,nyhi_out_6, - nxlo_out_6,nxhi_out_6,"pppm_disp:u_brick_a4"); + nxlo_out_6,nxhi_out_6,"pppm/disp:u_brick_a4"); memory->create3d_offset(u_brick_a5,nzlo_out_6,nzhi_out_6,nylo_out_6,nyhi_out_6, - nxlo_out_6,nxhi_out_6,"pppm_disp:u_brick_a5"); + nxlo_out_6,nxhi_out_6,"pppm/disp:u_brick_a5"); memory->create3d_offset(u_brick_a6,nzlo_out_6,nzhi_out_6,nylo_out_6,nyhi_out_6, - nxlo_out_6,nxhi_out_6,"pppm_disp:u_brick_a6"); + nxlo_out_6,nxhi_out_6,"pppm/disp:u_brick_a6"); - memory->create(sf_precoeff1_6,nfft_both_6,"pppm_disp:sf_precoeff1_6"); - memory->create(sf_precoeff2_6,nfft_both_6,"pppm_disp:sf_precoeff2_6"); - memory->create(sf_precoeff3_6,nfft_both_6,"pppm_disp:sf_precoeff3_6"); - memory->create(sf_precoeff4_6,nfft_both_6,"pppm_disp:sf_precoeff4_6"); - memory->create(sf_precoeff5_6,nfft_both_6,"pppm_disp:sf_precoeff5_6"); - memory->create(sf_precoeff6_6,nfft_both_6,"pppm_disp:sf_precoeff6_6"); + memory->create(sf_precoeff1_6,nfft_both_6,"pppm/disp:sf_precoeff1_6"); + memory->create(sf_precoeff2_6,nfft_both_6,"pppm/disp:sf_precoeff2_6"); + memory->create(sf_precoeff3_6,nfft_both_6,"pppm/disp:sf_precoeff3_6"); + memory->create(sf_precoeff4_6,nfft_both_6,"pppm/disp:sf_precoeff4_6"); + memory->create(sf_precoeff5_6,nfft_both_6,"pppm/disp:sf_precoeff5_6"); + memory->create(sf_precoeff6_6,nfft_both_6,"pppm/disp:sf_precoeff6_6"); } else { memory->create3d_offset(vdx_brick_a0,nzlo_out_6,nzhi_out_6,nylo_out_6,nyhi_out_6, - nxlo_out_6,nxhi_out_6,"pppm_disp:vdx_brick_a0"); + nxlo_out_6,nxhi_out_6,"pppm/disp:vdx_brick_a0"); memory->create3d_offset(vdy_brick_a0,nzlo_out_6,nzhi_out_6,nylo_out_6,nyhi_out_6, - nxlo_out_6,nxhi_out_6,"pppm_disp:vdy_brick_a0"); + nxlo_out_6,nxhi_out_6,"pppm/disp:vdy_brick_a0"); memory->create3d_offset(vdz_brick_a0,nzlo_out_6,nzhi_out_6,nylo_out_6,nyhi_out_6, - nxlo_out_6,nxhi_out_6,"pppm_disp:vdz_brick_a0"); + nxlo_out_6,nxhi_out_6,"pppm/disp:vdz_brick_a0"); memory->create3d_offset(vdx_brick_a1,nzlo_out_6,nzhi_out_6,nylo_out_6,nyhi_out_6, - nxlo_out_6,nxhi_out_6,"pppm_disp:vdx_brick_a1"); + nxlo_out_6,nxhi_out_6,"pppm/disp:vdx_brick_a1"); memory->create3d_offset(vdy_brick_a1,nzlo_out_6,nzhi_out_6,nylo_out_6,nyhi_out_6, - nxlo_out_6,nxhi_out_6,"pppm_disp:vdy_brick_a1"); + nxlo_out_6,nxhi_out_6,"pppm/disp:vdy_brick_a1"); memory->create3d_offset(vdz_brick_a1,nzlo_out_6,nzhi_out_6,nylo_out_6,nyhi_out_6, - nxlo_out_6,nxhi_out_6,"pppm_disp:vdz_brick_a1"); + nxlo_out_6,nxhi_out_6,"pppm/disp:vdz_brick_a1"); memory->create3d_offset(vdx_brick_a2,nzlo_out_6,nzhi_out_6,nylo_out_6,nyhi_out_6, - nxlo_out_6,nxhi_out_6,"pppm_disp:vdx_brick_a2"); + nxlo_out_6,nxhi_out_6,"pppm/disp:vdx_brick_a2"); memory->create3d_offset(vdy_brick_a2,nzlo_out_6,nzhi_out_6,nylo_out_6,nyhi_out_6, - nxlo_out_6,nxhi_out_6,"pppm_disp:vdy_brick_a2"); + nxlo_out_6,nxhi_out_6,"pppm/disp:vdy_brick_a2"); memory->create3d_offset(vdz_brick_a2,nzlo_out_6,nzhi_out_6,nylo_out_6,nyhi_out_6, - nxlo_out_6,nxhi_out_6,"pppm_disp:vdz_brick_a2"); + nxlo_out_6,nxhi_out_6,"pppm/disp:vdz_brick_a2"); memory->create3d_offset(vdx_brick_a3,nzlo_out_6,nzhi_out_6,nylo_out_6,nyhi_out_6, - nxlo_out_6,nxhi_out_6,"pppm_disp:vdx_brick_a3"); + nxlo_out_6,nxhi_out_6,"pppm/disp:vdx_brick_a3"); memory->create3d_offset(vdy_brick_a3,nzlo_out_6,nzhi_out_6,nylo_out_6,nyhi_out_6, - nxlo_out_6,nxhi_out_6,"pppm_disp:vdy_brick_a3"); + nxlo_out_6,nxhi_out_6,"pppm/disp:vdy_brick_a3"); memory->create3d_offset(vdz_brick_a3,nzlo_out_6,nzhi_out_6,nylo_out_6,nyhi_out_6, - nxlo_out_6,nxhi_out_6,"pppm_disp:vdz_brick_a3"); + nxlo_out_6,nxhi_out_6,"pppm/disp:vdz_brick_a3"); memory->create3d_offset(vdx_brick_a4,nzlo_out_6,nzhi_out_6,nylo_out_6,nyhi_out_6, - nxlo_out_6,nxhi_out_6,"pppm_disp:vdx_brick_a4"); + nxlo_out_6,nxhi_out_6,"pppm/disp:vdx_brick_a4"); memory->create3d_offset(vdy_brick_a4,nzlo_out_6,nzhi_out_6,nylo_out_6,nyhi_out_6, - nxlo_out_6,nxhi_out_6,"pppm_disp:vdy_brick_a4"); + nxlo_out_6,nxhi_out_6,"pppm/disp:vdy_brick_a4"); memory->create3d_offset(vdz_brick_a4,nzlo_out_6,nzhi_out_6,nylo_out_6,nyhi_out_6, - nxlo_out_6,nxhi_out_6,"pppm_disp:vdz_brick_a4"); + nxlo_out_6,nxhi_out_6,"pppm/disp:vdz_brick_a4"); memory->create3d_offset(vdx_brick_a5,nzlo_out_6,nzhi_out_6,nylo_out_6,nyhi_out_6, - nxlo_out_6,nxhi_out_6,"pppm_disp:vdx_brick_a5"); + nxlo_out_6,nxhi_out_6,"pppm/disp:vdx_brick_a5"); memory->create3d_offset(vdy_brick_a5,nzlo_out_6,nzhi_out_6,nylo_out_6,nyhi_out_6, - nxlo_out_6,nxhi_out_6,"pppm_disp:vdy_brick_a5"); + nxlo_out_6,nxhi_out_6,"pppm/disp:vdy_brick_a5"); memory->create3d_offset(vdz_brick_a5,nzlo_out_6,nzhi_out_6,nylo_out_6,nyhi_out_6, - nxlo_out_6,nxhi_out_6,"pppm_disp:vdz_brick_a5"); + nxlo_out_6,nxhi_out_6,"pppm/disp:vdz_brick_a5"); memory->create3d_offset(vdx_brick_a6,nzlo_out_6,nzhi_out_6,nylo_out_6,nyhi_out_6, - nxlo_out_6,nxhi_out_6,"pppm_disp:vdx_brick_a6"); + nxlo_out_6,nxhi_out_6,"pppm/disp:vdx_brick_a6"); memory->create3d_offset(vdy_brick_a6,nzlo_out_6,nzhi_out_6,nylo_out_6,nyhi_out_6, - nxlo_out_6,nxhi_out_6,"pppm_disp:vdy_brick_a6"); + nxlo_out_6,nxhi_out_6,"pppm/disp:vdy_brick_a6"); memory->create3d_offset(vdz_brick_a6,nzlo_out_6,nzhi_out_6,nylo_out_6,nyhi_out_6, - nxlo_out_6,nxhi_out_6,"pppm_disp:vdz_brick_a6"); + nxlo_out_6,nxhi_out_6,"pppm/disp:vdz_brick_a6"); } @@ -1372,163 +1370,163 @@ void PPPM_disp::allocate() for per atom calculations ------------------------------------------------------------------------- */ -void PPPM_disp::allocate_peratom() +void PPPMDisp::allocate_peratom() { if (function[0]) { - memory->create(buf3,nbuf_pa,"pppm_disp:buf3"); - memory->create(buf4,nbuf_pa,"pppm_disp:buf4"); + memory->create(buf3,nbuf_pa,"pppm/disp:buf3"); + memory->create(buf4,nbuf_pa,"pppm/disp:buf4"); if (differentiation_flag != 1) memory->create3d_offset(u_brick,nzlo_out,nzhi_out,nylo_out,nyhi_out, - nxlo_out,nxhi_out,"pppm_disp:u_brick"); + nxlo_out,nxhi_out,"pppm/disp:u_brick"); memory->create3d_offset(v0_brick,nzlo_out,nzhi_out,nylo_out,nyhi_out, - nxlo_out,nxhi_out,"pppm_disp:v0_brick"); + nxlo_out,nxhi_out,"pppm/disp:v0_brick"); memory->create3d_offset(v1_brick,nzlo_out,nzhi_out,nylo_out,nyhi_out, - nxlo_out,nxhi_out,"pppm_disp:v1_brick"); + nxlo_out,nxhi_out,"pppm/disp:v1_brick"); memory->create3d_offset(v2_brick,nzlo_out,nzhi_out,nylo_out,nyhi_out, - nxlo_out,nxhi_out,"pppm_disp:v2_brick"); + nxlo_out,nxhi_out,"pppm/disp:v2_brick"); memory->create3d_offset(v3_brick,nzlo_out,nzhi_out,nylo_out,nyhi_out, - nxlo_out,nxhi_out,"pppm_disp:v3_brick"); + nxlo_out,nxhi_out,"pppm/disp:v3_brick"); memory->create3d_offset(v4_brick,nzlo_out,nzhi_out,nylo_out,nyhi_out, - nxlo_out,nxhi_out,"pppm_disp:v4_brick"); + nxlo_out,nxhi_out,"pppm/disp:v4_brick"); memory->create3d_offset(v5_brick,nzlo_out,nzhi_out,nylo_out,nyhi_out, - nxlo_out,nxhi_out,"pppm_disp:v5_brick"); + nxlo_out,nxhi_out,"pppm/disp:v5_brick"); } if (function[1]) { - memory->create(buf3_6,nbuf_pa_6,"pppm_disp:buf3_6"); - memory->create(buf4_6,nbuf_pa_6,"pppm_disp:buf4_6"); + memory->create(buf3_6,nbuf_pa_6,"pppm/disp:buf3_6"); + memory->create(buf4_6,nbuf_pa_6,"pppm/disp:buf4_6"); if ( differentiation_flag != 1 ) memory->create3d_offset(u_brick_g,nzlo_out_6,nzhi_out_6,nylo_out_6,nyhi_out_6, - nxlo_out_6,nxhi_out_6,"pppm_disp:u_brick_g"); + nxlo_out_6,nxhi_out_6,"pppm/disp:u_brick_g"); memory->create3d_offset(v0_brick_g,nzlo_out_6,nzhi_out_6,nylo_out_6,nyhi_out_6, - nxlo_out_6,nxhi_out_6,"pppm_disp:v0_brick_g"); + nxlo_out_6,nxhi_out_6,"pppm/disp:v0_brick_g"); memory->create3d_offset(v1_brick_g,nzlo_out_6,nzhi_out_6,nylo_out_6,nyhi_out_6, - nxlo_out_6,nxhi_out_6,"pppm_disp:v1_brick_g"); + nxlo_out_6,nxhi_out_6,"pppm/disp:v1_brick_g"); memory->create3d_offset(v2_brick_g,nzlo_out_6,nzhi_out_6,nylo_out_6,nyhi_out_6, - nxlo_out_6,nxhi_out_6,"pppm_disp:v2_brick_g"); + nxlo_out_6,nxhi_out_6,"pppm/disp:v2_brick_g"); memory->create3d_offset(v3_brick_g,nzlo_out_6,nzhi_out_6,nylo_out_6,nyhi_out_6, - nxlo_out_6,nxhi_out_6,"pppm_disp:v3_brick_g"); + nxlo_out_6,nxhi_out_6,"pppm/disp:v3_brick_g"); memory->create3d_offset(v4_brick_g,nzlo_out_6,nzhi_out_6,nylo_out_6,nyhi_out_6, - nxlo_out_6,nxhi_out_6,"pppm_disp:v4_brick_g"); + nxlo_out_6,nxhi_out_6,"pppm/disp:v4_brick_g"); memory->create3d_offset(v5_brick_g,nzlo_out_6,nzhi_out_6,nylo_out_6,nyhi_out_6, - nxlo_out_6,nxhi_out_6,"pppm_disp:v5_brick_g"); + nxlo_out_6,nxhi_out_6,"pppm/disp:v5_brick_g"); } if (function[2]) { - memory->create(buf3_6,7*nbuf_pa_6,"pppm_disp:buf3"); - memory->create(buf4_6,7*nbuf_pa_6,"pppm_disp:buf4"); + memory->create(buf3_6,7*nbuf_pa_6,"pppm/disp:buf3"); + memory->create(buf4_6,7*nbuf_pa_6,"pppm/disp:buf4"); if ( differentiation_flag != 1 ) { memory->create3d_offset(u_brick_a0,nzlo_out_6,nzhi_out_6,nylo_out_6,nyhi_out_6, - nxlo_out_6,nxhi_out_6,"pppm_disp:u_brick_a0"); + nxlo_out_6,nxhi_out_6,"pppm/disp:u_brick_a0"); memory->create3d_offset(u_brick_a1,nzlo_out_6,nzhi_out_6,nylo_out_6,nyhi_out_6, - nxlo_out_6,nxhi_out_6,"pppm_disp:u_brick_a1"); + nxlo_out_6,nxhi_out_6,"pppm/disp:u_brick_a1"); memory->create3d_offset(u_brick_a2,nzlo_out_6,nzhi_out_6,nylo_out_6,nyhi_out_6, - nxlo_out_6,nxhi_out_6,"pppm_disp:u_brick_a2"); + nxlo_out_6,nxhi_out_6,"pppm/disp:u_brick_a2"); memory->create3d_offset(u_brick_a3,nzlo_out_6,nzhi_out_6,nylo_out_6,nyhi_out_6, - nxlo_out_6,nxhi_out_6,"pppm_disp:u_brick_a3"); + nxlo_out_6,nxhi_out_6,"pppm/disp:u_brick_a3"); memory->create3d_offset(u_brick_a4,nzlo_out_6,nzhi_out_6,nylo_out_6,nyhi_out_6, - nxlo_out_6,nxhi_out_6,"pppm_disp:u_brick_a4"); + nxlo_out_6,nxhi_out_6,"pppm/disp:u_brick_a4"); memory->create3d_offset(u_brick_a5,nzlo_out_6,nzhi_out_6,nylo_out_6,nyhi_out_6, - nxlo_out_6,nxhi_out_6,"pppm_disp:u_brick_a5"); + nxlo_out_6,nxhi_out_6,"pppm/disp:u_brick_a5"); memory->create3d_offset(u_brick_a6,nzlo_out_6,nzhi_out_6,nylo_out_6,nyhi_out_6, - nxlo_out_6,nxhi_out_6,"pppm_disp:u_brick_a6"); + nxlo_out_6,nxhi_out_6,"pppm/disp:u_brick_a6"); } memory->create3d_offset(v0_brick_a0,nzlo_out_6,nzhi_out_6,nylo_out_6,nyhi_out_6, - nxlo_out_6,nxhi_out_6,"pppm_disp:v0_brick_a0"); + nxlo_out_6,nxhi_out_6,"pppm/disp:v0_brick_a0"); memory->create3d_offset(v1_brick_a0,nzlo_out_6,nzhi_out_6,nylo_out_6,nyhi_out_6, - nxlo_out_6,nxhi_out_6,"pppm_disp:v1_brick_a0"); + nxlo_out_6,nxhi_out_6,"pppm/disp:v1_brick_a0"); memory->create3d_offset(v2_brick_a0,nzlo_out_6,nzhi_out_6,nylo_out_6,nyhi_out_6, - nxlo_out_6,nxhi_out_6,"pppm_disp:v2_brick_a0"); + nxlo_out_6,nxhi_out_6,"pppm/disp:v2_brick_a0"); memory->create3d_offset(v3_brick_a0,nzlo_out_6,nzhi_out_6,nylo_out_6,nyhi_out_6, - nxlo_out_6,nxhi_out_6,"pppm_disp:v3_brick_a0"); + nxlo_out_6,nxhi_out_6,"pppm/disp:v3_brick_a0"); memory->create3d_offset(v4_brick_a0,nzlo_out_6,nzhi_out_6,nylo_out_6,nyhi_out_6, - nxlo_out_6,nxhi_out_6,"pppm_disp:v4_brick_a0"); + nxlo_out_6,nxhi_out_6,"pppm/disp:v4_brick_a0"); memory->create3d_offset(v5_brick_a0,nzlo_out_6,nzhi_out_6,nylo_out_6,nyhi_out_6, - nxlo_out_6,nxhi_out_6,"pppm_disp:v5_brick_a0"); + nxlo_out_6,nxhi_out_6,"pppm/disp:v5_brick_a0"); memory->create3d_offset(v0_brick_a1,nzlo_out_6,nzhi_out_6,nylo_out_6,nyhi_out_6, - nxlo_out_6,nxhi_out_6,"pppm_disp:v0_brick_a1"); + nxlo_out_6,nxhi_out_6,"pppm/disp:v0_brick_a1"); memory->create3d_offset(v1_brick_a1,nzlo_out_6,nzhi_out_6,nylo_out_6,nyhi_out_6, - nxlo_out_6,nxhi_out_6,"pppm_disp:v1_brick_a1"); + nxlo_out_6,nxhi_out_6,"pppm/disp:v1_brick_a1"); memory->create3d_offset(v2_brick_a1,nzlo_out_6,nzhi_out_6,nylo_out_6,nyhi_out_6, - nxlo_out_6,nxhi_out_6,"pppm_disp:v2_brick_a1"); + nxlo_out_6,nxhi_out_6,"pppm/disp:v2_brick_a1"); memory->create3d_offset(v3_brick_a1,nzlo_out_6,nzhi_out_6,nylo_out_6,nyhi_out_6, - nxlo_out_6,nxhi_out_6,"pppm_disp:v3_brick_a1"); + nxlo_out_6,nxhi_out_6,"pppm/disp:v3_brick_a1"); memory->create3d_offset(v4_brick_a1,nzlo_out_6,nzhi_out_6,nylo_out_6,nyhi_out_6, - nxlo_out_6,nxhi_out_6,"pppm_disp:v4_brick_a1"); + nxlo_out_6,nxhi_out_6,"pppm/disp:v4_brick_a1"); memory->create3d_offset(v5_brick_a1,nzlo_out_6,nzhi_out_6,nylo_out_6,nyhi_out_6, - nxlo_out_6,nxhi_out_6,"pppm_disp:v5_brick_a1"); + nxlo_out_6,nxhi_out_6,"pppm/disp:v5_brick_a1"); memory->create3d_offset(v0_brick_a2,nzlo_out_6,nzhi_out_6,nylo_out_6,nyhi_out_6, - nxlo_out_6,nxhi_out_6,"pppm_disp:v0_brick_a2"); + nxlo_out_6,nxhi_out_6,"pppm/disp:v0_brick_a2"); memory->create3d_offset(v1_brick_a2,nzlo_out_6,nzhi_out_6,nylo_out_6,nyhi_out_6, - nxlo_out_6,nxhi_out_6,"pppm_disp:v1_brick_a2"); + nxlo_out_6,nxhi_out_6,"pppm/disp:v1_brick_a2"); memory->create3d_offset(v2_brick_a2,nzlo_out_6,nzhi_out_6,nylo_out_6,nyhi_out_6, - nxlo_out_6,nxhi_out_6,"pppm_disp:v2_brick_a2"); + nxlo_out_6,nxhi_out_6,"pppm/disp:v2_brick_a2"); memory->create3d_offset(v3_brick_a2,nzlo_out_6,nzhi_out_6,nylo_out_6,nyhi_out_6, - nxlo_out_6,nxhi_out_6,"pppm_disp:v3_brick_a2"); + nxlo_out_6,nxhi_out_6,"pppm/disp:v3_brick_a2"); memory->create3d_offset(v4_brick_a2,nzlo_out_6,nzhi_out_6,nylo_out_6,nyhi_out_6, - nxlo_out_6,nxhi_out_6,"pppm_disp:v4_brick_a2"); + nxlo_out_6,nxhi_out_6,"pppm/disp:v4_brick_a2"); memory->create3d_offset(v5_brick_a2,nzlo_out_6,nzhi_out_6,nylo_out_6,nyhi_out_6, - nxlo_out_6,nxhi_out_6,"pppm_disp:v5_brick_a2"); + nxlo_out_6,nxhi_out_6,"pppm/disp:v5_brick_a2"); memory->create3d_offset(v0_brick_a3,nzlo_out_6,nzhi_out_6,nylo_out_6,nyhi_out_6, - nxlo_out_6,nxhi_out_6,"pppm_disp:v0_brick_a3"); + nxlo_out_6,nxhi_out_6,"pppm/disp:v0_brick_a3"); memory->create3d_offset(v1_brick_a3,nzlo_out_6,nzhi_out_6,nylo_out_6,nyhi_out_6, - nxlo_out_6,nxhi_out_6,"pppm_disp:v1_brick_a3"); + nxlo_out_6,nxhi_out_6,"pppm/disp:v1_brick_a3"); memory->create3d_offset(v2_brick_a3,nzlo_out_6,nzhi_out_6,nylo_out_6,nyhi_out_6, - nxlo_out_6,nxhi_out_6,"pppm_disp:v2_brick_a3"); + nxlo_out_6,nxhi_out_6,"pppm/disp:v2_brick_a3"); memory->create3d_offset(v3_brick_a3,nzlo_out_6,nzhi_out_6,nylo_out_6,nyhi_out_6, - nxlo_out_6,nxhi_out_6,"pppm_disp:v3_brick_a3"); + nxlo_out_6,nxhi_out_6,"pppm/disp:v3_brick_a3"); memory->create3d_offset(v4_brick_a3,nzlo_out_6,nzhi_out_6,nylo_out_6,nyhi_out_6, - nxlo_out_6,nxhi_out_6,"pppm_disp:v4_brick_a3"); + nxlo_out_6,nxhi_out_6,"pppm/disp:v4_brick_a3"); memory->create3d_offset(v5_brick_a3,nzlo_out_6,nzhi_out_6,nylo_out_6,nyhi_out_6, - nxlo_out_6,nxhi_out_6,"pppm_disp:v5_brick_a3"); + nxlo_out_6,nxhi_out_6,"pppm/disp:v5_brick_a3"); memory->create3d_offset(v0_brick_a4,nzlo_out_6,nzhi_out_6,nylo_out_6,nyhi_out_6, - nxlo_out_6,nxhi_out_6,"pppm_disp:v0_brick_a4"); + nxlo_out_6,nxhi_out_6,"pppm/disp:v0_brick_a4"); memory->create3d_offset(v1_brick_a4,nzlo_out_6,nzhi_out_6,nylo_out_6,nyhi_out_6, - nxlo_out_6,nxhi_out_6,"pppm_disp:v1_brick_a4"); + nxlo_out_6,nxhi_out_6,"pppm/disp:v1_brick_a4"); memory->create3d_offset(v2_brick_a4,nzlo_out_6,nzhi_out_6,nylo_out_6,nyhi_out_6, - nxlo_out_6,nxhi_out_6,"pppm_disp:v2_brick_a4"); + nxlo_out_6,nxhi_out_6,"pppm/disp:v2_brick_a4"); memory->create3d_offset(v3_brick_a4,nzlo_out_6,nzhi_out_6,nylo_out_6,nyhi_out_6, - nxlo_out_6,nxhi_out_6,"pppm_disp:v3_brick_a4"); + nxlo_out_6,nxhi_out_6,"pppm/disp:v3_brick_a4"); memory->create3d_offset(v4_brick_a4,nzlo_out_6,nzhi_out_6,nylo_out_6,nyhi_out_6, - nxlo_out_6,nxhi_out_6,"pppm_disp:v4_brick_a4"); + nxlo_out_6,nxhi_out_6,"pppm/disp:v4_brick_a4"); memory->create3d_offset(v5_brick_a4,nzlo_out_6,nzhi_out_6,nylo_out_6,nyhi_out_6, - nxlo_out_6,nxhi_out_6,"pppm_disp:v5_brick_a4"); + nxlo_out_6,nxhi_out_6,"pppm/disp:v5_brick_a4"); memory->create3d_offset(v0_brick_a5,nzlo_out_6,nzhi_out_6,nylo_out_6,nyhi_out_6, - nxlo_out_6,nxhi_out_6,"pppm_disp:v0_brick_a5"); + nxlo_out_6,nxhi_out_6,"pppm/disp:v0_brick_a5"); memory->create3d_offset(v1_brick_a5,nzlo_out_6,nzhi_out_6,nylo_out_6,nyhi_out_6, - nxlo_out_6,nxhi_out_6,"pppm_disp:v1_brick_a5"); + nxlo_out_6,nxhi_out_6,"pppm/disp:v1_brick_a5"); memory->create3d_offset(v2_brick_a5,nzlo_out_6,nzhi_out_6,nylo_out_6,nyhi_out_6, - nxlo_out_6,nxhi_out_6,"pppm_disp:v2_brick_a5"); + nxlo_out_6,nxhi_out_6,"pppm/disp:v2_brick_a5"); memory->create3d_offset(v3_brick_a5,nzlo_out_6,nzhi_out_6,nylo_out_6,nyhi_out_6, - nxlo_out_6,nxhi_out_6,"pppm_disp:v3_brick_a5"); + nxlo_out_6,nxhi_out_6,"pppm/disp:v3_brick_a5"); memory->create3d_offset(v4_brick_a5,nzlo_out_6,nzhi_out_6,nylo_out_6,nyhi_out_6, - nxlo_out_6,nxhi_out_6,"pppm_disp:v4_brick_a5"); + nxlo_out_6,nxhi_out_6,"pppm/disp:v4_brick_a5"); memory->create3d_offset(v5_brick_a5,nzlo_out_6,nzhi_out_6,nylo_out_6,nyhi_out_6, - nxlo_out_6,nxhi_out_6,"pppm_disp:v5_brick_a5"); + nxlo_out_6,nxhi_out_6,"pppm/disp:v5_brick_a5"); memory->create3d_offset(v0_brick_a6,nzlo_out_6,nzhi_out_6,nylo_out_6,nyhi_out_6, - nxlo_out_6,nxhi_out_6,"pppm_disp:v0_brick_a6"); + nxlo_out_6,nxhi_out_6,"pppm/disp:v0_brick_a6"); memory->create3d_offset(v1_brick_a6,nzlo_out_6,nzhi_out_6,nylo_out_6,nyhi_out_6, - nxlo_out_6,nxhi_out_6,"pppm_disp:v1_brick_a6"); + nxlo_out_6,nxhi_out_6,"pppm/disp:v1_brick_a6"); memory->create3d_offset(v2_brick_a6,nzlo_out_6,nzhi_out_6,nylo_out_6,nyhi_out_6, - nxlo_out_6,nxhi_out_6,"pppm_disp:v2_brick_a6"); + nxlo_out_6,nxhi_out_6,"pppm/disp:v2_brick_a6"); memory->create3d_offset(v3_brick_a6,nzlo_out_6,nzhi_out_6,nylo_out_6,nyhi_out_6, - nxlo_out_6,nxhi_out_6,"pppm_disp:v3_brick_a6"); + nxlo_out_6,nxhi_out_6,"pppm/disp:v3_brick_a6"); memory->create3d_offset(v4_brick_a6,nzlo_out_6,nzhi_out_6,nylo_out_6,nyhi_out_6, - nxlo_out_6,nxhi_out_6,"pppm_disp:v4_brick_a6"); + nxlo_out_6,nxhi_out_6,"pppm/disp:v4_brick_a6"); memory->create3d_offset(v5_brick_a6,nzlo_out_6,nzhi_out_6,nylo_out_6,nyhi_out_6, - nxlo_out_6,nxhi_out_6,"pppm_disp:v5_brick_a6"); + nxlo_out_6,nxhi_out_6,"pppm/disp:v5_brick_a6"); } } @@ -1538,7 +1536,7 @@ void PPPM_disp::allocate_peratom() deallocate memory that depends on # of K-vectors and order ------------------------------------------------------------------------- */ -void PPPM_disp::deallocate() +void PPPMDisp::deallocate() { memory->destroy3d_offset(density_brick,nzlo_out,nylo_out,nxlo_out); memory->destroy3d_offset(vdx_brick,nzlo_out,nylo_out,nxlo_out); @@ -1672,7 +1670,7 @@ void PPPM_disp::deallocate() for per atom calculations ------------------------------------------------------------------------- */ -void PPPM_disp::deallocate_peratom() +void PPPMDisp::deallocate_peratom() { memory->destroy3d_offset(u_brick, nzlo_out, nylo_out, nxlo_out); memory->destroy3d_offset(v0_brick, nzlo_out, nylo_out, nxlo_out); @@ -1758,7 +1756,7 @@ void PPPM_disp::deallocate_peratom() for Coulomb interactions ------------------------------------------------------------------------- */ -void PPPM_disp::set_grid() +void PPPMDisp::set_grid() { double q2 = qsqsum * force->qqrd2e / force->dielectric; @@ -1846,7 +1844,7 @@ void PPPM_disp::set_grid() set the FFT parameters ------------------------------------------------------------------------- */ -void PPPM_disp::set_fft_parameters(int& nx_p,int& ny_p,int& nz_p, +void PPPMDisp::set_fft_parameters(int& nx_p,int& ny_p,int& nz_p, int& nxlo_f,int& nylo_f,int& nzlo_f, int& nxhi_f,int& nyhi_f,int& nzhi_f, int& nxlo_i,int& nylo_i,int& nzlo_i, @@ -2098,7 +2096,7 @@ void PPPM_disp::set_fft_parameters(int& nx_p,int& ny_p,int& nz_p, return 1 if yes, 0 if no ------------------------------------------------------------------------- */ -int PPPM_disp::factorable(int n) +int PPPMDisp::factorable(int n) { int i; @@ -2118,7 +2116,7 @@ int PPPM_disp::factorable(int n) /* ---------------------------------------------------------------------- pre-compute Green's function denominator expansion coeffs, Gamma(2n) ------------------------------------------------------------------------- */ -void PPPM_disp::adjust_gewald() +void PPPMDisp::adjust_gewald() { // Use Newton solver to find g_ewald @@ -2145,7 +2143,7 @@ void PPPM_disp::adjust_gewald() Calculate f(x) ------------------------------------------------------------------------- */ -double PPPM_disp::f() +double PPPMDisp::f() { double df_rspace, df_kspace; double q2 = qsqsum * force->qqrd2e / force->dielectric; @@ -2169,7 +2167,7 @@ double PPPM_disp::f() [f(x + h) - f(x)] / h ------------------------------------------------------------------------- */ -double PPPM_disp::derivf() +double PPPMDisp::derivf() { double h = 0.000001; //Derivative step-size double df,f1,f2,g_ewald_old; @@ -2188,7 +2186,7 @@ double PPPM_disp::derivf() Calculate the final estimator for the accuracy ------------------------------------------------------------------------- */ -double PPPM_disp::final_accuracy() +double PPPMDisp::final_accuracy() { double df_rspace, df_kspace; double q2 = qsqsum * force->qqrd2e / force->dielectric; @@ -2212,7 +2210,7 @@ double PPPM_disp::final_accuracy() Calculate the final estimator for the Dispersion accuracy ------------------------------------------------------------------------- */ -double PPPM_disp::final_accuracy_6() +double PPPMDisp::final_accuracy_6() { double df_rspace, df_kspace; double xprd = domain->xprd; @@ -2234,7 +2232,7 @@ double PPPM_disp::final_accuracy_6() Compute qopt for Coulomb interactions ------------------------------------------------------------------------- */ -double PPPM_disp::compute_qopt() +double PPPMDisp::compute_qopt() { double qopt; if (differentiation_flag == 1) { @@ -2251,7 +2249,7 @@ double PPPM_disp::compute_qopt() Compute qopt for Dispersion interactions ------------------------------------------------------------------------- */ -double PPPM_disp::compute_qopt_6() +double PPPMDisp::compute_qopt_6() { double qopt; if (differentiation_flag == 1) { @@ -2268,7 +2266,7 @@ double PPPM_disp::compute_qopt_6() Compute qopt for the ik differentiation scheme and Coulomb interaction ------------------------------------------------------------------------- */ -double PPPM_disp::compute_qopt_ik() +double PPPMDisp::compute_qopt_ik() { double qopt = 0.0; int k,l,m; @@ -2353,7 +2351,7 @@ double PPPM_disp::compute_qopt_ik() Compute qopt for the ad differentiation scheme and Coulomb interaction ------------------------------------------------------------------------- */ -double PPPM_disp::compute_qopt_ad() +double PPPMDisp::compute_qopt_ad() { double qopt = 0.0; int k,l,m; @@ -2443,7 +2441,7 @@ double PPPM_disp::compute_qopt_ad() Compute qopt for the ik differentiation scheme and Dispersion interaction ------------------------------------------------------------------------- */ -double PPPM_disp::compute_qopt_6_ik() +double PPPMDisp::compute_qopt_6_ik() { double qopt = 0.0; int k,l,m,n; @@ -2537,7 +2535,7 @@ double PPPM_disp::compute_qopt_6_ik() Compute qopt for the ad differentiation scheme and Dispersion interaction ------------------------------------------------------------------------- */ -double PPPM_disp::compute_qopt_6_ad() +double PPPMDisp::compute_qopt_6_ad() { double qopt = 0.0; int k,l,m; @@ -2632,7 +2630,7 @@ double PPPM_disp::compute_qopt_6_ad() for Dispersion interactions ------------------------------------------------------------------------- */ -void PPPM_disp::set_grid_6() +void PPPMDisp::set_grid_6() { // Calculate csum if (!csumflag) calc_csum(); @@ -2648,7 +2646,7 @@ void PPPM_disp::set_grid_6() Calculate the sum of the squared dispersion coefficients and other related quantities required for the calculations ------------------------------------------------------------------------- */ -void PPPM_disp::calc_csum() +void PPPMDisp::calc_csum() { csumij = 0.0; @@ -2717,7 +2715,7 @@ void PPPM_disp::calc_csum() adjust g_ewald_6 to the new grid size ------------------------------------------------------------------------- */ -void PPPM_disp::adjust_gewald_6() +void PPPMDisp::adjust_gewald_6() { // Use Newton solver to find g_ewald_6 double dx; @@ -2742,7 +2740,7 @@ void PPPM_disp::adjust_gewald_6() Calculate f(x) for Dispersion interaction ------------------------------------------------------------------------- */ -double PPPM_disp::f_6() +double PPPMDisp::f_6() { double df_rspace, df_kspace; double *prd; @@ -2769,7 +2767,7 @@ double PPPM_disp::f_6() [f(x + h) - f(x)] / h ------------------------------------------------------------------------- */ -double PPPM_disp::derivf_6() +double PPPMDisp::derivf_6() { double h = 0.000001; //Derivative step-size double df,f1,f2,g_ewald_old; @@ -2789,7 +2787,7 @@ double PPPM_disp::derivf_6() calculate an initial value for g_ewald_6 ---------------------------------------------------------------------- */ -void PPPM_disp::set_init_g6() +void PPPMDisp::set_init_g6() { // use xprd,yprd,zprd even if triclinic so grid size is the same // adjust z dimension for 2d slab PPPM @@ -2848,7 +2846,7 @@ void PPPM_disp::set_init_g6() calculate nx_pppm, ny_pppm, nz_pppm for dispersion interaction ---------------------------------------------------------------------- */ -void PPPM_disp::set_n_pppm_6() +void PPPMDisp::set_n_pppm_6() { bigint natoms = atom->natoms; @@ -2913,7 +2911,7 @@ void PPPM_disp::set_n_pppm_6() calculate the real space error for dispersion interactions ---------------------------------------------------------------------- */ -double PPPM_disp::lj_rspace_error() +double PPPMDisp::lj_rspace_error() { bigint natoms = atom->natoms; double xprd = domain->xprd; @@ -2935,7 +2933,7 @@ double PPPM_disp::lj_rspace_error() fourier transformed vectors ------------------------------------------------------------------------- */ -void PPPM_disp::prepare_splitting() +void PPPMDisp::prepare_splitting() { // allocate vectors // communication = stores how many points are exchanged with each processor @@ -2946,10 +2944,10 @@ void PPPM_disp::prepare_splitting() int **com_matrix_all; int **fftpoints; - memory->create(communication, nprocs, "pppm_disp:communication"); - memory->create(com_matrix, nprocs, nprocs, "pppm_disp:com_matrix"); - memory->create(com_matrix_all, nprocs, nprocs, "pppm_disp:com_matrix_all"); - memory->create(fftpoints, nprocs, 4, "pppm_disp:fftpoints"); + memory->create(communication, nprocs, "pppm/disp:communication"); + memory->create(com_matrix, nprocs, nprocs, "pppm/disp:com_matrix"); + memory->create(com_matrix_all, nprocs, nprocs, "pppm/disp:com_matrix_all"); + memory->create(fftpoints, nprocs, 4, "pppm/disp:fftpoints"); memset(&(com_matrix[0][0]), 0, nprocs*nprocs*sizeof(int)); memset(communication, 0, nprocs*sizeof(int)); @@ -3005,12 +3003,12 @@ void PPPM_disp::prepare_splitting() if (!com_matrix[me][me]) com_procs++; //// allocate further vectors - memory->create(splitbuf1, com_procs, com_max*2, "pppm_disp:splitbuf1"); - memory->create(splitbuf2, com_procs, com_max*2, "pppm_disp:splitbuf2"); - memory->create(dict_send, nfft_6, 2, "pppm_disp:dict_send"); - memory->create(dict_rec,com_procs, com_max, "pppm_disp:dict_rec"); - memory->create(com_each, com_procs, "pppm_disp:com_each"); - memory->create(com_order, com_procs, "pppm_disp:com_order"); + memory->create(splitbuf1, com_procs, com_max*2, "pppm/disp:splitbuf1"); + memory->create(splitbuf2, com_procs, com_max*2, "pppm/disp:splitbuf2"); + memory->create(dict_send, nfft_6, 2, "pppm/disp:dict_send"); + memory->create(dict_rec,com_procs, com_max, "pppm/disp:dict_rec"); + memory->create(com_each, com_procs, "pppm/disp:com_each"); + memory->create(com_order, com_procs, "pppm/disp:com_order"); //// exchange communication matrix between the procs if (nprocs > 1){ @@ -3025,10 +3023,10 @@ void PPPM_disp::prepare_splitting() for (i = 0; i < com_procs; i++) com_each[i] = 2*communication[com_order[i]]; int *com_send; - memory->create(com_send, com_procs, "pppm_disp:com_send"); + memory->create(com_send, com_procs, "pppm/disp:com_send"); memset(com_send, 0, com_procs*sizeof(int)); int **changelist; - memory->create(changelist, nfft_6, 5, "pppm_disp:changelist"); + memory->create(changelist, nfft_6, 5, "pppm/disp:changelist"); int whichproc; //// loop over mesh points to fill dict_send @@ -3103,7 +3101,7 @@ void PPPM_disp::prepare_splitting() Compyute the modified (hockney-eastwood) coulomb green function ---------------------------------------------------------------------- */ -void PPPM_disp::compute_gf() +void PPPMDisp::compute_gf() { int k,l,m,n; double *prd; @@ -3179,7 +3177,7 @@ void PPPM_disp::compute_gf() and Coulomb interaction ------------------------------------------------------------------------- */ -void PPPM_disp::compute_sf_precoeff(int nxp, int nyp, int nzp, int ord, +void PPPMDisp::compute_sf_precoeff(int nxp, int nyp, int nzp, int ord, int nxlo_ft, int nylo_ft, int nzlo_ft, int nxhi_ft, int nyhi_ft, int nzhi_ft, double *sf_pre1, double *sf_pre2, double *sf_pre3, @@ -3305,7 +3303,7 @@ void PPPM_disp::compute_sf_precoeff(int nxp, int nyp, int nzp, int ord, Compute the modified (hockney-eastwood) dispersion green function ---------------------------------------------------------------------- */ -void PPPM_disp::compute_gf_6() +void PPPMDisp::compute_gf_6() { double *prd; int k,l,m,n; @@ -3391,7 +3389,7 @@ void PPPM_disp::compute_gf_6() compute self force coefficients for ad-differentiation scheme and Coulomb interaction ------------------------------------------------------------------------- */ -void PPPM_disp::compute_sf_coeff() +void PPPMDisp::compute_sf_coeff() { int i,k,l,m,n; double *prd; @@ -3447,7 +3445,7 @@ void PPPM_disp::compute_sf_coeff() and Dispersion interaction ------------------------------------------------------------------------- */ -void PPPM_disp::compute_sf_coeff_6() +void PPPMDisp::compute_sf_coeff_6() { int i,k,l,m,n; double *prd; @@ -3512,7 +3510,7 @@ void PPPM_disp::compute_sf_coeff_6() gf_b = denominator expansion coeffs ------------------------------------------------------------------------- */ -double PPPM_disp::gf_denom(double x, double y, double z, double *g_b, int ord) +double PPPMDisp::gf_denom(double x, double y, double z, double *g_b, int ord) { double sx,sy,sz; sz = sy = sx = 0.0; @@ -3529,7 +3527,7 @@ double PPPM_disp::gf_denom(double x, double y, double z, double *g_b, int ord) pre-compute Green's function denominator expansion coeffs, Gamma(2n) ------------------------------------------------------------------------- */ -void PPPM_disp::compute_gf_denom(double* gf, int ord) +void PPPMDisp::compute_gf_denom(double* gf, int ord) { int k,l,m; @@ -3555,7 +3553,7 @@ void PPPM_disp::compute_gf_denom(double* gf, int ord) mixing ------------------------------------------------------------------------- */ -void PPPM_disp::brick2fft(int nxlo_o, int nylo_o, int nzlo_o, +void PPPMDisp::brick2fft(int nxlo_o, int nylo_o, int nzlo_o, int nxhi_o, int nyhi_o, int nzhi_o, int nxlo_i, int nylo_i, int nzlo_i, int nxhi_i, int nyhi_i, int nzhi_i, @@ -3733,7 +3731,7 @@ void PPPM_disp::brick2fft(int nxlo_o, int nylo_o, int nzlo_o, for dispersion with arithmetic mixing rule ------------------------------------------------------------------------- */ -void PPPM_disp::brick2fft_a() +void PPPMDisp::brick2fft_a() { int i,n,ix,iy,iz; MPI_Request request; @@ -4002,7 +4000,7 @@ void PPPM_disp::brick2fft_a() mixing only for ik differentiation ------------------------------------------------------------------------- */ -void PPPM_disp::fillbrick_ik(int nxlo_o, int nylo_o, int nzlo_o, +void PPPMDisp::fillbrick_ik(int nxlo_o, int nylo_o, int nzlo_o, int nxhi_o, int nyhi_o, int nzhi_o, int nxlo_i, int nylo_i, int nzlo_i, int nxhi_i, int nyhi_i, int nzhi_i, @@ -4203,7 +4201,7 @@ void PPPM_disp::fillbrick_ik(int nxlo_o, int nylo_o, int nzlo_o, mixing only for ad differentitaion ------------------------------------------------------------------------- */ -void PPPM_disp::fillbrick_ad(int nxlo_o, int nylo_o, int nzlo_o, +void PPPMDisp::fillbrick_ad(int nxlo_o, int nylo_o, int nzlo_o, int nxhi_o, int nyhi_o, int nzhi_o, int nxlo_i, int nylo_i, int nzlo_i, int nxhi_i, int nyhi_i, int nzhi_i, @@ -4378,7 +4376,7 @@ void PPPM_disp::fillbrick_ad(int nxlo_o, int nylo_o, int nzlo_o, for ik scheme ------------------------------------------------------------------------- */ -void PPPM_disp::fillbrick_peratom_ik(int nxlo_o, int nylo_o, int nzlo_o, +void PPPMDisp::fillbrick_peratom_ik(int nxlo_o, int nylo_o, int nzlo_o, int nxhi_o, int nyhi_o, int nzhi_o, int nxlo_i, int nylo_i, int nzlo_i, int nxhi_i, int nyhi_i, int nzhi_i, @@ -4650,7 +4648,7 @@ void PPPM_disp::fillbrick_peratom_ik(int nxlo_o, int nylo_o, int nzlo_o, for ik scheme ------------------------------------------------------------------------- */ -void PPPM_disp::fillbrick_peratom_ad(int nxlo_o, int nylo_o, int nzlo_o, +void PPPMDisp::fillbrick_peratom_ad(int nxlo_o, int nylo_o, int nzlo_o, int nxhi_o, int nyhi_o, int nzhi_o, int nxlo_i, int nylo_i, int nzlo_i, int nxhi_i, int nyhi_i, int nzhi_i, @@ -4888,7 +4886,7 @@ void PPPM_disp::fillbrick_peratom_ad(int nxlo_o, int nylo_o, int nzlo_o, when using dispersion with arithmetic mixing only for ik scheme ------------------------------------------------------------------------- */ -void PPPM_disp::fillbrick_a_ik() +void PPPMDisp::fillbrick_a_ik() { int i,n,ix,iy,iz; MPI_Request request; @@ -5296,7 +5294,7 @@ void PPPM_disp::fillbrick_a_ik() when using dispersion with arithmetic mixing only for ad scheme ------------------------------------------------------------------------- */ -void PPPM_disp::fillbrick_a_ad() +void PPPMDisp::fillbrick_a_ad() { int i,n,ix,iy,iz; MPI_Request request; @@ -5536,7 +5534,7 @@ void PPPM_disp::fillbrick_a_ad() for ik scheme ------------------------------------------------------------------------- */ -void PPPM_disp::fillbrick_a_peratom_ik() +void PPPMDisp::fillbrick_a_peratom_ik() { int i,n,ix,iy,iz; MPI_Request request; @@ -6329,7 +6327,7 @@ void PPPM_disp::fillbrick_a_peratom_ik() for ik scheme ------------------------------------------------------------------------- */ -void PPPM_disp::fillbrick_a_peratom_ad() +void PPPMDisp::fillbrick_a_peratom_ad() { int i,n,ix,iy,iz; MPI_Request request; @@ -6990,7 +6988,7 @@ void PPPM_disp::fillbrick_a_peratom_ad() store central grid pt indices in part2grid array ------------------------------------------------------------------------- */ -void PPPM_disp::particle_map(double delx, double dely, double delz, +void PPPMDisp::particle_map(double delx, double dely, double delz, double sft, int** p2g, int nup, int nlow, int nxlo, int nylo, int nzlo, int nxhi, int nyhi, int nzhi) @@ -7023,11 +7021,11 @@ void PPPM_disp::particle_map(double delx, double dely, double delz, flag = 1; } - if (flag) error->one(FLERR,"Out of range atoms - cannot compute PPPM_disp"); + if (flag) error->one(FLERR,"Out of range atoms - cannot compute PPPMDisp"); } -void PPPM_disp::particle_map_c(double delx, double dely, double delz, +void PPPMDisp::particle_map_c(double delx, double dely, double delz, double sft, int** p2g, int nup, int nlow, int nxlo, int nylo, int nzlo, int nxhi, int nyhi, int nzhi) @@ -7043,7 +7041,7 @@ void PPPM_disp::particle_map_c(double delx, double dely, double delz, in global grid ------------------------------------------------------------------------- */ -void PPPM_disp::make_rho_c() +void PPPMDisp::make_rho_c() { int l,m,n,nx,ny,nz,mx,my,mz; FFT_SCALAR dx,dy,dz,x0,y0,z0; @@ -7096,7 +7094,7 @@ void PPPM_disp::make_rho_c() in global grid --- geometric mixing ------------------------------------------------------------------------- */ -void PPPM_disp::make_rho_g() +void PPPMDisp::make_rho_g() { int l,m,n,nx,ny,nz,mx,my,mz; FFT_SCALAR dx,dy,dz,x0,y0,z0; @@ -7149,7 +7147,7 @@ void PPPM_disp::make_rho_g() in global grid --- arithmetic mixing ------------------------------------------------------------------------- */ -void PPPM_disp::make_rho_a() +void PPPMDisp::make_rho_a() { int l,m,n,nx,ny,nz,mx,my,mz; FFT_SCALAR dx,dy,dz,x0,y0,z0,w; @@ -7218,7 +7216,7 @@ void PPPM_disp::make_rho_a() FFT-based Poisson solver for ik differentiation ------------------------------------------------------------------------- */ -void PPPM_disp::poisson_ik(FFT_SCALAR* wk1, FFT_SCALAR* wk2, +void PPPMDisp::poisson_ik(FFT_SCALAR* wk1, FFT_SCALAR* wk2, FFT_SCALAR* dfft, LAMMPS_NS::FFT3d* ft1,LAMMPS_NS::FFT3d* ft2, int nx_p, int ny_p, int nz_p, int nft, int nxlo_ft, int nylo_ft, int nzlo_ft, @@ -7362,7 +7360,7 @@ void PPPM_disp::poisson_ik(FFT_SCALAR* wk1, FFT_SCALAR* wk2, FFT-based Poisson solver for ad differentiation ------------------------------------------------------------------------- */ -void PPPM_disp::poisson_ad(FFT_SCALAR* wk1, FFT_SCALAR* wk2, +void PPPMDisp::poisson_ad(FFT_SCALAR* wk1, FFT_SCALAR* wk2, FFT_SCALAR* dfft, LAMMPS_NS::FFT3d* ft1,LAMMPS_NS::FFT3d* ft2, int nx_p, int ny_p, int nz_p, int nft, int nxlo_ft, int nylo_ft, int nzlo_ft, @@ -7450,7 +7448,7 @@ void PPPM_disp::poisson_ad(FFT_SCALAR* wk1, FFT_SCALAR* wk2, Fourier Transform for per atom virial calculations ------------------------------------------------------------------------- */ -void PPPM_disp:: poisson_peratom(FFT_SCALAR* wk1, FFT_SCALAR* wk2, LAMMPS_NS::FFT3d* ft2, +void PPPMDisp:: poisson_peratom(FFT_SCALAR* wk1, FFT_SCALAR* wk2, LAMMPS_NS::FFT3d* ft2, double** vcoeff, double** vcoeff2, int nft, int nxlo_i, int nylo_i, int nzlo_i, int nxhi_i, int nyhi_i, int nzhi_i, @@ -7521,7 +7519,7 @@ void PPPM_disp:: poisson_peratom(FFT_SCALAR* wk1, FFT_SCALAR* wk2, LAMMPS_NS::FF for ik scheme ------------------------------------------------------------------------- */ -void PPPM_disp::poisson_2s_ik(FFT_SCALAR* dfft_1, FFT_SCALAR* dfft_2, +void PPPMDisp::poisson_2s_ik(FFT_SCALAR* dfft_1, FFT_SCALAR* dfft_2, FFT_SCALAR*** vxbrick_1, FFT_SCALAR*** vybrick_1, FFT_SCALAR*** vzbrick_1, FFT_SCALAR*** vxbrick_2, FFT_SCALAR*** vybrick_2, FFT_SCALAR*** vzbrick_2, FFT_SCALAR*** u_pa_1, FFT_SCALAR*** v0_pa_1, FFT_SCALAR*** v1_pa_1, FFT_SCALAR*** v2_pa_1, @@ -7672,7 +7670,7 @@ void PPPM_disp::poisson_2s_ik(FFT_SCALAR* dfft_1, FFT_SCALAR* dfft_2, for ik scheme ------------------------------------------------------------------------- */ -void PPPM_disp::poisson_2s_ad(FFT_SCALAR* dfft_1, FFT_SCALAR* dfft_2, +void PPPMDisp::poisson_2s_ad(FFT_SCALAR* dfft_1, FFT_SCALAR* dfft_2, FFT_SCALAR*** u_pa_1, FFT_SCALAR*** v0_pa_1, FFT_SCALAR*** v1_pa_1, FFT_SCALAR*** v2_pa_1, FFT_SCALAR*** v3_pa_1, FFT_SCALAR*** v4_pa_1, FFT_SCALAR*** v5_pa_1, FFT_SCALAR*** u_pa_2, FFT_SCALAR*** v0_pa_2, FFT_SCALAR*** v1_pa_2, FFT_SCALAR*** v2_pa_2, @@ -7749,7 +7747,7 @@ void PPPM_disp::poisson_2s_ad(FFT_SCALAR* dfft_1, FFT_SCALAR* dfft_2, Fourier Transform for per atom virial calculations ------------------------------------------------------------------------- */ -void PPPM_disp::poisson_2s_peratom(FFT_SCALAR*** v0_pa_1, FFT_SCALAR*** v1_pa_1, FFT_SCALAR*** v2_pa_1, +void PPPMDisp::poisson_2s_peratom(FFT_SCALAR*** v0_pa_1, FFT_SCALAR*** v1_pa_1, FFT_SCALAR*** v2_pa_1, FFT_SCALAR*** v3_pa_1, FFT_SCALAR*** v4_pa_1, FFT_SCALAR*** v5_pa_1, FFT_SCALAR*** v0_pa_2, FFT_SCALAR*** v1_pa_2, FFT_SCALAR*** v2_pa_2, FFT_SCALAR*** v3_pa_2, FFT_SCALAR*** v4_pa_2, FFT_SCALAR*** v5_pa_2) @@ -7875,7 +7873,7 @@ void PPPM_disp::poisson_2s_peratom(FFT_SCALAR*** v0_pa_1, FFT_SCALAR*** v1_pa_1, splitting the fourier transform ------------------------------------------------------------------------- */ -void PPPM_disp::split_order(int** com_matrix) +void PPPMDisp::split_order(int** com_matrix) { // first element of com_order com_order[0] = me; @@ -7887,8 +7885,8 @@ void PPPM_disp::split_order(int** com_matrix) int *act_point = 0; int sum = 1; int curr_order = 1; - memory->create(busy, nprocs, "pppm_disp:busy"); - memory->create(act_point, nprocs, "pppm_disp:actpoint"); + memory->create(busy, nprocs, "pppm/disp:busy"); + memory->create(act_point, nprocs, "pppm/disp:actpoint"); memset(act_point, 0, nprocs*sizeof(int)); //repeate untill all entries in com_matrix are zero while (sum != 0) { @@ -7926,7 +7924,7 @@ void PPPM_disp::split_order(int** com_matrix) split the work vector into its real and imaginary parts ------------------------------------------------------------------------- */ -void PPPM_disp::split_fourier() +void PPPMDisp::split_fourier() { // add / substract half the value of work1 to split // fill work1 in splitbuf1 for communication @@ -7970,7 +7968,7 @@ void PPPM_disp::split_fourier() for ik scheme ------------------------------------------------------------------------- */ -void PPPM_disp::fieldforce_c_ik() +void PPPMDisp::fieldforce_c_ik() { int i,l,m,n,nx,ny,nz,mx,my,mz; FFT_SCALAR dx,dy,dz,x0,y0,z0; @@ -8028,7 +8026,7 @@ void PPPM_disp::fieldforce_c_ik() for ad scheme ------------------------------------------------------------------------- */ -void PPPM_disp::fieldforce_c_ad() +void PPPMDisp::fieldforce_c_ad() { int i,l,m,n,nx,ny,nz,mx,my,mz; FFT_SCALAR dx,dy,dz; @@ -8117,7 +8115,7 @@ void PPPM_disp::fieldforce_c_ad() interpolate from grid to get electric field & force on my particles ------------------------------------------------------------------------- */ -void PPPM_disp::fieldforce_c_peratom() +void PPPMDisp::fieldforce_c_peratom() { int i,l,m,n,nx,ny,nz,mx,my,mz; FFT_SCALAR dx,dy,dz,x0,y0,z0; @@ -8188,7 +8186,7 @@ void PPPM_disp::fieldforce_c_peratom() for geometric mixing rule ------------------------------------------------------------------------- */ -void PPPM_disp::fieldforce_g_ik() +void PPPMDisp::fieldforce_g_ik() { int i,l,m,n,nx,ny,nz,mx,my,mz; FFT_SCALAR dx,dy,dz,x0,y0,z0; @@ -8248,7 +8246,7 @@ void PPPM_disp::fieldforce_g_ik() for geometric mixing rule for ad scheme ------------------------------------------------------------------------- */ -void PPPM_disp::fieldforce_g_ad() +void PPPMDisp::fieldforce_g_ad() { int i,l,m,n,nx,ny,nz,mx,my,mz; FFT_SCALAR dx,dy,dz; @@ -8344,7 +8342,7 @@ void PPPM_disp::fieldforce_g_ad() for geometric mixing rule for per atom quantities ------------------------------------------------------------------------- */ -void PPPM_disp::fieldforce_g_peratom() +void PPPMDisp::fieldforce_g_peratom() { int i,l,m,n,nx,ny,nz,mx,my,mz; FFT_SCALAR dx,dy,dz,x0,y0,z0; @@ -8416,7 +8414,7 @@ void PPPM_disp::fieldforce_g_peratom() for arithmetic mixing rule and ik scheme ------------------------------------------------------------------------- */ -void PPPM_disp::fieldforce_a_ik() +void PPPMDisp::fieldforce_a_ik() { int i,l,m,n,nx,ny,nz,mx,my,mz; FFT_SCALAR dx,dy,dz,x0,y0,z0; @@ -8506,7 +8504,7 @@ void PPPM_disp::fieldforce_a_ik() for arithmetic mixing rule for the ad scheme ------------------------------------------------------------------------- */ -void PPPM_disp::fieldforce_a_ad() +void PPPMDisp::fieldforce_a_ad() { int i,l,m,n,nx,ny,nz,mx,my,mz; FFT_SCALAR dx,dy,dz,x0,y0,z0; @@ -8667,7 +8665,7 @@ void PPPM_disp::fieldforce_a_ad() for arithmetic mixing rule for per atom quantities ------------------------------------------------------------------------- */ -void PPPM_disp::fieldforce_a_peratom() +void PPPMDisp::fieldforce_a_peratom() { int i,l,m,n,nx,ny,nz,mx,my,mz; FFT_SCALAR dx,dy,dz,x0,y0,z0; @@ -8801,7 +8799,7 @@ void PPPM_disp::fieldforce_a_peratom() map nprocs to NX by NY grid as PX by PY procs - return optimal px,py ------------------------------------------------------------------------- */ -void PPPM_disp::procs2grid2d(int nprocs, int nx, int ny, int *px, int *py) +void PPPMDisp::procs2grid2d(int nprocs, int nx, int ny, int *px, int *py) { // loop thru all possible factorizations of nprocs // surf = surface area of largest proc sub-domain @@ -8840,7 +8838,7 @@ void PPPM_disp::procs2grid2d(int nprocs, int nx, int ny, int *px, int *py) dx,dy,dz = distance of particle from "lower left" grid point ------------------------------------------------------------------------- */ -void PPPM_disp::compute_rho1d(const FFT_SCALAR &dx, const FFT_SCALAR &dy, +void PPPMDisp::compute_rho1d(const FFT_SCALAR &dx, const FFT_SCALAR &dy, const FFT_SCALAR &dz, int ord, double** rho_c, double** r1d) { int k,l; @@ -8865,7 +8863,7 @@ void PPPM_disp::compute_rho1d(const FFT_SCALAR &dx, const FFT_SCALAR &dy, dx,dy,dz = distance of particle from "lower left" grid point ------------------------------------------------------------------------- */ -void PPPM_disp::compute_drho1d(const FFT_SCALAR &dx, const FFT_SCALAR &dy, +void PPPMDisp::compute_drho1d(const FFT_SCALAR &dx, const FFT_SCALAR &dy, const FFT_SCALAR &dz, int ord, double** drho_c, double** dr1d) { int k,l; @@ -8904,13 +8902,13 @@ void PPPM_disp::compute_drho1d(const FFT_SCALAR &dx, const FFT_SCALAR &dy, rho_coeff(l,((k+mod(n+1,2))/2) = a(l,k) ------------------------------------------------------------------------- */ -void PPPM_disp::compute_rho_coeff(double** coeff , double** dcoeff, int ord) +void PPPMDisp::compute_rho_coeff(double** coeff , double** dcoeff, int ord) { int j,k,l,m; FFT_SCALAR s; FFT_SCALAR **a; - memory->create2d_offset(a,ord,-ord,ord,"pppm_disp:a"); + memory->create2d_offset(a,ord,-ord,ord,"pppm/disp:a"); for (k = -ord; k <= ord; k++) for (l = 0; l < ord; l++) @@ -8953,7 +8951,7 @@ void PPPM_disp::compute_rho_coeff(double** coeff , double** dcoeff, int ord) 111, 3155). Slabs defined here to be parallel to the xy plane. ------------------------------------------------------------------------- */ -void PPPM_disp::slabcorr(int eflag) +void PPPMDisp::slabcorr(int eflag) { // compute local contribution to global dipole moment @@ -8995,7 +8993,7 @@ void PPPM_disp::slabcorr(int eflag) perform and time the 1d FFTs required for N timesteps ------------------------------------------------------------------------- */ -int PPPM_disp::timing_1d(int n, double &time1d) +int PPPMDisp::timing_1d(int n, double &time1d) { double time1,time2; int mixing = 1; @@ -9049,7 +9047,7 @@ int PPPM_disp::timing_1d(int n, double &time1d) perform and time the 3d FFTs required for N timesteps ------------------------------------------------------------------------- */ -int PPPM_disp::timing_3d(int n, double &time3d) +int PPPMDisp::timing_3d(int n, double &time3d) { double time1,time2; int mixing = 1; @@ -9105,7 +9103,7 @@ int PPPM_disp::timing_3d(int n, double &time3d) memory usage of local arrays ------------------------------------------------------------------------- */ -double PPPM_disp::memory_usage() +double PPPMDisp::memory_usage() { double bytes = nmax*3 * sizeof(double); int mixing = 1; diff --git a/src/KSPACE/pppm_disp.h b/src/KSPACE/pppm_disp.h index 3a219d7595..6087a7b36e 100755 --- a/src/KSPACE/pppm_disp.h +++ b/src/KSPACE/pppm_disp.h @@ -13,7 +13,7 @@ #ifdef KSPACE_CLASS -KSpaceStyle(pppm_disp,PPPM_disp) +KSpaceStyle(pppm/disp,PPPMDisp) #else @@ -39,10 +39,10 @@ namespace LAMMPS_NS { #define EWALD_MAXORDER 6 #define EWALD_FUNCS 3 -class PPPM_disp : public KSpace { +class PPPMDisp : public KSpace { public: - PPPM_disp(class LAMMPS *, int, char **); - virtual ~PPPM_disp(); + PPPMDisp(class LAMMPS *, int, char **); + virtual ~PPPMDisp(); virtual void init(); virtual void setup(); virtual void compute(int, int); @@ -55,7 +55,6 @@ class PPPM_disp : public KSpace { /* ---------------------------------------------------------------------- Variables needed for calculating the 1/r and 1/r^6 potential ------------------------------------------------------------------------- */ - int function[EWALD_FUNCS]; diff --git a/src/KSPACE/pppm_disp_tip4p.cpp b/src/KSPACE/pppm_disp_tip4p.cpp index 29ac1dcea2..c777b2660b 100755 --- a/src/KSPACE/pppm_disp_tip4p.cpp +++ b/src/KSPACE/pppm_disp_tip4p.cpp @@ -41,22 +41,22 @@ using namespace MathConst; /* ---------------------------------------------------------------------- */ -PPPMDISPTIP4P::PPPMDISPTIP4P(LAMMPS *lmp, int narg, char **arg) : - PPPM_disp(lmp, narg, arg) +PPPMDispTIP4P::PPPMDispTIP4P(LAMMPS *lmp, int narg, char **arg) : + PPPMDisp(lmp, narg, arg) { tip4pflag = 1; } /* ---------------------------------------------------------------------- */ -void PPPMDISPTIP4P::init() +void PPPMDispTIP4P::init() { // TIP4P PPPM requires newton on, b/c it computes forces on ghost atoms if (force->newton == 0) error->all(FLERR,"Kspace style pppm/disp/tip4p requires newton on"); - PPPM_disp::init(); + PPPMDisp::init(); } /* ---------------------------------------------------------------------- @@ -65,7 +65,7 @@ void PPPMDISPTIP4P::init() store central grid pt indices in part2grid array ------------------------------------------------------------------------- */ -void PPPMDISPTIP4P::particle_map_c(double delx, double dely, double delz, +void PPPMDispTIP4P::particle_map_c(double delx, double dely, double delz, double sft, int** p2g, int nup, int nlow, int nxlo, int nylo, int nzlo, int nxhi, int nyhi, int nzhi) @@ -115,7 +115,7 @@ void PPPMDISPTIP4P::particle_map_c(double delx, double dely, double delz, in global grid ------------------------------------------------------------------------- */ -void PPPMDISPTIP4P::make_rho_c() +void PPPMDispTIP4P::make_rho_c() { int i,l,m,n,nx,ny,nz,mx,my,mz,iH1,iH2; FFT_SCALAR dx,dy,dz,x0,y0,z0; @@ -172,7 +172,7 @@ void PPPMDISPTIP4P::make_rho_c() for ik differentiation ------------------------------------------------------------------------- */ -void PPPMDISPTIP4P::fieldforce_c_ik() +void PPPMDispTIP4P::fieldforce_c_ik() { int i,l,m,n,nx,ny,nz,mx,my,mz; FFT_SCALAR dx,dy,dz,x0,y0,z0; @@ -260,7 +260,7 @@ void PPPMDISPTIP4P::fieldforce_c_ik() for ad scheme ------------------------------------------------------------------------- */ -void PPPMDISPTIP4P::fieldforce_c_ad() +void PPPMDispTIP4P::fieldforce_c_ad() { int i,l,m,n,nx,ny,nz,mx,my,mz; FFT_SCALAR dx,dy,dz,x0,y0,z0,dx0,dy0,dz0; @@ -383,7 +383,7 @@ void PPPMDISPTIP4P::fieldforce_c_ad() interpolate from grid to get electric field & force on my particles ------------------------------------------------------------------------- */ -void PPPMDISPTIP4P::fieldforce_c_peratom() +void PPPMDispTIP4P::fieldforce_c_peratom() { int i,l,m,n,nx,ny,nz,mx,my,mz; FFT_SCALAR dx,dy,dz,x0,y0,z0; @@ -490,7 +490,7 @@ void PPPMDISPTIP4P::fieldforce_c_peratom() also return local indices iH1,iH2 of H atoms ------------------------------------------------------------------------- */ -void PPPMDISPTIP4P::find_M(int i, int &iH1, int &iH2, double *xM) +void PPPMDispTIP4P::find_M(int i, int &iH1, int &iH2, double *xM) { iH1 = atom->map(atom->tag[i] + 1); iH2 = atom->map(atom->tag[i] + 2); diff --git a/src/KSPACE/pppm_disp_tip4p.h b/src/KSPACE/pppm_disp_tip4p.h index be08f78912..65ddac810d 100755 --- a/src/KSPACE/pppm_disp_tip4p.h +++ b/src/KSPACE/pppm_disp_tip4p.h @@ -13,7 +13,7 @@ #ifdef KSPACE_CLASS -KSpaceStyle(pppm_disp/tip4p,PPPMDISPTIP4P) +KSpaceStyle(pppm/disp/tip4p,PPPMDispTIP4P) #else @@ -24,10 +24,10 @@ KSpaceStyle(pppm_disp/tip4p,PPPMDISPTIP4P) namespace LAMMPS_NS { -class PPPMDISPTIP4P : public PPPM_disp { +class PPPMDispTIP4P : public PPPMDisp { public: - PPPMDISPTIP4P(class LAMMPS *, int, char **); - virtual ~PPPMDISPTIP4P () {}; + PPPMDispTIP4P(class LAMMPS *, int, char **); + virtual ~PPPMDispTIP4P () {}; void init(); protected: diff --git a/src/USER-OMP/pppm_proxy.cpp b/src/USER-OMP/pppm_proxy.cpp index 25c2158a08..63695c2032 100644 --- a/src/USER-OMP/pppm_proxy.cpp +++ b/src/USER-OMP/pppm_proxy.cpp @@ -24,15 +24,17 @@ using namespace LAMMPS_NS; /* ---------------------------------------------------------------------- */ PPPMProxy::PPPMProxy(LAMMPS *lmp, int narg, char **arg) : - PPPM(lmp, narg, arg), ThrOMP(lmp, THR_KSPACE|THR_PROXY) { need_setup=1; } + PPPM(lmp, narg, arg), ThrOMP(lmp, THR_KSPACE|THR_PROXY) +{ + proxyflag = 1; + need_setup=1; +} /* ---------------------------------------------------------------------- */ void PPPMProxy::setup_proxy() { - if (need_setup) - PPPM::setup(); - + if (need_setup) PPPM::setup(); need_setup = 0; } diff --git a/src/USER-OMP/pppm_tip4p_proxy.cpp b/src/USER-OMP/pppm_tip4p_proxy.cpp index db851dec5b..9dcebf3d4b 100644 --- a/src/USER-OMP/pppm_tip4p_proxy.cpp +++ b/src/USER-OMP/pppm_tip4p_proxy.cpp @@ -24,15 +24,17 @@ using namespace LAMMPS_NS; /* ---------------------------------------------------------------------- */ PPPMTIP4PProxy::PPPMTIP4PProxy(LAMMPS *lmp, int narg, char **arg) : - PPPMTIP4P(lmp, narg, arg), ThrOMP(lmp, THR_KSPACE|THR_PROXY) { need_setup=1; } + PPPMTIP4P(lmp, narg, arg), ThrOMP(lmp, THR_KSPACE|THR_PROXY) +{ + proxyflag = 1; + need_setup=1; +} /* ---------------------------------------------------------------------- */ void PPPMTIP4PProxy::setup_proxy() { - if (need_setup) - PPPMTIP4P::setup(); - + if (need_setup) PPPMTIP4P::setup(); need_setup=0; }